Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5884. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH 3BH3_6-31_OPT.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.13753 -1.3461 -0.53047 H 1.83391 -0.73524 -0.15377 H 0.29873 -0.82952 -0.7024 H 1.46822 -1.73985 -1.38815 B 0.84007 -2.50531 0.50109 H 1.82985 -3.11488 0.70397 H 0.01834 -3.22613 0.05658 H 0.44985 -2.04068 1.51315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.18 estimate D2E/DX2 ! ! R6 R(5,7) 1.18 estimate D2E/DX2 ! ! R7 R(5,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 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 7 0 1.137531 -1.346098 -0.530474 2 1 0 1.833911 -0.735240 -0.153769 3 1 0 0.298729 -0.829519 -0.702399 4 1 0 1.468219 -1.739855 -1.388146 5 5 0 0.840067 -2.505314 0.501094 6 1 0 1.829853 -3.114878 0.703966 7 1 0 0.018338 -3.226127 0.056582 8 1 0 0.449855 -2.040682 1.513147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 5 B 1.580000 2.133010 2.133010 2.133010 0.000000 6 H 2.265333 2.529506 3.089509 2.529506 1.180000 7 H 2.265333 3.089509 2.529506 2.529506 1.180000 8 H 2.265333 2.529506 2.529506 3.089509 1.180000 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 1.926932 1.926932 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 7 0 0.000000 0.000000 0.712222 2 1 0 0.000000 0.942809 1.045556 3 1 0 0.816497 -0.471405 1.045556 4 1 0 -0.816497 -0.471405 1.045556 5 5 0 0.000000 0.000000 -0.867778 6 1 0 -0.963466 0.556257 -1.261111 7 1 0 0.000000 -1.112515 -1.261111 8 1 0 0.963466 0.556257 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012632 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7538107403 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= 9.62D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (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) = -83.2189257374 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0074 ********************************************************************** 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41547 -6.65444 -0.96502 -0.56507 -0.56507 Alpha occ. eigenvalues -- -0.51452 -0.35881 -0.25844 -0.25844 Alpha virt. eigenvalues -- 0.03155 0.10765 0.10765 0.21410 0.22977 Alpha virt. eigenvalues -- 0.22977 0.26927 0.45887 0.45887 0.47885 Alpha virt. eigenvalues -- 0.65858 0.65858 0.66173 0.80490 0.80490 Alpha virt. eigenvalues -- 0.81032 0.89618 0.95666 0.95666 1.05523 Alpha virt. eigenvalues -- 1.18284 1.18284 1.45792 1.55633 1.55633 Alpha virt. eigenvalues -- 1.70304 1.85070 1.85070 2.00140 2.10490 Alpha virt. eigenvalues -- 2.19213 2.19213 2.28488 2.28488 2.32720 Alpha virt. eigenvalues -- 2.46005 2.46005 2.58067 2.70361 2.77443 Alpha virt. eigenvalues -- 2.77443 2.94907 2.94907 3.11327 3.21592 Alpha virt. eigenvalues -- 3.27301 3.27301 3.43323 3.43323 3.64075 Alpha virt. eigenvalues -- 4.14877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.376769 0.347767 0.347767 0.347767 0.216544 -0.027644 2 H 0.347767 0.410255 -0.021170 -0.021170 -0.022725 -0.002100 3 H 0.347767 -0.021170 0.410255 -0.021170 -0.022725 0.004090 4 H 0.347767 -0.021170 -0.021170 0.410255 -0.022725 -0.002100 5 B 0.216544 -0.022725 -0.022725 -0.022725 3.630219 0.421180 6 H -0.027644 -0.002100 0.004090 -0.002100 0.421180 0.754321 7 H -0.027644 0.004090 -0.002100 -0.002100 0.421180 -0.019598 8 H -0.027644 -0.002100 -0.002100 0.004090 0.421180 -0.019598 7 8 1 N -0.027644 -0.027644 2 H 0.004090 -0.002100 3 H -0.002100 -0.002100 4 H -0.002100 0.004090 5 B 0.421180 0.421180 6 H -0.019598 -0.019598 7 H 0.754321 -0.019598 8 H -0.019598 0.754321 Mulliken charges: 1 1 N -0.553683 2 H 0.307153 3 H 0.307153 4 H 0.307153 5 B -0.042127 6 H -0.108550 7 H -0.108550 8 H -0.108550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.367777 5 B -0.367777 Electronic spatial extent (au): = 112.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7118 Tot= 5.7118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3646 YY= -15.3646 ZZ= -16.3159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3171 YY= 0.3171 ZZ= -0.6342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5912 ZZZ= 17.5963 XYY= 0.0000 XXY= -1.5912 XXZ= 7.8906 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.8906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4967 YYYY= -32.4967 ZZZZ= -100.9762 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7595 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8322 XXZZ= -22.1888 YYZZ= -22.1888 XXYZ= -0.7595 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.175381074031D+01 E-N=-2.757049384453D+02 KE= 8.260534399798D+01 Symmetry A' KE= 7.838851149835D+01 Symmetry A" KE= 4.216832499634D+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 7 -0.001065409 -0.004151903 0.003694716 2 1 0.011068569 0.011735937 0.003297041 3 1 -0.011852736 0.010328295 -0.004894373 4 1 0.005608538 -0.003263633 -0.015133040 5 5 -0.004653817 -0.018135950 0.016138910 6 1 0.016223536 -0.003642570 -0.001841772 7 1 -0.010894162 -0.005307921 -0.011532856 8 1 -0.004434519 0.012437745 0.010271373 ------------------------------------------------------------------- Cartesian Forces: Max 0.018135950 RMS 0.009780929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019966031 RMS 0.009062265 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.25248698D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03561942 RMS(Int)= 0.00143354 Iteration 2 RMS(Cart)= 0.00152327 RMS(Int)= 0.00059221 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00059221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059221 ClnCor: largest displacement from symmetrization is 7.26D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R2 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R3 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R4 2.98577 0.01997 0.00000 0.07657 0.07657 3.06234 R5 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R6 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R7 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 A1 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A2 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A3 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A4 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A5 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A6 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A7 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A8 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A9 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A10 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A11 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A12 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 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 0.019966 0.000450 NO RMS Force 0.009062 0.000300 NO Maximum Displacement 0.082821 0.001800 NO RMS Displacement 0.035362 0.001200 NO Predicted change in Energy=-4.264989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.136483 -1.350182 -0.526841 2 1 0 1.844099 -0.718001 -0.159280 3 1 0 0.292519 -0.813287 -0.713770 4 1 0 1.474501 -1.733346 -1.406842 5 5 0 0.831391 -2.539126 0.531183 6 1 0 1.873680 -3.128850 0.702353 7 1 0 -0.012768 -3.244701 0.028191 8 1 0 0.436599 -2.010220 1.545006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017582 0.000000 3 H 1.017582 1.650436 0.000000 4 H 1.017582 1.650436 1.650436 0.000000 5 B 1.620519 2.195179 2.195179 2.195179 0.000000 6 H 2.284303 2.560367 3.141228 2.560367 1.209728 7 H 2.284303 3.141228 2.560367 2.560367 1.209728 8 H 2.284303 2.560367 2.560367 3.141228 1.209728 6 7 8 6 H 0.000000 7 H 2.006639 0.000000 8 H 2.006639 2.006639 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 7 0 0.000000 0.000000 0.718753 2 1 0 0.000000 0.952880 1.075816 3 1 0 0.825218 -0.476440 1.075816 4 1 0 -0.825218 -0.476440 1.075816 5 5 0 0.000000 0.000000 -0.901766 6 1 0 -1.003320 0.579267 -1.249962 7 1 0 0.000000 -1.158534 -1.249962 8 1 0 1.003320 0.579267 -1.249962 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2836975 18.1747564 18.1747564 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 40.8906745960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.07D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -83.2239499538 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0100 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 7 0.000792657 0.003088988 -0.002748844 2 1 0.000460705 0.001230480 -0.000847777 3 1 0.000048327 0.001205155 -0.000995149 4 1 0.000362473 0.000960623 -0.001179353 5 5 -0.002987677 -0.011642994 0.010360927 6 1 0.001804931 0.001307774 -0.001599072 7 1 -0.000517293 0.001165162 -0.002428968 8 1 0.000035878 0.002684812 -0.000561763 ------------------------------------------------------------------- Cartesian Forces: Max 0.011642994 RMS 0.003532416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008839327 RMS 0.002335344 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.02D-03 DEPred=-4.26D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5175D-01 Trust test= 1.18D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05517 0.05517 0.06221 0.06221 Eigenvalues --- 0.12470 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22856 0.26185 0.26185 0.28282 Eigenvalues --- 0.47688 0.47688 0.49750 RFO step: Lambda=-5.41755274D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.32389. Iteration 1 RMS(Cart)= 0.01548629 RMS(Int)= 0.00069519 Iteration 2 RMS(Cart)= 0.00053218 RMS(Int)= 0.00051496 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00051496 ClnCor: largest displacement from symmetrization is 9.64D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R2 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R3 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R4 3.06234 0.00884 0.02480 0.02663 0.05143 3.11377 R5 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R6 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R7 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 A1 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A2 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A3 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A4 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A5 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A6 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A7 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A8 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A9 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A10 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A11 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A12 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 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 0.008839 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.043843 0.001800 NO RMS Displacement 0.015446 0.001200 NO Predicted change in Energy=-5.404778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.135653 -1.353414 -0.523964 2 1 0 1.844104 -0.713346 -0.165453 3 1 0 0.295909 -0.808423 -0.718733 4 1 0 1.475312 -1.726475 -1.410292 5 5 0 0.825438 -2.562327 0.551829 6 1 0 1.888170 -3.129615 0.698683 7 1 0 -0.021488 -3.246891 0.016226 8 1 0 0.433407 -1.997222 1.551704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019863 0.000000 3 H 1.019863 1.646835 0.000000 4 H 1.019863 1.646835 1.646835 0.000000 5 B 1.647736 2.229552 2.229552 2.229552 0.000000 6 H 2.283864 2.566521 3.151554 2.566521 1.213582 7 H 2.283864 3.151554 2.566521 2.566521 1.213582 8 H 2.283864 2.566521 2.566521 3.151554 1.213582 6 7 8 6 H 0.000000 7 H 2.031328 0.000000 8 H 2.031328 2.031328 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 7 0 0.000000 0.000000 0.722843 2 1 0 0.000000 0.950800 1.091758 3 1 0 0.823417 -0.475400 1.091758 4 1 0 -0.823417 -0.475400 1.091758 5 5 0 0.000000 0.000000 -0.924893 6 1 0 -1.015664 0.586394 -1.236903 7 1 0 0.000000 -1.172788 -1.236903 8 1 0 1.015664 0.586394 -1.236903 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3297526 17.7939730 17.7939730 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 40.5896778341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.09D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -83.2245959417 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -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 7 0.000981006 0.003822984 -0.003402017 2 1 -0.000596792 -0.000595605 -0.000227112 3 1 0.000666207 -0.000518042 0.000224247 4 1 -0.000295936 0.000230894 0.000788414 5 5 -0.000948489 -0.003696265 0.003289251 6 1 -0.001229835 0.000642590 -0.000158634 7 1 0.000974459 0.000777960 0.000629117 8 1 0.000449379 -0.000664517 -0.001143266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822984 RMS 0.001589964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007507 RMS 0.000930063 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 Update second derivatives using D2CorX and points 1 2 3 DE= -6.46D-04 DEPred=-5.40D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 8.4853D-01 2.8459D-01 Trust test= 1.20D+00 RLast= 9.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05394 0.05394 0.06550 0.06550 Eigenvalues --- 0.10572 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.21284 0.26185 0.26185 0.29867 Eigenvalues --- 0.47688 0.47688 0.51616 RFO step: Lambda=-8.72147115D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15879. Iteration 1 RMS(Cart)= 0.00499461 RMS(Int)= 0.00005598 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00005576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005576 ClnCor: largest displacement from symmetrization is 1.52D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R2 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R3 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R4 3.11377 0.00401 0.00817 0.01545 0.02362 3.13739 R5 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R6 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R7 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 A1 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A2 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A3 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A4 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A5 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A6 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A7 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A8 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A9 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A10 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A11 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A12 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 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 0.004008 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.011428 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-5.563323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.136455 -1.350292 -0.526743 2 1 0 1.844572 -0.710063 -0.169010 3 1 0 0.297440 -0.805076 -0.721911 4 1 0 1.476034 -1.722498 -1.412996 5 5 0 0.823886 -2.568374 0.557211 6 1 0 1.886735 -3.131941 0.701001 7 1 0 -0.021599 -3.249136 0.019017 8 1 0 0.432981 -2.000333 1.553431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019458 0.000000 3 H 1.019458 1.645704 0.000000 4 H 1.019458 1.645704 1.645704 0.000000 5 B 1.660235 2.241097 2.241097 2.241097 0.000000 6 H 2.290098 2.573750 3.156713 2.573750 1.211583 7 H 2.290098 3.156713 2.573750 2.573750 1.211583 8 H 2.290098 2.573750 2.573750 3.156713 1.211583 6 7 8 6 H 0.000000 7 H 2.029920 0.000000 8 H 2.029920 2.029920 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 7 0 0.000000 0.000000 0.727512 2 1 0 0.000000 0.950148 1.096991 3 1 0 0.822852 -0.475074 1.096991 4 1 0 -0.822852 -0.475074 1.096991 5 5 0 0.000000 0.000000 -0.932723 6 1 0 -1.014960 0.585987 -1.239980 7 1 0 0.000000 -1.171975 -1.239980 8 1 0 1.014960 0.585987 -1.239980 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4311147 17.6034502 17.6034502 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 40.4854937356 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.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=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. SCF Done: E(RB3LYP) = -83.2246707973 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -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 7 0.000549453 0.002141220 -0.001905440 2 1 -0.000393727 -0.000555862 0.000066440 3 1 0.000320591 -0.000511995 0.000321717 4 1 -0.000223571 -0.000088417 0.000640794 5 5 -0.000337478 -0.001315152 0.001170334 6 1 -0.000627917 0.000308046 -0.000064683 7 1 0.000489402 0.000376663 0.000334615 8 1 0.000223248 -0.000354504 -0.000563776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141220 RMS 0.000780383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342473 RMS 0.000419877 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= -7.49D-05 DEPred=-5.56D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7709D-02 Trust test= 1.35D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05386 0.05386 0.06586 0.06586 Eigenvalues --- 0.09019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16533 0.18763 0.26185 0.26185 0.27057 Eigenvalues --- 0.47688 0.47688 0.48944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.16950063D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53434 -0.53434 Iteration 1 RMS(Cart)= 0.00205829 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 1.83D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R2 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R3 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R4 3.13739 0.00134 0.01262 0.00002 0.01264 3.15003 R5 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R6 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R7 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 A1 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A2 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A3 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A4 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A5 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A6 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A7 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A8 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A9 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A10 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A11 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A12 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 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 0.001342 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.004667 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-1.503663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.137080 -1.347853 -0.528913 2 1 0 1.844851 -0.709247 -0.169618 3 1 0 0.297522 -0.804272 -0.722589 4 1 0 1.476265 -1.721811 -1.413762 5 5 0 0.823252 -2.570844 0.559408 6 1 0 1.885397 -3.132355 0.701734 7 1 0 -0.020990 -3.249430 0.020447 8 1 0 0.433126 -2.001901 1.553294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018749 0.000000 3 H 1.018749 1.645915 0.000000 4 H 1.018749 1.645915 1.645915 0.000000 5 B 1.666925 2.245147 2.245147 2.245147 0.000000 6 H 2.293233 2.575334 3.157533 2.575334 1.209836 7 H 2.293233 3.157533 2.575334 2.575334 1.209836 8 H 2.293233 2.575334 2.575334 3.157533 1.209836 6 7 8 6 H 0.000000 7 H 2.027848 0.000000 8 H 2.027848 2.027848 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 7 0 0.000000 0.000000 0.730476 2 1 0 0.000000 0.950269 1.097678 3 1 0 0.822957 -0.475135 1.097678 4 1 0 -0.822957 -0.475135 1.097678 5 5 0 0.000000 0.000000 -0.936449 6 1 0 -1.013924 0.585389 -1.241374 7 1 0 0.000000 -1.170779 -1.241374 8 1 0 1.013924 0.585389 -1.241374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5141580 17.5129934 17.5129934 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 40.4445328043 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.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=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. SCF Done: E(RB3LYP) = -83.2246879120 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -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 7 0.000147435 0.000574556 -0.000511289 2 1 -0.000091765 -0.000195293 0.000102754 3 1 0.000026729 -0.000188016 0.000145101 4 1 -0.000063539 -0.000117751 0.000198031 5 5 -0.000015489 -0.000060360 0.000053713 6 1 -0.000026631 0.000003317 0.000005190 7 1 0.000016803 0.000005985 0.000020712 8 1 0.000006457 -0.000022438 -0.000014212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574556 RMS 0.000181846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178854 RMS 0.000096779 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-05 DEPred=-1.50D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6440D-02 Trust test= 1.14D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05409 0.05409 0.06602 0.06602 Eigenvalues --- 0.08254 0.13549 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19809 0.26185 0.26185 0.27610 Eigenvalues --- 0.47614 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.59625814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48188 -0.69221 0.21032 Iteration 1 RMS(Cart)= 0.00056039 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000172 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R2 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R3 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R4 3.15003 0.00010 0.00113 0.00057 0.00170 3.15173 R5 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R6 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R7 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 A1 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A2 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A3 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A4 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A5 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A6 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A7 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A8 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A9 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A10 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A11 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A12 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 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 0.000179 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-8.472830D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0187 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0187 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6669 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7654 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 107.7654 -DE/DX = 0.0002 ! ! A3 A(2,1,5) 111.1275 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 107.7654 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 111.1275 -DE/DX = -0.0002 ! ! A6 A(4,1,5) 111.1275 -DE/DX = -0.0002 ! ! A7 A(1,5,6) 104.5982 -DE/DX = 0.0 ! ! A8 A(1,5,7) 104.5982 -DE/DX = 0.0 ! ! A9 A(1,5,8) 104.5982 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.8733 -DE/DX = 0.0 ! ! A11 A(6,5,8) 113.8733 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.8733 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.137080 -1.347853 -0.528913 2 1 0 1.844851 -0.709247 -0.169618 3 1 0 0.297522 -0.804272 -0.722589 4 1 0 1.476265 -1.721811 -1.413762 5 5 0 0.823252 -2.570844 0.559408 6 1 0 1.885397 -3.132355 0.701734 7 1 0 -0.020990 -3.249430 0.020447 8 1 0 0.433126 -2.001901 1.553294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018749 0.000000 3 H 1.018749 1.645915 0.000000 4 H 1.018749 1.645915 1.645915 0.000000 5 B 1.666925 2.245147 2.245147 2.245147 0.000000 6 H 2.293233 2.575334 3.157533 2.575334 1.209836 7 H 2.293233 3.157533 2.575334 2.575334 1.209836 8 H 2.293233 2.575334 2.575334 3.157533 1.209836 6 7 8 6 H 0.000000 7 H 2.027848 0.000000 8 H 2.027848 2.027848 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 7 0 0.000000 0.000000 0.730476 2 1 0 0.000000 0.950269 1.097678 3 1 0 0.822957 -0.475135 1.097678 4 1 0 -0.822957 -0.475135 1.097678 5 5 0 0.000000 0.000000 -0.936449 6 1 0 -1.013924 0.585389 -1.241374 7 1 0 0.000000 -1.170779 -1.241374 8 1 0 1.013924 0.585389 -1.241374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5141580 17.5129934 17.5129934 ********************************************************************** 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 -- -14.41355 -6.67450 -0.94753 -0.54771 -0.54771 Alpha occ. eigenvalues -- -0.50410 -0.34692 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02805 0.10567 0.10567 0.18597 0.22069 Alpha virt. eigenvalues -- 0.22069 0.24977 0.45497 0.45497 0.47870 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66881 0.78922 0.80120 Alpha virt. eigenvalues -- 0.80120 0.88702 0.95663 0.95663 0.99965 Alpha virt. eigenvalues -- 1.18507 1.18507 1.44177 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66120 1.76099 1.76099 2.00568 2.08663 Alpha virt. eigenvalues -- 2.18133 2.18133 2.26970 2.26970 2.29441 Alpha virt. eigenvalues -- 2.44295 2.44295 2.44821 2.69174 2.69174 Alpha virt. eigenvalues -- 2.72686 2.90573 2.90573 3.04071 3.16233 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40238 3.40238 3.63682 Alpha virt. eigenvalues -- 4.11323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475574 0.338392 0.338392 0.338392 0.183048 -0.027567 2 H 0.338392 0.419384 -0.021419 -0.021419 -0.017557 -0.001449 3 H 0.338392 -0.021419 0.419384 -0.021419 -0.017557 0.003413 4 H 0.338392 -0.021419 -0.021419 0.419384 -0.017557 -0.001449 5 B 0.183048 -0.017557 -0.017557 -0.017557 3.581728 0.417358 6 H -0.027567 -0.001449 0.003413 -0.001449 0.417358 0.766763 7 H -0.027567 0.003413 -0.001449 -0.001449 0.417358 -0.020028 8 H -0.027567 -0.001449 -0.001449 0.003413 0.417358 -0.020028 7 8 1 N -0.027567 -0.027567 2 H 0.003413 -0.001449 3 H -0.001449 -0.001449 4 H -0.001449 0.003413 5 B 0.417358 0.417358 6 H -0.020028 -0.020028 7 H 0.766763 -0.020028 8 H -0.020028 0.766763 Mulliken charges: 1 1 N -0.591097 2 H 0.302105 3 H 0.302105 4 H 0.302105 5 B 0.035822 6 H -0.117014 7 H -0.117014 8 H -0.117014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315219 5 B -0.315219 Electronic spatial extent (au): = 117.9035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5701 Tot= 5.5701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5783 YY= -15.5783 ZZ= -16.0953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1723 YY= 0.1723 ZZ= -0.3447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5891 ZZZ= 18.4121 XYY= 0.0000 XXY= -1.5891 XXZ= 8.1046 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2939 YYYY= -34.2939 ZZZZ= -106.6215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7823 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4313 XXZZ= -23.5096 YYZZ= -23.5096 XXYZ= -0.7823 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044453280430D+01 E-N=-2.729761103361D+02 KE= 8.236741197636D+01 Symmetry A' KE= 7.822488670163D+01 Symmetry A" KE= 4.142525274726D+00 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|KT916|08- May-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|N,1.1370804194,-1.3478526389,-0. 5289133717|H,1.8448512317,-0.7092474743,-0.1696180617|H,0.297521589,-0 .8042720193,-0.7225890775|H,1.4762654736,-1.7218110902,-1.4137623839|B ,0.8232519091,-2.5708439821,0.5594083221|H,1.8853966496,-3.132354699,0 .7017341715|H,-0.0209898496,-3.249429629,0.0204465843|H,0.4331259985,- 2.001901272,1.5532938027||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2 246879|RMSD=8.275e-009|RMSF=1.818e-004|Dipole=0.41258,1.6078264,-1.430 7807|Quadrupole=0.1145086,-0.0787846,-0.035724,-0.0530967,0.04725,0.18 41334|PG=C03V [C3(B1N1),3SGV(H2)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 18:00:40 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,1.1370804194,-1.3478526389,-0.5289133717 H,0,1.8448512317,-0.7092474743,-0.1696180617 H,0,0.297521589,-0.8042720193,-0.7225890775 H,0,1.4762654736,-1.7218110902,-1.4137623839 B,0,0.8232519091,-2.5708439821,0.5594083221 H,0,1.8853966496,-3.132354699,0.7017341715 H,0,-0.0209898496,-3.249429629,0.0204465843 H,0,0.4331259985,-2.001901272,1.5532938027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0187 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0187 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6669 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7654 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1275 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7654 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1275 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1275 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 104.5982 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 104.5982 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 104.5982 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.8733 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 113.8733 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 113.8733 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) -60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.137080 -1.347853 -0.528913 2 1 0 1.844851 -0.709247 -0.169618 3 1 0 0.297522 -0.804272 -0.722589 4 1 0 1.476265 -1.721811 -1.413762 5 5 0 0.823252 -2.570844 0.559408 6 1 0 1.885397 -3.132355 0.701734 7 1 0 -0.020990 -3.249430 0.020447 8 1 0 0.433126 -2.001901 1.553294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018749 0.000000 3 H 1.018749 1.645915 0.000000 4 H 1.018749 1.645915 1.645915 0.000000 5 B 1.666925 2.245147 2.245147 2.245147 0.000000 6 H 2.293233 2.575334 3.157533 2.575334 1.209836 7 H 2.293233 3.157533 2.575334 2.575334 1.209836 8 H 2.293233 2.575334 2.575334 3.157533 1.209836 6 7 8 6 H 0.000000 7 H 2.027848 0.000000 8 H 2.027848 2.027848 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 7 0 0.000000 0.000000 0.730476 2 1 0 0.000000 0.950269 1.097678 3 1 0 0.822957 -0.475135 1.097678 4 1 0 -0.822957 -0.475135 1.097678 5 5 0 0.000000 0.000000 -0.936449 6 1 0 -1.013924 0.585389 -1.241374 7 1 0 0.000000 -1.170779 -1.241374 8 1 0 1.013924 0.585389 -1.241374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5141580 17.5129934 17.5129934 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 40.4445328043 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\KT_NH3BH3_6-31_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=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. SCF Done: E(RB3LYP) = -83.2246879120 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.87D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.50D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.35D-06 6.95D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.73D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.29D-12 7.39D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.39D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41355 -6.67450 -0.94753 -0.54771 -0.54771 Alpha occ. eigenvalues -- -0.50410 -0.34692 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02805 0.10567 0.10567 0.18597 0.22069 Alpha virt. eigenvalues -- 0.22069 0.24977 0.45497 0.45497 0.47870 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66881 0.78922 0.80120 Alpha virt. eigenvalues -- 0.80120 0.88702 0.95663 0.95663 0.99965 Alpha virt. eigenvalues -- 1.18507 1.18507 1.44177 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66120 1.76099 1.76099 2.00568 2.08663 Alpha virt. eigenvalues -- 2.18133 2.18133 2.26970 2.26970 2.29441 Alpha virt. eigenvalues -- 2.44295 2.44295 2.44821 2.69174 2.69174 Alpha virt. eigenvalues -- 2.72686 2.90573 2.90573 3.04071 3.16233 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40238 3.40238 3.63682 Alpha virt. eigenvalues -- 4.11323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475574 0.338392 0.338392 0.338392 0.183048 -0.027567 2 H 0.338392 0.419384 -0.021419 -0.021419 -0.017557 -0.001449 3 H 0.338392 -0.021419 0.419384 -0.021419 -0.017557 0.003413 4 H 0.338392 -0.021419 -0.021419 0.419384 -0.017557 -0.001449 5 B 0.183048 -0.017557 -0.017557 -0.017557 3.581728 0.417358 6 H -0.027567 -0.001449 0.003413 -0.001449 0.417358 0.766763 7 H -0.027567 0.003413 -0.001449 -0.001449 0.417358 -0.020028 8 H -0.027567 -0.001449 -0.001449 0.003413 0.417358 -0.020028 7 8 1 N -0.027567 -0.027567 2 H 0.003413 -0.001449 3 H -0.001449 -0.001449 4 H -0.001449 0.003413 5 B 0.417358 0.417358 6 H -0.020028 -0.020028 7 H 0.766763 -0.020028 8 H -0.020028 0.766763 Mulliken charges: 1 1 N -0.591097 2 H 0.302105 3 H 0.302105 4 H 0.302105 5 B 0.035822 6 H -0.117014 7 H -0.117014 8 H -0.117014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315219 5 B -0.315219 APT charges: 1 1 N -0.361257 2 H 0.180063 3 H 0.180063 4 H 0.180063 5 B 0.527000 6 H -0.235311 7 H -0.235310 8 H -0.235311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178930 5 B -0.178932 Electronic spatial extent (au): = 117.9035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5701 Tot= 5.5701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5783 YY= -15.5783 ZZ= -16.0953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1723 YY= 0.1723 ZZ= -0.3447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5891 ZZZ= 18.4121 XYY= 0.0000 XXY= -1.5891 XXZ= 8.1046 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2939 YYYY= -34.2939 ZZZZ= -106.6215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7823 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4313 XXZZ= -23.5096 YYZZ= -23.5096 XXYZ= -0.7823 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044453280430D+01 E-N=-2.729761105496D+02 KE= 8.236741199517D+01 Symmetry A' KE= 7.822488672647D+01 Symmetry A" KE= 4.142525268701D+00 Exact polarizability: 24.108 0.000 24.108 0.000 0.000 22.961 Approx polarizability: 31.243 0.000 31.243 0.000 0.000 26.354 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0280 -0.0097 -0.0049 10.4098 10.4563 24.2385 Low frequencies --- 265.0508 634.1235 639.9020 Diagonal vibrational polarizability: 2.5482888 2.5482796 4.9768166 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 265.0475 634.1235 639.9014 Red. masses -- 1.0078 4.9886 1.0453 Frc consts -- 0.0417 1.1819 0.2522 IR Inten -- 0.0000 13.8459 3.5912 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.05 -0.01 0.00 2 1 -0.45 0.00 0.00 0.00 0.00 0.36 -0.21 0.04 -0.13 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.18 0.03 0.56 4 1 0.22 -0.39 0.00 0.00 0.00 0.36 -0.18 0.06 -0.43 5 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 -0.01 0.00 6 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.11 0.01 0.44 7 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 -0.15 0.02 -0.10 8 1 0.18 -0.32 0.00 0.03 0.02 -0.29 -0.12 0.05 -0.34 4 5 6 E E E Frequencies -- 639.9030 1069.6740 1069.6753 Red. masses -- 1.0453 1.3357 1.3357 Frc consts -- 0.2522 0.9004 0.9004 IR Inten -- 3.5921 40.6778 40.6763 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.05 0.00 0.10 -0.02 0.00 0.02 0.10 0.00 2 1 -0.05 -0.17 0.57 -0.13 0.02 -0.10 -0.03 -0.07 0.44 3 1 -0.06 -0.20 -0.17 -0.08 0.00 0.43 -0.04 -0.12 -0.13 4 1 -0.03 -0.19 -0.40 -0.09 0.05 -0.33 0.01 -0.10 -0.31 5 5 0.01 0.03 0.00 -0.13 0.03 0.00 -0.03 -0.13 0.00 6 1 -0.05 -0.14 -0.13 0.06 0.02 -0.60 0.07 0.15 0.18 7 1 -0.03 -0.11 0.45 0.16 -0.01 0.15 0.04 0.04 -0.61 8 1 -0.01 -0.13 -0.31 0.08 -0.09 0.46 -0.04 0.12 0.43 7 8 9 A1 E E Frequencies -- 1196.3548 1203.5665 1203.5673 Red. masses -- 1.1453 1.0606 1.0606 Frc consts -- 0.9658 0.9052 0.9052 IR Inten -- 108.7150 3.4473 3.4475 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.01 -0.01 4 1 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 5 5 0.00 0.00 0.11 0.07 -0.02 0.00 0.02 0.07 0.00 6 1 0.15 -0.09 -0.55 0.00 -0.25 -0.27 -0.39 -0.60 0.08 7 1 0.00 0.17 -0.55 -0.73 -0.03 0.07 -0.17 0.13 -0.27 8 1 -0.15 -0.09 -0.55 -0.17 0.50 0.21 0.35 -0.43 0.19 10 11 12 A1 E E Frequencies -- 1333.1028 1676.7310 1676.7311 Red. masses -- 1.1795 1.0554 1.0554 Frc consts -- 1.2350 1.7483 1.7483 IR Inten -- 112.5507 27.4619 27.4614 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 2 1 0.00 0.21 -0.53 0.74 0.02 -0.03 0.09 -0.15 0.28 3 1 0.18 -0.11 -0.53 0.03 0.32 0.26 0.39 0.57 -0.11 4 1 -0.18 -0.11 -0.53 0.12 -0.45 -0.23 -0.38 0.47 -0.17 5 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 13 14 15 A1 E E Frequencies -- 2471.5642 2531.5965 2531.5985 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6777 4.2201 4.2201 IR Inten -- 67.2614 231.1924 231.1843 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 5 0.00 0.00 -0.04 0.10 -0.02 0.00 0.02 0.10 0.00 6 1 0.48 -0.28 0.15 -0.64 0.38 -0.21 0.21 -0.11 0.07 7 1 0.00 0.56 0.15 0.01 0.17 0.05 0.00 -0.76 -0.21 8 1 -0.48 -0.28 0.15 -0.50 -0.30 0.16 -0.46 -0.25 0.15 16 17 18 A1 E E Frequencies -- 3461.5779 3577.4533 3577.4533 Red. masses -- 1.0272 1.0920 1.0920 Frc consts -- 7.2517 8.2341 8.2341 IR Inten -- 2.4198 27.5178 27.5182 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 -0.01 0.00 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.56 0.34 -0.25 4 1 -0.47 -0.27 0.18 0.33 0.17 -0.14 -0.57 -0.34 0.25 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.54957 103.05156 103.05156 X 0.00000 0.92848 -0.37139 Y 0.00000 0.37139 0.92848 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52812 0.84049 0.84049 Rotational constants (GHZ): 73.51416 17.51299 17.51299 Zero-point vibrational energy 183983.4 (Joules/Mol) 43.97309 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.34 912.36 920.67 920.68 1539.02 (Kelvin) 1539.02 1721.29 1731.66 1731.66 1918.04 2412.44 2412.44 3556.03 3642.40 3642.40 4980.43 5147.15 5147.15 Zero-point correction= 0.070076 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.047616 Sum of electronic and zero-point Energies= -83.154612 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.000 57.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.011 Vibrational 44.605 6.038 3.094 Vibration 1 0.671 1.737 1.628 Q Log10(Q) Ln(Q) Total Bot 0.125329D-21 -21.901948 -50.431099 Total V=0 0.214047D+11 10.330510 23.786878 Vib (Bot) 0.956108D-32 -32.019493 -73.727608 Vib (Bot) 1 0.730985D+00 -0.136092 -0.313362 Vib (V=0) 0.163292D+01 0.212965 0.490370 Vib (V=0) 1 0.138563D+01 0.141647 0.326154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192664D+04 3.284802 7.563535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000147437 0.000574562 -0.000511294 2 1 -0.000091762 -0.000195291 0.000102757 3 1 0.000026724 -0.000188014 0.000145101 4 1 -0.000063538 -0.000117754 0.000198027 5 5 -0.000015491 -0.000060368 0.000053720 6 1 -0.000026633 0.000003318 0.000005190 7 1 0.000016805 0.000005986 0.000020713 8 1 0.000006458 -0.000022440 -0.000014214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574562 RMS 0.000181848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178855 RMS 0.000096779 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03559 0.03559 0.04216 0.04216 Eigenvalues --- 0.08116 0.09043 0.09043 0.10268 0.15523 Eigenvalues --- 0.15523 0.19077 0.22174 0.22174 0.23111 Eigenvalues --- 0.44869 0.44869 0.44947 Angle between quadratic step and forces= 20.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069532 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 4.85D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92516 -0.00015 0.00000 -0.00053 -0.00053 1.92463 R2 1.92516 -0.00015 0.00000 -0.00053 -0.00053 1.92463 R3 1.92516 -0.00015 0.00000 -0.00053 -0.00053 1.92463 R4 3.15003 0.00010 0.00000 0.00147 0.00147 3.15150 R5 2.28626 -0.00002 0.00000 -0.00012 -0.00012 2.28614 R6 2.28626 -0.00002 0.00000 -0.00012 -0.00012 2.28614 R7 2.28626 -0.00002 0.00000 -0.00012 -0.00012 2.28614 A1 1.88086 0.00018 0.00000 0.00193 0.00193 1.88279 A2 1.88086 0.00018 0.00000 0.00193 0.00193 1.88279 A3 1.93954 -0.00017 0.00000 -0.00182 -0.00182 1.93772 A4 1.88086 0.00018 0.00000 0.00193 0.00193 1.88279 A5 1.93954 -0.00017 0.00000 -0.00182 -0.00182 1.93772 A6 1.93954 -0.00017 0.00000 -0.00182 -0.00182 1.93772 A7 1.82558 0.00002 0.00000 -0.00001 -0.00001 1.82557 A8 1.82558 0.00002 0.00000 -0.00001 -0.00001 1.82557 A9 1.82558 0.00002 0.00000 -0.00001 -0.00001 1.82557 A10 1.98746 -0.00001 0.00000 0.00001 0.00001 1.98747 A11 1.98746 -0.00001 0.00000 0.00001 0.00001 1.98747 A12 1.98746 -0.00001 0.00000 0.00001 0.00001 1.98747 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 0.000179 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-1.175140D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0187 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0187 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0187 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6669 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7654 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 107.7654 -DE/DX = 0.0002 ! ! A3 A(2,1,5) 111.1275 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 107.7654 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 111.1275 -DE/DX = -0.0002 ! ! A6 A(4,1,5) 111.1275 -DE/DX = -0.0002 ! ! A7 A(1,5,6) 104.5982 -DE/DX = 0.0 ! ! A8 A(1,5,7) 104.5982 -DE/DX = 0.0 ! ! A9 A(1,5,8) 104.5982 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.8733 -DE/DX = 0.0 ! ! A11 A(6,5,8) 113.8733 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.8733 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KT916|08- May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|N,1.1370804194,-1.3478526389,-0 .5289133717|H,1.8448512317,-0.7092474743,-0.1696180617|H,0.297521589,- 0.8042720193,-0.7225890775|H,1.4762654736,-1.7218110902,-1.4137623839| B,0.8232519091,-2.5708439821,0.5594083221|H,1.8853966496,-3.132354699, 0.7017341715|H,-0.0209898496,-3.249429629,0.0204465843|H,0.4331259985, -2.001901272,1.5532938027||Version=EM64W-G09RevD.01|State=1-A1|HF=-83. 2246879|RMSD=9.133e-010|RMSF=1.818e-004|ZeroPoint=0.0700756|Thermal=0. 0739154|Dipole=0.41258,1.6078263,-1.4307806|DipoleDeriv=-0.215067,-0.0 677891,0.0603228,-0.0677873,-0.4618394,0.23508,0.0603205,0.235077,-0.4 068657,0.1753168,-0.0369253,0.0002461,-0.0467615,0.1498854,-0.0080229, 0.0133037,0.0087519,0.2149855,0.1904925,0.0267128,-0.0177641,0.0444159 ,0.1593368,0.0231238,-0.032172,0.028367,0.1903582,0.1946198,0.0008271, 0.0258694,-0.0070404,0.2170393,0.0174476,0.0272204,-0.0045696,0.128528 5,0.4127108,0.0529909,-0.0471629,0.0529912,0.6056344,-0.1837812,-0.047 1632,-0.1837817,0.5626557,-0.369205,0.1327658,-0.0296177,0.0557841,-0. 1947093,0.0569154,0.0330312,0.0341093,-0.1420195,-0.2528904,-0.1335989 ,-0.0757643,-0.0908348,-0.2205106,-0.0008655,-0.132536,-0.073797,-0.23 25279,-0.1359814,0.0250177,0.08387,0.0592345,-0.2548368,-0.139897,0.07 7992,-0.0441586,-0.3151156|Polar=24.0672057,-0.1584168,23.4906966,0.14 0819,0.5492376,23.6189848|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.69978 149,-0.04870362,0.52248111,0.04334060,0.16889841,0.56197911,-0.2376647 9,-0.15017750,-0.09706235,0.24756310,-0.16211702,-0.19520877,-0.102101 15,0.16627304,0.19980007,-0.08121252,-0.08173919,-0.09384439,0.1004955 0,0.09692950,0.10192117,-0.30484427,0.15394241,-0.05389257,-0.02033873 ,0.01701015,-0.00356843,0.32734209,0.17543402,-0.15554917,0.02265543,- 0.02407409,0.01461645,-0.00372120,-0.17376698,0.15773415,-0.07138389,0 .02902245,-0.06632448,-0.01073765,0.01052084,-0.00368044,0.06198630,-0 .02870682,0.06420811,-0.10338719,0.05149717,0.10177805,0.01160666,-0.0 1105631,-0.02664967,-0.00903263,0.01058537,0.03170646,0.10166883,0.041 94507,-0.09396247,-0.11219679,0.01032834,-0.00967161,-0.02050781,0.004 96132,-0.00859431,-0.01838909,-0.05152927,0.10417183,0.10341955,-0.138 92575,-0.32936825,0.00667094,-0.00115368,-0.01133776,-0.00432251,0.006 35827,0.00822423,-0.10995792,0.13646312,0.34344369,-0.05348578,-0.0005 3704,0.00047795,-0.00219939,-0.01211463,0.01111454,0.00634687,0.015078 62,-0.01394086,-0.00077062,-0.00552086,0.00510163,0.38843820,-0.000537 03,-0.05544097,0.00186258,-0.00346381,-0.00948166,0.00762692,-0.000493 31,-0.00766144,0.00696222,0.00140024,0.01121192,-0.00572222,-0.0273349 2,0.28892733,0.00047794,0.00186256,-0.05500547,-0.00036950,-0.00712639 ,0.00954371,-0.00126743,0.00234891,-0.00082272,0.00391227,0.01364445,- 0.01257858,0.02432558,0.09479507,0.31109625,0.00470898,-0.00228889,0.0 0059145,0.00002114,0.00136343,-0.00057892,0.00108282,-0.00219021,0.001 70531,-0.00031501,0.00060943,-0.00103359,-0.16763604,0.07008990,-0.018 16336,0.17726243,0.01582403,-0.01315906,0.00636153,0.00081588,0.001155 00,-0.00089682,-0.00121318,-0.00286819,0.00336285,0.00029536,0.0001906 6,-0.00078565,0.06372344,-0.06829209,0.00708029,-0.07755584,0.07668378 ,-0.01414999,0.01172772,-0.00493508,-0.00030826,-0.00085004,0.00011471 ,0.00091015,0.00365229,-0.00241995,-0.00060299,-0.00108766,0.00141519, -0.01298184,0.00519396,-0.03677773,0.01990361,-0.01388822,0.03679433,- 0.00355579,-0.00466267,-0.00058654,0.00110417,-0.00016851,0.00070467,- 0.00029653,-0.00065869,0.00033114,-0.00046526,0.00013374,-0.00039267,- 0.11735958,-0.06485634,-0.05197922,-0.01101931,-0.00981607,-0.00753481 ,0.12449945,-0.01472515,-0.01514984,-0.00444671,-0.00071128,-0.0027132 9,0.00348029,-0.00021570,0.00096865,-0.00120259,0.00016942,0.00015428, -0.00078799,-0.06131946,-0.08444806,-0.04078693,0.00639451,0.00873414, 0.00380847,0.07623670,0.09577206,0.01277145,0.01271398,0.00532033,0.00 142521,0.00440596,-0.00259621,0.00007846,-0.00154197,0.00061873,-0.000 77541,-0.00126496,0.00160183,-0.05667434,-0.04681861,-0.07089833,-0.00 236387,-0.00166720,0.00077223,0.05758987,0.04454517,0.07046902,-0.0015 5266,0.00093018,0.00535335,-0.00009217,0.00080989,-0.00030517,-0.00025 960,-0.00040803,0.00033314,0.00069523,-0.00092773,0.00051459,-0.053333 53,0.02519511,0.04306397,-0.00410513,0.00792635,0.01476407,0.00709281, -0.00582895,-0.01205146,0.05155504,-0.00712034,0.00598920,0.01896660,0 .00100947,0.00150384,-0.00117170,-0.00022468,0.00135388,-0.00156987,-0 .00136197,-0.00350025,0.00455386,0.02802483,-0.07481524,-0.07181784,0. 00357766,-0.00244417,-0.00855655,0.00379194,-0.00331795,-0.01037235,-0 .02769690,0.07523071,0.00673687,-0.00356026,-0.01782170,-0.00011390,-0 .00062504,-0.00012082,0.00007607,-0.00104494,0.00019657,0.00058920,0.0 0333875,-0.00140030,0.04257750,-0.06389987,-0.14455710,-0.00006075,0.0 0043324,0.00503633,0.00186747,-0.00460970,-0.00528777,-0.05167251,0.06 996784,0.16395479||-0.00014744,-0.00057456,0.00051129,0.00009176,0.000 19529,-0.00010276,-0.00002672,0.00018801,-0.00014510,0.00006354,0.0001 1775,-0.00019803,0.00001549,0.00006037,-0.00005372,0.00002663,-0.00000 332,-0.00000519,-0.00001680,-0.00000599,-0.00002071,-0.00000646,0.0000 2244,0.00001421|||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 18:01:04 2018.