Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11776. 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 08-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_BH3NH3_SYM.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; ------------------------- PS817_NH3BH3_OPT_SYM_DONE ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17066 1.24133 H -1.01382 -0.58533 1.24133 H 1.01382 -0.58533 1.24133 H -0.8233 0.47533 -1.09632 H 0.8233 0.47533 -1.09632 H 0. -0.95066 -1.09632 N 0. 0. -0.731 B 0. 0. 0.9364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2097 estimate D2E/DX2 ! ! R2 R(2,8) 1.2097 estimate D2E/DX2 ! ! R3 R(3,8) 1.2097 estimate D2E/DX2 ! ! R4 R(4,7) 1.0184 estimate D2E/DX2 ! ! R5 R(5,7) 1.0184 estimate D2E/DX2 ! ! R6 R(6,7) 1.0184 estimate D2E/DX2 ! ! R7 R(7,8) 1.6674 estimate D2E/DX2 ! ! A1 A(4,7,5) 107.8787 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8787 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0203 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8787 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0203 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0203 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.872 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.872 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5998 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.872 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5998 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5998 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -60.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 180.0 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) 180.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -60.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 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 1.170661 1.241328 2 1 0 -1.013822 -0.585330 1.241328 3 1 0 1.013822 -0.585330 1.241328 4 1 0 -0.823297 0.475331 -1.096315 5 1 0 0.823297 0.475331 -1.096315 6 1 0 0.000000 -0.950661 -1.096315 7 7 0 0.000000 0.000000 -0.731004 8 5 0 0.000000 0.000000 0.936399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027644 0.000000 3 H 2.027644 2.027644 0.000000 4 H 2.574078 2.574078 3.156673 0.000000 5 H 2.574078 3.156673 2.574078 1.646594 0.000000 6 H 3.156673 2.574078 2.574078 1.646594 1.646594 7 N 2.293587 2.293587 2.293587 1.018435 1.018435 8 B 1.209722 1.209722 1.209722 2.244033 2.244033 6 7 8 6 H 0.000000 7 N 1.018435 0.000000 8 B 2.244033 1.667403 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 -1.013822 0.585330 -1.241328 2 1 0 1.013822 0.585330 -1.241328 3 1 0 0.000000 -1.170661 -1.241328 4 1 0 0.000000 0.950661 1.096315 5 1 0 -0.823297 -0.475331 1.096315 6 1 0 0.823297 -0.475331 1.096315 7 7 0 0.000000 0.000000 0.731004 8 5 0 0.000000 0.000000 -0.936399 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4990102 17.5122563 17.5122563 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 40.4467593850 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) = -83.2246890985 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -- -14.41340 -6.67449 -0.94750 -0.54795 -0.54795 Alpha occ. eigenvalues -- -0.50387 -0.34683 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02817 0.10585 0.10585 0.18585 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24973 0.45500 0.45500 0.47859 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66857 0.78889 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88745 0.95666 0.95666 0.99974 Alpha virt. eigenvalues -- 1.18491 1.18491 1.44175 1.54928 1.54928 Alpha virt. eigenvalues -- 1.66123 1.76111 1.76111 2.00518 2.08661 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27058 2.27058 2.29469 Alpha virt. eigenvalues -- 2.44345 2.44345 2.44829 2.69216 2.69216 Alpha virt. eigenvalues -- 2.72449 2.90690 2.90690 3.04093 3.16388 Alpha virt. eigenvalues -- 3.21916 3.21916 3.40212 3.40212 3.63700 Alpha virt. eigenvalues -- 4.11369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766701 -0.020030 -0.020030 -0.001444 -0.001444 0.003409 2 H -0.020030 0.766701 -0.020030 -0.001444 0.003409 -0.001444 3 H -0.020030 -0.020030 0.766701 0.003409 -0.001444 -0.001444 4 H -0.001444 -0.001444 0.003409 0.418933 -0.021356 -0.021356 5 H -0.001444 0.003409 -0.001444 -0.021356 0.418933 -0.021356 6 H 0.003409 -0.001444 -0.001444 -0.021356 -0.021356 0.418933 7 N -0.027586 -0.027586 -0.027586 0.338548 0.338548 0.338548 8 B 0.417387 0.417387 0.417387 -0.017569 -0.017569 -0.017569 7 8 1 H -0.027586 0.417387 2 H -0.027586 0.417387 3 H -0.027586 0.417387 4 H 0.338548 -0.017569 5 H 0.338548 -0.017569 6 H 0.338548 -0.017569 7 N 6.475346 0.183074 8 B 0.183074 3.582111 Mulliken charges: 1 1 H -0.116964 2 H -0.116964 3 H -0.116964 4 H 0.302279 5 H 0.302279 6 H 0.302279 7 N -0.591306 8 B 0.035358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315533 8 B -0.315533 Electronic spatial extent (au): = 117.8957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5648 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5732 YY= -15.5732 ZZ= -16.1093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1787 YY= 0.1787 ZZ= -0.3574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3822 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2826 YYYY= -34.2826 ZZZZ= -106.6488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4275 XXZZ= -23.5093 YYZZ= -23.5093 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044675938499D+01 E-N=-2.729814987648D+02 KE= 8.236863183397D+01 Symmetry A' KE= 7.822566143990D+01 Symmetry A" KE= 4.142970394073D+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 0.000022451 0.000010931 2 1 -0.000019444 -0.000011226 0.000010931 3 1 0.000019444 -0.000011226 0.000010931 4 1 -0.000021788 0.000012580 -0.000017793 5 1 0.000021788 0.000012580 -0.000017793 6 1 0.000000000 -0.000025159 -0.000017793 7 7 0.000000000 0.000000000 -0.000016749 8 5 0.000000000 0.000000000 0.000037334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037334 RMS 0.000016322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070128 RMS 0.000018828 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 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19665 0.23969 0.23969 0.23969 Eigenvalues --- 0.44589 0.44589 0.44589 RFO step: Lambda=-4.18470351D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28604 0.00002 0.00000 0.00010 0.00010 2.28615 R2 2.28604 0.00002 0.00000 0.00010 0.00010 2.28615 R3 2.28604 0.00002 0.00000 0.00010 0.00010 2.28615 R4 1.92456 0.00003 0.00000 0.00007 0.00007 1.92463 R5 1.92456 0.00003 0.00000 0.00007 0.00007 1.92463 R6 1.92456 0.00003 0.00000 0.00007 0.00007 1.92463 R7 3.15094 0.00007 0.00000 0.00036 0.00036 3.15129 A1 1.88284 -0.00001 0.00000 -0.00005 -0.00005 1.88279 A2 1.88284 -0.00001 0.00000 -0.00005 -0.00005 1.88279 A3 1.93767 0.00001 0.00000 0.00004 0.00004 1.93771 A4 1.88284 -0.00001 0.00000 -0.00005 -0.00005 1.88279 A5 1.93767 0.00001 0.00000 0.00004 0.00004 1.93771 A6 1.93767 0.00001 0.00000 0.00004 0.00004 1.93771 A7 1.98744 -0.00001 0.00000 -0.00003 -0.00003 1.98741 A8 1.98744 -0.00001 0.00000 -0.00003 -0.00003 1.98741 A9 1.82561 0.00001 0.00000 0.00004 0.00004 1.82565 A10 1.98744 -0.00001 0.00000 -0.00003 -0.00003 1.98741 A11 1.82561 0.00001 0.00000 0.00004 0.00004 1.82565 A12 1.82561 0.00001 0.00000 0.00004 0.00004 1.82565 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.092352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6674 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 107.8787 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8787 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0203 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8787 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0203 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0203 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.872 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.872 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5998 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.872 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5998 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5998 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -60.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -60.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) 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 1.170661 1.241328 2 1 0 -1.013822 -0.585330 1.241328 3 1 0 1.013822 -0.585330 1.241328 4 1 0 -0.823297 0.475331 -1.096315 5 1 0 0.823297 0.475331 -1.096315 6 1 0 0.000000 -0.950661 -1.096315 7 7 0 0.000000 0.000000 -0.731004 8 5 0 0.000000 0.000000 0.936399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027644 0.000000 3 H 2.027644 2.027644 0.000000 4 H 2.574078 2.574078 3.156673 0.000000 5 H 2.574078 3.156673 2.574078 1.646594 0.000000 6 H 3.156673 2.574078 2.574078 1.646594 1.646594 7 N 2.293587 2.293587 2.293587 1.018435 1.018435 8 B 1.209722 1.209722 1.209722 2.244033 2.244033 6 7 8 6 H 0.000000 7 N 1.018435 0.000000 8 B 2.244033 1.667403 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 -1.013822 0.585330 -1.241328 2 1 0 1.013822 0.585330 -1.241328 3 1 0 0.000000 -1.170661 -1.241328 4 1 0 0.000000 0.950661 1.096315 5 1 0 -0.823297 -0.475331 1.096315 6 1 0 0.823297 -0.475331 1.096315 7 7 0 0.000000 0.000000 0.731004 8 5 0 0.000000 0.000000 -0.936399 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4990102 17.5122563 17.5122563 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PS817 |08-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||PS817_NH3BH3_OPT_SYM_DONE||0,1|H,-0.0000000027,1.17066073, 1.24132778|H,-1.0138219305,-0.5853303681,1.24132778|H,1.0138219332,-0. 5853303635,1.24132778|H,-0.823296821,0.4753306382,-1.09631531|H,0.8232 968189,0.4753306419,-1.09631531|H,0.0000000022,-0.9506612818,-1.096315 31|N,0.,-0.0000000006,-0.73100437|B,0.,-0.0000000006,0.93639863||Versi on=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=3.915e-009|RMSF=1.6 32e-005|Dipole=0.,0.,-2.1893637|Quadrupole=0.1328702,0.1328702,-0.2657 403,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE 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 08 14:30:39 2019.