Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5596. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.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 -1.3154 -0.75198 0. H -1.64873 -1.22345 -0.81646 H -1.64873 -1.22332 0.81653 B 0.2646 -0.75198 0. H 0.65794 -1.71549 -0.55618 H 0.65794 0.21144 -0.55633 H 0.65794 -0.75189 1.11251 H -1.64873 0.19083 -0.00008 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) 1.58 estimate D2E/DX2 ! ! R4 R(1,8) 1.0 estimate D2E/DX2 ! ! R5 R(4,5) 1.18 estimate D2E/DX2 ! ! R6 R(4,6) 1.18 estimate D2E/DX2 ! ! R7 R(4,7) 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(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -30.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -150.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -30.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 90.0 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 -1.315396 -0.751979 0.000000 2 1 0 -1.648730 -1.223449 -0.816459 3 1 0 -1.648730 -1.223318 0.816534 4 5 0 0.264604 -0.751979 0.000000 5 1 0 0.657937 -1.715490 -0.556180 6 1 0 0.657937 0.211442 -0.556335 7 1 0 0.657937 -0.751890 1.112515 8 1 0 -1.648730 0.190830 -0.000076 --------------------------------------------------------------------- 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 B 1.580000 2.133010 2.133010 0.000000 5 H 2.265333 2.372880 2.728972 1.180000 0.000000 6 H 2.265333 2.728972 3.043685 1.180000 1.926932 7 H 2.265333 3.043685 2.372880 1.180000 1.926932 8 H 1.000000 1.632993 1.632993 2.133010 3.043685 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 2.372880 2.728972 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.712222 2 1 0 0.471470 -0.816459 1.045556 3 1 0 0.471339 0.816534 1.045556 4 5 0 0.000000 0.000000 -0.867778 5 1 0 0.963511 -0.556180 -1.261111 6 1 0 -0.963421 -0.556335 -1.261111 7 1 0 -0.000089 1.112515 -1.261111 8 1 0 -0.942809 -0.000076 1.045556 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012636 18.9135390 18.9135390 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 41.7571001351 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= 7.40D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2169932741 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21536 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45769 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67487 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88572 0.94504 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46972 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27896 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.393460 0.348329 0.348329 0.203243 -0.028822 -0.028822 2 H 0.348329 0.403538 -0.019990 -0.020747 -0.004191 0.000502 3 H 0.348329 -0.019990 0.403538 -0.020747 0.000502 0.003755 4 B 0.203243 -0.020747 -0.020747 3.635179 0.422666 0.422666 5 H -0.028822 -0.004191 0.000502 0.422666 0.754370 -0.019643 6 H -0.028822 0.000502 0.003755 0.422666 -0.019643 0.754370 7 H -0.028822 0.003755 -0.004191 0.422666 -0.019643 -0.019643 8 H 0.348329 -0.019990 -0.019990 -0.020747 0.003755 -0.004191 7 8 1 N -0.028822 0.348329 2 H 0.003755 -0.019990 3 H -0.004191 -0.019990 4 B 0.422666 -0.020747 5 H -0.019643 0.003755 6 H -0.019643 -0.004191 7 H 0.754370 0.000502 8 H 0.000502 0.403538 Mulliken charges: 1 1 N -0.555222 2 H 0.308794 3 H 0.308794 4 B -0.044180 5 H -0.108993 6 H -0.108993 7 H -0.108993 8 H 0.308794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.371160 4 B -0.371160 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3584 YY= -15.3584 ZZ= -16.3436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1171 YYY= -0.4926 ZZZ= 17.6992 XYY= 1.1171 XXY= 0.4926 XXZ= 7.9530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0233 XXXY= 0.0000 XXXZ= -1.1715 YYYX= 0.0000 YYYZ= 0.4173 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -0.4173 YYXZ= 1.1715 ZZXY= 0.0000 N-N= 4.175710013511D+01 E-N=-2.757196228364D+02 KE= 8.261187467864D+01 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 0.001627553 -0.000000004 0.000000009 2 1 -0.008623712 -0.005747260 -0.012132241 3 1 -0.008623703 -0.007633196 0.011043388 4 5 0.026910328 0.000000004 -0.000000005 5 1 -0.000888921 -0.014580497 -0.007350317 6 1 -0.000888913 0.013655821 -0.008951918 7 1 -0.000888924 0.000924678 0.016302234 8 1 -0.008623707 0.013380454 0.001088850 ------------------------------------------------------------------- Cartesian Forces: Max 0.026910328 RMS 0.009774139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024243569 RMS 0.009177890 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=-8.75803599D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539169 RMS(Int)= 0.00151582 Iteration 2 RMS(Cart)= 0.00149520 RMS(Int)= 0.00046774 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046774 ClnCor: largest displacement from symmetrization is 1.89D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R2 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R3 2.98577 0.02424 0.00000 0.09280 0.09280 3.07856 R4 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R5 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R6 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R7 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 A1 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A2 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A3 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A4 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A5 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A6 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A7 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A8 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A9 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A10 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A11 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A12 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 D1 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D2 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 D3 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D4 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 D5 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D6 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D7 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D8 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D9 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 Item Value Threshold Converged? Maximum Force 0.024244 0.000450 NO RMS Force 0.009178 0.000300 NO Maximum Displacement 0.097475 0.001800 NO RMS Displacement 0.045228 0.001200 NO Predicted change in Energy=-4.661468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.315991 -0.751979 0.000000 2 1 0 -1.674370 -1.199164 -0.840018 3 1 0 -1.674370 -1.255863 0.807283 4 5 0 0.313114 -0.751979 0.000000 5 1 0 0.667605 -1.767071 -0.553858 6 1 0 0.667605 0.235222 -0.602167 7 1 0 0.667605 -0.724088 1.156025 8 1 0 -1.674370 0.199091 0.032735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016878 0.000000 3 H 1.016878 1.648277 0.000000 4 B 1.629105 2.203565 2.203565 0.000000 5 H 2.296045 2.426778 2.756607 1.209477 0.000000 6 H 2.296045 2.756607 3.113636 1.209477 2.002876 7 H 2.296045 3.113636 2.426778 1.209477 2.002876 8 H 1.016878 1.648277 1.648277 2.203565 3.113636 6 7 8 6 H 0.000000 7 H 2.002876 0.000000 8 H 2.426778 2.756607 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.723399 2 1 0 0.447185 -0.840018 1.081778 3 1 0 0.503885 0.807283 1.081778 4 5 0 0.000000 0.000000 -0.905707 5 1 0 1.015092 -0.553858 -1.260197 6 1 0 -0.987201 -0.602167 -1.260197 7 1 0 -0.027891 1.156025 -1.260197 8 1 0 -0.951070 0.032735 1.081778 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5288944 17.9949703 17.9949703 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 40.7979359163 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= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2224693698 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.004542814 0.000000002 0.000000014 2 1 -0.001470144 0.000679783 -0.000831696 3 1 -0.001470143 -0.001060161 -0.000172864 4 5 0.016816118 -0.000000001 -0.000000004 5 1 -0.002620952 -0.001664647 0.000020424 6 1 -0.002620952 0.000814633 -0.001451837 7 1 -0.002620967 0.000850013 0.001431403 8 1 -0.001470147 0.000380377 0.001004560 ------------------------------------------------------------------- Cartesian Forces: Max 0.016816118 RMS 0.003776501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953247 RMS 0.002456650 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= -5.48D-03 DEPred=-4.66D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6261D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05499 0.05499 0.06163 0.06163 Eigenvalues --- 0.12409 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.22905 0.26185 0.26185 0.28311 Eigenvalues --- 0.47688 0.47688 0.49508 RFO step: Lambda=-1.99267922D-03 EMin= 2.27368551D-03 Quartic linear search produced a step of 0.40645. Iteration 1 RMS(Cart)= 0.09247283 RMS(Int)= 0.00965017 Iteration 2 RMS(Cart)= 0.00833514 RMS(Int)= 0.00058299 Iteration 3 RMS(Cart)= 0.00004375 RMS(Int)= 0.00058117 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058117 ClnCor: largest displacement from symmetrization is 4.19D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R2 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R3 3.07856 0.00895 0.03772 0.01861 0.05633 3.13489 R4 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R5 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R6 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R7 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 A1 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A2 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A3 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A4 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A5 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A6 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A7 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A8 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A9 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A10 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A11 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A12 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 D1 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79509 D2 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 D3 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D4 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 D5 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D6 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79509 D7 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D8 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79509 D9 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.227897 0.001800 NO RMS Displacement 0.098432 0.001200 NO Predicted change in Energy=-1.339320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.311283 -0.751979 0.000000 2 1 0 -1.681436 -1.088014 -0.888695 3 1 0 -1.681436 -1.353594 0.735362 4 5 0 0.347629 -0.751979 0.000000 5 1 0 0.661597 -1.825234 -0.471848 6 1 0 0.661597 0.193281 -0.693542 7 1 0 0.661597 -0.623983 1.165390 8 1 0 -1.681436 0.185671 0.153333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019663 0.000000 3 H 1.019663 1.645630 0.000000 4 B 1.658912 2.240492 2.240492 0.000000 5 H 2.294945 2.491397 2.677611 1.213710 0.000000 6 H 2.294945 2.677611 3.150301 1.213710 2.030653 7 H 2.294945 3.150301 2.491397 1.213710 2.030653 8 H 1.019663 1.645630 1.645630 2.240492 3.150301 6 7 8 6 H 0.000000 7 H 2.030653 0.000000 8 H 2.491397 2.677611 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.727930 2 1 0 0.336035 -0.888695 1.098083 3 1 0 0.601615 0.735362 1.098083 4 5 0 0.000000 0.000000 -0.930982 5 1 0 1.073255 -0.471848 -1.244950 6 1 0 -0.945260 -0.693542 -1.244950 7 1 0 -0.127995 1.165390 -1.244950 8 1 0 -0.937650 0.153333 1.098083 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4017728 17.5916838 17.5916838 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 40.4686763037 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= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2241673890 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0105 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 -0.003897218 -0.000000007 -0.000000001 2 1 0.000624914 0.000869985 0.000412168 3 1 0.000624910 -0.000078046 -0.000959509 4 5 0.004184775 0.000000005 0.000000006 5 1 -0.000720765 0.001141970 0.001093486 6 1 -0.000720761 -0.001517970 0.000442231 7 1 -0.000720763 0.000375999 -0.001535721 8 1 0.000624908 -0.000791936 0.000547341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184775 RMS 0.001380072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022485 RMS 0.000783580 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 2 3 DE= -1.70D-03 DEPred=-1.34D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 8.4853D-01 1.9422D+00 Trust test= 1.27D+00 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.05379 0.05379 0.06533 0.06533 Eigenvalues --- 0.12927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.22462 0.26185 0.26185 0.28776 Eigenvalues --- 0.47688 0.47688 0.49960 RFO step: Lambda=-3.98916841D-04 EMin= 1.51520332D-03 Quartic linear search produced a step of 0.48463. Iteration 1 RMS(Cart)= 0.09142632 RMS(Int)= 0.00688754 Iteration 2 RMS(Cart)= 0.00631199 RMS(Int)= 0.00023858 Iteration 3 RMS(Cart)= 0.00002470 RMS(Int)= 0.00023703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023703 ClnCor: largest displacement from symmetrization is 3.70D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R2 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R3 3.13489 0.00202 0.02730 -0.00349 0.02381 3.15870 R4 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R5 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R6 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R7 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 A1 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A2 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A3 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A4 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A5 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A6 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A7 1.83246 -0.00043 -0.01735 0.00648 -0.01131 1.82114 A8 1.83246 -0.00043 -0.01735 0.00648 -0.01131 1.82114 A9 1.83246 -0.00043 -0.01735 0.00649 -0.01131 1.82114 A10 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A11 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A12 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 D1 -0.79509 -0.00040 -0.10321 -0.10484 -0.20805 -1.00313 D2 1.29931 -0.00040 -0.10321 -0.10484 -0.20805 1.09126 D3 -2.88948 -0.00040 -0.10321 -0.10484 -0.20805 -3.09753 D4 1.29931 -0.00040 -0.10321 -0.10484 -0.20805 1.09126 D5 -2.88948 -0.00040 -0.10321 -0.10484 -0.20805 -3.09753 D6 -0.79509 -0.00040 -0.10321 -0.10484 -0.20805 -1.00313 D7 -2.88948 -0.00040 -0.10321 -0.10484 -0.20805 -3.09753 D8 -0.79509 -0.00040 -0.10321 -0.10484 -0.20805 -1.00313 D9 1.29931 -0.00040 -0.10321 -0.10484 -0.20805 1.09126 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.219376 0.001800 NO RMS Displacement 0.095055 0.001200 NO Predicted change in Energy=-5.215273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.312413 -0.751979 0.000000 2 1 0 -1.682394 -0.974094 -0.923558 3 1 0 -1.682394 -1.440746 0.654136 4 5 0 0.359099 -0.751979 0.000000 5 1 0 0.659108 -1.861279 -0.382006 6 1 0 0.659108 0.133498 -0.769679 7 1 0 0.659108 -0.528156 1.151685 8 1 0 -1.682394 0.158903 0.269422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019402 0.000000 3 H 1.019402 1.645260 0.000000 4 B 1.671512 2.251664 2.251664 0.000000 5 H 2.294204 2.561837 2.594817 1.210983 0.000000 6 H 2.294204 2.594817 3.160400 1.210983 2.032098 7 H 2.294204 3.160400 2.561837 1.210983 2.032098 8 H 1.019402 1.645260 1.645260 2.251664 3.160400 6 7 8 6 H 0.000000 7 H 2.032098 0.000000 8 H 2.561837 2.594817 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731232 2 1 0 0.222115 -0.923558 1.101214 3 1 0 0.688767 0.654136 1.101214 4 5 0 0.000000 0.000000 -0.940280 5 1 0 1.109300 -0.382006 -1.240289 6 1 0 -0.885477 -0.769679 -1.240289 7 1 0 -0.223823 1.151685 -1.240289 8 1 0 -0.910882 0.269422 1.101214 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3517626 17.4422729 17.4422729 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 40.3854649106 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= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000105 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2246565339 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0105 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 -0.001463326 -0.000000001 -0.000000002 2 1 0.000683818 0.000214333 0.000356138 3 1 0.000683820 0.000201261 -0.000363689 4 5 -0.001172320 0.000000001 -0.000000003 5 1 0.000194726 0.000594117 0.000311931 6 1 0.000194729 -0.000567193 0.000358554 7 1 0.000194733 -0.000026921 -0.000670478 8 1 0.000683821 -0.000415597 0.000007549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463326 RMS 0.000536244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617545 RMS 0.000425840 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 3 4 DE= -4.89D-04 DEPred=-5.22D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8755D+00 Trust test= 9.38D-01 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.05380 0.05380 0.06647 0.06647 Eigenvalues --- 0.13675 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.22484 0.26185 0.26185 0.28109 Eigenvalues --- 0.47688 0.47688 0.49502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.21978593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14759 -0.14759 Iteration 1 RMS(Cart)= 0.01917621 RMS(Int)= 0.00020993 Iteration 2 RMS(Cart)= 0.00021455 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000965 ClnCor: largest displacement from symmetrization is 9.90D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R2 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R3 3.15870 -0.00059 0.00351 -0.00537 -0.00186 3.15684 R4 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R5 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R6 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R7 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 A1 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A2 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A3 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A4 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A5 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A6 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A7 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A8 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A9 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A10 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A11 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A12 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 D1 -1.00313 -0.00007 -0.03071 -0.01106 -0.04177 -1.04490 D2 1.09126 -0.00007 -0.03071 -0.01106 -0.04177 1.04950 D3 -3.09753 -0.00007 -0.03071 -0.01106 -0.04177 -3.13929 D4 1.09126 -0.00007 -0.03071 -0.01106 -0.04177 1.04950 D5 -3.09753 -0.00007 -0.03071 -0.01106 -0.04177 -3.13929 D6 -1.00313 -0.00007 -0.03071 -0.01106 -0.04177 -1.04490 D7 -3.09753 -0.00007 -0.03071 -0.01106 -0.04177 -3.13929 D8 -1.00313 -0.00007 -0.03071 -0.01106 -0.04177 -1.04490 D9 1.09126 -0.00007 -0.03071 -0.01106 -0.04177 1.04950 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.043944 0.001800 NO RMS Displacement 0.019175 0.001200 NO Predicted change in Energy=-2.617230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.314341 -0.751979 0.000000 2 1 0 -1.681153 -0.950840 -0.929292 3 1 0 -1.681153 -1.457339 0.636865 4 5 0 0.356188 -0.751979 0.000000 5 1 0 0.659481 -1.865383 -0.362908 6 1 0 0.659481 0.119011 -0.782783 7 1 0 0.659481 -0.509564 1.145690 8 1 0 -1.681153 0.152242 0.292427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018666 0.000000 3 H 1.018666 1.646022 0.000000 4 B 1.670528 2.248085 2.248085 0.000000 5 H 2.295069 2.575995 2.577715 1.209693 0.000000 6 H 2.295069 2.577715 3.158931 1.209693 2.028328 7 H 2.295069 3.158931 2.575995 1.209693 2.028328 8 H 1.018666 1.646022 1.646022 2.248085 3.158931 6 7 8 6 H 0.000000 7 H 2.028328 0.000000 8 H 2.575995 2.577715 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731871 2 1 0 0.198861 -0.929292 1.098683 3 1 0 0.705360 0.636865 1.098683 4 5 0 0.000000 0.000000 -0.938658 5 1 0 1.113405 -0.362908 -1.241951 6 1 0 -0.870989 -0.782783 -1.241951 7 1 0 -0.242415 1.145690 -1.241951 8 1 0 -0.904221 0.292427 1.098683 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893938 17.4608405 17.4608405 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 40.4125285185 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= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2246864403 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 -0.000087966 0.000000000 0.000000000 2 1 0.000214890 0.000016702 0.000047527 3 1 0.000214892 0.000032813 -0.000038230 4 5 -0.000710728 0.000000001 -0.000000004 5 1 0.000051337 0.000018239 0.000011588 6 1 0.000051339 -0.000019154 0.000010002 7 1 0.000051342 0.000000918 -0.000021584 8 1 0.000214894 -0.000049518 -0.000009300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710728 RMS 0.000166875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556711 RMS 0.000141410 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 4 5 DE= -2.99D-05 DEPred=-2.62D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7749D-01 Trust test= 1.14D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.05413 0.05413 0.06616 0.06616 Eigenvalues --- 0.11559 0.15400 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22659 0.26185 0.26185 0.28498 Eigenvalues --- 0.47688 0.47688 0.49074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45251072D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31073 -0.37043 0.05970 Iteration 1 RMS(Cart)= 0.00149518 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 7.88D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R2 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R3 3.15684 -0.00056 -0.00200 -0.00170 -0.00370 3.15315 R4 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R5 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R6 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R7 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 A1 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A2 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A3 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A4 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A5 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A6 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A7 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A8 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A9 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A10 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A11 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A12 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 D1 -1.04490 0.00000 -0.00056 -0.00119 -0.00174 -1.04664 D2 1.04950 0.00000 -0.00056 -0.00119 -0.00174 1.04775 D3 -3.13929 0.00000 -0.00056 -0.00119 -0.00174 -3.14104 D4 1.04950 0.00000 -0.00056 -0.00119 -0.00174 1.04775 D5 -3.13929 0.00000 -0.00056 -0.00119 -0.00174 -3.14104 D6 -1.04490 0.00000 -0.00056 -0.00119 -0.00174 -1.04664 D7 -3.13929 0.00000 -0.00056 -0.00119 -0.00174 -3.14104 D8 -1.04490 0.00000 -0.00056 -0.00119 -0.00174 -1.04664 D9 1.04950 0.00000 -0.00056 -0.00119 -0.00174 1.04775 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003776 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-1.966167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.314383 -0.751979 0.000000 2 1 0 -1.679723 -0.949931 -0.929822 3 1 0 -1.679723 -1.458252 0.636343 4 5 0 0.354190 -0.751979 0.000000 5 1 0 0.658730 -1.865278 -0.362020 6 1 0 0.658730 0.118189 -0.783135 7 1 0 0.658730 -0.508848 1.145155 8 1 0 -1.679723 0.152247 0.293479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668572 2.245117 2.245117 0.000000 5 H 2.294268 2.574610 2.575026 1.209644 0.000000 6 H 2.294268 2.575026 3.157284 1.209644 2.027678 7 H 2.294268 3.157284 2.574610 1.209644 2.027678 8 H 1.018443 1.646591 1.646591 2.245117 3.157284 6 7 8 6 H 0.000000 7 H 2.027678 0.000000 8 H 2.574610 2.575026 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.197952 -0.929822 1.096794 3 1 0 0.706273 0.636343 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.113299 -0.362020 -1.241658 6 1 0 -0.870168 -0.783135 -1.241658 7 1 0 -0.243131 1.145155 -1.241658 8 1 0 -0.904226 0.293479 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976225 17.4942280 17.4942280 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 40.4356961220 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246888976 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.000158418 0.000000000 0.000000000 2 1 0.000001853 -0.000002008 -0.000016387 3 1 0.000001855 -0.000013183 0.000009931 4 5 -0.000208860 0.000000001 -0.000000004 5 1 0.000014956 -0.000040264 -0.000011660 6 1 0.000014958 0.000030230 -0.000029039 7 1 0.000014961 0.000010036 0.000040705 8 1 0.000001857 0.000015189 0.000006454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208860 RMS 0.000056084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163984 RMS 0.000034790 Search for a local minimum. Step number 6 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 4 5 6 DE= -2.46D-06 DEPred=-1.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 2.4000D+00 2.3416D-02 Trust test= 1.25D+00 RLast= 7.81D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09674 0.15366 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21062 0.26185 0.26185 0.28852 Eigenvalues --- 0.47688 0.47688 0.50006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.28334079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29817 -0.34397 0.05162 -0.00583 Iteration 1 RMS(Cart)= 0.00034429 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.90D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R2 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R3 3.15315 -0.00016 -0.00088 -0.00034 -0.00122 3.15193 R4 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R5 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R6 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R7 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 A1 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A2 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A3 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A4 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A5 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A6 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A7 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A8 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A9 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A10 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A11 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A12 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 D1 -1.04664 0.00000 0.00018 -0.00054 -0.00036 -1.04700 D2 1.04775 0.00000 0.00018 -0.00054 -0.00036 1.04739 D3 -3.14104 0.00000 0.00018 -0.00054 -0.00036 -3.14140 D4 1.04775 0.00000 0.00018 -0.00054 -0.00036 1.04739 D5 -3.14104 0.00000 0.00018 -0.00054 -0.00036 -3.14140 D6 -1.04664 0.00000 0.00018 -0.00054 -0.00036 -1.04700 D7 -3.14104 0.00000 0.00018 -0.00054 -0.00036 -3.14140 D8 -1.04664 0.00000 0.00018 -0.00054 -0.00036 -1.04700 D9 1.04775 0.00000 0.00018 -0.00054 -0.00036 1.04739 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.119111D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0184 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6686 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2096 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2096 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0218 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0218 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8771 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0218 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5817 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5817 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8864 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8864 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8864 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9682 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0318 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.9682 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0318 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9682 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9682 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.9682 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9682 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.314383 -0.751979 0.000000 2 1 0 -1.679723 -0.949931 -0.929822 3 1 0 -1.679723 -1.458252 0.636343 4 5 0 0.354190 -0.751979 0.000000 5 1 0 0.658730 -1.865278 -0.362020 6 1 0 0.658730 0.118189 -0.783135 7 1 0 0.658730 -0.508848 1.145155 8 1 0 -1.679723 0.152247 0.293479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668572 2.245117 2.245117 0.000000 5 H 2.294268 2.574610 2.575026 1.209644 0.000000 6 H 2.294268 2.575026 3.157284 1.209644 2.027678 7 H 2.294268 3.157284 2.574610 1.209644 2.027678 8 H 1.018443 1.646591 1.646591 2.245117 3.157284 6 7 8 6 H 0.000000 7 H 2.027678 0.000000 8 H 2.574610 2.575026 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.197952 -0.929822 1.096794 3 1 0 0.706273 0.636343 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.113299 -0.362020 -1.241658 6 1 0 -0.870168 -0.783135 -1.241658 7 1 0 -0.243131 1.145155 -1.241658 8 1 0 -0.904226 0.293479 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976225 17.4942280 17.4942280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476088 0.338528 0.338528 0.182710 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001438 -0.001433 3 H 0.338528 -0.021356 0.418922 -0.017515 -0.001433 0.003397 4 B 0.182710 -0.017515 -0.017515 3.581955 0.417398 0.417398 5 H -0.027544 -0.001438 -0.001433 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001433 0.003397 0.417398 -0.020048 0.766612 7 H -0.027544 0.003397 -0.001438 0.417398 -0.020048 -0.020048 8 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001438 7 8 1 N -0.027544 0.338528 2 H 0.003397 -0.021356 3 H -0.001438 -0.021356 4 B 0.417398 -0.017515 5 H -0.020048 0.003397 6 H -0.020048 -0.001438 7 H 0.766612 -0.001433 8 H -0.001433 0.418922 Mulliken charges: 1 1 N -0.591750 2 H 0.302251 3 H 0.302251 4 B 0.035684 5 H -0.116896 6 H -0.116896 7 H -0.116896 8 H 0.302251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315004 4 B -0.315004 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9356 YYY= -1.2866 ZZZ= 18.3851 XYY= 0.9356 XXY= 1.2866 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= -0.4622 YYYX= 0.0000 YYYZ= -0.6336 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.6336 YYXZ= 0.4622 ZZXY= 0.0000 N-N= 4.043569612198D+01 E-N=-2.729595714211D+02 KE= 8.236793754562D+01 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LD241 6|07-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|N,-1.3143829692,-0.75197888 ,0.000000001|H,-1.6797225774,-0.9499311851,-0.9298218666|H,-1.67972257 77,-1.4582520857,0.6363426597|B,0.3541895208,-0.75197888,0.0000000013| H,0.6587299969,-1.8652776147,-0.362019974|H,0.658729997,0.1181889827,- 0.7831349973|H,0.6587299967,-0.5088480079,1.1451549753|H,-1.6797225777 ,0.1522466308,0.2934792097||Version=EM64W-G09RevD.01|State=1-A|HF=-83. 2246889|RMSD=1.547e-009|RMSF=5.608e-005|Dipole=-2.1885381,0.,0.|Quadru pole=-0.2643643,0.1321821,0.1321821,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]|| @ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 18:08:18 2019. 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: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.3143829692,-0.75197888,0.000000001 H,0,-1.6797225774,-0.9499311851,-0.9298218666 H,0,-1.6797225777,-1.4582520857,0.6363426597 B,0,0.3541895208,-0.75197888,0.0000000013 H,0,0.6587299969,-1.8652776147,-0.362019974 H,0,0.658729997,0.1181889827,-0.7831349973 H,0,0.6587299967,-0.5088480079,1.1451549753 H,0,-1.6797225777,0.1522466308,0.2934792097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0184 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6686 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0184 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2096 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.2096 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.2096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8771 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0218 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.8771 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0218 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 107.8771 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 111.0218 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 104.5817 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 104.5817 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 104.5817 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.8864 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 113.8864 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 113.8864 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -59.9682 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.0318 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -179.9682 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.0318 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9682 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -59.9682 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -179.9682 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -59.9682 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) 60.0318 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 -1.314383 -0.751979 0.000000 2 1 0 -1.679723 -0.949931 -0.929822 3 1 0 -1.679723 -1.458252 0.636343 4 5 0 0.354190 -0.751979 0.000000 5 1 0 0.658730 -1.865278 -0.362020 6 1 0 0.658730 0.118189 -0.783135 7 1 0 0.658730 -0.508848 1.145155 8 1 0 -1.679723 0.152247 0.293479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668572 2.245117 2.245117 0.000000 5 H 2.294268 2.574610 2.575026 1.209644 0.000000 6 H 2.294268 2.575026 3.157284 1.209644 2.027678 7 H 2.294268 3.157284 2.574610 1.209644 2.027678 8 H 1.018443 1.646591 1.646591 2.245117 3.157284 6 7 8 6 H 0.000000 7 H 2.027678 0.000000 8 H 2.574610 2.575026 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.197952 -0.929822 1.096794 3 1 0 0.706273 0.636343 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.113299 -0.362020 -1.241658 6 1 0 -0.870168 -0.783135 -1.241658 7 1 0 -0.243131 1.145155 -1.241658 8 1 0 -0.904226 0.293479 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976225 17.4942280 17.4942280 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 40.4356961220 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NH3BH3opt.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246888976 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 canonical form, NReq=2559269. 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 1.88D+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= 2.36D-01 1.54D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.41D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 5.96D-06 6.30D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.84D-09 3.64D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.59D-12 6.88D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.08D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476088 0.338528 0.338528 0.182710 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001438 -0.001433 3 H 0.338528 -0.021356 0.418922 -0.017515 -0.001433 0.003397 4 B 0.182710 -0.017515 -0.017515 3.581955 0.417398 0.417398 5 H -0.027544 -0.001438 -0.001433 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001433 0.003397 0.417398 -0.020048 0.766612 7 H -0.027544 0.003397 -0.001438 0.417398 -0.020048 -0.020048 8 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001438 7 8 1 N -0.027544 0.338528 2 H 0.003397 -0.021356 3 H -0.001438 -0.021356 4 B 0.417398 -0.017515 5 H -0.020048 0.003397 6 H -0.020048 -0.001438 7 H 0.766612 -0.001433 8 H -0.001433 0.418922 Mulliken charges: 1 1 N -0.591750 2 H 0.302251 3 H 0.302251 4 B 0.035684 5 H -0.116896 6 H -0.116896 7 H -0.116896 8 H 0.302251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315004 4 B -0.315004 APT charges: 1 1 N -0.363773 2 H 0.180652 3 H 0.180652 4 B 0.527731 5 H -0.235304 6 H -0.235303 7 H -0.235306 8 H 0.180652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178182 4 B -0.178181 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9356 YYY= -1.2866 ZZZ= 18.3851 XYY= 0.9356 XXY= 1.2866 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= -0.4622 YYYX= 0.0000 YYYZ= -0.6336 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.6336 YYXZ= 0.4622 ZZXY= 0.0000 N-N= 4.043569612198D+01 E-N=-2.729595714559D+02 KE= 8.236793757061D+01 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.948 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 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 --- -20.5401 -0.0237 -0.0094 0.0009 8.3442 8.3479 Low frequencies --- 262.3486 631.2204 637.7769 Diagonal vibrational polarizability: 2.5463321 2.5463615 5.0443075 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 A A E Frequencies -- 262.3483 631.2204 637.7769 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1451 3.5609 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 -0.01 -0.05 0.00 2 1 0.44 0.09 0.00 0.00 0.00 0.36 0.06 0.17 0.53 3 1 -0.30 0.33 0.00 0.00 0.00 0.36 0.03 0.19 -0.48 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.01 -0.03 0.00 5 1 -0.11 -0.35 0.00 0.03 -0.01 -0.29 0.04 0.15 -0.03 6 1 -0.24 0.27 0.00 -0.02 -0.02 -0.29 0.01 0.12 -0.38 7 1 0.36 0.08 0.00 -0.01 0.03 -0.29 0.05 0.11 0.41 8 1 -0.14 -0.43 0.00 0.00 0.00 0.36 0.05 0.21 -0.04 4 5 6 E E E Frequencies -- 637.7769 1068.6118 1068.6120 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2505 0.8976 0.8976 IR Inten -- 3.5608 40.4692 40.4689 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.01 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 1 0.20 -0.03 -0.25 -0.01 -0.07 -0.44 -0.12 -0.01 0.10 3 1 0.19 -0.06 -0.33 0.03 -0.10 0.30 -0.10 0.03 0.33 4 5 -0.03 0.01 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 5 1 0.11 -0.02 0.46 0.04 0.16 -0.18 0.05 0.04 0.60 6 1 0.13 -0.05 -0.26 -0.06 0.11 -0.43 0.10 -0.07 -0.46 7 1 0.15 -0.02 -0.20 0.03 0.04 0.61 0.16 0.03 -0.14 8 1 0.17 -0.04 0.58 -0.02 -0.12 0.13 -0.07 -0.02 -0.43 7 8 9 A E E Frequencies -- 1195.8321 1203.4155 1203.4156 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1750 3.4849 3.4851 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 5 0.00 0.00 0.11 -0.07 -0.03 0.00 0.03 -0.07 0.00 5 1 -0.16 0.05 -0.55 0.05 0.49 -0.22 0.26 0.52 0.18 6 1 0.13 0.12 -0.55 0.08 -0.27 0.26 -0.51 0.50 0.10 7 1 0.04 -0.17 -0.55 0.73 0.13 -0.05 -0.10 -0.16 -0.28 8 1 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 10 11 12 A E E Frequencies -- 1328.2953 1675.9978 1675.9980 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2257 1.7470 1.7470 IR Inten -- 113.6468 27.5691 27.5691 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 1 0.04 -0.21 -0.53 0.70 0.19 0.07 -0.20 0.11 0.28 3 1 0.16 0.14 -0.53 0.26 -0.46 0.21 0.44 -0.33 -0.20 4 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 8 1 -0.20 0.07 -0.53 -0.07 0.25 -0.27 -0.26 -0.67 -0.08 13 14 15 A E E Frequencies -- 2472.7027 2532.9863 2532.9870 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6809 4.2249 4.2249 IR Inten -- 67.0929 231.1475 231.1406 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 0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 4 5 0.00 0.00 0.04 -0.03 0.10 0.00 0.10 0.03 0.00 5 1 0.53 -0.17 -0.15 0.45 -0.13 -0.13 -0.59 0.20 0.17 6 1 -0.41 -0.37 -0.15 -0.24 -0.19 -0.08 -0.53 -0.49 -0.20 7 1 -0.12 0.55 -0.15 0.16 -0.76 0.21 0.03 -0.09 0.03 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A E E Frequencies -- 3464.4093 3581.5277 3581.5278 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2623 8.2537 8.2537 IR Inten -- 2.5296 27.9613 27.9615 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.05 -0.06 0.00 0.06 -0.05 0.00 2 1 -0.11 0.54 -0.18 -0.11 0.45 -0.17 -0.12 0.60 -0.23 3 1 -0.41 -0.37 -0.18 0.56 0.51 0.28 -0.06 -0.08 -0.04 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.52 -0.17 -0.18 0.28 -0.11 -0.11 -0.67 0.21 0.26 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 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 -- 24.55510 103.16209 103.16209 X 0.00000 0.99805 -0.06238 Y 0.00000 0.06238 0.99805 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52733 0.83959 0.83959 Rotational constants (GHZ): 73.49762 17.49423 17.49423 Zero-point vibrational energy 183958.4 (Joules/Mol) 43.96711 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.46 908.18 917.62 917.62 1537.49 (Kelvin) 1537.49 1720.53 1731.44 1731.44 1911.12 2411.38 2411.38 3557.66 3644.40 3644.40 4984.51 5153.01 5153.01 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.047599 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.024 57.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.604 6.062 3.124 Vibration 1 0.670 1.742 1.646 Q Log10(Q) Ln(Q) Total Bot 0.127622D-21 -21.894074 -50.412968 Total V=0 0.215776D+11 10.334004 23.794922 Vib (Bot) 0.972449D-32 -32.012133 -73.710661 Vib (Bot) 1 0.739500D+00 -0.131062 -0.301781 Vib (V=0) 0.164416D+01 0.215944 0.497230 Vib (V=0) 1 0.139267D+01 0.143848 0.331223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000158421 0.000000000 0.000000000 2 1 0.000001854 -0.000002008 -0.000016387 3 1 0.000001856 -0.000013183 0.000009930 4 5 -0.000208865 0.000000001 -0.000000004 5 1 0.000014957 -0.000040266 -0.000011660 6 1 0.000014958 0.000030231 -0.000029040 7 1 0.000014962 0.000010036 0.000040706 8 1 0.000001857 0.000015188 0.000006453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208865 RMS 0.000056085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163988 RMS 0.000034791 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 --- 0.00171 0.03559 0.03559 0.04219 0.04219 Eigenvalues --- 0.08053 0.09023 0.09023 0.10258 0.15516 Eigenvalues --- 0.15516 0.19047 0.22194 0.22194 0.23130 Eigenvalues --- 0.44965 0.44965 0.45029 Angle between quadratic step and forces= 45.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040011 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.33D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 R2 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 R3 3.15315 -0.00016 0.00000 -0.00164 -0.00164 3.15150 R4 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 R5 2.28589 0.00004 0.00000 0.00024 0.00024 2.28614 R6 2.28589 0.00004 0.00000 0.00024 0.00024 2.28614 R7 2.28589 0.00004 0.00000 0.00024 0.00024 2.28614 A1 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 A2 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A3 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 A4 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A5 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 A6 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A7 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A8 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A9 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A10 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 A11 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 A12 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 D1 -1.04664 0.00000 0.00000 -0.00054 -0.00054 -1.04718 D2 1.04775 0.00000 0.00000 -0.00054 -0.00054 1.04721 D3 -3.14104 0.00000 0.00000 -0.00054 -0.00054 -3.14158 D4 1.04775 0.00000 0.00000 -0.00054 -0.00054 1.04721 D5 -3.14104 0.00000 0.00000 -0.00054 -0.00054 -3.14158 D6 -1.04664 0.00000 0.00000 -0.00054 -0.00054 -1.04718 D7 -3.14104 0.00000 0.00000 -0.00054 -0.00054 -3.14158 D8 -1.04664 0.00000 0.00000 -0.00054 -0.00054 -1.04718 D9 1.04775 0.00000 0.00000 -0.00054 -0.00054 1.04721 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.573710D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0184 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6686 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2096 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2096 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0218 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0218 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8771 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0218 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5817 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5817 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8864 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8864 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8864 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9682 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0318 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.9682 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0318 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9682 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9682 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.9682 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9682 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|B1H6N1|LD241 6|07-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|N,-1.3143829692,-0.7519788 8,0.000000001|H,-1.6797225774,-0.9499311851,-0.9298218666|H,-1.6797225 777,-1.4582520857,0.6363426597|B,0.3541895208,-0.75197888,0.0000000013 |H,0.6587299969,-1.8652776147,-0.362019974|H,0.658729997,0.1181889827, -0.7831349973|H,0.6587299967,-0.5088480079,1.1451549753|H,-1.679722577 7,0.1522466308,0.2934792097||Version=EM64W-G09RevD.01|State=1-A|HF=-83 .2246889|RMSD=2.507e-010|RMSF=5.609e-005|ZeroPoint=0.0700661|Thermal=0 .0739136|Dipole=-2.1885382,0.,0.|DipoleDeriv=-0.6936706,-0.0000014,0.0 000014,-0.0000012,-0.198824,-0.0000308,0.0000012,0.000033,-0.1988247,0 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Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 18:08:45 2019.