Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2948. 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 20-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3b h3_optfreqinput.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine 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; -------------- bh3nh3 optfreq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.87365 -0.5044 1.21222 H 0. 1.00881 1.21222 H 0.87365 -0.5044 1.21222 H 0.87365 0.5044 -1.04111 H 0. -1.00881 -1.04111 H -0.87365 0.5044 -1.04111 N 0. 0. -0.68444 B 0. 0. 0.85556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.07 estimate D2E/DX2 ! ! R2 R(2,8) 1.07 estimate D2E/DX2 ! ! R3 R(3,8) 1.07 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4712 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.4712 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) -60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 180.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 60.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -60.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 180.0 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 -0.873651 -0.504403 1.212222 2 1 0 0.000000 1.008806 1.212222 3 1 0 0.873651 -0.504403 1.212222 4 1 0 0.873651 0.504403 -1.041111 5 1 0 0.000000 -1.008806 -1.041111 6 1 0 -0.873651 0.504403 -1.041111 7 7 0 0.000000 0.000000 -0.684444 8 5 0 0.000000 0.000000 0.855556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747302 0.000000 4 H 3.024610 2.468846 2.468846 0.000000 5 H 2.468846 3.024610 2.468846 1.747303 0.000000 6 H 2.468846 2.468846 3.024610 1.747303 1.747303 7 N 2.148263 2.148263 2.148263 1.070000 1.070000 8 B 1.070000 1.070000 1.070000 2.148263 2.148263 6 7 8 6 H 0.000000 7 N 1.070000 0.000000 8 B 2.148263 1.540000 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 -1.008806 -1.212222 2 1 0 0.873651 0.504403 -1.212222 3 1 0 -0.873651 0.504403 -1.212222 4 1 0 0.000000 1.008806 1.041111 5 1 0 -0.873651 -0.504403 1.041111 6 1 0 0.873651 -0.504403 1.041111 7 7 0 0.000000 0.000000 0.684445 8 5 0 0.000000 0.000000 -0.855555 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231867 19.8877518 19.8877518 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 42.3267005443 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= 6.29D-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) = -83.1815803796 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0056 ********************************************************************** 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) (A2) (E) (E) (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 -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00146 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08956 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736461 -0.016947 -0.016947 0.005235 -0.002696 -0.002696 2 H -0.016947 0.736461 -0.016947 -0.002696 0.005235 -0.002696 3 H -0.016947 -0.016947 0.736461 -0.002696 -0.002696 0.005235 4 H 0.005235 -0.002696 -0.002696 0.435373 -0.021025 -0.021025 5 H -0.002696 0.005235 -0.002696 -0.021025 0.435373 -0.021025 6 H -0.002696 -0.002696 0.005235 -0.021025 -0.021025 0.435373 7 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 8 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 7 8 1 H -0.029759 0.427829 2 H -0.029759 0.427829 3 H -0.029759 0.427829 4 H 0.332811 -0.029717 5 H 0.332811 -0.029717 6 H 0.332811 -0.029717 7 N 6.407332 0.235408 8 B 0.235408 3.628142 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 N -0.551897 8 B -0.057887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359324 8 B -0.359324 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7542 ZZZ= 14.8890 XYY= 0.0000 XXY= -1.7542 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3371 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.0692 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= -1.0692 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.232670054431D+01 E-N=-2.770791952517D+02 KE= 8.271474479962D+01 Symmetry A' KE= 7.850248289009D+01 Symmetry A" KE= 4.212261909524D+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 -0.073653574 -0.042523910 0.022872655 2 1 0.000000001 0.085047821 0.022872655 3 1 0.073653573 -0.042523911 0.022872655 4 1 -0.032244150 -0.018616169 0.005948235 5 1 0.000000000 0.037232338 0.005948235 6 1 0.032244150 -0.018616169 0.005948235 7 7 0.000000000 0.000000000 -0.055588295 8 5 0.000000000 0.000000000 -0.030874374 ------------------------------------------------------------------- Cartesian Forces: Max 0.085047821 RMS 0.036272718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087808071 RMS 0.032319565 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 --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83624181D-02 EMin= 3.69149131D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241331 RMS(Int)= 0.00097790 Iteration 2 RMS(Cart)= 0.00138372 RMS(Int)= 0.00017422 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 6.63D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A2 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A3 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A4 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A5 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A6 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A7 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A8 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A9 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A10 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A11 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A12 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.087808 0.000015 NO RMS Force 0.032320 0.000010 NO Maximum Displacement 0.155597 0.000060 NO RMS Displacement 0.062100 0.000040 NO Predicted change in Energy=-3.501601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.944958 -0.545572 1.238158 2 1 0 0.000000 1.091144 1.238158 3 1 0 0.944958 -0.545572 1.238158 4 1 0 0.839765 0.484838 -1.069285 5 1 0 0.000000 -0.969677 -1.069285 6 1 0 -0.839765 0.484838 -1.069285 7 7 0 0.000000 0.000000 -0.702101 8 5 0 0.000000 0.000000 0.879926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 3.093748 2.529250 2.529250 0.000000 5 H 2.529250 3.093748 2.529250 1.679529 0.000000 6 H 2.529250 2.529250 3.093748 1.679529 1.679529 7 N 2.226028 2.226028 2.226028 1.036869 1.036869 8 B 1.148445 1.148445 1.148445 2.177084 2.177084 6 7 8 6 H 0.000000 7 N 1.036869 0.000000 8 B 2.177084 1.582027 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 -1.091144 -1.238628 2 1 0 0.944958 0.545572 -1.238628 3 1 0 -0.944958 0.545572 -1.238628 4 1 0 0.000000 0.969677 1.068815 5 1 0 -0.839765 -0.484838 1.068815 6 1 0 0.839765 -0.484838 1.068815 7 7 0 0.000000 0.000000 0.701631 8 5 0 0.000000 0.000000 -0.880396 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4429973 18.9025897 18.9025897 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 41.5283794486 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= 8.69D-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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2161224759 A.U. after 11 cycles NFock= 11 Conv=0.43D-09 -V/T= 2.0083 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 -0.027724023 -0.016006472 0.005486046 2 1 0.000000000 0.032012945 0.005486046 3 1 0.027724023 -0.016006472 0.005486046 4 1 -0.012295402 -0.007098754 0.002823689 5 1 0.000000000 0.014197507 0.002823689 6 1 0.012295402 -0.007098754 0.002823689 7 7 0.000000000 0.000000000 -0.028772157 8 5 0.000000000 0.000000000 0.003842951 ------------------------------------------------------------------- Cartesian Forces: Max 0.032012945 RMS 0.013898454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126933 RMS 0.012421971 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= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64816010D-03 EMin= 3.69149131D-03 Quartic linear search produced a step of 0.80873. Iteration 1 RMS(Cart)= 0.05500797 RMS(Int)= 0.00232068 Iteration 2 RMS(Cart)= 0.00288798 RMS(Int)= 0.00097232 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097229 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097229 ClnCor: largest displacement from symmetrization is 3.02D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11989 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11989 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11989 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A2 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A3 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A4 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A5 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A6 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A7 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A8 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A9 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A10 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A11 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A12 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032127 0.000015 NO RMS Force 0.012422 0.000010 NO Maximum Displacement 0.143727 0.000060 NO RMS Displacement 0.054682 0.000040 NO Predicted change in Energy=-6.141083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.010826 -0.583601 1.240322 2 1 0 0.000000 1.167201 1.240322 3 1 0 1.010826 -0.583601 1.240322 4 1 0 0.812104 0.468869 -1.084575 5 1 0 0.000000 -0.937737 -1.084575 6 1 0 -0.812104 0.468869 -1.084575 7 7 0 0.000000 0.000000 -0.710161 8 5 0 0.000000 0.000000 0.927364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021652 0.000000 3 H 2.021652 2.021652 0.000000 4 H 3.136225 2.559751 2.559751 0.000000 5 H 2.559751 3.136225 2.559751 1.624208 0.000000 6 H 2.559751 2.559751 3.136225 1.624208 1.624208 7 N 2.273047 2.273047 2.273047 1.009721 1.009721 8 B 1.208429 1.208429 1.208429 2.219741 2.219741 6 7 8 6 H 0.000000 7 N 1.009721 0.000000 8 B 2.219741 1.637525 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 -1.167201 -1.232937 2 1 0 1.010826 0.583601 -1.232937 3 1 0 -1.010826 0.583601 -1.232937 4 1 0 0.000000 0.937737 1.091960 5 1 0 -0.812104 -0.468869 1.091960 6 1 0 0.812104 -0.468869 1.091960 7 7 0 0.000000 0.000000 0.717546 8 5 0 0.000000 0.000000 -0.919979 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5643997 17.9789648 17.9789648 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 40.8588995355 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= 1.07D-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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2242422806 A.U. after 10 cycles NFock= 10 Conv=0.56D-09 -V/T= 2.0095 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 -0.000736171 -0.000425028 0.000284120 2 1 0.000000000 0.000850057 0.000284120 3 1 0.000736171 -0.000425028 0.000284120 4 1 0.007271788 0.004198368 -0.001672325 5 1 0.000000000 -0.008396737 -0.001672325 6 1 -0.007271787 0.004198369 -0.001672325 7 7 0.000000000 0.000000000 -0.001517647 8 5 0.000000000 0.000000000 0.005682262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396737 RMS 0.003271766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418239 RMS 0.003105282 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= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2617D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35333918D-04 EMin= 3.69149131D-03 Quartic linear search produced a step of -0.02965. Iteration 1 RMS(Cart)= 0.00987318 RMS(Int)= 0.00006129 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002967 ClnCor: largest displacement from symmetrization is 2.19D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A2 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A3 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A4 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A5 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A6 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A7 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A8 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A9 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A10 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A11 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A12 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008418 0.000015 NO RMS Force 0.003105 0.000010 NO Maximum Displacement 0.023848 0.000060 NO RMS Displacement 0.009859 0.000040 NO Predicted change in Energy=-3.769462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.014034 -0.585453 1.245762 2 1 0 0.000000 1.170906 1.245762 3 1 0 1.014034 -0.585453 1.245762 4 1 0 0.823033 0.475178 -1.089168 5 1 0 0.000000 -0.950357 -1.089168 6 1 0 -0.823033 0.475178 -1.089168 7 7 0 0.000000 0.000000 -0.718058 8 5 0 0.000000 0.000000 0.932723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028069 0.000000 3 H 2.028069 2.028069 0.000000 4 H 3.154624 2.571637 2.571637 0.000000 5 H 2.571637 3.154624 2.571637 1.646066 0.000000 6 H 2.571637 2.571637 3.154624 1.646066 1.646066 7 N 2.286397 2.286397 2.286397 1.020245 1.020245 8 B 1.212029 1.212029 1.212029 2.234105 2.234105 6 7 8 6 H 0.000000 7 N 1.020245 0.000000 8 B 2.234105 1.650782 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 -1.170906 -1.239818 2 1 0 1.014034 0.585453 -1.239818 3 1 0 -1.014034 0.585453 -1.239818 4 1 0 0.000000 0.950357 1.095112 5 1 0 -0.823033 -0.475178 1.095112 6 1 0 0.823033 -0.475178 1.095112 7 7 0 0.000000 0.000000 0.724002 8 5 0 0.000000 0.000000 -0.926780 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991638 17.7328508 17.7328508 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 40.5593476219 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= 1.09D-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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2246198817 A.U. after 10 cycles NFock= 10 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 0.000596865 0.000344600 -0.000416150 2 1 0.000000000 -0.000689200 -0.000416150 3 1 -0.000596865 0.000344600 -0.000416150 4 1 -0.000788970 -0.000455512 0.000753727 5 1 0.000000000 0.000911024 0.000753727 6 1 0.000788970 -0.000455512 0.000753727 7 7 0.000000000 0.000000000 -0.005315855 8 5 0.000000000 0.000000000 0.004303125 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315855 RMS 0.001484839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054675 RMS 0.000758241 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.78D-04 DEPred=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3895D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13620 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.96917343D-05 EMin= 3.69149131D-03 Quartic linear search produced a step of 0.01564. Iteration 1 RMS(Cart)= 0.00210007 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00305 0.00039 0.01392 0.01432 3.13384 A1 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A2 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A3 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A4 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A5 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A6 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A7 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A8 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A9 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A10 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A11 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A12 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003055 0.000015 NO RMS Force 0.000758 0.000010 NO Maximum Displacement 0.007226 0.000060 NO RMS Displacement 0.002099 0.000040 NO Predicted change in Energy=-2.988502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.014575 -0.585765 1.246627 2 1 0 0.000000 1.171530 1.246627 3 1 0 1.014575 -0.585765 1.246627 4 1 0 0.823140 0.475240 -1.090058 5 1 0 0.000000 -0.950481 -1.090058 6 1 0 -0.823140 0.475240 -1.090058 7 7 0 0.000000 0.000000 -0.721810 8 5 0 0.000000 0.000000 0.936547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 3.156426 2.573417 2.573417 0.000000 5 H 2.573417 3.156426 2.573417 1.646281 0.000000 6 H 2.573417 2.573417 3.156426 1.646281 1.646281 7 N 2.290682 2.290682 2.290682 1.019323 1.019323 8 B 1.211871 1.211871 1.211871 2.238424 2.238424 6 7 8 6 H 0.000000 7 N 1.019323 0.000000 8 B 2.238424 1.658357 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 -1.171530 -1.241084 2 1 0 1.014575 0.585765 -1.241084 3 1 0 -1.014575 0.585765 -1.241084 4 1 0 0.000000 0.950481 1.095601 5 1 0 -0.823140 -0.475240 1.095601 6 1 0 0.823140 -0.475240 1.095601 7 7 0 0.000000 0.000000 0.727353 8 5 0 0.000000 0.000000 -0.931004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443626 17.6278614 17.6278614 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 40.5011685139 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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2246655817 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.000628703 0.000362982 -0.000362114 2 1 0.000000000 -0.000725964 -0.000362114 3 1 -0.000628703 0.000362982 -0.000362114 4 1 -0.000366284 -0.000211474 0.000362395 5 1 0.000000000 0.000422948 0.000362395 6 1 0.000366284 -0.000211474 0.000362395 7 7 0.000000000 0.000000000 -0.002668689 8 5 0.000000000 0.000000000 0.002667847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668689 RMS 0.000845192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581505 RMS 0.000449536 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.3895D+00 5.1129D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31657 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48554168D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13223 -1.13223 Iteration 1 RMS(Cart)= 0.00226617 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 3.64D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13384 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A2 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A3 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A4 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A5 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A6 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A7 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A8 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A9 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A10 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A11 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A12 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001582 0.000015 NO RMS Force 0.000450 0.000010 NO Maximum Displacement 0.009114 0.000060 NO RMS Displacement 0.002266 0.000040 NO Predicted change in Energy=-2.141997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.014229 -0.585565 1.246916 2 1 0 0.000000 1.171130 1.246916 3 1 0 1.014229 -0.585565 1.246916 4 1 0 0.823388 0.475383 -1.090668 5 1 0 0.000000 -0.950767 -1.090668 6 1 0 -0.823388 0.475383 -1.090668 7 7 0 0.000000 0.000000 -0.725670 8 5 0 0.000000 0.000000 0.941370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 3.157015 2.574166 1.646776 0.000000 6 H 2.574166 2.574166 3.157015 1.646776 1.646776 7 N 2.294044 2.294044 2.294044 1.018421 1.018421 8 B 1.210332 1.210332 1.210332 2.243465 2.243465 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243465 1.667040 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 -1.171130 -1.241588 2 1 0 1.014229 0.585565 -1.241588 3 1 0 -1.014229 0.585565 -1.241588 4 1 0 0.000000 0.950767 1.095996 5 1 0 -0.823388 -0.475383 1.095996 6 1 0 0.823388 -0.475383 1.095996 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570260 17.5156644 17.5156644 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 40.4454321995 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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2246885642 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000190190 0.000109806 -0.000082561 2 1 0.000000000 -0.000219613 -0.000082561 3 1 -0.000190190 0.000109806 -0.000082561 4 1 0.000011949 0.000006899 -0.000052285 5 1 0.000000000 -0.000013797 -0.000052285 6 1 -0.000011949 0.000006899 -0.000052285 7 7 0.000000000 0.000000000 0.000054466 8 5 0.000000000 0.000000000 0.000350071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350071 RMS 0.000111696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233342 RMS 0.000082950 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 1 2 3 4 5 6 DE= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3895D+00 6.1878D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19078 0.26637 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.93678932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36773 -0.71870 0.35097 Iteration 1 RMS(Cart)= 0.00036949 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 8.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R2 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R3 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A2 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A3 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A4 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A5 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A6 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A7 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A8 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A9 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A10 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A11 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A12 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000233 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.001201 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-4.048683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013878 -0.585363 1.246961 2 1 0 0.000000 1.170726 1.246961 3 1 0 1.013878 -0.585363 1.246961 4 1 0 0.823360 0.475367 -1.090899 5 1 0 0.000000 -0.950735 -1.090899 6 1 0 -0.823360 0.475367 -1.090899 7 7 0 0.000000 0.000000 -0.725748 8 5 0 0.000000 0.000000 0.942006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027756 0.000000 3 H 2.027756 2.027756 0.000000 4 H 3.156926 2.574303 2.574303 0.000000 5 H 2.574303 3.156926 2.574303 1.646721 0.000000 6 H 2.574303 2.574303 3.156926 1.646721 1.646721 7 N 2.293944 2.293944 2.293944 1.018446 1.018446 8 B 1.209792 1.209792 1.209792 2.244237 2.244237 6 7 8 6 H 0.000000 7 N 1.018446 0.000000 8 B 2.244237 1.667754 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 -1.170726 -1.241518 2 1 0 1.013878 0.585363 -1.241518 3 1 0 -1.013878 0.585363 -1.241518 4 1 0 0.000000 0.950735 1.096342 5 1 0 -0.823360 -0.475367 1.096342 6 1 0 0.823360 -0.475367 1.096342 7 7 0 0.000000 0.000000 0.731191 8 5 0 0.000000 0.000000 -0.936563 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4895767 17.5066326 17.5066326 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 40.4425818691 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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2246890707 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000006220 0.000003591 -0.000007393 2 1 0.000000000 -0.000007183 -0.000007393 3 1 -0.000006220 0.000003591 -0.000007393 4 1 0.000001276 0.000000737 -0.000025130 5 1 0.000000000 -0.000001474 -0.000025130 6 1 -0.000001276 0.000000737 -0.000025130 7 7 0.000000000 0.000000000 0.000083307 8 5 0.000000000 0.000000000 0.000014263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083307 RMS 0.000019752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022035 RMS 0.000011429 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 1 2 3 4 5 6 7 DE= -5.07D-07 DEPred=-4.05D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.42D-03 DXMaxT set to 8.26D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05523 0.05523 0.06685 0.06685 Eigenvalues --- 0.08558 0.14058 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18530 0.25091 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33920 -0.44564 0.18768 -0.08124 Iteration 1 RMS(Cart)= 0.00007385 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.54D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R2 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R3 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R4 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R5 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R6 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R7 3.15160 -0.00001 -0.00013 -0.00001 -0.00014 3.15146 A1 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A2 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A3 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A4 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A5 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A6 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A7 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A8 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A9 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82558 A10 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A11 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82558 A12 1.82562 -0.00001 0.00004 -0.00008 -0.00004 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000247 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-1.155183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 1.246966 2 1 0 0.000000 1.170717 1.246966 3 1 0 1.013870 -0.585358 1.246966 4 1 0 0.823315 0.475341 -1.090966 5 1 0 0.000000 -0.950682 -1.090966 6 1 0 -0.823315 0.475341 -1.090966 7 7 0 0.000000 0.000000 -0.725617 8 5 0 0.000000 0.000000 0.942064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156939 2.574359 2.574359 0.000000 5 H 2.574359 3.156939 2.574359 1.646630 0.000000 6 H 2.574359 2.574359 3.156939 1.646630 1.646630 7 N 2.293831 2.293831 2.293831 1.018468 1.018468 8 B 1.209770 1.209770 1.209770 2.244328 2.244328 6 7 8 6 H 0.000000 7 N 1.018468 0.000000 8 B 2.244328 1.667681 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 -1.170717 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 -1.013870 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 7 0 0.000000 0.000000 0.731117 8 5 0 0.000000 0.000000 -0.936564 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934766 17.5073997 17.5073997 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 40.4430757012 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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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) = -83.2246890875 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 -0.000000705 -0.000000407 0.000000383 2 1 0.000000000 0.000000814 0.000000383 3 1 0.000000705 -0.000000407 0.000000383 4 1 -0.000000074 -0.000000043 -0.000002518 5 1 0.000000000 0.000000086 -0.000002518 6 1 0.000000074 -0.000000043 -0.000002518 7 7 0.000000000 0.000000000 0.000001635 8 5 0.000000000 0.000000000 0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004770 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005919 RMS 0.000001575 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 1 2 3 4 5 6 7 8 DE= -1.67D-08 DEPred=-1.16D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.41D-04 DXMaxT set to 8.26D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05521 0.05521 0.06685 0.06685 Eigenvalues --- 0.08241 0.10663 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18540 0.26233 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05376 -0.01286 -0.05871 0.03706 -0.01925 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 5.51D-10 for atom 6. 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 3.15146 0.00001 0.00003 0.00000 0.00003 3.15149 A1 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A2 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A3 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A4 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A5 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A6 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82558 0.00000 0.00000 0.00000 0.00000 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 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.400160D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.877 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.877 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0219 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.877 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0219 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0219 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8735 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8735 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5979 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8735 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5979 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5979 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 180.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 60.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -60.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 1.246966 2 1 0 0.000000 1.170717 1.246966 3 1 0 1.013870 -0.585358 1.246966 4 1 0 0.823315 0.475341 -1.090966 5 1 0 0.000000 -0.950682 -1.090966 6 1 0 -0.823315 0.475341 -1.090966 7 7 0 0.000000 0.000000 -0.725617 8 5 0 0.000000 0.000000 0.942064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156939 2.574359 2.574359 0.000000 5 H 2.574359 3.156939 2.574359 1.646630 0.000000 6 H 2.574359 2.574359 3.156939 1.646630 1.646630 7 N 2.293831 2.293831 2.293831 1.018468 1.018468 8 B 1.209770 1.209770 1.209770 2.244328 2.244328 6 7 8 6 H 0.000000 7 N 1.018468 0.000000 8 B 2.244328 1.667681 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 -1.170717 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 -1.013870 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 7 0 0.000000 0.000000 0.731117 8 5 0 0.000000 0.000000 -0.936564 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934766 17.5073997 17.5073997 ********************************************************************** 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 -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 0.003406 -0.001442 -0.001442 2 H -0.020034 0.766689 -0.020034 -0.001442 0.003406 -0.001442 3 H -0.020034 -0.020034 0.766689 -0.001442 -0.001442 0.003406 4 H 0.003406 -0.001442 -0.001442 0.418936 -0.021356 -0.021356 5 H -0.001442 0.003406 -0.001442 -0.021356 0.418936 -0.021356 6 H -0.001442 -0.001442 0.003406 -0.021356 -0.021356 0.418936 7 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 8 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 7 8 1 H -0.027572 0.417381 2 H -0.027572 0.417381 3 H -0.027572 0.417381 4 H 0.338534 -0.017555 5 H 0.338534 -0.017555 6 H 0.338534 -0.017555 7 N 6.475547 0.182985 8 B 0.182985 3.582094 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 N -0.591418 8 B 0.035445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315410 8 B -0.315410 Electronic spatial extent (au): = 117.9145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3848 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044307570116D+01 E-N=-2.729738891751D+02 KE= 8.236811651338D+01 Symmetry A' KE= 7.822528774480D+01 Symmetry A" KE= 4.142828768581D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SS11012|2 0-Nov-2014|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||bh3nh3 optfreq||0,1|H,-1.0138704674, -0.5853583786,1.2469659877|H,0.0000000075,1.1707167703,1.2469659877|H, 1.0138704599,-0.5853583916,1.2469659877|H,0.8233150518,0.4753411597,-1 .0909663527|H,-0.0000000061,-0.9506823301,-1.0909663527|H,-0.823315045 7,0.4753411703,-1.0909663527|N,0.,0.,-0.7256170704|B,0.,0.,0.942063851 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=6.294e-010|R MSF=1.398e-006|Dipole=0.,0.,-2.1892915|Quadrupole=0.1326633,0.1326633, -0.2653266,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 14:16:51 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.chk" -------------- bh3nh3 optfreq -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0138704674,-0.5853583786,1.2469659877 H,0,0.0000000075,1.1707167703,1.2469659877 H,0,1.0138704599,-0.5853583916,1.2469659877 H,0,0.8233150518,0.4753411597,-1.0909663527 H,0,-0.0000000061,-0.9506823301,-1.0909663527 H,0,-0.8233150457,0.4753411703,-1.0909663527 N,0,0.,0.,-0.7256170704 B,0,0.,0.,0.942063851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 107.877 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 107.877 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 111.0219 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 107.877 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 111.0219 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 111.0219 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 113.8735 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 113.8735 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 104.5979 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 113.8735 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 104.5979 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 104.5979 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) -60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 1.246966 2 1 0 0.000000 1.170717 1.246966 3 1 0 1.013870 -0.585358 1.246966 4 1 0 0.823315 0.475341 -1.090966 5 1 0 0.000000 -0.950682 -1.090966 6 1 0 -0.823315 0.475341 -1.090966 7 7 0 0.000000 0.000000 -0.725617 8 5 0 0.000000 0.000000 0.942064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156939 2.574359 2.574359 0.000000 5 H 2.574359 3.156939 2.574359 1.646630 0.000000 6 H 2.574359 2.574359 3.156939 1.646630 1.646630 7 N 2.293831 2.293831 2.293831 1.018468 1.018468 8 B 1.209770 1.209770 1.209770 2.244328 2.244328 6 7 8 6 H 0.000000 7 N 1.018468 0.000000 8 B 2.244328 1.667681 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 -1.170717 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 -1.013870 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 7 0 0.000000 0.000000 0.731117 8 5 0 0.000000 0.000000 -0.936564 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934766 17.5073997 17.5073997 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 40.4430757012 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\ss11012\Desktop\yr3compleb\nh3bh3 optimisation\sg_nh3bh3_optfreqinput.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 (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) 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -83.2246890875 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.45D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 0.003406 -0.001442 -0.001442 2 H -0.020034 0.766689 -0.020034 -0.001442 0.003406 -0.001442 3 H -0.020034 -0.020034 0.766689 -0.001442 -0.001442 0.003406 4 H 0.003406 -0.001442 -0.001442 0.418936 -0.021356 -0.021356 5 H -0.001442 0.003406 -0.001442 -0.021356 0.418936 -0.021356 6 H -0.001442 -0.001442 0.003406 -0.021356 -0.021356 0.418936 7 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 8 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 7 8 1 H -0.027572 0.417381 2 H -0.027572 0.417381 3 H -0.027572 0.417381 4 H 0.338534 -0.017555 5 H 0.338534 -0.017555 6 H 0.338534 -0.017555 7 N 6.475547 0.182985 8 B 0.182985 3.582094 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 N -0.591418 8 B 0.035445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315410 8 B -0.315410 APT charges: 1 1 H -0.235328 2 H -0.235330 3 H -0.235330 4 H 0.180661 5 H 0.180661 6 H 0.180661 7 N -0.363351 8 B 0.527359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178631 8 B -0.178628 Electronic spatial extent (au): = 117.9145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3848 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044307570116D+01 E-N=-2.729738891751D+02 KE= 8.236811651338D+01 Symmetry A' KE= 7.822528774480D+01 Symmetry A" KE= 4.142828768581D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.943 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.331 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1229 -2.4390 -2.4259 -0.0010 0.0221 0.1790 Low frequencies --- 263.3148 633.0321 638.4701 Diagonal vibrational polarizability: 2.5455456 2.5455490 5.0235897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 263.3148 633.0321 638.4701 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1810 0.2510 IR Inten -- 0.0000 14.0080 3.5464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.00 0.00 2 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.12 -0.02 0.40 3 1 0.18 0.32 0.00 -0.03 0.02 -0.29 0.12 0.02 -0.40 4 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 5 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.18 -0.02 0.51 6 1 0.22 0.39 0.00 0.00 0.00 0.36 0.18 0.02 -0.51 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 638.4704 1069.1841 1069.1842 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8990 0.8990 IR Inten -- 3.5471 40.5064 40.5056 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 -0.17 0.00 0.00 0.00 -0.04 0.63 2 1 0.02 -0.14 -0.23 -0.07 0.06 -0.55 0.06 -0.14 -0.31 3 1 -0.02 -0.14 -0.23 -0.07 -0.06 0.55 -0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 0.08 -0.03 0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 0.08 0.03 -0.39 0.03 0.11 0.22 7 7 0.00 0.05 0.00 -0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.1953 1203.5397 1203.5398 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9549 3.4680 3.4682 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 3 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.7718 1676.0211 1676.0211 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6429 27.5663 27.5659 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2471.9516 2532.0554 2532.0558 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2049 231.2503 231.2444 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 3 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.1251 3581.1803 3581.1804 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5116 27.9607 27.9612 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55648 103.08448 103.08448 X 0.00000 0.76357 0.64573 Y 0.00000 -0.64573 0.76357 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84022 0.84022 Rotational constants (GHZ): 73.49348 17.50740 17.50740 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97119 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.85 910.79 918.61 918.62 1538.32 (Kelvin) 1538.32 1721.06 1731.62 1731.62 1911.80 2411.42 2411.42 3556.58 3643.06 3643.06 4984.10 5152.51 5152.51 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126323D-21 -21.898518 -50.423201 Total V=0 0.215054D+11 10.332548 23.791571 Vib (Bot) 0.963246D-32 -32.016263 -73.720169 Vib (Bot) 1 0.736432D+00 -0.132867 -0.305938 Vib (V=0) 0.163985D+01 0.214803 0.494602 Vib (V=0) 1 0.139013D+01 0.143056 0.329398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192753D+04 3.285002 7.563996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000705 -0.000000407 0.000000383 2 1 0.000000000 0.000000814 0.000000383 3 1 0.000000705 -0.000000407 0.000000383 4 1 -0.000000074 -0.000000043 -0.000002518 5 1 0.000000000 0.000000085 -0.000002518 6 1 0.000000074 -0.000000043 -0.000002518 7 7 0.000000000 0.000000000 0.000001635 8 5 0.000000000 0.000000000 0.000004771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004771 RMS 0.000001398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005919 RMS 0.000001575 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08084 0.09029 0.09029 0.10270 0.15521 Eigenvalues --- 0.15521 0.19064 0.22180 0.22180 0.23118 Eigenvalues --- 0.44957 0.44957 0.45022 Angle between quadratic step and forces= 17.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.71D-11 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 3.15146 0.00001 0.00000 0.00005 0.00005 3.15151 A1 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A2 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A3 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A4 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A5 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A6 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A7 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A8 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A9 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A10 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A11 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A12 1.82558 0.00000 0.00000 -0.00001 -0.00001 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 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-2.749059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.877 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.877 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0219 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.877 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0219 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0219 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8735 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8735 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5979 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8735 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5979 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5979 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 180.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 60.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -60.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SS11012|2 0-Nov-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||bh3nh3 optfreq||0,1|H,-1.0138704674,-0.5853583786,1.24 69659877|H,0.0000000075,1.1707167703,1.2469659877|H,1.0138704599,-0.58 53583916,1.2469659877|H,0.8233150518,0.4753411597,-1.0909663527|H,-0.0 000000061,-0.9506823301,-1.0909663527|H,-0.8233150457,0.4753411703,-1. 0909663527|N,0.,0.,-0.7256170704|B,0.,0.,0.942063851||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-83.2246891|RMSD=0.000e+000|RMSF=1.398e-006|Zer oPoint=0.0700725|Thermal=0.073917|Dipole=0.,0.,-2.1892915|DipoleDeriv= -0.3299503,-0.1301676,0.0762368,-0.1301676,-0.1796456,0.0440153,-0.012 0251,-0.0069427,-0.196388,-0.1044955,0.000001,-0.0000007,0.0000024,-0. 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 14:17:14 2014.