Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ly617\Desktop\2ndYrLab\NH3BH3\LY_NH3BH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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 -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 estimate D2E/DX2 ! ! R2 R(2,8) 1.21 estimate D2E/DX2 ! ! R3 R(3,8) 1.21 estimate D2E/DX2 ! ! R4 R(4,7) 1.0186 estimate D2E/DX2 ! ! R5 R(5,7) 1.0186 estimate D2E/DX2 ! ! R6 R(6,7) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 107.8686 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8685 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0294 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8685 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0303 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0302 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.8743 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.8743 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5972 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.874 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5968 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5969 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9998 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0001 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9996 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0003 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9998 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9995 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0001 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.9998 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018604 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047599 1.205525 1.207313 2 1 0 -1.035535 -0.508499 1.257871 3 1 0 0.991062 -0.589153 1.258507 4 1 0 -0.038718 -0.981373 -1.068786 5 1 0 -0.804750 0.475780 -1.110370 6 1 0 0.840707 0.410299 -1.109854 7 7 0 -0.000614 -0.021175 -0.730958 8 5 0 0.000787 0.027129 0.936406 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686093 17.4993007 17.4992913 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349857248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889986 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475920 0.182850 8 B 0.182850 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0047 Y= -0.1612 Z= -5.5628 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5755 ZZ= -16.1078 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1773 ZZ= -0.3550 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1690 YYY= -2.2828 ZZZ= -18.3908 XYY= -0.1962 XXY= 1.3450 XXZ= -8.1512 XZZ= -0.0019 YZZ= -0.0645 YYZ= -8.0544 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2966 YYYY= -34.2670 ZZZZ= -106.6621 XXXY= -0.0056 XXXZ= -0.1237 YYYX= 0.0079 YYYZ= -0.2745 ZZZX= -0.0302 ZZZY= -1.0446 XXYY= -11.4872 XXZZ= -23.4680 YYZZ= -23.5684 XXYZ= -1.1274 YYXZ= 0.0830 ZZXY= -0.0044 N-N= 4.043498572476D+01 E-N=-2.729565404063D+02 KE= 8.236638669011D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040585 0.000115428 0.000001250 2 1 0.000040351 -0.000056647 -0.000100352 3 1 0.000040128 -0.000058905 0.000098781 4 1 -0.000052821 -0.000100731 -0.000001160 5 1 -0.000052068 0.000049892 -0.000084055 6 1 -0.000051679 0.000047786 0.000084507 7 7 0.000057515 0.000003265 0.000000478 8 5 -0.000022012 -0.000000087 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115428 RMS 0.000059799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121974 RMS 0.000057598 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 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.29828490D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029705 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R6 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R7 3.15218 -0.00010 0.00000 -0.00050 -0.00050 3.15168 A1 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A2 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A3 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A4 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A5 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93777 A6 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93777 A7 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A8 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A9 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A10 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A11 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82547 A12 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82547 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.649142D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8686 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0294 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8685 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0303 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0302 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8743 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8743 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5968 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5969 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0002 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0001 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9996 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0003 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9998 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -180.0005 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0001 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9998 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018604 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241757 1.170057 -0.046556 2 1 0 1.241748 -0.544712 1.036578 3 1 0 1.241750 -0.625350 -0.990020 4 1 0 -1.096789 -0.950011 0.037797 5 1 0 -1.096802 0.507735 0.803830 6 1 0 -1.096800 0.442266 -0.841628 7 7 0 -0.731265 0.000001 0.000000 8 5 0 0.936799 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686093 17.4993007 17.4992913 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LY617 |15-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||NH3BH3 optimisation||0,1|H,-1.241757,-1.170915,-0.012639|H ,-1.241748,0.574514,1.020362|H,-1.24175,0.596406,-1.007721|H,1.096789, 0.950708,0.010259|H,1.096802,-0.484234,0.818202|H,1.0968,-0.466463,-0. 828462|N,0.731265,-0.000001,0.|B,-0.936799,-0.000001,0.||Version=EM64W -G09RevD.01|State=1-A|HF=-83.224689|RMSD=4.100e-009|RMSF=5.980e-005|Di pole=2.1894961,0.0000029,-0.0000015|Quadrupole=-0.2642496,0.1321314,0. 1321182,-0.0000017,0.0000026,-0.0000024|PG=C01 [X(B1H6N1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 14:28:40 2019.