Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7244. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- nh3bh3 631g ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.25499 1.13579 0.28414 H -1.25499 -0.32182 -1.12569 H -1.25499 -0.81396 0.84155 H 1.08853 -0.93925 -0.23496 H 1.08854 0.67311 -0.69594 H 1.08854 0.26614 0.9309 B -0.94152 0. 0. N 0.74385 0. 0. Add virtual bond connecting atoms N8 and B7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 estimate D2E/DX2 ! ! R2 R(2,7) 1.212 estimate D2E/DX2 ! ! R3 R(3,7) 1.212 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.5569 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.5571 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.9893 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.5568 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.9892 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.9891 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3457 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3457 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5961 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3456 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5967 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5965 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9994 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0006 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9995 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0006 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9994 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9995 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9993 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9992 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.254993 1.135785 0.284136 2 1 0 -1.254991 -0.321823 -1.125687 3 1 0 -1.254989 -0.813964 0.841550 4 1 0 1.088533 -0.939254 -0.234960 5 1 0 1.088544 0.673105 -0.695935 6 1 0 1.088540 0.266143 0.930896 7 5 0 -0.941516 0.000001 0.000000 8 7 0 0.743848 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027861 0.000000 3 H 2.027864 2.027862 0.000000 4 H 3.172911 2.581999 2.581989 0.000000 5 H 2.582010 2.582000 3.172914 1.676961 0.000000 6 H 2.582000 3.172913 2.582003 1.676962 1.676961 7 B 1.212026 1.212027 1.212028 2.249112 2.249119 8 N 2.316486 2.316484 2.316483 1.027722 1.027721 6 7 8 6 H 0.000000 7 B 2.249117 0.000000 8 N 1.027722 1.685364 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.461591 1.245611 1.086801 2 1 0 -1.135069 0.011640 1.287333 3 1 0 0.745411 -0.744295 1.355038 4 1 0 -0.382678 -1.036985 -0.948962 5 1 0 -0.617402 0.608583 -1.170797 6 1 0 0.937687 -0.016526 -1.114805 7 5 0 0.017989 0.128278 0.932563 8 7 0 -0.014212 -0.101345 -0.736775 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4182967 17.2281328 17.2281294 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1375165114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.65D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241514505 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41458 -6.67628 -0.94080 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34588 -0.26675 -0.26675 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10393 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22016 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65631 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79728 0.88829 0.95517 0.95517 0.99808 Alpha virt. eigenvalues -- 1.18456 1.18456 1.43349 1.54804 1.54804 Alpha virt. eigenvalues -- 1.65031 1.76132 1.76132 1.99110 2.08693 Alpha virt. eigenvalues -- 2.15473 2.15473 2.27411 2.27411 2.29052 Alpha virt. eigenvalues -- 2.44023 2.44023 2.45323 2.67342 2.68975 Alpha virt. eigenvalues -- 2.68975 2.89198 2.89198 3.03025 3.15381 Alpha virt. eigenvalues -- 3.21202 3.21203 3.37949 3.37949 3.64044 Alpha virt. eigenvalues -- 4.10500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764838 -0.020293 -0.020293 0.003146 -0.001277 -0.001277 2 H -0.020293 0.764839 -0.020293 -0.001277 -0.001277 0.003146 3 H -0.020293 -0.020293 0.764840 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.415196 -0.020342 -0.020342 5 H -0.001277 -0.001277 0.003146 -0.020342 0.415197 -0.020342 6 H -0.001277 0.003146 -0.001277 -0.020342 -0.020342 0.415197 7 B 0.417156 0.417156 0.417156 -0.017476 -0.017476 -0.017476 8 N -0.026728 -0.026728 -0.026728 0.336983 0.336983 0.336983 7 8 1 H 0.417156 -0.026728 2 H 0.417156 -0.026728 3 H 0.417156 -0.026728 4 H -0.017476 0.336983 5 H -0.017476 0.336983 6 H -0.017476 0.336983 7 B 3.589658 0.180344 8 N 0.180344 6.490191 Mulliken charges: 1 1 H -0.115273 2 H -0.115274 3 H -0.115274 4 H 0.305388 5 H 0.305387 6 H 0.305388 7 B 0.030959 8 N -0.601300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314863 8 N 0.314863 Electronic spatial extent (au): = 119.1585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1053 Y= -0.7510 Z= -5.4597 Tot= 5.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5145 YY= -15.5292 ZZ= -16.3071 XY= -0.0021 XZ= -0.0153 YZ= -0.1091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2691 YY= 0.2544 ZZ= -0.5235 XY= -0.0021 XZ= -0.0153 YZ= -0.1091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0538 YYY= -3.9864 ZZZ= -18.0624 XYY= -1.6536 XXY= -0.4437 XXZ= -8.2381 XZZ= -0.0595 YZZ= -0.2715 YYZ= -7.8808 XYZ= 0.2100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4429 YYYY= -35.5437 ZZZZ= -107.4949 XXXY= -0.2243 XXXZ= -1.4815 YYYX= 0.2291 YYYZ= -4.6818 ZZZX= -0.6733 ZZZY= -5.0374 XXYY= -11.7507 XXZZ= -23.4263 YYZZ= -23.9067 XXYZ= -2.0057 YYXZ= 0.5106 ZZXY= -0.2309 N-N= 4.013751651142D+01 E-N=-2.723315601176D+02 KE= 8.229887580495D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001365616 -0.000707010 -0.000176992 2 1 0.001365903 0.000200479 0.000701013 3 1 0.001365909 0.000507357 -0.000524383 4 1 -0.000325599 0.008920260 0.002231469 5 1 -0.000326055 -0.006392501 0.006609069 6 1 -0.000326237 -0.002527783 -0.008841015 7 5 -0.000164228 -0.000000755 0.000000297 8 7 -0.002955310 -0.000000046 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008920260 RMS 0.003353597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008772121 RMS 0.003301212 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 0.05692 0.05692 0.06533 0.06533 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23808 0.23808 Eigenvalues --- 0.43129 0.43129 0.43129 RFO step: Lambda=-9.74913220D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01235051 RMS(Int)= 0.00018836 Iteration 2 RMS(Cart)= 0.00020955 RMS(Int)= 0.00007241 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R2 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R3 2.29040 -0.00106 0.00000 -0.00443 -0.00443 2.28597 R4 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R5 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R6 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R7 3.18488 -0.00393 0.00000 -0.02089 -0.02089 3.16398 A1 1.98194 0.00127 0.00000 0.00788 0.00781 1.98975 A2 1.98194 0.00127 0.00000 0.00788 0.00781 1.98976 A3 1.83241 -0.00155 0.00000 -0.00964 -0.00970 1.82271 A4 1.98194 0.00127 0.00000 0.00789 0.00781 1.98975 A5 1.83241 -0.00155 0.00000 -0.00964 -0.00970 1.82271 A6 1.83240 -0.00155 0.00000 -0.00964 -0.00970 1.82271 A7 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A8 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A9 1.91281 0.00268 0.00000 0.01668 0.01653 1.92935 A10 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A11 1.91282 0.00268 0.00000 0.01667 0.01653 1.92935 A12 1.91282 0.00268 0.00000 0.01667 0.01653 1.92935 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.008772 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.029122 0.001800 NO RMS Displacement 0.012443 0.001200 NO Predicted change in Energy=-4.893319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246563 1.136483 0.284309 2 1 0 -1.246561 -0.322021 -1.126377 3 1 0 -1.246559 -0.814461 0.842067 4 1 0 1.086141 -0.923843 -0.231107 5 1 0 1.086148 0.662062 -0.684516 6 1 0 1.086145 0.261774 0.915623 7 5 0 -0.945041 0.000001 0.000000 8 7 0 0.729266 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029106 0.000000 3 H 2.029108 2.029106 0.000000 4 H 3.154696 2.570057 2.570050 0.000000 5 H 2.570066 2.570057 3.154696 1.649447 0.000000 6 H 2.570059 3.154695 2.570059 1.649448 1.649448 7 B 1.209685 1.209685 1.209685 2.243345 2.243350 8 N 2.297026 2.297023 2.297022 1.016983 1.016983 6 7 8 6 H 0.000000 7 B 2.243347 0.000000 8 N 1.016983 1.674307 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.240921 0.940710 -0.698203 2 1 0 1.240916 0.134307 1.163781 3 1 0 1.240915 -1.075018 -0.465576 4 1 0 -1.091786 -0.764702 0.567560 5 1 0 -1.091792 0.873871 0.378472 6 1 0 -1.091788 -0.109171 -0.946031 7 5 0 0.939397 0.000000 0.000000 8 7 0 -0.734910 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3341200 17.4414834 17.4414814 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4105704581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.712574 0.042323 -0.686908 0.136399 Ang= 89.11 deg. 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 canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246591428 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000147820 -0.000061009 -0.000015165 2 1 -0.000147769 0.000017281 0.000060287 3 1 -0.000147957 0.000043934 -0.000044980 4 1 0.001055541 -0.000496662 -0.000124111 5 1 0.001055499 0.000355714 -0.000367956 6 1 0.001055398 0.000140736 0.000492207 7 5 0.001266930 -0.000000462 -0.000000371 8 7 -0.003989821 0.000000469 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989821 RMS 0.000951520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849809 RMS 0.000484557 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8666D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18435 0.23808 0.23808 0.23814 Eigenvalues --- 0.43129 0.43129 0.49104 RFO step: Lambda=-3.28286819D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03252. Iteration 1 RMS(Cart)= 0.00218787 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R2 2.28597 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R3 2.28597 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R4 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R5 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R6 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R7 3.16398 -0.00082 -0.00068 -0.00453 -0.00521 3.15877 A1 1.98975 -0.00018 0.00025 -0.00115 -0.00089 1.98886 A2 1.98976 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A3 1.82271 0.00022 -0.00032 0.00144 0.00113 1.82384 A4 1.98975 -0.00018 0.00025 -0.00114 -0.00089 1.98886 A5 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82383 A6 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82383 A7 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88598 A8 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A9 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A10 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A11 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A12 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D3 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D5 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 1.04719 0.00000 0.00000 -0.00001 0.00000 1.04718 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.005468 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-1.703491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247987 1.136028 0.284200 2 1 0 -1.247985 -0.321890 -1.125930 3 1 0 -1.247985 -0.814138 0.841730 4 1 0 1.088576 -0.922641 -0.230802 5 1 0 1.088583 0.661197 -0.683628 6 1 0 1.088579 0.261437 0.914430 7 5 0 -0.945178 0.000000 0.000000 8 7 0 0.726373 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028297 0.000000 3 H 2.028296 2.028298 0.000000 4 H 3.156402 2.573262 2.573250 0.000000 5 H 2.573269 2.573256 3.156403 1.647299 0.000000 6 H 2.573255 3.156402 2.573262 1.647300 1.647301 7 B 1.209555 1.209555 1.209554 2.245149 2.245154 8 N 2.295523 2.295522 2.295521 1.017707 1.017706 6 7 8 6 H 0.000000 7 B 2.245151 0.000000 8 N 1.017706 1.671551 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241348 -0.198455 -1.154099 2 1 0 1.241346 1.098708 0.405182 3 1 0 1.241346 -0.900252 0.748917 4 1 0 -1.095216 0.161164 0.937316 5 1 0 -1.095222 0.731156 -0.608228 6 1 0 -1.095218 -0.892321 -0.329084 7 5 0 0.938539 0.000000 0.000000 8 7 0 -0.733012 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4454394 17.4633905 17.4633863 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4218383440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.851847 0.523790 0.000000 0.000000 Ang= 63.17 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246830254 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000100230 0.000027425 0.000006872 2 1 -0.000100422 -0.000007884 -0.000026827 3 1 -0.000100375 -0.000019756 0.000020174 4 1 0.000428224 -0.000345581 -0.000086312 5 1 0.000428312 0.000247833 -0.000255950 6 1 0.000428518 0.000098137 0.000342608 7 5 0.000848024 0.000000538 -0.000000417 8 7 -0.001832049 -0.000000712 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832049 RMS 0.000458231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546996 RMS 0.000230464 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-05 DEPred=-1.70D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4225D-02 Trust test= 1.40D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06620 0.06620 Eigenvalues --- 0.08813 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16258 0.18609 0.23808 0.23808 0.23937 Eigenvalues --- 0.43129 0.43129 0.45872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.84107117D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69238 -0.69238 Iteration 1 RMS(Cart)= 0.00121623 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28598 R2 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28597 R3 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28598 R4 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R5 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R6 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R7 3.15877 -0.00055 -0.00361 -0.00206 -0.00567 3.15311 A1 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98795 A2 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A3 1.82384 0.00013 0.00078 0.00037 0.00115 1.82498 A4 1.98886 -0.00010 -0.00062 -0.00030 -0.00092 1.98794 A5 1.82383 0.00013 0.00078 0.00037 0.00115 1.82498 A6 1.82383 0.00013 0.00078 0.00037 0.00115 1.82498 A7 1.88598 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A8 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A9 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93796 A10 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A11 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93797 A12 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93796 D1 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D2 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D3 1.04719 0.00000 -0.00001 -0.00001 -0.00001 1.04717 D4 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D5 1.04718 0.00000 -0.00001 0.00000 0.00000 1.04718 D6 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D7 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D8 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D9 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004267 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-5.586283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248623 1.135813 0.284150 2 1 0 -1.248624 -0.321826 -1.125717 3 1 0 -1.248621 -0.813988 0.841567 4 1 0 1.089720 -0.922185 -0.230682 5 1 0 1.089725 0.660867 -0.683291 6 1 0 1.089723 0.261313 0.913975 7 5 0 -0.944438 0.000001 -0.000001 8 7 0 0.724115 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027915 2.027912 0.000000 4 H 3.157254 2.574757 2.574735 0.000000 5 H 2.574759 2.574744 3.157253 1.646483 0.000000 6 H 2.574740 3.157256 2.574756 1.646483 1.646481 7 B 1.209686 1.209686 1.209686 2.245314 2.245317 8 N 2.294016 2.294016 2.294013 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245316 0.000000 8 N 1.018481 1.668553 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241396 -1.170484 -0.027924 2 1 0 1.241398 0.609427 -0.999704 3 1 0 1.241393 0.561059 1.027632 4 1 0 -1.096947 0.950327 0.022695 5 1 0 -1.096951 -0.455509 -0.834353 6 1 0 -1.096950 -0.494817 0.811659 7 5 0 0.937211 0.000000 0.000000 8 7 0 -0.731342 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911478 17.4948826 17.4948760 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354252452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.772312 0.635244 0.000000 0.000000 Ang= 78.88 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246888904 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041919 0.000013543 0.000003343 2 1 -0.000042461 -0.000003808 -0.000014155 3 1 -0.000042704 -0.000009932 0.000010668 4 1 -0.000034164 -0.000007227 -0.000001957 5 1 -0.000033804 0.000004979 -0.000005504 6 1 -0.000034074 0.000001840 0.000007158 7 5 0.000264809 0.000000395 0.000000441 8 7 -0.000035684 0.000000210 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264809 RMS 0.000058109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137725 RMS 0.000038015 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= -5.87D-06 DEPred=-5.59D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.1954D-02 Trust test= 1.05D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.08457 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16244 0.18686 0.23808 0.23808 0.23849 Eigenvalues --- 0.43129 0.43129 0.44739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.77227223D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31278 -0.52496 0.21218 Iteration 1 RMS(Cart)= 0.00022451 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 0.00002 0.00013 -0.00001 0.00012 2.28610 R2 2.28597 0.00002 0.00013 0.00000 0.00013 2.28610 R3 2.28598 0.00002 0.00013 0.00000 0.00013 2.28611 R4 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R5 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R6 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R7 3.15311 -0.00014 -0.00067 -0.00043 -0.00110 3.15201 A1 1.98795 -0.00004 -0.00010 -0.00026 -0.00036 1.98759 A2 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A3 1.82498 0.00005 0.00012 0.00032 0.00044 1.82543 A4 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A5 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A6 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A7 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A8 1.88253 0.00003 0.00010 0.00003 0.00014 1.88267 A9 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 A10 1.88253 0.00003 0.00010 0.00004 0.00014 1.88266 A11 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A12 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04717 0.00000 0.00000 0.00002 0.00001 1.04719 D4 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04717 0.00000 0.00000 0.00002 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04722 0.00000 0.00000 0.00002 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.130864D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9009 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9008 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5638 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9006 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5639 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5636 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.861 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8609 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0371 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8608 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0373 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0372 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9986 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0014 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9986 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0012 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9988 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9988 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9986 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9987 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248623 1.135813 0.284150 2 1 0 -1.248624 -0.321826 -1.125717 3 1 0 -1.248621 -0.813988 0.841567 4 1 0 1.089720 -0.922185 -0.230682 5 1 0 1.089725 0.660867 -0.683291 6 1 0 1.089723 0.261313 0.913975 7 5 0 -0.944438 0.000001 -0.000001 8 7 0 0.724115 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027915 2.027912 0.000000 4 H 3.157254 2.574757 2.574735 0.000000 5 H 2.574759 2.574744 3.157253 1.646483 0.000000 6 H 2.574740 3.157256 2.574756 1.646483 1.646481 7 B 1.209686 1.209686 1.209686 2.245314 2.245317 8 N 2.294016 2.294016 2.294013 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245316 0.000000 8 N 1.018481 1.668553 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241396 -1.170484 -0.027924 2 1 0 1.241398 0.609427 -0.999704 3 1 0 1.241393 0.561059 1.027632 4 1 0 -1.096947 0.950327 0.022695 5 1 0 -1.096951 -0.455509 -0.834353 6 1 0 -1.096950 -0.494817 0.811659 7 5 0 0.937211 0.000000 0.000000 8 7 0 -0.731342 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911478 17.4948826 17.4948760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63681 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766673 -0.020045 -0.020045 0.003400 -0.001436 -0.001437 2 H -0.020045 0.766673 -0.020045 -0.001436 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766674 -0.001437 0.003400 -0.001436 4 H 0.003400 -0.001436 -0.001437 0.419002 -0.021365 -0.021365 5 H -0.001436 -0.001437 0.003400 -0.021365 0.419003 -0.021365 6 H -0.001437 0.003400 -0.001436 -0.021365 -0.021365 0.419003 7 B 0.417388 0.417388 0.417388 -0.017511 -0.017511 -0.017511 8 N -0.027558 -0.027558 -0.027559 0.338500 0.338500 0.338500 7 8 1 H 0.417388 -0.027558 2 H 0.417388 -0.027558 3 H 0.417388 -0.027559 4 H -0.017511 0.338500 5 H -0.017511 0.338500 6 H -0.017511 0.338500 7 B 3.581784 0.182680 8 N 0.182680 6.476213 Mulliken charges: 1 1 H -0.116940 2 H -0.116939 3 H -0.116940 4 H 0.302211 5 H 0.302211 6 H 0.302211 7 B 0.035905 8 N -0.591718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5626 Y= 0.0000 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1768 ZZ= 0.1768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3870 YYY= 1.5864 ZZZ= -0.1138 XYY= -8.1055 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1055 YZZ= -1.5864 YYZ= 0.1138 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7162 YYYY= -34.2843 ZZZZ= -34.2843 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7817 YYYZ= 0.0000 ZZZX= 0.0561 ZZZY= 0.0000 XXYY= -23.5216 XXZZ= -23.5216 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= -0.0561 ZZXY= 0.7817 N-N= 4.043542524522D+01 E-N=-2.729589846457D+02 KE= 8.236778328153D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SC3916|10 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||nh3bh3 631g||0,1|H,-1.2486225069,1.1358134071,0.2841499007|H, -1.2486244186,-0.32182647,-1.1257174054|H,-1.2486211512,-0.8139878887, 0.841566568|H,1.0897196144,-0.9221848542,-0.2306821115|H,1.08972519,0. 6608666719,-0.6832907029|H,1.0897226087,0.2613128282,0.9139747803|B,-0 .9444380041,0.0000005731,-0.0000011705|N,0.7241146678,-0.0000012674,0. 0000001413||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=2.8 63e-009|RMSF=5.811e-005|Dipole=2.188483,-0.0000019,0.0000003|Quadrupol e=-0.2628527,0.1314294,0.1314233,0.0000035,0.000003,0.0000037|PG=C01 [ X(B1H6N1)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:26:57 2018.