Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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 16-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_NH3BH3_FREQ4_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.171 -1.24172 H 1.01412 -0.5855 -1.24172 H -1.01412 -0.5855 -1.24172 H 0. -0.95077 1.09677 H 0.82339 0.47538 1.09677 H -0.82339 0.47538 1.09677 B 0. 0. -0.93684 N 0. 0. 0.73129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8774 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8774 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.593 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8774 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.593 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.593 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.872 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.872 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0267 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.872 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0267 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0267 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171003 -1.241715 2 1 0 1.014118 -0.585501 -1.241715 3 1 0 -1.014118 -0.585501 -1.241715 4 1 0 0.000000 -0.950769 1.096768 5 1 0 0.823390 0.475384 1.096768 6 1 0 -0.823390 0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028236 2.028236 0.000000 4 H 3.157597 2.574949 2.574949 0.000000 5 H 2.574949 2.574949 3.157597 1.646780 0.000000 6 H 2.574949 3.157597 2.574949 1.646780 1.646780 7 B 1.210039 1.210039 1.210039 2.244892 2.244892 8 N 2.294344 2.294344 2.294344 1.018593 1.018593 6 7 8 6 H 0.000000 7 B 2.244892 0.000000 8 N 1.018593 1.668138 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 -1.171003 -1.241715 2 1 0 -1.014118 0.585501 -1.241715 3 1 0 1.014118 0.585501 -1.241715 4 1 0 0.000000 0.950769 1.096768 5 1 0 -0.823390 -0.475384 1.096768 6 1 0 0.823390 -0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4665313 17.4985978 17.4985978 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 40.4345928512 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 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) (A1) (E) (E) (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) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (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) = -83.2246889153 A.U. after 12 cycles NFock= 12 Conv=0.34D-09 -V/T= 2.0104 ********************************************************************** 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18565 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80135 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54902 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76067 1.76067 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27033 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44792 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72441 2.90646 2.90646 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766718 -0.020038 -0.020038 0.003399 -0.001438 -0.001438 2 H -0.020038 0.766718 -0.020038 -0.001438 -0.001438 0.003399 3 H -0.020038 -0.020038 0.766718 -0.001438 0.003399 -0.001438 4 H 0.003399 -0.001438 -0.001438 0.418960 -0.021356 -0.021356 5 H -0.001438 -0.001438 0.003399 -0.021356 0.418960 -0.021356 6 H -0.001438 0.003399 -0.001438 -0.021356 -0.021356 0.418960 7 B 0.417343 0.417343 0.417343 -0.017532 -0.017532 -0.017532 8 N -0.027548 -0.027548 -0.027548 0.338487 0.338487 0.338487 7 8 1 H 0.417343 -0.027548 2 H 0.417343 -0.027548 3 H 0.417343 -0.027548 4 H -0.017532 0.338487 5 H -0.017532 0.338487 6 H -0.017532 0.338487 7 B 3.582073 0.182830 8 N 0.182830 6.475961 Mulliken charges: 1 1 H -0.116960 2 H -0.116960 3 H -0.116960 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035665 8 N -0.591608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315214 8 N 0.315214 Electronic spatial extent (au): = 117.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3924 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7253 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5238 YYZZ= -23.5238 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043459285116D+01 E-N=-2.729558090774D+02 KE= 8.236640055564D+01 Symmetry A' KE= 7.822411035512D+01 Symmetry A" KE= 4.142290200521D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000116404 0.000034776 2 1 -0.000100809 0.000058202 0.000034776 3 1 0.000100809 0.000058202 0.000034776 4 1 0.000000000 0.000094632 -0.000044871 5 1 -0.000081953 -0.000047316 -0.000044871 6 1 0.000081953 -0.000047316 -0.000044871 7 5 0.000000000 0.000000000 0.000001735 8 7 0.000000000 0.000000000 0.000028550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116404 RMS 0.000057009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121411 RMS 0.000056283 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23947 0.23947 0.23947 Eigenvalues --- 0.44563 0.44563 0.44563 RFO step: Lambda=-3.18585571D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R2 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R3 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R4 1.92486 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R5 1.92486 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R6 1.92486 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R7 3.15232 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.98754 0.00000 0.00000 0.00003 0.00003 1.98757 A2 1.98754 0.00000 0.00000 0.00003 0.00003 1.98757 A3 1.82549 -0.00001 0.00000 -0.00004 -0.00004 1.82546 A4 1.98754 0.00000 0.00000 0.00003 0.00003 1.98757 A5 1.82549 -0.00001 0.00000 -0.00004 -0.00004 1.82546 A6 1.82549 -0.00001 0.00000 -0.00004 -0.00004 1.82546 A7 1.88272 0.00001 0.00000 0.00005 0.00005 1.88277 A8 1.88272 0.00001 0.00000 0.00005 0.00005 1.88277 A9 1.93778 -0.00001 0.00000 -0.00005 -0.00005 1.93774 A10 1.88272 0.00001 0.00000 0.00005 0.00005 1.88277 A11 1.93778 -0.00001 0.00000 -0.00005 -0.00005 1.93774 A12 1.93778 -0.00001 0.00000 -0.00005 -0.00005 1.93774 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.000469 0.000060 NO RMS Displacement 0.000279 0.000040 NO Predicted change in Energy=-1.592928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170755 -1.241469 2 1 0 1.013903 -0.585377 -1.241469 3 1 0 -1.013903 -0.585377 -1.241469 4 1 0 0.000000 -0.950670 1.096529 5 1 0 0.823304 0.475335 1.096529 6 1 0 -0.823304 0.475335 1.096529 7 5 0 0.000000 0.000000 -0.936710 8 7 0 0.000000 0.000000 0.731142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027807 0.000000 3 H 2.027807 2.027807 0.000000 4 H 3.157004 2.574427 2.574427 0.000000 5 H 2.574427 2.574427 3.157004 1.646608 0.000000 6 H 2.574427 3.157004 2.574427 1.646608 1.646608 7 B 1.209771 1.209771 1.209771 2.244512 2.244512 8 N 2.293875 2.293875 2.293875 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244512 0.000000 8 N 1.018469 1.667852 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 -1.170755 -1.241448 2 1 0 -1.013903 0.585377 -1.241448 3 1 0 1.013903 0.585377 -1.241448 4 1 0 0.000000 0.950670 1.096550 5 1 0 -0.823304 -0.475335 1.096550 6 1 0 0.823304 -0.475335 1.096550 7 5 0 0.000000 0.000000 -0.936689 8 7 0 0.000000 0.000000 0.731163 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4913983 17.5049578 17.5049578 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 40.4414792288 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_FREQ4_opt2.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) = -83.2246890813 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000003844 -0.000007430 2 1 -0.000003329 0.000001922 -0.000007430 3 1 0.000003329 0.000001922 -0.000007430 4 1 0.000000000 -0.000001181 -0.000003157 5 1 0.000001023 0.000000590 -0.000003157 6 1 -0.000001023 0.000000590 -0.000003157 7 5 0.000000000 0.000000000 0.000044143 8 7 0.000000000 0.000000000 -0.000012382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044143 RMS 0.000009887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021854 RMS 0.000006503 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.66D-07 DEPred=-1.59D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.12D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.15452 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.18554 0.23947 0.23947 0.24686 Eigenvalues --- 0.44563 0.44563 0.45143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.94433380D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04395 -0.04395 Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.96D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 -0.00002 0.00000 -0.00002 2.28612 R2 2.28613 0.00000 -0.00002 0.00000 -0.00002 2.28612 R3 2.28613 0.00000 -0.00002 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00001 -0.00001 1.92462 R5 1.92463 0.00000 -0.00001 0.00001 -0.00001 1.92462 R6 1.92463 0.00000 -0.00001 0.00001 -0.00001 1.92462 R7 3.15178 -0.00002 -0.00002 -0.00010 -0.00013 3.15166 A1 1.98757 -0.00001 0.00000 -0.00006 -0.00006 1.98751 A2 1.98757 -0.00001 0.00000 -0.00006 -0.00006 1.98751 A3 1.82546 0.00001 0.00000 0.00008 0.00007 1.82553 A4 1.98757 -0.00001 0.00000 -0.00006 -0.00006 1.98751 A5 1.82546 0.00001 0.00000 0.00008 0.00007 1.82553 A6 1.82546 0.00001 0.00000 0.00008 0.00007 1.82553 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 A12 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000138 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-3.707343D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170723 -1.241480 2 1 0 1.013875 -0.585361 -1.241480 3 1 0 -1.013875 -0.585361 -1.241480 4 1 0 0.000000 -0.950675 1.096513 5 1 0 0.823308 0.475337 1.096513 6 1 0 -0.823308 0.475337 1.096513 7 5 0 0.000000 0.000000 -0.936637 8 7 0 0.000000 0.000000 0.731147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027751 0.000000 3 H 2.027751 2.027751 0.000000 4 H 3.156982 2.574414 2.574414 0.000000 5 H 2.574414 2.574414 3.156982 1.646617 0.000000 6 H 2.574414 3.156982 2.574414 1.646617 1.646617 7 B 1.209761 1.209761 1.209761 2.244434 2.244434 8 N 2.293872 2.293872 2.293872 1.018467 1.018467 6 7 8 6 H 0.000000 7 B 2.244434 0.000000 8 N 1.018467 1.667784 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 -1.170723 -1.241477 2 1 0 -1.013875 0.585361 -1.241477 3 1 0 1.013875 0.585361 -1.241477 4 1 0 0.000000 0.950675 1.096516 5 1 0 -0.823308 -0.475337 1.096516 6 1 0 0.823308 -0.475337 1.096516 7 5 0 0.000000 0.000000 -0.936634 8 7 0 0.000000 0.000000 0.731150 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935075 17.5058632 17.5058632 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 40.4421674213 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_FREQ4_opt2.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) = -83.2246890863 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000002850 -0.000003073 2 1 0.000002468 -0.000001425 -0.000003073 3 1 -0.000002468 -0.000001425 -0.000003073 4 1 0.000000000 -0.000001929 0.000000016 5 1 0.000001671 0.000000965 0.000000016 6 1 -0.000001671 0.000000965 0.000000016 7 5 0.000000000 0.000000000 0.000022237 8 7 0.000000000 0.000000000 -0.000013067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022237 RMS 0.000005512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013019 RMS 0.000003092 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-09 DEPred=-3.71D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.16D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.09286 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.18709 0.23947 0.23947 0.26768 Eigenvalues --- 0.44563 0.44563 0.45772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.87886989D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.61447 -0.63475 0.02029 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.72D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15166 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.98751 0.00000 -0.00004 0.00001 -0.00003 1.98748 A2 1.98751 0.00000 -0.00004 0.00001 -0.00003 1.98748 A3 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A4 1.98751 0.00000 -0.00004 0.00001 -0.00003 1.98748 A5 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A6 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A7 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A8 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A9 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A10 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A11 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A12 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000105 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.222028D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170718 -1.241473 2 1 0 1.013871 -0.585359 -1.241473 3 1 0 -1.013871 -0.585359 -1.241473 4 1 0 0.000000 -0.950679 1.096492 5 1 0 0.823312 0.475340 1.096492 6 1 0 -0.823312 0.475340 1.096492 7 5 0 0.000000 0.000000 -0.936582 8 7 0 0.000000 0.000000 0.731134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027742 0.000000 3 H 2.027742 2.027742 0.000000 4 H 3.156961 2.574387 2.574387 0.000000 5 H 2.574387 2.574387 3.156961 1.646625 0.000000 6 H 2.574387 3.156961 2.574387 1.646625 1.646625 7 B 1.209768 1.209768 1.209768 2.244366 2.244366 8 N 2.293852 2.293852 2.293852 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244366 0.000000 8 N 1.018468 1.667716 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 -1.170718 -1.241478 2 1 0 -1.013871 0.585359 -1.241478 3 1 0 1.013871 0.585359 -1.241478 4 1 0 0.000000 0.950679 1.096487 5 1 0 -0.823312 -0.475340 1.096487 6 1 0 0.823312 -0.475340 1.096487 7 5 0 0.000000 0.000000 -0.936587 8 7 0 0.000000 0.000000 0.731129 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936000 17.5068349 17.5068349 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 40.4427352051 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_FREQ4_opt2.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) = -83.2246890877 A.U. after 6 cycles NFock= 6 Conv=0.45D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001223 -0.000000380 2 1 0.000001060 -0.000000612 -0.000000380 3 1 -0.000001060 -0.000000612 -0.000000380 4 1 0.000000000 -0.000000436 0.000001271 5 1 0.000000377 0.000000218 0.000001271 6 1 -0.000000377 0.000000218 0.000001271 7 5 0.000000000 0.000000000 0.000002552 8 7 0.000000000 0.000000000 -0.000005227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005227 RMS 0.000001357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001413 RMS 0.000000726 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-09 DEPred=-1.22D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08619 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16468 0.19601 0.23947 0.23947 0.24080 Eigenvalues --- 0.44563 0.44563 0.44715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.35263589D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18832 -0.27127 0.07892 0.00403 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R2 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R3 2.28613 0.00000 0.00001 0.00000 0.00001 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 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93771 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00001 0.00001 1.93771 A12 1.93771 0.00000 0.00000 0.00001 0.00001 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-4.024879D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8739 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8739 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5973 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8739 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8765 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8765 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0224 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8765 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0224 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0224 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170718 -1.241473 2 1 0 1.013871 -0.585359 -1.241473 3 1 0 -1.013871 -0.585359 -1.241473 4 1 0 0.000000 -0.950679 1.096492 5 1 0 0.823312 0.475340 1.096492 6 1 0 -0.823312 0.475340 1.096492 7 5 0 0.000000 0.000000 -0.936582 8 7 0 0.000000 0.000000 0.731134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027742 0.000000 3 H 2.027742 2.027742 0.000000 4 H 3.156961 2.574387 2.574387 0.000000 5 H 2.574387 2.574387 3.156961 1.646625 0.000000 6 H 2.574387 3.156961 2.574387 1.646625 1.646625 7 B 1.209768 1.209768 1.209768 2.244366 2.244366 8 N 2.293852 2.293852 2.293852 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244366 0.000000 8 N 1.018468 1.667716 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 -1.170718 -1.241478 2 1 0 -1.013871 0.585359 -1.241478 3 1 0 1.013871 0.585359 -1.241478 4 1 0 0.000000 0.950679 1.096487 5 1 0 -0.823312 -0.475340 1.096487 6 1 0 0.823312 -0.475340 1.096487 7 5 0 0.000000 0.000000 -0.936587 8 7 0 0.000000 0.000000 0.731129 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936000 17.5068349 17.5068349 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418937 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418937 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418937 7 B 0.417381 0.417381 0.417381 -0.017554 -0.017554 -0.017554 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338533 5 H -0.017554 0.338533 6 H -0.017554 0.338533 7 B 3.582087 0.182974 8 N 0.182974 6.475570 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035456 8 N -0.591431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 Electronic spatial extent (au): = 117.9163 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= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3850 XYY= 0.0000 XXY= -1.5915 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= -106.6765 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044273520510D+01 E-N=-2.729732128447D+02 KE= 8.236809626794D+01 Symmetry A' KE= 7.822526970921D+01 Symmetry A" KE= 4.142826558732D+00 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WLL12|16- Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||NH3BH3 optimisation||0,1|H,-0.0000000027,1. 1707176272,-1.24147255|H,1.0138712072,-0.5853588113,-1.24147255|H,-1.0 138712045,-0.5853588159,-1.24147255|H,0.0000000022,-0.9506792663,1.096 4917193|H,0.8233123944,0.475339635,1.0964917193|H,-0.8233123965,0.4753 396312,1.0964917193|B,0.,0.,-0.9365815331|N,0.,0.,0.7311342444||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=4.515e-010|RMSF=1.35 7e-006|Dipole=0.,0.,2.1892751|Quadrupole=0.1326211,0.1326211,-0.265242 2,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:09:50 2014.