Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7192. 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=H:\3rdyearlab\ak_borane_optimization.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; ------------------- Borane optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95073 1.09647 H -0.82335 -0.47536 1.09647 H 0.82335 -0.47536 1.09647 H 1.01388 0.58536 -1.24157 H 0. -1.17072 -1.24157 H -1.01388 0.58536 -1.24157 B 0. 0. -0.93667 N 0. 0. 0.73124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 estimate D2E/DX2 ! ! R2 R(2,8) 1.0185 estimate D2E/DX2 ! ! R3 R(3,8) 1.0185 estimate D2E/DX2 ! ! R4 R(4,7) 1.2098 estimate D2E/DX2 ! ! R5 R(5,7) 1.2098 estimate D2E/DX2 ! ! R6 R(6,7) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6679 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8739 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8739 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5974 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8739 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5974 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5974 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8844 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8844 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0149 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8844 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0149 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0149 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 60.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 180.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) -60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) 180.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) -60.0 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 0.000000 0.950728 1.096473 2 1 0 -0.823354 -0.475364 1.096473 3 1 0 0.823354 -0.475364 1.096473 4 1 0 1.013877 0.585362 -1.241567 5 1 0 0.000000 -1.170725 -1.241567 6 1 0 -1.013877 0.585362 -1.241567 7 5 0 0.000000 0.000000 -0.936672 8 7 0 0.000000 0.000000 0.731239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646709 0.000000 3 H 1.646709 1.646709 0.000000 4 H 2.574465 3.157054 2.574465 0.000000 5 H 3.157054 2.574465 2.574465 2.027755 0.000000 6 H 2.574465 2.574465 3.157054 2.027755 2.027755 7 B 2.244452 2.244452 2.244452 1.209776 1.209776 8 N 1.018469 1.018469 1.018469 2.294027 2.294027 6 7 8 6 H 0.000000 7 B 1.209776 0.000000 8 N 2.294027 1.667911 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 0.950728 1.096471 2 1 0 -0.823354 -0.475364 1.096471 3 1 0 0.823354 -0.475364 1.096471 4 1 0 1.013877 0.585362 -1.241569 5 1 0 0.000000 -1.170725 -1.241569 6 1 0 -1.013877 0.585362 -1.241569 7 5 0 0.000000 0.000000 -0.936674 8 7 0 0.000000 0.000000 0.731237 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900746 17.5039449 17.5039449 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 40.4407696372 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=2594141. 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) = -83.2246890740 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -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 -- -14.41339 -6.67455 -0.94743 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50378 -0.34682 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02816 0.10586 0.10586 0.18572 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45498 0.45498 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66858 0.78877 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88746 0.95664 0.95664 0.99965 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44159 1.54913 1.54913 Alpha virt. eigenvalues -- 1.66093 1.76102 1.76102 2.00514 2.08659 Alpha virt. eigenvalues -- 2.18103 2.18103 2.27053 2.27053 2.29452 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44820 2.69202 2.69202 Alpha virt. eigenvalues -- 2.72429 2.90682 2.90682 3.04076 3.16386 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40192 3.40192 3.63700 Alpha virt. eigenvalues -- 4.11356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418905 -0.021352 -0.021352 -0.001440 0.003403 -0.001440 2 H -0.021352 0.418905 -0.021352 0.003403 -0.001440 -0.001440 3 H -0.021352 -0.021352 0.418905 -0.001440 -0.001440 0.003403 4 H -0.001440 0.003403 -0.001440 0.766669 -0.020037 -0.020037 5 H 0.003403 -0.001440 -0.001440 -0.020037 0.766669 -0.020037 6 H -0.001440 -0.001440 0.003403 -0.020037 -0.020037 0.766669 7 B -0.017547 -0.017547 -0.017547 0.417381 0.417381 0.417381 8 N 0.338536 0.338536 0.338536 -0.027563 -0.027563 -0.027563 7 8 1 H -0.017547 0.338536 2 H -0.017547 0.338536 3 H -0.017547 0.338536 4 H 0.417381 -0.027563 5 H 0.417381 -0.027563 6 H 0.417381 -0.027563 7 B 3.582113 0.182926 8 N 0.182926 6.475669 Mulliken charges: 1 1 H 0.302287 2 H 0.302287 3 H 0.302287 4 H -0.116935 5 H -0.116935 6 H -0.116935 7 B 0.035459 8 N -0.591513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315348 8 N 0.315348 Electronic spatial extent (au): = 117.9266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5641 Tot= 5.5641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5732 YY= -15.5732 ZZ= -16.1094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1787 YY= 0.1787 ZZ= -0.3575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3841 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1066 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1066 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2844 YYYY= -34.2844 ZZZZ= -106.6936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7840 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5164 YYZZ= -23.5164 XXYZ= -0.7840 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044076963722D+01 E-N=-2.729692255934D+02 KE= 8.236788993629D+01 Symmetry A' KE= 7.822511202126D+01 Symmetry A" KE= 4.142777915034D+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 -0.000011536 0.000009857 2 1 0.000009990 0.000005768 0.000009857 3 1 -0.000009990 0.000005768 0.000009857 4 1 -0.000002215 -0.000001279 0.000006137 5 1 0.000000000 0.000002558 0.000006137 6 1 0.000002215 -0.000001279 0.000006137 7 5 0.000000000 0.000000000 0.000023540 8 7 0.000000000 0.000000000 -0.000071522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071522 RMS 0.000016448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041952 RMS 0.000010638 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 0.05429 0.05429 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19638 0.23965 0.23965 0.23965 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda=-1.70374864D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 -0.00001 0.00000 -0.00002 -0.00002 1.92461 R2 1.92463 -0.00001 0.00000 -0.00002 -0.00002 1.92461 R3 1.92463 -0.00001 0.00000 -0.00002 -0.00002 1.92461 R4 2.28614 0.00000 0.00000 -0.00002 -0.00002 2.28613 R5 2.28614 0.00000 0.00000 -0.00002 -0.00002 2.28613 R6 2.28614 0.00000 0.00000 -0.00002 -0.00002 2.28613 R7 3.15190 -0.00004 0.00000 -0.00021 -0.00021 3.15168 A1 1.98747 0.00001 0.00000 0.00004 0.00004 1.98751 A2 1.98747 0.00001 0.00000 0.00004 0.00004 1.98751 A3 1.82557 -0.00001 0.00000 -0.00005 -0.00005 1.82552 A4 1.98747 0.00001 0.00000 0.00004 0.00004 1.98751 A5 1.82557 -0.00001 0.00000 -0.00005 -0.00005 1.82552 A6 1.82557 -0.00001 0.00000 -0.00005 -0.00005 1.82552 A7 1.88294 -0.00001 0.00000 -0.00008 -0.00008 1.88286 A8 1.88294 -0.00001 0.00000 -0.00008 -0.00008 1.88286 A9 1.93758 0.00001 0.00000 0.00008 0.00008 1.93765 A10 1.88294 -0.00001 0.00000 -0.00008 -0.00008 1.88286 A11 1.93758 0.00001 0.00000 0.00008 0.00008 1.93765 A12 1.93758 0.00001 0.00000 0.00008 0.00008 1.93765 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-8.518743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6679 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8739 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8739 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5974 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5974 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8844 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8844 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0149 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8844 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0149 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0149 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 60.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 180.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) 180.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) -60.0 -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 0.000000 0.950728 1.096473 2 1 0 -0.823354 -0.475364 1.096473 3 1 0 0.823354 -0.475364 1.096473 4 1 0 1.013877 0.585362 -1.241567 5 1 0 0.000000 -1.170725 -1.241567 6 1 0 -1.013877 0.585362 -1.241567 7 5 0 0.000000 0.000000 -0.936672 8 7 0 0.000000 0.000000 0.731239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646709 0.000000 3 H 1.646709 1.646709 0.000000 4 H 2.574465 3.157054 2.574465 0.000000 5 H 3.157054 2.574465 2.574465 2.027755 0.000000 6 H 2.574465 2.574465 3.157054 2.027755 2.027755 7 B 2.244452 2.244452 2.244452 1.209776 1.209776 8 N 1.018469 1.018469 1.018469 2.294027 2.294027 6 7 8 6 H 0.000000 7 B 1.209776 0.000000 8 N 2.294027 1.667911 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 0.950728 1.096471 2 1 0 -0.823354 -0.475364 1.096471 3 1 0 0.823354 -0.475364 1.096471 4 1 0 1.013877 0.585362 -1.241569 5 1 0 0.000000 -1.170725 -1.241569 6 1 0 -1.013877 0.585362 -1.241569 7 5 0 0.000000 0.000000 -0.936674 8 7 0 0.000000 0.000000 0.731237 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900746 17.5039449 17.5039449 1|1| IMPERIAL COLLEGE-SKCH-232A-008|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AK73 17|15-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Borane optimisation||0,1|H,-0.0000000028,0.95072785,1.09 647309|H,-0.8233544688,-0.4753639275,1.09647309|H,0.8233544716,-0.4753 639225,1.09647309|H,1.0138773908,0.5853623886,-1.24156707|H,0.00000000 35,-1.1707247711,-1.24156707|H,-1.0138773943,0.5853623825,-1.24156707| B,0.,0.,-0.93667206|N,0.,0.,0.73123894||Version=EM64W-G09RevD.01|State =1-A1|HF=-83.2246891|RMSD=4.080e-009|RMSF=1.645e-005|Dipole=0.,0.,2.18 90849|Quadrupole=0.1328817,0.1328817,-0.2657634,0.,0.,0.|PG=C03V [C3(B 1N1),3SGV(H2)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 17:02:24 2019.