Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2540. 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 30-Apr-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3B H3_opt.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 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.82628 -0.94427 0. H -1.43295 -1.90763 -0.55644 H -1.43295 0.0193 -0.55607 N -3.40628 -0.94427 0. H -3.73962 -0.47303 0.81659 H -3.73962 -0.47271 -0.81641 H -3.73962 -1.88708 -0.00018 H -1.43295 -0.94449 1.11251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,8) 1.18 estimate D2E/DX2 ! ! R5 R(4,5) 1.0 estimate D2E/DX2 ! ! R6 R(4,6) 1.0 estimate D2E/DX2 ! ! R7 R(4,7) 1.0 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) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 30.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 30.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 150.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 30.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 150.0 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 5 0 -1.826282 -0.944272 0.000000 2 1 0 -1.432949 -1.907631 -0.556444 3 1 0 -1.432949 0.019301 -0.556071 4 7 0 -3.406282 -0.944272 0.000000 5 1 0 -3.739616 -0.473026 0.816588 6 1 0 -3.739616 -0.472710 -0.816405 7 1 0 -3.739616 -1.887081 -0.000183 8 1 0 -1.432949 -0.944488 1.112515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.580000 2.265333 2.265333 0.000000 5 H 2.133010 3.043685 2.728972 1.000000 0.000000 6 H 2.133010 2.728972 2.372880 1.000000 1.632993 7 H 2.133010 2.372880 3.043685 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.265333 2.372880 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 3.043685 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 5 0 0.000000 0.000000 -0.867778 2 1 0 0.963358 -0.556444 -1.261111 3 1 0 -0.963574 -0.556071 -1.261111 4 7 0 0.000000 0.000000 0.712222 5 1 0 -0.471246 0.816588 1.045556 6 1 0 -0.471563 -0.816405 1.045556 7 1 0 0.942809 -0.000183 1.045556 8 1 0 0.000216 1.112515 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012636 18.9135391 18.9135391 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 41.7571001787 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) = -83.2169932740 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 B 3.635179 0.422666 0.422666 0.203243 -0.020747 -0.020747 2 H 0.422666 0.754370 -0.019643 -0.028822 0.003755 0.000502 3 H 0.422666 -0.019643 0.754370 -0.028822 0.000502 -0.004191 4 N 0.203243 -0.028822 -0.028822 6.393460 0.348329 0.348329 5 H -0.020747 0.003755 0.000502 0.348329 0.403538 -0.019990 6 H -0.020747 0.000502 -0.004191 0.348329 -0.019990 0.403538 7 H -0.020747 -0.004191 0.003755 0.348329 -0.019990 -0.019990 8 H 0.422666 -0.019643 -0.019643 -0.028822 -0.004191 0.003755 7 8 1 B -0.020747 0.422666 2 H -0.004191 -0.019643 3 H 0.003755 -0.019643 4 N 0.348329 -0.028822 5 H -0.019990 -0.004191 6 H -0.019990 0.003755 7 H 0.403538 0.000502 8 H 0.000502 0.754370 Mulliken charges: 1 1 B -0.044180 2 H -0.108993 3 H -0.108993 4 N -0.555222 5 H 0.308794 6 H 0.308794 7 H 0.308794 8 H -0.108993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371160 4 N 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= 1.1172 YYY= -0.4922 ZZZ= 17.6992 XYY= -1.1172 XXY= 0.4922 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= 1.1713 YYYX= 0.0000 YYYZ= 0.4177 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -0.4177 YYXZ= -1.1713 ZZXY= 0.0000 N-N= 4.175710017869D+01 E-N=-2.757196229386D+02 KE= 8.261187469092D+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 5 0.026910324 -0.000000004 -0.000000005 2 1 -0.000888911 -0.013654806 -0.008953467 3 1 -0.000888919 0.014581331 -0.007348664 4 7 0.001627553 0.000000004 0.000000009 5 1 -0.008623704 0.007631943 0.011044253 6 1 -0.008623713 0.005748636 -0.012131588 7 1 -0.008623708 -0.013380576 0.001087333 8 1 -0.000888922 -0.000926527 0.016302130 ------------------------------------------------------------------- Cartesian Forces: Max 0.026910324 RMS 0.009774138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024243571 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=-8.75803610D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539170 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 2.89D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R2 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R3 2.98577 0.02424 0.00000 0.09280 0.09280 3.07856 R4 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R5 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R6 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R7 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 A1 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A2 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A3 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A4 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A5 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A6 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A7 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A8 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A9 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A10 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A11 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A12 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 D1 2.61799 0.00065 0.00000 0.05853 0.05853 2.67652 D2 -1.57080 0.00065 0.00000 0.05853 0.05853 -1.51227 D3 0.52360 0.00065 0.00000 0.05853 0.05853 0.58213 D4 -1.57080 0.00065 0.00000 0.05853 0.05853 -1.51227 D5 0.52360 0.00065 0.00000 0.05853 0.05853 0.58213 D6 2.61799 0.00065 0.00000 0.05853 0.05853 2.67652 D7 0.52360 0.00065 0.00000 0.05853 0.05853 0.58213 D8 2.61799 0.00065 0.00000 0.05853 0.05853 2.67652 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 5 0 -1.777772 -0.944272 0.000000 2 1 0 -1.423281 -1.931406 -0.602279 3 1 0 -1.423281 0.070883 -0.553743 4 7 0 -3.406877 -0.944272 0.000000 5 1 0 -3.765256 -0.440479 0.807340 6 1 0 -3.765256 -0.496992 -0.839968 7 1 0 -3.765256 -1.895346 0.032627 8 1 0 -1.423281 -0.972295 1.156022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209477 0.000000 3 H 1.209477 2.002876 0.000000 4 N 1.629105 2.296045 2.296045 0.000000 5 H 2.203565 3.113636 2.756607 1.016878 0.000000 6 H 2.203565 2.756607 2.426778 1.016878 1.648277 7 H 2.203565 2.426778 3.113636 1.016878 1.648277 8 H 1.209477 2.002876 2.002876 2.296045 2.426778 6 7 8 6 H 0.000000 7 H 1.648277 0.000000 8 H 3.113636 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 5 0 0.000000 0.000000 -0.905707 2 1 0 0.987133 -0.602279 -1.260197 3 1 0 -1.015155 -0.553743 -1.260197 4 7 0 0.000000 0.000000 0.723399 5 1 0 -0.503793 0.807340 1.081778 6 1 0 -0.447281 -0.839968 1.081778 7 1 0 0.951074 0.032627 1.081778 8 1 0 0.028022 1.156022 -1.260197 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5288914 17.9949701 17.9949701 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 40.7979356713 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\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3BH3_opt.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) = -83.2224693680 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 5 0.016816152 0.000000001 -0.000000004 2 1 -0.002620965 -0.000814450 -0.001451919 3 1 -0.002620964 0.001664626 0.000020624 4 7 -0.004542774 -0.000000002 0.000000014 5 1 -0.001470155 0.001060186 -0.000172734 6 1 -0.001470156 -0.000679684 -0.000831783 7 1 -0.001470159 -0.000380502 0.001004517 8 1 -0.002620980 -0.000850176 0.001431285 ------------------------------------------------------------------- Cartesian Forces: Max 0.016816152 RMS 0.003776506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953244 RMS 0.002456652 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=-1.99268269D-03 EMin= 2.27368556D-03 Quartic linear search produced a step of 0.40645. Iteration 1 RMS(Cart)= 0.09247283 RMS(Int)= 0.00965011 Iteration 2 RMS(Cart)= 0.00833509 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 3.53D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R2 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R3 3.07856 0.00895 0.03772 0.01861 0.05633 3.13489 R4 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R5 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R6 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R7 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 A1 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A2 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A3 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A4 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A5 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A6 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A7 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A8 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A9 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A10 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A11 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A12 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 D1 2.67652 0.00059 0.02379 0.18917 0.21296 2.88948 D2 -1.51227 0.00059 0.02379 0.18917 0.21296 -1.29931 D3 0.58213 0.00059 0.02379 0.18917 0.21296 0.79508 D4 -1.51227 0.00059 0.02379 0.18917 0.21296 -1.29931 D5 0.58213 0.00059 0.02379 0.18917 0.21296 0.79508 D6 2.67652 0.00059 0.02379 0.18917 0.21296 2.88948 D7 0.58213 0.00059 0.02379 0.18917 0.21296 0.79508 D8 2.67652 0.00059 0.02379 0.18917 0.21296 2.88948 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 0.227899 0.001800 NO RMS Displacement 0.098432 0.001200 NO Predicted change in Energy=-1.339321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.743257 -0.944272 0.000000 2 1 0 -1.429289 -1.889454 -0.693650 3 1 0 -1.429289 0.129036 -0.471726 4 7 0 -3.402169 -0.944272 0.000000 5 1 0 -3.772322 -0.342741 0.735431 6 1 0 -3.772322 -0.608137 -0.888657 7 1 0 -3.772322 -1.881940 0.153227 8 1 0 -1.429289 -1.072400 1.165376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213710 0.000000 3 H 1.213710 2.030653 0.000000 4 N 1.658912 2.294945 2.294945 0.000000 5 H 2.240492 3.150301 2.677611 1.019663 0.000000 6 H 2.240492 2.677611 2.491397 1.019663 1.645630 7 H 2.240492 2.491397 3.150301 1.019663 1.645630 8 H 1.213710 2.030653 2.030653 2.294945 2.491397 6 7 8 6 H 0.000000 7 H 1.645630 0.000000 8 H 3.150301 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 5 0 0.000000 0.000000 -0.930982 2 1 0 0.945181 -0.693650 -1.244950 3 1 0 -1.073309 -0.471726 -1.244950 4 7 0 0.000000 0.000000 0.727930 5 1 0 -0.601532 0.735431 1.098083 6 1 0 -0.336136 -0.888657 1.098083 7 1 0 0.937668 0.153227 1.098083 8 1 0 0.128128 1.165376 -1.244950 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4017705 17.5916841 17.5916841 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 40.4686761700 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\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3BH3_opt.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) = -83.2241673888 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 5 0.004184775 -0.000000005 0.000000006 2 1 -0.000720760 0.001517916 0.000442400 3 1 -0.000720764 -0.001142089 0.001093355 4 7 -0.003897223 0.000000007 -0.000000002 5 1 0.000624910 0.000078137 -0.000959523 6 1 0.000624914 -0.000870042 0.000412096 7 1 0.000624908 0.000791902 0.000547426 8 1 -0.000720761 -0.000375826 -0.001535759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184775 RMS 0.001380074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022490 RMS 0.000783582 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=-3.98915869D-04 EMin= 1.51520389D-03 Quartic linear search produced a step of 0.48463. Iteration 1 RMS(Cart)= 0.09142632 RMS(Int)= 0.00688749 Iteration 2 RMS(Cart)= 0.00631195 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 1.89D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R2 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R3 3.13489 0.00202 0.02730 -0.00349 0.02381 3.15870 R4 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R5 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R6 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R7 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 A1 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A2 1.83246 -0.00043 -0.01735 0.00648 -0.01131 1.82114 A3 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A4 1.83246 -0.00043 -0.01735 0.00648 -0.01131 1.82114 A5 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A6 1.83246 -0.00043 -0.01735 0.00649 -0.01131 1.82114 A7 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A8 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A9 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A10 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A11 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A12 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 D1 2.88948 0.00040 0.10321 0.10484 0.20805 3.09753 D2 -1.29931 0.00040 0.10321 0.10484 0.20805 -1.09126 D3 0.79508 0.00040 0.10321 0.10484 0.20805 1.00313 D4 -1.29931 0.00040 0.10321 0.10484 0.20805 -1.09126 D5 0.79508 0.00040 0.10321 0.10484 0.20805 1.00313 D6 2.88948 0.00040 0.10321 0.10484 0.20805 3.09753 D7 0.79508 0.00040 0.10321 0.10484 0.20805 1.00313 D8 2.88948 0.00040 0.10321 0.10484 0.20805 3.09753 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 0.219381 0.001800 NO RMS Displacement 0.095055 0.001200 NO Predicted change in Energy=-5.215276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.731787 -0.944272 0.000000 2 1 0 -1.431778 -1.829662 -0.769779 3 1 0 -1.431778 0.165071 -0.381881 4 7 0 -3.403299 -0.944272 0.000000 5 1 0 -3.773280 -0.255580 0.654214 6 1 0 -3.773280 -0.722053 -0.923532 7 1 0 -3.773280 -1.855185 0.269318 8 1 0 -1.431778 -1.168226 1.151660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210983 0.000000 3 H 1.210983 2.032098 0.000000 4 N 1.671512 2.294204 2.294204 0.000000 5 H 2.251664 3.160400 2.594817 1.019402 0.000000 6 H 2.251664 2.594817 2.561837 1.019402 1.645260 7 H 2.251664 2.561837 3.160400 1.019402 1.645260 8 H 1.210983 2.032098 2.032098 2.294204 2.561837 6 7 8 6 H 0.000000 7 H 1.645260 0.000000 8 H 3.160400 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 5 0 0.000000 0.000000 -0.940280 2 1 0 0.885390 -0.769779 -1.240289 3 1 0 -1.109343 -0.381881 -1.240289 4 7 0 0.000000 0.000000 0.731232 5 1 0 -0.688693 0.654214 1.101214 6 1 0 -0.222220 -0.923532 1.101214 7 1 0 0.910913 0.269318 1.101214 8 1 0 0.223953 1.151660 -1.240289 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3517613 17.4422723 17.4422723 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 40.3854641594 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\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3BH3_opt.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) = -83.2246565337 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 5 -0.001172298 -0.000000001 -0.000000003 2 1 0.000194717 0.000567162 0.000358626 3 1 0.000194714 -0.000594163 0.000311868 4 7 -0.001463338 0.000000001 -0.000000002 5 1 0.000683828 -0.000201228 -0.000363721 6 1 0.000683826 -0.000214378 0.000356125 7 1 0.000683829 0.000415608 0.000007594 8 1 0.000194721 0.000026998 -0.000670487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463338 RMS 0.000536247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617560 RMS 0.000425843 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=-1.21979618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14759 -0.14759 Iteration 1 RMS(Cart)= 0.01917636 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 8.22D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R2 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R3 3.15870 -0.00059 0.00351 -0.00537 -0.00186 3.15684 R4 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R5 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R6 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R7 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 A1 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A2 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A3 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A4 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A5 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A6 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A7 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A8 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A9 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A10 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A11 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A12 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 D1 3.09753 0.00007 0.03071 0.01106 0.04177 3.13929 D2 -1.09126 0.00007 0.03071 0.01106 0.04177 -1.04950 D3 1.00313 0.00007 0.03071 0.01106 0.04177 1.04490 D4 -1.09126 0.00007 0.03071 0.01106 0.04177 -1.04950 D5 1.00313 0.00007 0.03071 0.01106 0.04177 1.04490 D6 3.09753 0.00007 0.03071 0.01106 0.04177 3.13929 D7 1.00313 0.00007 0.03071 0.01106 0.04177 1.04490 D8 3.09753 0.00007 0.03071 0.01106 0.04177 3.13929 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 0.043943 0.001800 NO RMS Displacement 0.019175 0.001200 NO Predicted change in Energy=-2.617252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.734698 -0.944272 0.000000 2 1 0 -1.431405 -1.815173 -0.782882 3 1 0 -1.431405 0.169173 -0.362781 4 7 0 -3.405227 -0.944272 0.000000 5 1 0 -3.772039 -0.238985 0.636945 6 1 0 -3.772039 -0.745306 -0.929270 7 1 0 -3.772039 -1.848527 0.292325 8 1 0 -1.431405 -1.186818 1.145663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209694 0.000000 3 H 1.209694 2.028328 0.000000 4 N 1.670528 2.295069 2.295069 0.000000 5 H 2.248085 3.158931 2.577715 1.018666 0.000000 6 H 2.248085 2.577715 2.575995 1.018666 1.646022 7 H 2.248085 2.575995 3.158931 1.018666 1.646022 8 H 1.209694 2.028328 2.028328 2.295069 2.575995 6 7 8 6 H 0.000000 7 H 1.646022 0.000000 8 H 3.158931 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 5 0 0.000000 0.000000 -0.938658 2 1 0 0.870901 -0.782882 -1.241951 3 1 0 -1.113446 -0.362781 -1.241951 4 7 0 0.000000 0.000000 0.731871 5 1 0 -0.705288 0.636945 1.098683 6 1 0 -0.198966 -0.929270 1.098683 7 1 0 0.904254 0.292325 1.098683 8 1 0 0.242545 1.145663 -1.241951 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893926 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 40.4125285736 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\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3BH3_opt.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) = -83.2246864404 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 5 -0.000710714 -0.000000001 -0.000000004 2 1 0.000051333 0.000019164 0.000010014 3 1 0.000051332 -0.000018254 0.000011591 4 7 -0.000087950 0.000000000 0.000000000 5 1 0.000214887 -0.000032798 -0.000038223 6 1 0.000214885 -0.000016703 0.000047510 7 1 0.000214889 0.000049504 -0.000009290 8 1 0.000051337 -0.000000912 -0.000021598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710714 RMS 0.000166870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556712 RMS 0.000141409 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=-1.45249611D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31073 -0.37043 0.05970 Iteration 1 RMS(Cart)= 0.00149514 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 5.52D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R2 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R3 3.15684 -0.00056 -0.00200 -0.00170 -0.00370 3.15315 R4 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R5 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R6 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R7 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 A1 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A2 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A3 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A4 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A5 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A6 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A7 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A8 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A9 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A10 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A11 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A12 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 D1 3.13929 0.00000 0.00056 0.00119 0.00174 3.14104 D2 -1.04950 0.00000 0.00056 0.00119 0.00174 -1.04775 D3 1.04490 0.00000 0.00056 0.00119 0.00174 1.04664 D4 -1.04950 0.00000 0.00056 0.00119 0.00174 -1.04775 D5 1.04490 0.00000 0.00056 0.00119 0.00174 1.04664 D6 3.13929 0.00000 0.00056 0.00119 0.00174 3.14104 D7 1.04490 0.00000 0.00056 0.00119 0.00174 1.04664 D8 3.13929 0.00000 0.00056 0.00119 0.00174 3.14104 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=-1.966149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.736697 -0.944272 0.000000 2 1 0 -1.432156 -1.814352 -0.783234 3 1 0 -1.432156 0.169067 -0.361894 4 7 0 -3.405269 -0.944272 0.000000 5 1 0 -3.770609 -0.238071 0.636423 6 1 0 -3.770609 -0.746215 -0.929799 7 1 0 -3.770609 -1.848531 0.293377 8 1 0 -1.432156 -1.187533 1.145127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668572 2.294268 2.294268 0.000000 5 H 2.245117 3.157284 2.575026 1.018443 0.000000 6 H 2.245117 2.575026 2.574610 1.018443 1.646591 7 H 2.245117 2.574610 3.157284 1.018443 1.646591 8 H 1.209644 2.027678 2.027678 2.294268 2.574610 6 7 8 6 H 0.000000 7 H 1.646591 0.000000 8 H 3.157284 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 5 0 0.000000 0.000000 -0.937118 2 1 0 0.870079 -0.783234 -1.241658 3 1 0 -1.113340 -0.361894 -1.241658 4 7 0 0.000000 0.000000 0.731455 5 1 0 -0.706201 0.636423 1.096794 6 1 0 -0.198058 -0.929799 1.096794 7 1 0 0.904259 0.293377 1.096794 8 1 0 0.243261 1.145127 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976229 17.4942282 17.4942282 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 40.4356963740 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\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246888977 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 5 -0.000208852 -0.000000001 -0.000000004 2 1 0.000014955 -0.000030224 -0.000029040 3 1 0.000014954 0.000040263 -0.000011654 4 7 0.000158431 0.000000000 0.000000000 5 1 0.000001851 0.000013191 0.000009940 6 1 0.000001849 0.000002013 -0.000016399 7 1 0.000001853 -0.000015201 0.000006455 8 1 0.000014959 -0.000010040 0.000040701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208852 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 0.000163983 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= 7.80D-03 DXNew= 2.4000D+00 2.3414D-02 Trust test= 1.25D+00 RLast= 7.80D-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=-8.28304207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29817 -0.34397 0.05163 -0.00583 Iteration 1 RMS(Cart)= 0.00034431 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.17D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R2 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R3 3.15315 -0.00016 -0.00088 -0.00034 -0.00122 3.15193 R4 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R5 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R6 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R7 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 A1 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A2 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A3 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A4 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A5 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A6 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A7 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A8 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A9 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A10 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A11 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A12 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 D1 3.14104 0.00000 -0.00018 0.00054 0.00036 3.14140 D2 -1.04775 0.00000 -0.00018 0.00054 0.00036 -1.04739 D3 1.04664 0.00000 -0.00018 0.00054 0.00036 1.04700 D4 -1.04775 0.00000 -0.00018 0.00054 0.00036 -1.04739 D5 1.04664 0.00000 -0.00018 0.00054 0.00036 1.04700 D6 3.14104 0.00000 -0.00018 0.00054 0.00036 3.14140 D7 1.04664 0.00000 -0.00018 0.00054 0.00036 1.04700 D8 3.14104 0.00000 -0.00018 0.00054 0.00036 3.14140 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=-1.119054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2096 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6686 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.2096 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0184 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0184 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8864 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5817 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5817 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8864 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5817 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0218 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0218 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0218 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8771 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8771 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.8771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9682 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.0318 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 59.9682 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.0318 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 59.9682 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 179.9682 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 59.9682 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 179.9682 -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 5 0 -1.736697 -0.944272 0.000000 2 1 0 -1.432156 -1.814352 -0.783234 3 1 0 -1.432156 0.169067 -0.361894 4 7 0 -3.405269 -0.944272 0.000000 5 1 0 -3.770609 -0.238071 0.636423 6 1 0 -3.770609 -0.746215 -0.929799 7 1 0 -3.770609 -1.848531 0.293377 8 1 0 -1.432156 -1.187533 1.145127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668572 2.294268 2.294268 0.000000 5 H 2.245117 3.157284 2.575026 1.018443 0.000000 6 H 2.245117 2.575026 2.574610 1.018443 1.646591 7 H 2.245117 2.574610 3.157284 1.018443 1.646591 8 H 1.209644 2.027678 2.027678 2.294268 2.574610 6 7 8 6 H 0.000000 7 H 1.646591 0.000000 8 H 3.157284 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 5 0 0.000000 0.000000 -0.937118 2 1 0 0.870079 -0.783234 -1.241658 3 1 0 -1.113340 -0.361894 -1.241658 4 7 0 0.000000 0.000000 0.731455 5 1 0 -0.706201 0.636423 1.096794 6 1 0 -0.198058 -0.929799 1.096794 7 1 0 0.904259 0.293377 1.096794 8 1 0 0.243261 1.145127 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976229 17.4942282 17.4942282 ********************************************************************** 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 B 3.581955 0.417398 0.417398 0.182710 -0.017515 -0.017515 2 H 0.417398 0.766612 -0.020048 -0.027544 0.003397 -0.001433 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001433 -0.001438 4 N 0.182710 -0.027544 -0.027544 6.476088 0.338528 0.338528 5 H -0.017515 0.003397 -0.001433 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001433 -0.001438 0.338528 -0.021356 0.418922 7 H -0.017515 -0.001438 0.003397 0.338528 -0.021356 -0.021356 8 H 0.417398 -0.020048 -0.020048 -0.027544 -0.001438 0.003397 7 8 1 B -0.017515 0.417398 2 H -0.001438 -0.020048 3 H 0.003397 -0.020048 4 N 0.338528 -0.027544 5 H -0.021356 -0.001438 6 H -0.021356 0.003397 7 H 0.418922 -0.001433 8 H -0.001433 0.766612 Mulliken charges: 1 1 B 0.035684 2 H -0.116896 3 H -0.116896 4 N -0.591750 5 H 0.302251 6 H 0.302251 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315004 4 N 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= 0.9361 YYY= -1.2862 ZZZ= 18.3851 XYY= -0.9361 XXY= 1.2862 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= 0.4624 YYYX= 0.0000 YYYZ= -0.6334 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.6334 YYXZ= -0.4624 ZZXY= 0.0000 N-N= 4.043569637403D+01 E-N=-2.729595719118D+02 KE= 8.236793759421D+01 1|1| IMPERIAL COLLEGE-SKCH-135-048|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|OOP17 |30-Apr-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||NH3BH3 Optimisation||0,1|B,-1.7366965118,-0.9442724297,0.| H,-1.4321560067,-1.8143515188,-0.7832336332|H,-1.4321560084,0.16906733 86,-0.3618937781|N,-3.4052689849,-0.9442724312,0.|H,-3.7706085831,-0.2 380714637,0.6364228071|H,-3.7706085827,-0.7462145969,-0.9297993818|H,- 3.7706085818,-1.8485312339,0.2933765748|H,-1.4321560073,-1.1875331082, 1.1451274113||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=1 .547e-009|RMSF=5.608e-005|Dipole=-2.1885382,0.,0.|Quadrupole=-0.264364 3,0.1321821,0.1321821,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 30 18:16:58 2019.