Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH2BH2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; --------------------------- Ammonia borane optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.02071 0.5414 0. H -1.35404 0.06993 -0.81646 H -1.35404 0.07006 0.81653 B 0.55929 0.5414 0. H 1.14929 -0.48051 0.00008 H 1.14929 1.56331 -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(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,6) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.020705 0.541401 0.000000 2 1 0 -1.354038 0.069931 -0.816459 3 1 0 -1.354038 0.070062 0.816535 4 5 0 0.559295 0.541401 0.000000 5 1 0 1.149295 -0.480509 0.000082 6 1 0 1.149295 1.563311 -0.000082 --------------------------------------------------------------------- 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 2.398583 2.690056 2.690056 1.180000 0.000000 6 H 2.398583 3.027099 3.027099 1.180000 2.043820 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.715421 -0.121889 -0.000005 2 1 0 1.088666 0.318660 -0.816464 3 1 0 1.088654 0.318529 0.816530 4 5 0 -0.858539 0.016136 -0.000005 5 1 0 -1.357012 1.085680 0.000077 6 1 0 -1.535555 -0.950326 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5306905 21.7173042 20.7151733 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5109261644 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.61D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9889898850 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29792 -6.78754 -0.83369 -0.50155 -0.47123 Alpha occ. eigenvalues -- -0.38234 -0.35622 -0.22947 Alpha virt. eigenvalues -- -0.05358 0.08698 0.16692 0.17798 0.20962 Alpha virt. eigenvalues -- 0.24110 0.41442 0.42650 0.45396 0.51103 Alpha virt. eigenvalues -- 0.72966 0.74134 0.87308 0.88484 0.90873 Alpha virt. eigenvalues -- 0.91155 0.93139 1.15839 1.20325 1.25458 Alpha virt. eigenvalues -- 1.51613 1.54564 1.60930 1.69997 1.78507 Alpha virt. eigenvalues -- 1.99391 2.20452 2.26248 2.32341 2.35352 Alpha virt. eigenvalues -- 2.42090 2.45653 2.58212 2.68321 2.72310 Alpha virt. eigenvalues -- 2.95504 3.12152 3.27228 3.31774 3.45335 Alpha virt. eigenvalues -- 3.51378 4.01506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.658942 0.336752 0.336752 0.418709 -0.045308 -0.036836 2 H 0.336752 0.470531 -0.024589 -0.027782 -0.001563 0.003187 3 H 0.336752 -0.024589 0.470531 -0.027782 -0.001563 0.003187 4 B 0.418709 -0.027782 -0.027782 3.584286 0.363946 0.386180 5 H -0.045308 -0.001563 -0.001563 0.363946 0.809421 -0.059652 6 H -0.036836 0.003187 0.003187 0.386180 -0.059652 0.759014 Mulliken charges: 1 1 N -0.669012 2 H 0.243465 3 H 0.243465 4 B 0.302443 5 H -0.065282 6 H -0.055079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182082 4 B 0.182082 Electronic spatial extent (au): = 93.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2000 Y= 1.3591 Z= 0.0001 Tot= 1.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3780 YY= -15.8389 ZZ= -11.0463 XY= 1.9354 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6236 YY= -2.0845 ZZ= 2.7081 XY= 1.9354 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4178 YYY= 0.8125 ZZZ= 0.0002 XYY= 2.2308 XXY= 1.8185 XXZ= 0.0002 XZZ= 2.7669 YZZ= 0.7761 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9177 YYYY= -30.4437 ZZZZ= -14.3031 XXXY= 3.4350 XXXZ= -0.0001 YYYX= 2.0637 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= -0.0007 XXYY= -21.4858 XXZZ= -14.7202 YYZZ= -7.5930 XXYZ= -0.0005 YYXZ= -0.0001 ZZXY= 1.1390 N-N= 3.051092616436D+01 E-N=-2.511796495881D+02 KE= 8.115694177633D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061562341 0.030486973 -0.000002443 2 1 -0.006844095 -0.013228414 -0.009477167 3 1 -0.006844092 -0.013226887 0.009479287 4 5 -0.056070620 -0.002836786 0.000000228 5 1 0.006402270 -0.008095008 0.000000650 6 1 0.001794196 0.006900123 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.061562341 RMS 0.021924094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047874165 RMS 0.014344892 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.25250 R4 0.00000 0.00000 0.00000 0.26185 R5 0.00000 0.00000 0.00000 0.00000 0.26185 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25250 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.17393935D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05982609 RMS(Int)= 0.00148868 Iteration 2 RMS(Cart)= 0.00136997 RMS(Int)= 0.00067593 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00067593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01626 0.00000 0.03327 0.03327 1.92299 R2 1.88973 0.01626 0.00000 0.03327 0.03327 1.92299 R3 2.98577 -0.04787 0.00000 -0.18118 -0.18118 2.80459 R4 2.22988 0.01021 0.00000 0.03732 0.03732 2.26720 R5 2.22988 0.00687 0.00000 0.02512 0.02512 2.25500 A1 1.91063 -0.00583 0.00000 -0.07380 -0.07561 1.83503 A2 1.91063 -0.00006 0.00000 -0.02026 -0.02104 1.88959 A3 1.91063 -0.00006 0.00000 -0.02026 -0.02104 1.88959 A4 2.09440 0.00363 0.00000 0.02117 0.02117 2.11556 A5 2.09440 -0.00393 0.00000 -0.02289 -0.02289 2.07150 A6 2.09440 0.00030 0.00000 0.00173 0.00173 2.09612 D1 -1.04720 0.00360 0.00000 0.05760 0.05683 -0.99037 D2 2.09439 0.00360 0.00000 0.05760 0.05683 2.15123 D3 1.04720 -0.00360 0.00000 -0.05760 -0.05683 0.99037 D4 -2.09439 -0.00360 0.00000 -0.05760 -0.05683 -2.15123 Item Value Threshold Converged? Maximum Force 0.047874 0.000015 NO RMS Force 0.014345 0.000010 NO Maximum Displacement 0.095575 0.000060 NO RMS Displacement 0.059913 0.000040 NO Predicted change in Energy=-6.180828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.974827 0.580716 -0.000003 2 1 0 -1.308452 0.059851 -0.808035 3 1 0 -1.308452 0.059981 0.808112 4 5 0 0.508718 0.539240 0.000000 5 1 0 1.101531 -0.503821 0.000084 6 1 0 1.110583 1.569633 -0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017605 0.000000 3 H 1.017605 1.616146 0.000000 4 B 1.484125 2.045688 2.045688 0.000000 5 H 2.342538 2.603613 2.603613 1.199752 0.000000 6 H 2.308006 2.963774 2.963774 1.193294 2.073473 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.673495 -0.136424 -0.000007 2 1 0 1.046324 0.357139 -0.808038 3 1 0 1.046314 0.357010 0.808108 4 5 0 -0.802424 0.019426 -0.000003 5 1 0 -1.312968 1.105128 0.000080 6 1 0 -1.482017 -0.961442 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1130905 24.1280959 22.7054124 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3017846790 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.42D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000727 Ang= -0.08 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9962579188 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012376164 0.009671772 -0.000000777 2 1 -0.003095590 -0.004752713 -0.000721582 3 1 -0.003095590 -0.004752595 0.000722345 4 5 -0.012487159 -0.000082905 0.000000007 5 1 0.003420205 -0.000968439 0.000000077 6 1 0.002881969 0.000884880 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487159 RMS 0.005216194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177931 RMS 0.002969790 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-6.18D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1974D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46985 R2 -0.00703 0.46985 R3 0.01210 0.01210 0.24552 R4 -0.00415 -0.00415 0.00683 0.25940 R5 -0.00345 -0.00345 0.00683 -0.00206 0.26021 A1 0.01509 0.01509 -0.04237 0.00927 0.00633 A2 0.00260 0.00260 -0.00636 0.00158 0.00116 A3 0.00260 0.00260 -0.00636 0.00158 0.00116 A4 -0.00305 -0.00305 0.00785 -0.00186 -0.00132 A5 -0.00130 -0.00130 0.00717 -0.00088 -0.00032 A6 0.00435 0.00435 -0.01502 0.00273 0.00164 D1 0.00241 0.00241 -0.00832 0.00152 0.00091 D2 0.00241 0.00241 -0.00832 0.00152 0.00091 D3 -0.00241 -0.00241 0.00832 -0.00152 -0.00091 D4 -0.00241 -0.00241 0.00832 -0.00152 -0.00091 A1 A2 A3 A4 A5 A1 0.14714 A2 -0.00336 0.15929 A3 -0.00336 -0.00071 0.15929 A4 0.00344 0.00077 0.00077 0.15917 A5 -0.00308 -0.00019 -0.00019 0.00037 0.16152 A6 -0.00036 -0.00058 -0.00058 0.00046 -0.00189 D1 -0.00022 -0.00033 -0.00033 0.00026 -0.00104 D2 -0.00022 -0.00033 -0.00033 0.00026 -0.00104 D3 0.00022 0.00033 0.00033 -0.00026 0.00104 D4 0.00022 0.00033 0.00033 -0.00026 0.00104 A6 D1 D2 D3 D4 A6 0.16143 D1 0.00079 0.00273 D2 0.00079 0.00043 0.00273 D3 -0.00079 -0.00043 -0.00043 0.00273 D4 -0.00079 -0.00043 -0.00043 0.00043 0.00273 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05328 0.15362 0.16000 Eigenvalues --- 0.16000 0.16128 0.24571 0.26178 0.26377 Eigenvalues --- 0.46469 0.47688 RFO step: Lambda=-3.84433667D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17922. Iteration 1 RMS(Cart)= 0.01358832 RMS(Int)= 0.00028678 Iteration 2 RMS(Cart)= 0.00025461 RMS(Int)= 0.00013030 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92299 0.00402 0.00596 0.00441 0.01037 1.93337 R2 1.92299 0.00402 0.00596 0.00441 0.01037 1.93337 R3 2.80459 -0.00618 -0.03247 0.00447 -0.02800 2.77659 R4 2.26720 0.00253 0.00669 0.00458 0.01127 2.27847 R5 2.25500 0.00222 0.00450 0.00539 0.00989 2.26489 A1 1.83503 -0.00412 -0.01355 -0.03350 -0.04740 1.78763 A2 1.88959 0.00167 -0.00377 0.00797 0.00405 1.89364 A3 1.88959 0.00167 -0.00377 0.00797 0.00405 1.89364 A4 2.11556 0.00224 0.00379 0.01208 0.01588 2.13144 A5 2.07150 0.00118 -0.00410 0.01340 0.00930 2.08080 A6 2.09612 -0.00342 0.00031 -0.02549 -0.02518 2.07095 D1 -0.99037 0.00157 0.01019 0.01554 0.02557 -0.96479 D2 2.15123 0.00157 0.01019 0.01554 0.02557 2.17680 D3 0.99037 -0.00157 -0.01019 -0.01554 -0.02557 0.96479 D4 -2.15123 -0.00157 -0.01019 -0.01554 -0.02557 -2.17680 Item Value Threshold Converged? Maximum Force 0.006178 0.000015 NO RMS Force 0.002970 0.000010 NO Maximum Displacement 0.023231 0.000060 NO RMS Displacement 0.013696 0.000040 NO Predicted change in Energy=-4.631845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.969237 0.593009 -0.000004 2 1 0 -1.312784 0.051889 -0.797427 3 1 0 -1.312784 0.052017 0.797506 4 5 0 0.499189 0.542104 0.000000 5 1 0 1.104541 -0.500630 0.000084 6 1 0 1.120175 1.567210 -0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023093 0.000000 3 H 1.023093 1.594933 0.000000 4 B 1.469308 2.039472 2.039472 0.000000 5 H 2.344482 2.604756 2.604757 1.205713 0.000000 6 H 2.305365 2.975105 2.975104 1.198527 2.067899 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.667239 -0.142259 -0.000007 2 1 0 1.051018 0.371112 -0.797430 3 1 0 1.051009 0.370984 0.797502 4 5 0 -0.793039 0.020386 -0.000003 5 1 0 -1.317179 1.106213 0.000080 6 1 0 -1.490328 -0.954425 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3230110 24.4289763 22.9068980 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3799141753 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000917 Ang= -0.11 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9967273068 A.U. after 10 cycles NFock= 10 Conv=0.64D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000185756 0.002539123 -0.000000206 2 1 -0.000362535 -0.001049398 -0.000096608 3 1 -0.000362540 -0.001049368 0.000096783 4 5 -0.000887744 -0.000420705 0.000000022 5 1 0.001030496 0.000238160 -0.000000022 6 1 0.000768078 -0.000257811 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539123 RMS 0.000806424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364478 RMS 0.000650986 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.69D-04 DEPred=-4.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 8.4853D-01 2.5265D-01 Trust test= 1.01D+00 RLast= 8.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46481 R2 -0.01207 0.46481 R3 0.00491 0.00491 0.29467 R4 -0.00583 -0.00583 -0.00090 0.25931 R5 -0.00468 -0.00468 -0.00037 -0.00199 0.26038 A1 0.02757 0.02757 -0.04901 0.01564 0.01166 A2 0.00568 0.00568 -0.01866 0.00406 0.00334 A3 0.00568 0.00568 -0.01866 0.00406 0.00334 A4 -0.00813 -0.00813 0.01084 -0.00447 -0.00351 A5 -0.00482 -0.00482 0.01092 -0.00286 -0.00203 A6 0.01295 0.01295 -0.02176 0.00733 0.00554 D1 0.00570 0.00570 -0.01890 0.00397 0.00307 D2 0.00570 0.00570 -0.01890 0.00397 0.00307 D3 -0.00570 -0.00570 0.01890 -0.00397 -0.00307 D4 -0.00570 -0.00570 0.01890 -0.00397 -0.00307 A1 A2 A3 A4 A5 A1 0.12626 A2 -0.00399 0.16182 A3 -0.00399 0.00182 0.16182 A4 0.01180 0.00098 0.00098 0.15582 A5 0.00209 -0.00063 -0.00063 -0.00168 0.16030 A6 -0.01389 -0.00035 -0.00035 0.00586 0.00138 D1 -0.00203 0.00182 0.00182 0.00093 -0.00106 D2 -0.00203 0.00182 0.00182 0.00093 -0.00106 D3 0.00203 -0.00182 -0.00182 -0.00093 0.00106 D4 0.00203 -0.00182 -0.00182 -0.00093 0.00106 A6 D1 D2 D3 D4 A6 0.15276 D1 0.00013 0.00445 D2 0.00013 0.00215 0.00445 D3 -0.00013 -0.00215 -0.00215 0.00445 D4 -0.00013 -0.00215 -0.00215 0.00215 0.00445 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05262 0.13788 0.16000 Eigenvalues --- 0.16060 0.16281 0.25846 0.26191 0.29954 Eigenvalues --- 0.45556 0.47688 RFO step: Lambda=-3.35624975D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18117. Iteration 1 RMS(Cart)= 0.00553851 RMS(Int)= 0.00003513 Iteration 2 RMS(Cart)= 0.00003034 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93337 0.00075 0.00188 0.00071 0.00258 1.93595 R2 1.93337 0.00075 0.00188 0.00071 0.00258 1.93595 R3 2.77659 0.00093 -0.00507 0.00673 0.00166 2.77825 R4 2.27847 0.00031 0.00204 0.00009 0.00213 2.28060 R5 2.26489 0.00018 0.00179 -0.00041 0.00138 2.26627 A1 1.78763 -0.00069 -0.00859 -0.00489 -0.01353 1.77410 A2 1.89364 -0.00011 0.00073 -0.00412 -0.00341 1.89024 A3 1.89364 -0.00011 0.00073 -0.00412 -0.00341 1.89024 A4 2.13144 0.00094 0.00288 0.00464 0.00751 2.13895 A5 2.08080 0.00043 0.00168 0.00162 0.00330 2.08410 A6 2.07095 -0.00136 -0.00456 -0.00625 -0.01082 2.06013 D1 -0.96479 0.00045 0.00463 0.00483 0.00944 -0.95535 D2 2.17680 0.00045 0.00463 0.00483 0.00944 2.18624 D3 0.96479 -0.00045 -0.00463 -0.00482 -0.00944 0.95536 D4 -2.17680 -0.00045 -0.00463 -0.00482 -0.00943 -2.18623 Item Value Threshold Converged? Maximum Force 0.001364 0.000015 NO RMS Force 0.000651 0.000010 NO Maximum Displacement 0.009600 0.000060 NO RMS Displacement 0.005546 0.000040 NO Predicted change in Energy=-2.864860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.971931 0.598089 -0.000005 2 1 0 -1.314525 0.048991 -0.794134 3 1 0 -1.314524 0.049122 0.794214 4 5 0 0.497214 0.542832 -0.000001 5 1 0 1.107895 -0.498097 0.000082 6 1 0 1.124973 1.564662 -0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024461 0.000000 3 H 1.024461 1.588348 0.000000 4 B 1.470184 2.038853 2.038853 0.000000 5 H 2.351021 2.607336 2.607337 1.206840 0.000000 6 H 2.308955 2.979754 2.979751 1.199258 2.062830 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.668445 -0.144193 -0.000008 2 1 0 1.050991 0.377859 -0.794137 3 1 0 1.050981 0.377728 0.794212 4 5 0 -0.792502 0.020352 -0.000004 5 1 0 -1.323944 1.103880 0.000080 6 1 0 -1.494636 -0.951876 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4649526 24.3884900 22.8539497 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3542794505 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000303 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -81.9967587765 A.U. after 9 cycles NFock= 9 Conv=0.36D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000394137 0.000418412 -0.000000233 2 1 0.000151464 -0.000120113 -0.000159877 3 1 0.000151468 -0.000119936 0.000159978 4 5 0.000041435 -0.000225328 0.000000366 5 1 0.000016128 0.000219352 -0.000000215 6 1 0.000033643 -0.000172386 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418412 RMS 0.000180736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342078 RMS 0.000168585 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.15D-05 DEPred=-2.86D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3214D-02 Trust test= 1.10D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46253 R2 -0.01435 0.46253 R3 0.00487 0.00487 0.27235 R4 -0.00366 -0.00366 0.00214 0.26299 R5 -0.00328 -0.00328 0.00182 0.00050 0.26212 A1 0.03535 0.03535 -0.03674 0.01473 0.01107 A2 0.01386 0.01386 -0.01131 0.00969 0.00742 A3 0.01386 0.01386 -0.01131 0.00969 0.00742 A4 -0.00980 -0.00980 0.00735 -0.00127 -0.00132 A5 -0.00616 -0.00616 0.00646 -0.00163 -0.00109 A6 0.01596 0.01596 -0.01381 0.00289 0.00241 D1 0.00793 0.00793 -0.01207 0.00684 0.00523 D2 0.00793 0.00793 -0.01207 0.00684 0.00523 D3 -0.00793 -0.00793 0.01207 -0.00685 -0.00523 D4 -0.00793 -0.00793 0.01207 -0.00684 -0.00523 A1 A2 A3 A4 A5 A1 0.10392 A2 -0.01705 0.16426 A3 -0.01705 0.00426 0.16426 A4 0.02083 0.01095 0.01095 0.15433 A5 0.00806 0.00442 0.00442 -0.00335 0.15892 A6 -0.02889 -0.01536 -0.01536 0.00902 0.00443 D1 -0.00587 0.00610 0.00610 0.00495 0.00144 D2 -0.00587 0.00610 0.00610 0.00496 0.00144 D3 0.00587 -0.00610 -0.00610 -0.00496 -0.00144 D4 0.00587 -0.00610 -0.00610 -0.00496 -0.00144 A6 D1 D2 D3 D4 A6 0.14655 D1 -0.00640 0.00678 D2 -0.00640 0.00448 0.00679 D3 0.00640 -0.00449 -0.00449 0.00679 D4 0.00640 -0.00448 -0.00449 0.00449 0.00678 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04623 0.13675 0.16000 Eigenvalues --- 0.16066 0.17361 0.26187 0.26303 0.27529 Eigenvalues --- 0.45163 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.10341455D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12169 -0.12169 Iteration 1 RMS(Cart)= 0.00154381 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93595 0.00014 0.00031 0.00020 0.00052 1.93647 R2 1.93595 0.00014 0.00031 0.00020 0.00052 1.93647 R3 2.77825 0.00010 0.00020 -0.00003 0.00017 2.77842 R4 2.28060 -0.00018 0.00026 -0.00083 -0.00057 2.28002 R5 2.26627 -0.00013 0.00017 -0.00057 -0.00040 2.26587 A1 1.77410 0.00016 -0.00165 0.00072 -0.00094 1.77316 A2 1.89024 -0.00034 -0.00041 -0.00251 -0.00293 1.88731 A3 1.89024 -0.00034 -0.00041 -0.00251 -0.00293 1.88731 A4 2.13895 0.00010 0.00091 0.00021 0.00112 2.14007 A5 2.08410 0.00008 0.00040 0.00037 0.00077 2.08488 A6 2.06013 -0.00018 -0.00132 -0.00058 -0.00189 2.05824 D1 -0.95535 0.00007 0.00115 0.00085 0.00199 -0.95336 D2 2.18624 0.00007 0.00115 0.00074 0.00188 2.18813 D3 0.95536 -0.00007 -0.00115 -0.00066 -0.00181 0.95355 D4 -2.18623 -0.00007 -0.00115 -0.00077 -0.00191 -2.18815 Item Value Threshold Converged? Maximum Force 0.000342 0.000015 NO RMS Force 0.000169 0.000010 NO Maximum Displacement 0.002613 0.000060 NO RMS Displacement 0.001545 0.000040 NO Predicted change in Energy=-1.609734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.972980 0.599472 -0.000008 2 1 0 -1.313320 0.048324 -0.794041 3 1 0 -1.313351 0.048491 0.794127 4 5 0 0.496212 0.543039 0.000026 5 1 0 1.107075 -0.497430 0.000052 6 1 0 1.125464 1.563702 -0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024735 0.000000 3 H 1.024735 1.588167 0.000000 4 B 1.470276 2.037079 2.037079 0.000000 5 H 2.351558 2.605138 2.605196 1.206536 0.000000 6 H 2.309374 2.978995 2.979001 1.199045 2.061213 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.668864 -0.144685 -0.000016 2 1 0 1.049042 0.379776 -0.794049 3 1 0 1.049060 0.379607 0.794119 4 5 0 -0.792129 0.020275 0.000018 5 1 0 -1.324350 1.103081 0.000044 6 1 0 -1.495159 -0.951043 -0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4405711 24.3934919 22.8569711 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3547759573 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 -0.000120 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -81.9967607119 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000224375 0.000059758 0.000002423 2 1 0.000054674 -0.000018522 -0.000054828 3 1 0.000052807 -0.000016517 0.000055833 4 5 0.000181598 -0.000027749 -0.000009698 5 1 -0.000053003 0.000021748 0.000002162 6 1 -0.000011701 -0.000018717 0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224375 RMS 0.000076038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117740 RMS 0.000057947 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.94D-06 DEPred=-1.61D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-03 DXNew= 8.4853D-01 1.8722D-02 Trust test= 1.20D+00 RLast= 6.24D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46012 R2 -0.01677 0.46009 R3 -0.00052 -0.00052 0.27353 R4 -0.00244 -0.00243 0.01055 0.25921 R5 -0.00304 -0.00303 0.00781 -0.00195 0.26065 A1 0.03265 0.03264 -0.01960 0.01111 0.00812 A2 0.01719 0.01722 0.01449 -0.00087 0.00052 A3 0.01702 0.01704 0.01451 -0.00073 0.00064 A4 -0.00816 -0.00818 0.00487 -0.00288 -0.00337 A5 -0.00796 -0.00797 0.00405 -0.00015 -0.00026 A6 0.01612 0.01615 -0.00893 0.00302 0.00363 D1 0.00632 0.00631 -0.00221 0.00364 0.00257 D2 0.00604 0.00603 -0.00216 0.00388 0.00277 D3 -0.00613 -0.00612 0.00216 -0.00380 -0.00271 D4 -0.00642 -0.00641 0.00221 -0.00357 -0.00251 A1 A2 A3 A4 A5 A1 0.10525 A2 -0.01914 0.14116 A3 -0.01921 -0.01856 0.14173 A4 0.02401 0.01055 0.01029 0.16184 A5 0.01048 0.01015 0.01005 -0.00241 0.15807 A6 -0.03449 -0.02070 -0.02034 0.00058 0.00435 D1 -0.00567 0.00345 0.00334 0.00837 0.00315 D2 -0.00580 0.00390 0.00380 0.00794 0.00300 D3 0.00576 -0.00375 -0.00365 -0.00807 -0.00305 D4 0.00564 -0.00330 -0.00318 -0.00850 -0.00321 A6 D1 D2 D3 D4 A6 0.15507 D1 -0.01152 0.00682 D2 -0.01094 0.00434 0.00647 D3 0.01112 -0.00439 -0.00423 0.00658 D4 0.01171 -0.00458 -0.00439 0.00445 0.00693 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04350 0.13493 0.15198 Eigenvalues --- 0.16000 0.16341 0.25467 0.26204 0.28475 Eigenvalues --- 0.44718 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.33487096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33603 -0.37238 0.03634 Iteration 1 RMS(Cart)= 0.00095502 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93647 0.00003 0.00008 0.00005 0.00013 1.93660 R2 1.93647 0.00003 0.00008 0.00005 0.00013 1.93660 R3 2.77842 0.00012 0.00000 0.00061 0.00061 2.77903 R4 2.28002 -0.00005 -0.00027 0.00002 -0.00025 2.27978 R5 2.26587 -0.00002 -0.00019 0.00006 -0.00012 2.26574 A1 1.77316 0.00007 0.00018 -0.00002 0.00015 1.77332 A2 1.88731 -0.00011 -0.00086 -0.00030 -0.00116 1.88615 A3 1.88731 -0.00010 -0.00086 -0.00027 -0.00113 1.88618 A4 2.14007 -0.00005 0.00010 -0.00044 -0.00034 2.13973 A5 2.08488 0.00003 0.00014 0.00012 0.00026 2.08514 A6 2.05824 0.00003 -0.00024 0.00032 0.00008 2.05831 D1 -0.95336 0.00001 0.00033 -0.00108 -0.00075 -0.95412 D2 2.18813 0.00001 0.00029 0.00248 0.00277 2.19090 D3 0.95355 -0.00001 -0.00026 -0.00136 -0.00163 0.95192 D4 -2.18815 -0.00001 -0.00030 0.00219 0.00189 -2.18625 Item Value Threshold Converged? Maximum Force 0.000118 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.001871 0.000060 NO RMS Displacement 0.000955 0.000040 NO Predicted change in Energy=-1.992587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.973443 0.599829 -0.000257 2 1 0 -1.313169 0.047813 -0.794039 3 1 0 -1.312408 0.048510 0.794335 4 5 0 0.496065 0.543232 -0.000964 5 1 0 1.106401 -0.497394 0.000300 6 1 0 1.125655 1.563609 0.000701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024805 0.000000 3 H 1.024805 1.588375 0.000000 4 B 1.470599 2.036599 2.036621 0.000000 5 H 2.351521 2.604331 2.603678 1.206405 0.000000 6 H 2.309781 2.979448 2.978176 1.198980 2.061093 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.669109 -0.144852 -0.000038 2 1 0 1.048659 0.380882 -0.793618 3 1 0 1.047967 0.379548 0.794756 4 5 0 -0.792193 0.020238 -0.000564 5 1 0 -1.323919 1.103141 0.001214 6 1 0 -1.495502 -0.950797 0.000730 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3979670 24.3900819 22.8533227 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3523938879 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000041 -0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -81.9967605763 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000018731 0.000014340 -0.000126262 2 1 -0.000017910 -0.000017615 0.000003308 3 1 0.000020669 0.000002120 0.000009100 4 5 0.000017215 0.000011619 0.000327982 5 1 -0.000019767 -0.000016823 -0.000120056 6 1 -0.000018939 0.000006359 -0.000094071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327982 RMS 0.000091285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119182 RMS 0.000057030 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.36D-07 DEPred=-1.99D-07 R=-6.80D-01 Trust test=-6.80D-01 RLast= 4.22D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45806 R2 -0.01843 0.45903 R3 -0.01140 -0.01020 0.27008 R4 0.00391 0.00333 0.01232 0.25842 R5 0.00162 0.00137 0.00817 -0.00213 0.26095 A1 0.02616 0.02687 -0.01198 0.00825 0.00553 A2 0.02572 0.02418 0.02869 -0.00918 -0.00516 A3 0.02752 0.02693 0.03434 -0.01179 -0.00619 A4 -0.00950 -0.00923 0.01140 -0.00647 -0.00547 A5 -0.01083 -0.01035 0.00100 0.00125 0.00087 A6 0.02039 0.01964 -0.01232 0.00518 0.00457 D1 0.00074 -0.00057 -0.01030 0.00818 0.00458 D2 0.00654 0.00806 0.00757 -0.00040 0.00100 D3 -0.00732 -0.00913 -0.00984 0.00164 -0.00039 D4 -0.00152 -0.00050 0.00804 -0.00694 -0.00396 A1 A2 A3 A4 A5 A1 0.11233 A2 -0.01730 0.12093 A3 -0.01396 -0.04628 0.11125 A4 0.02750 0.00392 0.00517 0.15817 A5 0.01008 0.01378 0.01607 -0.00212 0.15696 A6 -0.03756 -0.01781 -0.02137 0.00394 0.00519 D1 -0.01122 0.01623 0.00954 0.00430 -0.00152 D2 -0.00062 -0.00678 0.00081 0.00827 0.00569 D3 -0.00072 0.00979 0.00074 -0.00878 -0.00660 D4 0.00987 -0.01322 -0.00799 -0.00481 0.00062 A6 D1 D2 D3 D4 A6 0.15084 D1 -0.00273 0.01425 D2 -0.01398 -0.00804 0.01728 D3 0.01539 0.01001 -0.01741 0.02259 D4 0.00415 -0.00998 0.00561 -0.00713 0.01076 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00457 0.05037 0.10378 0.14406 Eigenvalues --- 0.16273 0.16549 0.25879 0.26219 0.28582 Eigenvalues --- 0.44842 0.47700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.46537934D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12830 1.31775 -0.48962 0.04357 Iteration 1 RMS(Cart)= 0.00076523 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93660 0.00001 0.00000 0.00006 0.00007 1.93667 R2 1.93660 0.00000 0.00000 0.00006 0.00007 1.93667 R3 2.77903 -0.00002 -0.00053 0.00070 0.00018 2.77920 R4 2.27978 0.00000 -0.00013 0.00005 -0.00009 2.27969 R5 2.26574 0.00000 -0.00013 0.00009 -0.00005 2.26570 A1 1.77332 0.00000 0.00004 -0.00005 -0.00002 1.77330 A2 1.88615 0.00003 -0.00015 -0.00030 -0.00045 1.88570 A3 1.88618 -0.00004 -0.00018 -0.00029 -0.00046 1.88572 A4 2.13973 -0.00002 0.00047 -0.00053 -0.00006 2.13967 A5 2.08514 -0.00001 -0.00003 0.00014 0.00011 2.08525 A6 2.05831 0.00003 -0.00044 0.00040 -0.00004 2.05827 D1 -0.95412 0.00012 0.00113 0.00141 0.00254 -0.95157 D2 2.19090 -0.00009 -0.00199 0.00077 -0.00121 2.18968 D3 0.95192 0.00011 0.00102 0.00108 0.00210 0.95402 D4 -2.18625 -0.00010 -0.00209 0.00044 -0.00165 -2.18791 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.001890 0.000060 NO RMS Displacement 0.000765 0.000040 NO Predicted change in Energy=-5.543120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.973619 0.599997 -0.000191 2 1 0 -1.312466 0.047495 -0.794057 3 1 0 -1.312685 0.048619 0.794362 4 5 0 0.495979 0.543302 0.000036 5 1 0 1.106158 -0.497364 -0.000397 6 1 0 1.125734 1.563550 0.000322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024841 0.000000 3 H 1.024840 1.588419 0.000000 4 B 1.470691 2.036389 2.036402 0.000000 5 H 2.351525 2.603172 2.603947 1.206360 0.000000 6 H 2.309917 2.978972 2.978490 1.198956 2.061007 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.669195 -0.144926 -0.000248 2 1 0 1.047988 0.381839 -0.793554 3 1 0 1.048043 0.379069 0.794863 4 5 0 -0.792194 0.020224 0.000075 5 1 0 -1.323794 1.103140 0.000728 6 1 0 -1.495628 -0.950691 -0.000673 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3832902 24.3894769 22.8524602 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3517345992 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000043 -0.000004 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -81.9967609460 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091439 -0.000017358 -0.000013416 2 1 -0.000008464 -0.000021548 0.000029650 3 1 -0.000025128 0.000024435 -0.000005295 4 5 -0.000021301 0.000029975 -0.000028010 5 1 -0.000013053 -0.000033604 -0.000015514 6 1 -0.000023493 0.000018101 0.000032585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091439 RMS 0.000030851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058378 RMS 0.000028955 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.70D-07 DEPred=-5.54D-07 R= 6.67D-01 Trust test= 6.67D-01 RLast= 3.95D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45716 R2 -0.01983 0.45717 R3 -0.00443 -0.00418 0.28145 R4 -0.00118 -0.00138 0.00229 0.26472 R5 -0.00106 -0.00114 0.00551 0.00040 0.26200 A1 0.03436 0.03470 0.00229 0.00041 0.00215 A2 0.02091 0.01985 0.01250 -0.00123 -0.00170 A3 0.01748 0.01790 0.00402 0.00340 0.00033 A4 -0.01461 -0.01483 -0.00072 -0.00812 -0.00662 A5 -0.01043 -0.01039 0.00522 -0.00350 -0.00105 A6 0.02490 0.02509 -0.00466 0.01160 0.00766 D1 0.00295 0.00120 -0.00673 0.00430 0.00268 D2 -0.00031 0.00146 -0.00863 0.00455 0.00289 D3 -0.00292 -0.00458 -0.00311 0.00234 0.00006 D4 -0.00618 -0.00433 -0.00502 0.00259 0.00028 A1 A2 A3 A4 A5 A1 0.12371 A2 -0.02847 0.12820 A3 -0.03441 -0.02933 0.14615 A4 0.03260 -0.00018 0.00131 0.13961 A5 0.01664 0.00764 0.00489 -0.00882 0.15756 A6 -0.04914 -0.00745 -0.00617 0.02896 0.01115 D1 -0.00602 0.01092 -0.00050 0.00255 -0.00017 D2 -0.00538 -0.00049 0.01366 0.00065 -0.00129 D3 -0.00404 0.01119 0.00128 0.00277 -0.00219 D4 -0.00341 -0.00022 0.01544 0.00087 -0.00332 A6 D1 D2 D3 D4 A6 0.12026 D1 -0.00248 0.01725 D2 0.00056 -0.01300 0.01914 D3 -0.00046 0.01260 -0.01344 0.01649 D4 0.00258 -0.01535 0.01640 -0.01185 0.02220 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00159 0.01529 0.05752 0.09547 0.15420 Eigenvalues --- 0.16381 0.17652 0.26136 0.26652 0.28447 Eigenvalues --- 0.44513 0.47701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.09841727D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.22908 0.05934 1.14564 -0.49788 0.06381 Iteration 1 RMS(Cart)= 0.00090284 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93667 -0.00001 -0.00009 0.00007 -0.00001 1.93666 R2 1.93667 -0.00001 -0.00008 0.00007 -0.00001 1.93666 R3 2.77920 -0.00006 -0.00060 0.00071 0.00011 2.77932 R4 2.27969 0.00002 -0.00014 0.00006 -0.00008 2.27960 R5 2.26570 0.00000 -0.00014 0.00009 -0.00005 2.26565 A1 1.77330 -0.00002 0.00036 -0.00008 0.00028 1.77358 A2 1.88570 0.00001 0.00012 -0.00036 -0.00024 1.88546 A3 1.88572 0.00005 0.00011 -0.00031 -0.00020 1.88551 A4 2.13967 -0.00002 0.00030 -0.00057 -0.00027 2.13939 A5 2.08525 -0.00002 -0.00015 0.00013 -0.00002 2.08523 A6 2.05827 0.00004 -0.00015 0.00044 0.00029 2.05856 D1 -0.95157 0.00001 -0.00116 0.00304 0.00188 -0.94969 D2 2.18968 0.00003 -0.00082 0.00269 0.00187 2.19155 D3 0.95402 0.00002 -0.00064 0.00264 0.00199 0.95602 D4 -2.18791 0.00003 -0.00030 0.00229 0.00198 -2.18592 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.001745 0.000060 NO RMS Displacement 0.000903 0.000040 NO Predicted change in Energy=-1.489749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.973672 0.599996 -0.000556 2 1 0 -1.312157 0.046572 -0.793926 3 1 0 -1.312628 0.049518 0.794660 4 5 0 0.495988 0.543345 -0.000064 5 1 0 1.105892 -0.497430 -0.001194 6 1 0 1.125678 1.563599 0.001156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024835 0.000000 3 H 1.024834 1.588588 0.000000 4 B 1.470752 2.036268 2.036307 0.000000 5 H 2.351368 2.602176 2.604184 1.206315 0.000000 6 H 2.309936 2.979357 2.977823 1.198928 2.061125 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.669227 -0.144935 -0.000685 2 1 0 1.047810 0.384357 -0.792399 3 1 0 1.047845 0.376559 0.796170 4 5 0 -0.792223 0.020216 0.000109 5 1 0 -1.323510 1.103234 0.002195 6 1 0 -1.495620 -0.950690 -0.001716 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3662578 24.3897175 22.8526735 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3516460693 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001045 0.000001 0.000008 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -81.9967612631 A.U. after 8 cycles NFock= 8 Conv=0.71D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000150832 0.000009930 -0.000057983 2 1 -0.000018976 -0.000076714 0.000066870 3 1 -0.000057992 0.000052196 0.000001871 4 5 -0.000081394 0.000031960 -0.000021372 5 1 0.000016766 -0.000036220 -0.000062615 6 1 -0.000009236 0.000018849 0.000073229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150832 RMS 0.000058897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105100 RMS 0.000051703 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.17D-07 DEPred=-1.49D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.91D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44268 R2 -0.03386 0.44348 R3 0.02108 0.02269 0.20714 R4 -0.00322 -0.00379 0.02827 0.25732 R5 -0.00627 -0.00651 0.02377 -0.00432 0.25851 A1 0.03215 0.03279 -0.03102 0.00868 0.00740 A2 0.02996 0.02823 0.01416 -0.00401 -0.00121 A3 0.03202 0.03149 0.02711 -0.00898 -0.00336 A4 -0.00014 -0.00017 -0.00405 -0.00392 -0.00395 A5 -0.01049 -0.01003 -0.00005 0.00095 0.00065 A6 0.01101 0.01059 0.00327 0.00318 0.00349 D1 0.00024 -0.00027 -0.01044 0.00643 0.00280 D2 0.00570 0.00716 0.01670 -0.00350 -0.00139 D3 -0.00589 -0.00671 -0.01348 0.00197 0.00066 D4 -0.00043 0.00072 0.01366 -0.00796 -0.00353 A1 A2 A3 A4 A5 A1 0.11933 A2 -0.02404 0.11982 A3 -0.01808 -0.04584 0.10168 A4 0.02187 -0.00477 -0.00472 0.14816 A5 0.00801 0.01108 0.01499 -0.00376 0.15679 A6 -0.03005 -0.00642 -0.01030 0.01546 0.00696 D1 -0.00971 0.01654 0.00402 0.00591 -0.00151 D2 0.00163 -0.00786 -0.00958 0.00566 0.00639 D3 0.00056 0.01407 -0.00118 -0.00543 -0.00525 D4 0.01190 -0.01032 -0.01478 -0.00568 0.00265 A6 D1 D2 D3 D4 A6 0.13772 D1 -0.00442 0.00484 D2 -0.01191 -0.01088 0.00825 D3 0.01056 -0.00004 -0.01881 0.00928 D4 0.00307 -0.01346 -0.00199 -0.01179 0.00198 ITU= 0 0 -1 1 1 1 1 0 Eigenvalues --- -0.02419 0.00030 0.03864 0.10015 0.12834 Eigenvalues --- 0.15882 0.16257 0.20417 0.26237 0.27489 Eigenvalues --- 0.42220 0.47696 Use linear search instead of GDIIS. RFO step: Lambda=-2.41947037D-02 EMin=-2.41937650D-02 I= 1 Eig= -2.42D-02 Dot1= 9.04D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.96D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09811852 RMS(Int)= 0.05292781 Iteration 2 RMS(Cart)= 0.04647695 RMS(Int)= 0.00178094 Iteration 3 RMS(Cart)= 0.00147865 RMS(Int)= 0.00063444 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00063444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93666 0.00000 0.00000 -0.00570 -0.00570 1.93095 R2 1.93666 -0.00001 0.00000 -0.00642 -0.00642 1.93024 R3 2.77932 -0.00007 0.00000 -0.02840 -0.02840 2.75092 R4 2.27960 0.00004 0.00000 0.01203 0.01203 2.29163 R5 2.26565 0.00001 0.00000 0.00630 0.00630 2.27195 A1 1.77358 -0.00005 0.00000 -0.00725 -0.00870 1.76488 A2 1.88546 0.00001 0.00000 0.01793 0.01724 1.90270 A3 1.88551 0.00011 0.00000 0.07756 0.07693 1.96244 A4 2.13939 0.00001 0.00000 0.00377 0.00304 2.14243 A5 2.08523 -0.00002 0.00000 -0.01436 -0.01509 2.07014 A6 2.05856 0.00002 0.00000 0.01061 0.00988 2.06844 D1 -0.94969 0.00006 0.00000 0.24018 0.23960 -0.71009 D2 2.19155 0.00008 0.00000 0.31240 0.31177 2.50333 D3 0.95602 0.00006 0.00000 0.27560 0.27622 1.23224 D4 -2.18592 0.00007 0.00000 0.34781 0.34839 -1.83753 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.291307 0.000060 NO RMS Displacement 0.140878 0.000040 NO Predicted change in Energy=-4.444463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.951955 0.581772 -0.046644 2 1 0 -1.300332 -0.082760 -0.740287 3 1 0 -1.359273 0.203671 0.810365 4 5 0 0.503074 0.537959 -0.036699 5 1 0 1.128861 -0.497328 -0.121351 6 1 0 1.108726 1.562285 0.134691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021817 0.000000 3 H 1.021437 1.577986 0.000000 4 B 1.455723 2.032881 2.073067 0.000000 5 H 2.345172 2.540852 2.747782 1.212680 0.000000 6 H 2.289257 3.045542 2.897135 1.202262 2.075565 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.657904 -0.124306 -0.057494 2 1 0 1.056013 0.682445 -0.542026 3 1 0 1.092663 -0.035789 0.862551 4 5 0 -0.789566 0.021091 -0.004389 5 1 0 -1.334678 1.080679 0.220818 6 1 0 -1.471498 -0.962643 -0.116943 --------------------------------------------------------------------- Rotational constants (GHZ): 129.4999496 24.7681810 22.9546854 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.4803273310 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.38D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989150 -0.146885 -0.002366 -0.000789 Ang= -16.90 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0004078581 A.U. after 13 cycles NFock= 13 Conv=0.43D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005257563 -0.006089572 -0.008988976 2 1 0.001359480 -0.004612526 0.000723238 3 1 0.000867653 0.009614831 0.004302186 4 5 0.004197711 -0.000364441 0.009904052 5 1 -0.001352715 0.003678930 -0.009284714 6 1 0.000185433 -0.002227221 0.003344215 ------------------------------------------------------------------- Cartesian Forces: Max 0.009904052 RMS 0.005346196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010741890 RMS 0.004120511 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44208 R2 -0.03377 0.44347 R3 0.02017 0.02282 0.20582 R4 -0.00227 -0.00393 0.02969 0.25583 R5 -0.00588 -0.00657 0.02435 -0.00494 0.25825 A1 0.03108 0.03294 -0.03264 0.01036 0.00809 A2 0.03076 0.02811 0.01534 -0.00527 -0.00173 A3 0.03188 0.03150 0.02676 -0.00871 -0.00324 A4 -0.00005 -0.00018 -0.00393 -0.00406 -0.00401 A5 -0.01094 -0.00996 -0.00071 0.00165 0.00094 A6 0.01127 0.01055 0.00364 0.00278 0.00333 D1 -0.00205 0.00001 -0.01432 0.01019 0.00439 D2 0.00507 0.00719 0.01518 -0.00229 -0.00086 D3 -0.00907 -0.00631 -0.01876 0.00716 0.00284 D4 -0.00196 0.00087 0.01073 -0.00532 -0.00241 A1 A2 A3 A4 A5 A1 0.11745 A2 -0.02261 0.11877 A3 -0.01829 -0.04556 0.10208 A4 0.02204 -0.00489 -0.00465 0.14815 A5 0.00722 0.01167 0.01485 -0.00370 0.15646 A6 -0.02960 -0.00674 -0.01018 0.01543 0.00714 D1 -0.01364 0.01989 0.00485 0.00641 -0.00333 D2 0.00064 -0.00662 -0.00801 0.00595 0.00576 D3 -0.00495 0.01865 -0.00037 -0.00477 -0.00776 D4 0.00934 -0.00785 -0.01324 -0.00523 0.00134 A6 D1 D2 D3 D4 A6 0.13762 D1 -0.00327 0.00035 D2 -0.01140 -0.00799 0.01430 D3 0.01212 -0.00735 -0.01615 -0.00209 D4 0.00398 -0.01339 0.00384 -0.01319 0.00634 ITU= 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02919 0.00031 0.03359 0.09971 0.12806 Eigenvalues --- 0.15882 0.16287 0.20442 0.26221 0.27452 Eigenvalues --- 0.42099 0.47661 RFO step: Lambda=-3.55072808D-02 EMin=-2.91906189D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09702560 RMS(Int)= 0.07436891 Iteration 2 RMS(Cart)= 0.05875063 RMS(Int)= 0.00510109 Iteration 3 RMS(Cart)= 0.00337793 RMS(Int)= 0.00331981 Iteration 4 RMS(Cart)= 0.00001242 RMS(Int)= 0.00331978 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00331978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93095 0.00205 0.00000 0.01129 0.01129 1.94224 R2 1.93024 -0.00030 0.00000 0.00015 0.00015 1.93039 R3 2.75092 0.00302 0.00000 0.06909 0.06909 2.82001 R4 2.29163 -0.00319 0.00000 -0.04029 -0.04029 2.25134 R5 2.27195 -0.00133 0.00000 -0.02043 -0.02043 2.25152 A1 1.76488 0.00357 0.00000 0.07783 0.07782 1.84270 A2 1.90270 -0.00272 0.00000 -0.08509 -0.08510 1.81760 A3 1.96244 0.00054 0.00000 -0.00854 -0.00855 1.95389 A4 2.14243 -0.00031 0.00000 -0.00881 -0.01618 2.12625 A5 2.07014 0.00150 0.00000 0.03163 0.02425 2.09440 A6 2.06844 -0.00085 0.00000 -0.00884 -0.01630 2.05214 D1 -0.71009 0.00773 0.00000 0.38035 0.37985 -0.33024 D2 2.50333 0.00211 0.00000 0.14936 0.14984 2.65317 D3 1.23224 0.01074 0.00000 0.42047 0.41999 1.65223 D4 -1.83753 0.00512 0.00000 0.18948 0.18998 -1.64755 Item Value Threshold Converged? Maximum Force 0.010742 0.000015 NO RMS Force 0.004121 0.000010 NO Maximum Displacement 0.296549 0.000060 NO RMS Displacement 0.146825 0.000040 NO Predicted change in Energy=-1.540221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.981962 0.568697 -0.074158 2 1 0 -1.221100 -0.214234 -0.695595 3 1 0 -1.421553 0.351756 0.822053 4 5 0 0.507317 0.525542 0.010087 5 1 0 1.124824 -0.451633 -0.278278 6 1 0 1.121575 1.525471 0.215967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027790 0.000000 3 H 1.021517 1.632109 0.000000 4 B 1.492285 2.008154 2.100007 0.000000 5 H 2.349742 2.394551 2.887940 1.191360 0.000000 6 H 2.329047 3.057065 2.865737 1.191452 2.037947 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.679276 -0.092936 -0.097442 2 1 0 0.976552 0.870449 -0.297111 3 1 0 1.126339 -0.340235 0.787134 4 5 0 -0.804010 0.003256 0.034937 5 1 0 -1.350257 1.041579 0.241913 6 1 0 -1.487517 -0.937517 -0.224529 --------------------------------------------------------------------- Rotational constants (GHZ): 129.7234142 24.2288275 22.0944488 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1735126875 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.44D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995254 -0.097076 -0.003550 -0.005709 Ang= -11.17 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0081444794 A.U. after 13 cycles NFock= 13 Conv=0.84D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.031963454 -0.020778952 -0.005338798 2 1 -0.005695151 0.000951657 0.009545146 3 1 -0.003711825 0.011604184 -0.001735844 4 5 -0.022373548 0.010612505 -0.007911106 5 1 0.000310972 -0.003478616 -0.006715584 6 1 -0.000493902 0.001089221 0.012156185 ------------------------------------------------------------------- Cartesian Forces: Max 0.031963454 RMS 0.012110864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022888399 RMS 0.008838034 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.74D-03 DEPred=-1.54D-02 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 4.2426D-01 1.8989D+00 Trust test= 5.02D-01 RLast= 6.33D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45358 R2 -0.03053 0.44444 R3 0.06077 0.03463 0.35174 R4 -0.01471 -0.00745 -0.01437 0.26930 R5 -0.01233 -0.00842 0.00134 0.00206 0.26189 A1 0.04292 0.03613 0.00809 -0.00239 0.00154 A2 0.00946 0.02169 -0.06292 0.01796 0.01049 A3 0.01889 0.02753 -0.02125 0.00547 0.00423 A4 0.00409 0.00104 0.01108 -0.00857 -0.00636 A5 -0.00905 -0.00938 0.00630 -0.00041 -0.00015 A6 0.00438 0.00861 -0.02068 0.01023 0.00720 D1 0.00503 0.00282 0.01655 0.00220 -0.00009 D2 -0.00532 0.00450 -0.01975 0.00884 0.00482 D3 -0.00673 -0.00476 -0.00416 0.00426 0.00098 D4 -0.01708 -0.00308 -0.04046 0.01090 0.00589 A1 A2 A3 A4 A5 A1 0.13004 A2 -0.04334 0.16173 A3 -0.03081 -0.01902 0.11851 A4 0.02615 -0.01300 -0.00964 0.14970 A5 0.00902 0.00777 0.01243 -0.00297 0.15682 A6 -0.03668 0.00602 -0.00240 0.01295 0.00601 D1 -0.00865 0.00007 -0.00789 0.00981 -0.00139 D2 -0.01071 0.01067 0.00234 0.00246 0.00428 D3 -0.00499 0.00710 -0.00812 -0.00302 -0.00654 D4 -0.00705 0.01770 0.00211 -0.01037 -0.00086 A6 D1 D2 D3 D4 A6 0.14175 D1 -0.00752 0.01759 D2 -0.00519 -0.01064 0.02477 D3 0.01070 0.00792 -0.01426 0.01323 D4 0.01303 -0.01801 0.01885 -0.01125 0.02791 ITU= 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.03158 0.05723 0.11205 0.13950 Eigenvalues --- 0.15994 0.18063 0.26120 0.27025 0.34177 Eigenvalues --- 0.45941 0.49557 RFO step: Lambda=-1.62508837D-02 EMin= 2.25412519D-05 Quartic linear search produced a step of 0.59403. Iteration 1 RMS(Cart)= 0.10865329 RMS(Int)= 0.16160228 Iteration 2 RMS(Cart)= 0.08927641 RMS(Int)= 0.06338574 Iteration 3 RMS(Cart)= 0.05217658 RMS(Int)= 0.00626497 Iteration 4 RMS(Cart)= 0.00232876 RMS(Int)= 0.00565665 Iteration 5 RMS(Cart)= 0.00000407 RMS(Int)= 0.00565665 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00565665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94224 -0.00517 0.00670 -0.01154 -0.00483 1.93741 R2 1.93039 -0.00239 0.00009 -0.02289 -0.02280 1.90758 R3 2.82001 -0.02289 0.04104 -0.02322 0.01782 2.83783 R4 2.25134 0.00464 -0.02393 -0.00870 -0.03263 2.21871 R5 2.25152 0.00276 -0.01213 -0.00295 -0.01508 2.23644 A1 1.84270 -0.00368 0.04623 0.07698 0.11017 1.95287 A2 1.81760 0.01116 -0.05055 0.06824 0.00895 1.82655 A3 1.95389 0.00905 -0.00508 0.16165 0.14936 2.10326 A4 2.12625 -0.00297 -0.00961 -0.00085 -0.01595 2.11030 A5 2.09440 0.00026 0.01441 -0.00717 0.00174 2.09613 A6 2.05214 0.00347 -0.00968 0.01340 -0.00195 2.05019 D1 -0.33024 0.00231 0.22564 0.20633 0.42670 0.09647 D2 2.65317 0.00834 0.08901 0.24818 0.33311 2.98628 D3 1.65223 0.00821 0.24948 0.40670 0.66027 2.31249 D4 -1.64755 0.01425 0.11285 0.44855 0.56667 -1.08088 Item Value Threshold Converged? Maximum Force 0.022888 0.000015 NO RMS Force 0.008838 0.000010 NO Maximum Displacement 0.498452 0.000060 NO RMS Displacement 0.242083 0.000040 NO Predicted change in Energy=-1.660991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.964062 0.483537 -0.076818 2 1 0 -1.192398 -0.392159 -0.558609 3 1 0 -1.526701 0.615525 0.750833 4 5 0 0.535038 0.488762 0.011630 5 1 0 1.172918 -0.347693 -0.509855 6 1 0 1.104305 1.457628 0.382895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.025233 0.000000 3 H 1.009450 1.685771 0.000000 4 B 1.501716 2.021196 2.193914 0.000000 5 H 2.333484 2.366237 3.131304 1.174093 0.000000 6 H 2.332023 3.095640 2.786881 1.183471 2.015166 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.676859 -0.037266 -0.096430 2 1 0 0.963498 0.942928 -0.006087 3 1 0 1.236929 -0.647855 0.480191 4 5 0 -0.817622 -0.010944 0.048427 5 1 0 -1.398119 1.006551 0.127308 6 1 0 -1.452213 -0.986045 -0.168539 --------------------------------------------------------------------- Rotational constants (GHZ): 135.1039692 24.3247520 21.3165159 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1261442050 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.45D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997636 -0.067959 -0.004141 -0.009317 Ang= -7.88 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0247686082 A.U. after 13 cycles NFock= 13 Conv=0.76D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.063344527 -0.030899231 -0.005485326 2 1 -0.011755593 0.007309769 0.009289493 3 1 -0.003188589 0.009385924 -0.001621901 4 5 -0.049585076 0.021932365 -0.008242771 5 1 0.000828293 -0.009751564 -0.007659063 6 1 0.000356437 0.002022737 0.013719568 ------------------------------------------------------------------- Cartesian Forces: Max 0.063344527 RMS 0.022023639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048395116 RMS 0.015260956 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.66D-02 DEPred=-1.66D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 7.1352D-01 3.1278D+00 Trust test= 1.00D+00 RLast= 1.04D+00 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44039 R2 -0.03975 0.44371 R3 0.01802 -0.01072 0.25537 R4 -0.00579 0.00280 0.00361 0.26610 R5 -0.00713 -0.00264 0.01239 0.00005 0.26064 A1 0.02950 0.02520 -0.03115 0.00559 0.00625 A2 0.02904 0.04063 -0.01378 0.00843 0.00474 A3 0.03817 0.02926 0.07307 -0.01585 -0.00777 A4 -0.00243 -0.00582 -0.00381 -0.00578 -0.00465 A5 -0.01065 -0.00877 -0.00359 0.00189 0.00113 A6 0.01170 0.01546 -0.00170 0.00651 0.00496 D1 -0.00026 -0.00452 0.00932 0.00320 0.00063 D2 0.00385 0.00758 0.01898 0.00030 -0.00004 D3 -0.00757 -0.00726 -0.00170 0.00348 0.00060 D4 -0.00346 0.00484 0.00796 0.00058 -0.00007 A1 A2 A3 A4 A5 A1 0.11682 A2 -0.02486 0.13752 A3 -0.00800 -0.05846 0.11446 A4 0.02015 -0.00544 0.00463 0.14741 A5 0.00692 0.01174 0.01121 -0.00446 0.15715 A6 -0.02972 -0.00323 -0.01667 0.01587 0.00742 D1 -0.01304 0.00455 0.00735 0.00867 -0.00314 D2 -0.00048 -0.00601 -0.00422 0.00833 0.00439 D3 -0.00532 0.00659 -0.00298 -0.00266 -0.00722 D4 0.00723 -0.00397 -0.01454 -0.00299 0.00031 A6 D1 D2 D3 D4 A6 0.13822 D1 -0.00570 0.01780 D2 -0.01128 -0.00484 0.02034 D3 0.01058 0.00880 -0.01256 0.01381 D4 0.00499 -0.01153 0.01031 -0.00985 0.01429 ITU= 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.01806 0.04046 0.09010 0.11846 Eigenvalues --- 0.15755 0.17841 0.26000 0.26974 0.29860 Eigenvalues --- 0.40998 0.48488 RFO step: Lambda=-3.29848822D-02 EMin= 2.79673739D-04 Quartic linear search produced a step of 0.55970. Iteration 1 RMS(Cart)= 0.10565854 RMS(Int)= 0.15408085 Iteration 2 RMS(Cart)= 0.07757856 RMS(Int)= 0.06227754 Iteration 3 RMS(Cart)= 0.03058877 RMS(Int)= 0.03101923 Iteration 4 RMS(Cart)= 0.00199078 RMS(Int)= 0.03094635 Iteration 5 RMS(Cart)= 0.00006528 RMS(Int)= 0.03094623 Iteration 6 RMS(Cart)= 0.00000350 RMS(Int)= 0.03094623 Iteration 7 RMS(Cart)= 0.00000020 RMS(Int)= 0.03094623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93741 -0.00799 -0.00270 -0.03647 -0.03918 1.89823 R2 1.90758 0.00167 -0.01276 -0.03825 -0.05101 1.85657 R3 2.83783 -0.04840 0.00998 -0.30369 -0.29372 2.54412 R4 2.21871 0.01080 -0.01826 0.05960 0.04134 2.26006 R5 2.23644 0.00613 -0.00844 0.04406 0.03562 2.27206 A1 1.95287 -0.00820 0.06166 -0.11735 -0.12753 1.82534 A2 1.82655 0.02091 0.00501 0.21398 0.15188 1.97844 A3 2.10326 0.00077 0.08360 0.26536 0.28593 2.38918 A4 2.11030 -0.00680 -0.00893 -0.01479 -0.03127 2.07903 A5 2.09613 0.00175 0.00097 -0.00342 -0.00999 2.08614 A6 2.05019 0.00687 -0.00109 0.07623 0.06759 2.11778 D1 0.09647 -0.00268 0.23882 -0.14097 0.08600 0.18247 D2 2.98628 0.00678 0.18644 0.14000 0.31474 -2.98217 D3 2.31249 0.00602 0.36955 0.09999 0.48124 2.79373 D4 -1.08088 0.01548 0.31716 0.38096 0.70998 -0.37090 Item Value Threshold Converged? Maximum Force 0.048395 0.000015 NO RMS Force 0.015261 0.000010 NO Maximum Displacement 0.353919 0.000060 NO RMS Displacement 0.200844 0.000040 NO Predicted change in Energy=-3.011197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.832018 0.408549 -0.006343 2 1 0 -1.179524 -0.455447 -0.382872 3 1 0 -1.560129 0.740657 0.563547 4 5 0 0.510388 0.504473 -0.041510 5 1 0 1.135793 -0.306016 -0.659831 6 1 0 1.054592 1.413383 0.527085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004501 0.000000 3 H 0.982454 1.572016 0.000000 4 B 1.346288 1.973265 2.170004 0.000000 5 H 2.193155 2.336606 3.140091 1.195970 0.000000 6 H 2.203074 3.051527 2.700122 1.202321 2.090860 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.590929 -0.023631 -0.048644 2 1 0 1.005406 0.879978 0.095306 3 1 0 1.310770 -0.661001 0.153355 4 5 0 -0.754034 -0.009265 0.009334 5 1 0 -1.324609 1.041669 0.027395 6 1 0 -1.357901 -1.048904 0.017780 --------------------------------------------------------------------- Rotational constants (GHZ): 144.7320434 28.7368673 24.1177864 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.9129269421 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.17D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001814 -0.006180 -0.001009 Ang= -0.75 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0382873163 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.032094056 -0.040004511 -0.014789961 2 1 -0.004607800 -0.006743940 -0.010489569 3 1 -0.008265590 0.027632674 0.019290728 4 5 0.044520638 0.020897257 0.008122721 5 1 -0.000580201 0.000461293 -0.001134145 6 1 0.001027010 -0.002242773 -0.000999773 ------------------------------------------------------------------- Cartesian Forces: Max 0.044520638 RMS 0.019326973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046043350 RMS 0.016202101 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.35D-02 DEPred=-3.01D-02 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.03D+00 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43224 R2 -0.03440 0.45458 R3 0.00691 0.02256 0.28720 R4 0.00061 0.00026 0.01534 0.26127 R5 -0.00487 -0.00507 0.01377 -0.00184 0.26008 A1 0.01976 0.03065 -0.04615 0.01313 0.00902 A2 0.03426 0.03862 -0.00410 0.00449 0.00320 A3 0.01298 0.01370 -0.01930 0.00024 0.00133 A4 -0.00593 -0.00500 -0.01124 -0.00320 -0.00359 A5 -0.00654 -0.00710 0.00992 -0.00084 -0.00030 A6 0.02197 0.01498 0.02364 -0.00083 0.00170 D1 -0.00341 -0.00568 -0.00080 0.00530 0.00172 D2 -0.00246 0.00175 -0.00766 0.00410 0.00237 D3 -0.00814 -0.00738 -0.00339 0.00387 0.00079 D4 -0.00719 0.00005 -0.01024 0.00267 0.00144 A1 A2 A3 A4 A5 A1 0.10523 A2 -0.01872 0.13432 A3 -0.03601 -0.04549 0.10818 A4 0.01606 -0.00335 -0.00289 0.14606 A5 0.01155 0.00954 0.01418 -0.00314 0.15640 A6 -0.01784 -0.00919 0.00112 0.01963 0.00414 D1 -0.01659 0.00625 0.00481 0.00765 -0.00253 D2 -0.00737 -0.00295 -0.00147 0.00665 0.00454 D3 -0.00597 0.00690 -0.00363 -0.00286 -0.00708 D4 0.00324 -0.00230 -0.00991 -0.00385 0.00000 A6 D1 D2 D3 D4 A6 0.12799 D1 -0.00313 0.01731 D2 -0.00767 -0.00504 0.02237 D3 0.01108 0.00870 -0.01266 0.01379 D4 0.00654 -0.01135 0.01245 -0.00986 0.01623 ITU= 0 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.01246 0.04570 0.10571 0.13474 Eigenvalues --- 0.15786 0.16606 0.25131 0.26257 0.30131 Eigenvalues --- 0.41632 0.48091 RFO step: Lambda=-1.56359786D-02 EMin= 8.87809591D-04 Quartic linear search produced a step of -0.23512. Iteration 1 RMS(Cart)= 0.09280757 RMS(Int)= 0.08062911 Iteration 2 RMS(Cart)= 0.04731659 RMS(Int)= 0.00840216 Iteration 3 RMS(Cart)= 0.00605908 RMS(Int)= 0.00257639 Iteration 4 RMS(Cart)= 0.00005292 RMS(Int)= 0.00257552 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00257552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89823 0.01133 0.00921 0.02745 0.03666 1.93490 R2 1.85657 0.02666 0.01199 0.03777 0.04976 1.90633 R3 2.54412 0.04604 0.06906 0.11791 0.18696 2.73108 R4 2.26006 -0.00003 -0.00972 -0.01610 -0.02582 2.23424 R5 2.27206 -0.00170 -0.00838 -0.01197 -0.02035 2.25171 A1 1.82534 0.01242 0.02999 0.10354 0.12796 1.95330 A2 1.97844 0.01224 -0.03571 0.07888 0.03762 2.01606 A3 2.38918 -0.02356 -0.06723 -0.00608 -0.07885 2.31033 A4 2.07903 -0.00238 0.00735 0.02010 0.02896 2.10799 A5 2.08614 0.00344 0.00235 0.03687 0.04073 2.12686 A6 2.11778 -0.00108 -0.01589 -0.05665 -0.07103 2.04675 D1 0.18247 -0.00366 -0.02022 0.00586 -0.01452 0.16795 D2 -2.98217 -0.00438 -0.07400 0.02072 -0.05352 -3.03569 D3 2.79373 0.00606 -0.11315 0.53003 0.41711 -3.07234 D4 -0.37090 0.00535 -0.16693 0.54488 0.37811 0.00721 Item Value Threshold Converged? Maximum Force 0.046043 0.000015 NO RMS Force 0.016202 0.000010 NO Maximum Displacement 0.204512 0.000060 NO RMS Displacement 0.119050 0.000040 NO Predicted change in Energy=-1.261641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.882842 0.323718 0.052897 2 1 0 -1.250508 -0.526512 -0.383344 3 1 0 -1.605242 0.848880 0.521931 4 5 0 0.550317 0.493263 -0.024466 5 1 0 1.207995 -0.218044 -0.702220 6 1 0 1.109380 1.384294 0.535277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023903 0.000000 3 H 1.008786 1.684358 0.000000 4 B 1.445225 2.100406 2.251987 0.000000 5 H 2.288080 2.498214 3.248257 1.182307 0.000000 6 H 2.307913 3.172400 2.766951 1.191554 2.026972 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.639225 -0.013164 -0.010898 2 1 0 1.084595 0.905008 0.072666 3 1 0 1.316485 -0.760753 -0.019697 4 5 0 -0.805844 -0.008226 0.009804 5 1 0 -1.408363 1.007089 -0.053090 6 1 0 -1.438073 -1.018067 0.027387 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8293066 25.4037501 21.6341555 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.5302133443 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001631 0.000504 0.003796 Ang= -0.48 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0427697613 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.034316001 -0.020302558 -0.013951790 2 1 -0.000288737 0.011402770 0.002984884 3 1 0.007500605 0.004212819 0.003866314 4 5 -0.035801315 0.010647756 0.006965948 5 1 -0.001991071 -0.009301360 -0.002493875 6 1 -0.003735482 0.003340573 0.002628520 ------------------------------------------------------------------- Cartesian Forces: Max 0.035801315 RMS 0.014112170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041011405 RMS 0.012466451 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.48D-03 DEPred=-1.26D-02 R= 3.55D-01 Trust test= 3.55D-01 RLast= 6.26D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44171 R2 -0.03177 0.43478 R3 0.04268 0.02865 0.42156 R4 -0.00436 -0.00635 -0.00443 0.26255 R5 -0.00668 -0.00607 0.00682 -0.00101 0.26041 A1 0.01910 0.02044 -0.05051 0.01093 0.00890 A2 0.02619 0.01784 -0.03803 0.00400 0.00430 A3 0.02285 0.04651 0.02360 0.00272 0.00016 A4 -0.00226 0.00028 0.00341 -0.00404 -0.00419 A5 -0.00536 -0.01000 0.01377 -0.00228 -0.00060 A6 0.01186 -0.00014 -0.01684 0.00134 0.00334 D1 -0.00061 0.00090 0.01086 0.00531 0.00132 D2 -0.00251 0.00470 -0.00728 0.00488 0.00245 D3 -0.00101 0.00191 0.02490 0.00199 -0.00040 D4 -0.00291 0.00571 0.00676 0.00157 0.00073 A1 A2 A3 A4 A5 A1 0.10038 A2 -0.02721 0.12444 A3 -0.02201 -0.02674 0.07442 A4 0.01789 -0.00262 -0.00532 0.14659 A5 0.00989 0.00562 0.02013 -0.00201 0.15604 A6 -0.02316 -0.01171 0.00863 0.01828 0.00095 D1 -0.01395 0.00911 -0.00078 0.00752 -0.00127 D2 -0.00592 -0.00023 -0.00586 0.00602 0.00500 D3 -0.00290 0.00744 -0.00692 -0.00162 -0.00504 D4 0.00513 -0.00190 -0.01200 -0.00313 0.00123 A6 D1 D2 D3 D4 A6 0.13139 D1 -0.00264 0.01649 D2 -0.00584 -0.00589 0.02194 D3 0.00787 0.00873 -0.01375 0.01654 D4 0.00466 -0.01135 0.01178 -0.00824 0.01719 ITU= 0 0 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00974 0.04594 0.08310 0.13279 Eigenvalues --- 0.14966 0.15839 0.25959 0.26290 0.36919 Eigenvalues --- 0.46521 0.48039 RFO step: Lambda=-7.90770300D-03 EMin= 2.31850366D-03 Quartic linear search produced a step of -0.35035. Iteration 1 RMS(Cart)= 0.11618954 RMS(Int)= 0.09388436 Iteration 2 RMS(Cart)= 0.05646902 RMS(Int)= 0.02081090 Iteration 3 RMS(Cart)= 0.01670424 RMS(Int)= 0.00214584 Iteration 4 RMS(Cart)= 0.00032037 RMS(Int)= 0.00211436 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00211436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93490 -0.01064 -0.01284 -0.01367 -0.02652 1.90838 R2 1.90633 -0.00138 -0.01743 0.03627 0.01884 1.92516 R3 2.73108 -0.04101 -0.06550 0.03663 -0.02887 2.70221 R4 2.23424 0.00592 0.00905 0.02096 0.03000 2.26424 R5 2.25171 0.00198 0.00713 -0.00223 0.00489 2.25661 A1 1.95330 0.00324 -0.04483 0.08736 0.03771 1.99101 A2 2.01606 0.01114 -0.01318 0.12530 0.10760 2.12366 A3 2.31033 -0.01431 0.02762 -0.22259 -0.19949 2.11085 A4 2.10799 -0.00632 -0.01015 -0.07471 -0.08538 2.02261 A5 2.12686 -0.00275 -0.01427 -0.01379 -0.02858 2.09828 A6 2.04675 0.00920 0.02488 0.09116 0.11552 2.16227 D1 0.16795 -0.00395 0.00509 -0.18959 -0.18522 -0.01727 D2 -3.03569 -0.00110 0.01875 -0.13419 -0.11616 3.13134 D3 -3.07234 -0.00264 -0.14613 -0.32067 -0.46609 2.74476 D4 0.00721 0.00021 -0.13247 -0.26527 -0.39703 -0.38982 Item Value Threshold Converged? Maximum Force 0.041011 0.000015 NO RMS Force 0.012466 0.000010 NO Maximum Displacement 0.275930 0.000060 NO RMS Displacement 0.166358 0.000040 NO Predicted change in Energy=-5.739956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.870874 0.327072 -0.037178 2 1 0 -1.297451 -0.469670 -0.487811 3 1 0 -1.459226 0.771110 0.666050 4 5 0 0.545692 0.522212 -0.040373 5 1 0 1.189160 -0.324515 -0.592323 6 1 0 1.021800 1.479390 0.491711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009869 0.000000 3 H 1.018753 1.702087 0.000000 4 B 1.429947 2.140376 2.140252 0.000000 5 H 2.230805 2.493037 3.130151 1.198185 0.000000 6 H 2.278107 3.183900 2.586028 1.194144 2.111211 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.629027 -0.008510 -0.039928 2 1 0 1.166291 0.845593 0.001193 3 1 0 1.155331 -0.843171 0.213456 4 5 0 -0.800250 0.000653 0.002876 5 1 0 -1.313551 1.078148 0.108578 6 1 0 -1.410015 -1.024261 -0.058110 --------------------------------------------------------------------- Rotational constants (GHZ): 134.9082895 26.4244226 22.2507964 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.7530665703 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.31D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.002385 0.000666 0.016717 Ang= -1.94 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0441536653 A.U. after 12 cycles NFock= 12 Conv=0.23D-09 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.023498844 0.005868747 0.012251583 2 1 -0.000039860 -0.000556296 0.002853981 3 1 0.000960969 0.001057043 -0.011257040 4 5 -0.026262693 -0.009824277 -0.003265758 5 1 0.002408558 0.005227823 -0.003196624 6 1 -0.000565818 -0.001773040 0.002613858 ------------------------------------------------------------------- Cartesian Forces: Max 0.026262693 RMS 0.009788070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025052063 RMS 0.007638309 Search for a local minimum. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.38D-03 DEPred=-5.74D-03 R= 2.41D-01 Trust test= 2.41D-01 RLast= 7.07D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44159 R2 -0.02962 0.43563 R3 0.04367 0.06279 0.47228 R4 -0.00380 -0.00779 0.00243 0.26181 R5 -0.00660 -0.00575 0.00826 -0.00100 0.26043 A1 0.02061 0.01191 -0.03582 0.00788 0.00879 A2 0.02831 0.00368 -0.01982 -0.00076 0.00405 A3 0.02016 0.04695 -0.01678 0.00483 -0.00016 A4 -0.00365 0.00269 -0.01510 -0.00246 -0.00427 A5 -0.00551 0.00279 0.02407 0.00069 -0.00015 A6 0.01235 0.00694 -0.00287 0.00256 0.00365 D1 -0.00123 -0.00300 -0.00216 0.00490 0.00110 D2 -0.00281 0.00291 -0.01358 0.00471 0.00234 D3 -0.00113 -0.01127 0.01055 -0.00087 -0.00089 D4 -0.00271 -0.00536 -0.00087 -0.00106 0.00035 A1 A2 A3 A4 A5 A1 0.08930 A2 -0.04393 0.09945 A3 -0.01075 -0.00829 0.07206 A4 0.02489 0.00847 -0.00917 0.14333 A5 0.01776 0.01632 0.00468 -0.00967 0.15654 A6 -0.02101 -0.00944 0.00048 0.01479 0.00433 D1 -0.01369 0.01023 0.00348 0.00898 -0.00517 D2 -0.00570 0.00044 -0.00392 0.00666 0.00308 D3 -0.01003 -0.00194 0.00881 0.00592 -0.00694 D4 -0.00204 -0.01173 0.00140 0.00360 0.00131 A6 D1 D2 D3 D4 A6 0.13488 D1 -0.00566 0.01874 D2 -0.00731 -0.00482 0.02245 D3 0.00368 0.01312 -0.01159 0.01987 D4 0.00203 -0.00814 0.01338 -0.00714 0.01667 ITU= 0 0 0 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01263 0.04557 0.06979 0.12448 Eigenvalues --- 0.14774 0.16090 0.25859 0.26251 0.36340 Eigenvalues --- 0.46913 0.52703 RFO step: Lambda=-4.76175116D-03 EMin= 5.64101286D-03 Quartic linear search produced a step of -0.40801. Iteration 1 RMS(Cart)= 0.06045845 RMS(Int)= 0.10660907 Iteration 2 RMS(Cart)= 0.05768299 RMS(Int)= 0.03423578 Iteration 3 RMS(Cart)= 0.02535120 RMS(Int)= 0.01197342 Iteration 4 RMS(Cart)= 0.00079666 RMS(Int)= 0.01193559 Iteration 5 RMS(Cart)= 0.00000631 RMS(Int)= 0.01193558 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01193558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90838 -0.00082 0.01082 -0.00951 0.00131 1.90968 R2 1.92516 -0.00786 -0.00769 0.01416 0.00647 1.93163 R3 2.70221 -0.02505 0.01178 -0.06796 -0.05618 2.64603 R4 2.26424 -0.00093 -0.01224 0.01128 -0.00096 2.26328 R5 2.25661 -0.00048 -0.00200 0.00036 -0.00163 2.25497 A1 1.99101 -0.00216 -0.01539 0.07334 0.03121 2.02222 A2 2.12366 -0.00079 -0.04390 0.11563 0.04512 2.16878 A3 2.11085 0.00453 0.08139 -0.07749 -0.02272 2.08813 A4 2.02261 0.00639 0.03484 -0.02719 0.00783 2.03045 A5 2.09828 -0.00393 0.01166 -0.00875 0.00310 2.10139 A6 2.16227 -0.00245 -0.04713 0.03591 -0.01103 2.15123 D1 -0.01727 0.00304 0.07557 -0.05770 0.01894 0.00167 D2 3.13134 0.00073 0.04739 -0.05272 -0.00426 3.12708 D3 2.74476 0.00761 0.19017 0.31034 0.49944 -3.03899 D4 -0.38982 0.00531 0.16199 0.31532 0.47624 0.08642 Item Value Threshold Converged? Maximum Force 0.025052 0.000015 NO RMS Force 0.007638 0.000010 NO Maximum Displacement 0.246839 0.000060 NO RMS Displacement 0.137972 0.000040 NO Predicted change in Energy=-4.829776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839735 0.242759 0.047624 2 1 0 -1.299842 -0.519460 -0.430451 3 1 0 -1.453595 0.898556 0.535428 4 5 0 0.535007 0.500053 -0.019378 5 1 0 1.182942 -0.246475 -0.695617 6 1 0 1.004325 1.430167 0.562470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010560 0.000000 3 H 1.022177 1.722595 0.000000 4 B 1.400216 2.138939 2.102654 0.000000 5 H 2.209747 2.511782 3.126963 1.197674 0.000000 6 H 2.252901 3.177440 2.514898 1.193281 2.103762 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616335 -0.000499 0.010606 2 1 0 1.186655 0.833567 -0.006710 3 1 0 1.120931 -0.887139 -0.053409 4 5 0 -0.783851 0.001644 0.001576 5 1 0 -1.313341 1.075435 -0.030616 6 1 0 -1.389332 -1.026588 0.008610 --------------------------------------------------------------------- Rotational constants (GHZ): 135.6200300 27.3877159 22.7969071 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0747953444 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001193 0.000149 0.001661 Ang= -0.23 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0473007835 A.U. after 13 cycles NFock= 13 Conv=0.16D-09 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003372849 0.015784692 0.007436034 2 1 -0.000205845 0.002763583 0.001333297 3 1 0.001831308 -0.011462707 -0.004948015 4 5 -0.007260549 -0.008793014 -0.006349614 5 1 0.003074149 0.001095011 0.002343863 6 1 -0.000811913 0.000612436 0.000184435 ------------------------------------------------------------------- Cartesian Forces: Max 0.015784692 RMS 0.006110449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010815213 RMS 0.004531242 Search for a local minimum. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -3.15D-03 DEPred=-4.83D-03 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 1.2000D+00 2.0861D+00 Trust test= 6.52D-01 RLast= 6.95D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42829 R2 -0.04371 0.43406 R3 -0.01019 -0.01490 0.29165 R4 -0.00071 -0.00153 0.01044 0.26176 R5 -0.00610 -0.00468 0.00962 -0.00099 0.26044 A1 0.01931 0.01870 -0.05410 0.01000 0.00915 A2 0.03427 0.01825 -0.00876 -0.00031 0.00415 A3 0.01353 0.02513 -0.02028 0.00308 -0.00049 A4 0.00184 -0.00199 0.02290 -0.00608 -0.00491 A5 -0.00999 0.00068 0.00199 0.00233 0.00012 A6 0.02265 0.02208 0.03214 0.00111 0.00343 D1 -0.00122 -0.00222 -0.00423 0.00505 0.00110 D2 -0.00190 0.00271 -0.00822 0.00423 0.00226 D3 -0.00030 -0.00361 0.00126 0.00041 -0.00071 D4 -0.00098 0.00132 -0.00273 -0.00041 0.00044 A1 A2 A3 A4 A5 A1 0.09419 A2 -0.03828 0.10190 A3 -0.02047 -0.01449 0.08519 A4 0.01905 -0.00044 0.00514 0.14933 A5 0.01893 0.01994 -0.00046 -0.00990 0.15555 A6 -0.01741 -0.01143 0.00091 0.00723 0.00863 D1 -0.01314 0.01075 0.00255 0.00844 -0.00503 D2 -0.00631 -0.00068 -0.00219 0.00721 0.00315 D3 -0.00563 0.00199 0.00152 0.00041 -0.00537 D4 0.00120 -0.00944 -0.00322 -0.00082 0.00282 A6 D1 D2 D3 D4 A6 0.12826 D1 -0.00540 0.01893 D2 -0.00838 -0.00487 0.02249 D3 0.00524 0.01387 -0.01219 0.02412 D4 0.00226 -0.00763 0.01286 -0.00424 0.01855 ITU= 1 0 0 0 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.01892 0.04688 0.08828 0.12535 Eigenvalues --- 0.13274 0.16665 0.25829 0.26240 0.30282 Eigenvalues --- 0.39371 0.47581 RFO step: Lambda=-2.06551105D-03 EMin= 7.53636243D-03 Quartic linear search produced a step of -0.16968. Iteration 1 RMS(Cart)= 0.05182511 RMS(Int)= 0.00300870 Iteration 2 RMS(Cart)= 0.00211897 RMS(Int)= 0.00227760 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00227760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00227760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90968 -0.00262 -0.00022 -0.00702 -0.00724 1.90244 R2 1.93163 -0.01082 -0.00110 -0.02472 -0.02582 1.90581 R3 2.64603 -0.00603 0.00953 -0.04743 -0.03790 2.60813 R4 2.26328 -0.00034 0.00016 0.00770 0.00786 2.27114 R5 2.25497 0.00025 0.00028 0.00723 0.00751 2.26248 A1 2.02222 -0.00493 -0.00530 -0.07694 -0.07714 1.94508 A2 2.16878 -0.00206 -0.00766 -0.00332 -0.00592 2.16286 A3 2.08813 0.00713 0.00386 0.07060 0.07952 2.16764 A4 2.03045 0.00621 -0.00133 0.05796 0.05631 2.08676 A5 2.10139 -0.00416 -0.00053 -0.02297 -0.02381 2.07758 A6 2.15123 -0.00202 0.00187 -0.03435 -0.03279 2.11844 D1 0.00167 -0.00098 -0.00321 -0.12739 -0.13087 -0.12920 D2 3.12708 0.00043 0.00072 -0.08476 -0.08431 3.04278 D3 -3.03899 -0.00245 -0.08475 -0.00369 -0.08816 -3.12715 D4 0.08642 -0.00103 -0.08081 0.03895 -0.04159 0.04483 Item Value Threshold Converged? Maximum Force 0.010815 0.000015 NO RMS Force 0.004531 0.000010 NO Maximum Displacement 0.102456 0.000060 NO RMS Displacement 0.051791 0.000040 NO Predicted change in Energy=-1.220756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.828093 0.255405 0.062559 2 1 0 -1.311779 -0.465243 -0.447554 3 1 0 -1.472433 0.851212 0.559487 4 5 0 0.527727 0.492883 -0.038434 5 1 0 1.217549 -0.265921 -0.665146 6 1 0 0.996130 1.437262 0.529163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006727 0.000000 3 H 1.008513 1.665231 0.000000 4 B 1.380161 2.114041 2.118148 0.000000 5 H 2.232931 2.546482 3.159701 1.201834 0.000000 6 H 2.223127 3.146417 2.537356 1.197255 2.091945 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.606502 0.001395 0.014777 2 1 0 1.167918 0.833870 -0.058002 3 1 0 1.175434 -0.830789 -0.014973 4 5 0 -0.773495 -0.001241 -0.006324 5 1 0 -1.368876 1.042479 0.017668 6 1 0 -1.352511 -1.049122 -0.016514 --------------------------------------------------------------------- Rotational constants (GHZ): 140.0697486 27.7087481 23.1476522 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3321909973 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000396 0.000170 -0.010183 Ang= -1.17 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0477862283 A.U. after 11 cycles NFock= 11 Conv=0.53D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.011617441 0.000681262 -0.001919399 2 1 0.001188867 -0.004559590 -0.000645720 3 1 0.001542063 0.002448333 0.001613927 4 5 0.011395717 -0.000131883 0.000832480 5 1 -0.002340681 0.002216355 0.000074491 6 1 -0.000168524 -0.000654476 0.000044220 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617441 RMS 0.004177576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008906246 RMS 0.002915254 Search for a local minimum. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 DE= -4.85D-04 DEPred=-1.22D-03 R= 3.98D-01 Trust test= 3.98D-01 RLast= 2.31D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43763 R2 -0.03878 0.42636 R3 0.01637 -0.00625 0.36750 R4 -0.00712 -0.00866 -0.00834 0.26520 R5 -0.00716 -0.00555 0.00709 -0.00031 0.26047 A1 0.03152 0.03091 -0.01840 0.00211 0.00687 A2 0.03478 0.02079 -0.00558 -0.00059 0.00331 A3 0.01376 0.03020 -0.01390 0.00591 0.00004 A4 -0.00464 -0.00429 0.00420 -0.00052 -0.00327 A5 -0.01196 -0.00802 -0.00875 0.00126 0.00073 A6 0.01797 0.01694 0.01453 0.00275 0.00398 D1 0.00434 0.00401 0.01095 0.00179 0.00050 D2 0.00110 0.00722 0.00084 0.00285 0.00187 D3 0.00083 -0.00392 0.00206 -0.00094 -0.00067 D4 -0.00241 -0.00070 -0.00805 0.00011 0.00070 A1 A2 A3 A4 A5 A1 0.10634 A2 -0.04212 0.09721 A3 -0.02577 -0.01613 0.08575 A4 0.01369 0.00353 0.00480 0.14877 A5 0.02393 0.02512 0.00297 -0.01154 0.14738 A6 -0.01797 -0.00843 -0.00010 0.00809 0.00593 D1 -0.00492 0.01178 -0.00082 0.00284 -0.00453 D2 -0.00314 -0.00102 -0.00448 0.00474 0.00479 D3 -0.00055 0.00464 0.00070 -0.00271 -0.00795 D4 0.00123 -0.00817 -0.00296 -0.00081 0.00136 A6 D1 D2 D3 D4 A6 0.13035 D1 -0.00646 0.02217 D2 -0.00839 -0.00338 0.02293 D3 0.00428 0.01513 -0.01114 0.02368 D4 0.00235 -0.00812 0.01288 -0.00489 0.01841 ITU= 0 1 0 0 0 1 1 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.02129 0.04730 0.09192 0.12609 Eigenvalues --- 0.15090 0.16218 0.25982 0.26405 0.36600 Eigenvalues --- 0.39955 0.47472 RFO step: Lambda=-4.51476307D-04 EMin= 9.85163415D-03 Quartic linear search produced a step of -0.36950. Iteration 1 RMS(Cart)= 0.03328792 RMS(Int)= 0.00281771 Iteration 2 RMS(Cart)= 0.00195423 RMS(Int)= 0.00183350 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00183349 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90244 0.00302 0.00268 -0.00222 0.00045 1.90289 R2 1.90581 0.00126 0.00954 -0.01354 -0.00400 1.90182 R3 2.60813 0.00891 0.01400 0.00476 0.01876 2.62689 R4 2.27114 -0.00278 -0.00290 -0.00992 -0.01283 2.25831 R5 2.26248 -0.00056 -0.00277 -0.00261 -0.00539 2.25710 A1 1.94508 0.00363 0.02850 0.01552 0.03992 1.98500 A2 2.16286 -0.00125 0.00219 -0.01748 -0.01940 2.14346 A3 2.16764 -0.00221 -0.02938 0.01989 -0.01359 2.15406 A4 2.08676 -0.00094 -0.02081 0.00017 -0.02064 2.06612 A5 2.07758 0.00047 0.00880 -0.01318 -0.00439 2.07319 A6 2.11844 0.00050 0.01212 0.01332 0.02543 2.14388 D1 -0.12920 0.00244 0.04836 0.09859 0.14688 0.01768 D2 3.04278 0.00135 0.03115 0.08724 0.11833 -3.12208 D3 -3.12715 0.00051 0.03257 -0.07108 -0.03844 3.11760 D4 0.04483 -0.00059 0.01537 -0.08242 -0.06699 -0.02216 Item Value Threshold Converged? Maximum Force 0.008906 0.000015 NO RMS Force 0.002915 0.000010 NO Maximum Displacement 0.063567 0.000060 NO RMS Displacement 0.033622 0.000040 NO Predicted change in Energy=-4.894413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839091 0.280314 0.028920 2 1 0 -1.291668 -0.495423 -0.426481 3 1 0 -1.466764 0.860198 0.560521 4 5 0 0.532625 0.495986 -0.036096 5 1 0 1.197446 -0.263979 -0.675314 6 1 0 0.996554 1.428502 0.548526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006967 0.000000 3 H 1.006399 1.685983 0.000000 4 B 1.390089 2.112660 2.118055 0.000000 5 H 2.222541 2.512205 3.144691 1.195045 0.000000 6 H 2.226638 3.144532 2.528052 1.194404 2.098245 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.610855 -0.000783 -0.004261 2 1 0 1.156691 0.845285 0.010435 3 1 0 1.165049 -0.840676 0.012666 4 5 0 -0.779226 -0.000559 0.000166 5 1 0 -1.347072 1.050949 0.003804 6 1 0 -1.354525 -1.047282 0.002094 --------------------------------------------------------------------- Rotational constants (GHZ): 138.4073178 27.6178497 23.0247347 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2668053271 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000075 -0.000065 0.001553 Ang= -0.18 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0481786272 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001948241 -0.000735376 0.000180430 2 1 -0.001521131 -0.001216071 -0.000946574 3 1 -0.001762488 0.001575211 0.000932096 4 5 -0.000646612 -0.000358948 -0.000029750 5 1 0.001044085 0.000539797 -0.000014118 6 1 0.000937905 0.000195388 -0.000122084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948241 RMS 0.001010401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499216 RMS 0.001076049 Search for a local minimum. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.92D-04 DEPred=-4.89D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.0182D+00 6.3886D-01 Trust test= 8.02D-01 RLast= 2.13D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44121 R2 -0.02366 0.44987 R3 0.02033 0.00529 0.36794 R4 -0.00167 -0.00452 -0.00483 0.26466 R5 -0.00571 -0.00145 0.00773 0.00104 0.26116 A1 0.02643 0.01999 -0.02399 -0.00087 0.00579 A2 0.03771 0.02343 -0.00543 -0.00072 0.00481 A3 0.01424 0.02340 -0.01228 0.00181 -0.00077 A4 -0.00452 0.00207 0.00723 0.00242 -0.00331 A5 -0.00549 -0.00552 -0.00292 -0.00066 0.00147 A6 0.01448 0.00308 0.01111 -0.00205 0.00242 D1 0.00046 0.00106 0.00948 0.00210 -0.00054 D2 -0.00295 0.00260 -0.00220 0.00253 0.00089 D3 0.00304 0.00043 0.00725 -0.00013 -0.00050 D4 -0.00037 0.00197 -0.00444 0.00031 0.00094 A1 A2 A3 A4 A5 A1 0.11078 A2 -0.04332 0.09872 A3 -0.02829 -0.02304 0.08058 A4 0.01165 0.00415 0.00877 0.14826 A5 0.02020 0.02244 0.00104 -0.00666 0.14558 A6 -0.01249 -0.01060 0.00198 0.00760 0.00036 D1 -0.00305 0.01138 0.00212 0.00082 -0.00286 D2 -0.00040 -0.00104 -0.00235 0.00262 0.00498 D3 -0.00347 0.00321 0.00136 -0.00130 -0.00551 D4 -0.00083 -0.00921 -0.00310 0.00050 0.00234 A6 D1 D2 D3 D4 A6 0.13321 D1 -0.00288 0.02195 D2 -0.00477 -0.00316 0.02368 D3 0.00263 0.01451 -0.01222 0.02498 D4 0.00074 -0.00830 0.01232 -0.00404 0.01889 ITU= 1 0 1 0 0 0 1 1 0 0 0 -1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.02159 0.04823 0.09705 0.13276 Eigenvalues --- 0.15064 0.15874 0.26046 0.26479 0.36336 Eigenvalues --- 0.42929 0.47113 RFO step: Lambda=-7.27357373D-05 EMin= 1.41178054D-02 Quartic linear search produced a step of -0.15628. Iteration 1 RMS(Cart)= 0.01021734 RMS(Int)= 0.00020850 Iteration 2 RMS(Cart)= 0.00011442 RMS(Int)= 0.00017269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90289 0.00205 -0.00007 0.00512 0.00505 1.90794 R2 1.90182 0.00250 0.00062 0.00534 0.00597 1.90779 R3 2.62689 0.00138 -0.00293 0.00656 0.00363 2.63052 R4 2.25831 0.00025 0.00200 -0.00067 0.00133 2.25964 R5 2.25710 0.00046 0.00084 0.00117 0.00202 2.25911 A1 1.98500 -0.00052 -0.00624 0.00125 -0.00461 1.98039 A2 2.14346 0.00069 0.00303 0.00220 0.00562 2.14908 A3 2.15406 -0.00015 0.00212 -0.00286 -0.00035 2.15370 A4 2.06612 0.00107 0.00323 0.00617 0.00942 2.07554 A5 2.07319 0.00042 0.00069 0.00426 0.00496 2.07815 A6 2.14388 -0.00149 -0.00397 -0.01042 -0.01438 2.12949 D1 0.01768 -0.00011 -0.02295 0.00016 -0.02280 -0.00512 D2 -3.12208 -0.00038 -0.01849 -0.00528 -0.02377 3.13733 D3 3.11760 0.00048 0.00601 0.01838 0.02439 -3.14119 D4 -0.02216 0.00020 0.01047 0.01295 0.02342 0.00126 Item Value Threshold Converged? Maximum Force 0.002499 0.000015 NO RMS Force 0.001076 0.000010 NO Maximum Displacement 0.017074 0.000060 NO RMS Displacement 0.010185 0.000040 NO Predicted change in Energy=-4.919304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839795 0.272477 0.037691 2 1 0 -1.300603 -0.494480 -0.430075 3 1 0 -1.471308 0.863890 0.557908 4 5 0 0.532590 0.493788 -0.034901 5 1 0 1.206482 -0.258169 -0.675408 6 1 0 1.001736 1.428093 0.544861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009639 0.000000 3 H 1.009556 1.688318 0.000000 4 B 1.392009 2.119772 2.122264 0.000000 5 H 2.230997 2.530120 3.154465 1.195751 0.000000 6 H 2.232467 3.153974 2.536620 1.195470 2.091521 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.612223 -0.000283 0.000572 2 1 0 1.164092 0.845177 -0.002443 3 1 0 1.167924 -0.843136 -0.000463 4 5 0 -0.779785 -0.000262 -0.000194 5 1 0 -1.358013 1.046386 0.000737 6 1 0 -1.360641 -1.045133 -0.000865 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8133732 27.4627777 22.9269491 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2037089188 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000079 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482248986 A.U. after 9 cycles NFock= 9 Conv=0.26D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000465850 -0.000011414 -0.000254408 2 1 0.000087491 0.000236734 0.000274033 3 1 0.000271973 -0.000115750 -0.000136798 4 5 -0.000889753 -0.000245371 0.000064101 5 1 0.000037962 0.000146124 0.000027871 6 1 0.000026477 -0.000010323 0.000025201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889753 RMS 0.000279656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837210 RMS 0.000264337 Search for a local minimum. Step number 18 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -4.63D-05 DEPred=-4.92D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 2.0182D+00 1.5535D-01 Trust test= 9.41D-01 RLast= 5.18D-02 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45436 R2 -0.01079 0.46075 R3 0.05045 0.03159 0.41596 R4 0.00092 -0.00288 -0.00467 0.26420 R5 -0.00574 -0.00102 0.01083 0.00166 0.26078 A1 0.01780 0.01053 -0.03718 -0.00077 0.00472 A2 0.02460 0.01067 -0.01815 0.00058 0.00241 A3 0.01231 0.01842 -0.02111 0.00118 -0.00074 A4 -0.00951 -0.00095 0.01234 0.00466 -0.00538 A5 -0.00424 -0.00608 -0.00204 -0.00096 0.00166 A6 0.01395 0.00173 -0.00012 -0.00388 0.00358 D1 -0.00199 -0.00081 0.00861 0.00257 -0.00112 D2 -0.00520 0.00089 -0.00513 0.00253 0.00065 D3 0.00332 0.00054 0.00971 0.00047 -0.00081 D4 0.00011 0.00224 -0.00404 0.00044 0.00095 A1 A2 A3 A4 A5 A1 0.11162 A2 -0.04394 0.09339 A3 -0.02869 -0.02349 0.07847 A4 0.00884 -0.00418 0.00988 0.13945 A5 0.01800 0.02003 -0.00152 -0.00621 0.14410 A6 -0.00769 -0.00139 0.00346 0.01411 0.00025 D1 -0.00323 0.01004 0.00265 -0.00126 -0.00282 D2 0.00060 -0.00007 -0.00156 0.00218 0.00513 D3 -0.00490 0.00052 0.00125 -0.00300 -0.00567 D4 -0.00107 -0.00959 -0.00296 0.00045 0.00229 A6 D1 D2 D3 D4 A6 0.12945 D1 -0.00099 0.02150 D2 -0.00401 -0.00313 0.02386 D3 0.00380 0.01395 -0.01244 0.02473 D4 0.00078 -0.00838 0.01225 -0.00395 0.01898 ITU= 1 1 0 1 0 0 0 1 1 0 0 0 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01469 0.02127 0.04772 0.09776 0.11499 Eigenvalues --- 0.15131 0.15772 0.25968 0.26494 0.37273 Eigenvalues --- 0.46910 0.49392 RFO step: Lambda=-3.36679979D-06 EMin= 1.46902257D-02 Quartic linear search produced a step of -0.05990. Iteration 1 RMS(Cart)= 0.00184261 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90794 -0.00035 -0.00030 -0.00019 -0.00050 1.90745 R2 1.90779 -0.00031 -0.00036 -0.00016 -0.00051 1.90727 R3 2.63052 -0.00084 -0.00022 -0.00183 -0.00205 2.62846 R4 2.25964 -0.00009 -0.00008 -0.00039 -0.00047 2.25917 R5 2.25911 0.00001 -0.00012 0.00029 0.00017 2.25928 A1 1.98039 0.00001 0.00028 -0.00009 0.00020 1.98060 A2 2.14908 0.00019 -0.00034 0.00201 0.00169 2.15076 A3 2.15370 -0.00019 0.00002 -0.00192 -0.00188 2.15182 A4 2.07554 0.00016 -0.00056 0.00205 0.00149 2.07703 A5 2.07815 -0.00006 -0.00030 -0.00042 -0.00072 2.07743 A6 2.12949 -0.00010 0.00086 -0.00163 -0.00077 2.12873 D1 -0.00512 0.00009 0.00137 0.00288 0.00425 -0.00087 D2 3.13733 0.00006 0.00142 0.00173 0.00315 3.14049 D3 -3.14119 0.00002 -0.00146 0.00254 0.00108 -3.14012 D4 0.00126 -0.00001 -0.00140 0.00139 -0.00001 0.00124 Item Value Threshold Converged? Maximum Force 0.000837 0.000015 NO RMS Force 0.000264 0.000010 NO Maximum Displacement 0.003531 0.000060 NO RMS Displacement 0.001844 0.000040 NO Predicted change in Energy=-1.866742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839487 0.272426 0.036719 2 1 0 -1.301331 -0.495008 -0.428668 3 1 0 -1.469440 0.864794 0.557214 4 5 0 0.531941 0.493123 -0.035021 5 1 0 1.207066 -0.257082 -0.675817 6 1 0 1.000352 1.427346 0.545649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009377 0.000000 3 H 1.009284 1.687983 0.000000 4 B 1.390923 2.119492 2.120001 0.000000 5 H 2.230799 2.531747 3.153197 1.195500 0.000000 6 H 2.231111 3.153170 2.533075 1.195558 2.090935 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611822 -0.000073 0.000240 2 1 0 1.164986 0.844231 -0.000567 3 1 0 1.165773 -0.843752 -0.000756 4 5 0 -0.779101 -0.000027 0.000011 5 1 0 -1.358744 1.045552 -0.000282 6 1 0 -1.359264 -1.045383 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8822821 27.4976415 22.9531045 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2193932106 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482268768 A.U. after 8 cycles NFock= 8 Conv=0.44D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000121211 -0.000079771 -0.000095458 2 1 0.000014610 0.000096962 0.000085187 3 1 0.000031850 -0.000043244 -0.000004096 4 5 -0.000028209 0.000038871 0.000012065 5 1 0.000064784 -0.000004760 0.000005136 6 1 0.000038175 -0.000008058 -0.000002835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121211 RMS 0.000056847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119682 RMS 0.000050500 Search for a local minimum. Step number 19 out of a maximum of 25 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 13 14 15 16 17 18 19 DE= -1.98D-06 DEPred=-1.87D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 2.0182D+00 1.9870D-02 Trust test= 1.06D+00 RLast= 6.62D-03 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44279 R2 -0.01925 0.45579 R3 0.02917 0.02715 0.45913 R4 -0.00009 -0.00180 0.00781 0.26656 R5 -0.00468 -0.00048 0.01106 0.00165 0.26060 A1 0.01893 0.01089 -0.03656 -0.00032 0.00422 A2 0.03449 0.01719 -0.00375 0.00197 0.00072 A3 0.00729 0.01729 -0.01257 0.00403 -0.00087 A4 -0.00314 0.00259 0.01368 0.00414 -0.00639 A5 -0.00615 -0.00651 0.00231 0.00020 0.00155 A6 0.00695 -0.00319 -0.01126 -0.00471 0.00455 D1 0.00110 0.00022 0.00557 0.00143 -0.00128 D2 -0.00249 0.00268 -0.00130 0.00274 0.00039 D3 0.00364 -0.00047 0.00120 -0.00136 -0.00050 D4 0.00005 0.00198 -0.00567 -0.00006 0.00116 A1 A2 A3 A4 A5 A1 0.11018 A2 -0.04740 0.07983 A3 -0.02806 -0.01996 0.08218 A4 0.00688 -0.01281 0.01008 0.13427 A5 0.01782 0.02087 -0.00007 -0.00623 0.14466 A6 -0.00580 0.00702 0.00148 0.01961 -0.00045 D1 -0.00378 0.00718 0.00174 -0.00222 -0.00330 D2 0.00006 -0.00279 -0.00100 0.00050 0.00529 D3 -0.00424 0.00170 -0.00036 -0.00128 -0.00635 D4 -0.00040 -0.00828 -0.00310 0.00144 0.00225 A6 D1 D2 D3 D4 A6 0.12416 D1 0.00088 0.02156 D2 -0.00227 -0.00374 0.02328 D3 0.00339 0.01490 -0.01234 0.02551 D4 0.00024 -0.00810 0.01237 -0.00404 0.01874 ITU= 1 1 1 0 1 0 0 0 1 1 0 0 0 -1 1 1 Eigenvalues --- 0.01409 0.02157 0.04874 0.08748 0.10577 Eigenvalues --- 0.15082 0.15811 0.26041 0.26654 0.40377 Eigenvalues --- 0.46952 0.49002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-8.63987959D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06094 -0.06094 Iteration 1 RMS(Cart)= 0.00053804 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90745 -0.00012 -0.00003 -0.00026 -0.00029 1.90716 R2 1.90727 -0.00005 -0.00003 -0.00010 -0.00014 1.90714 R3 2.62846 0.00008 -0.00013 0.00025 0.00013 2.62859 R4 2.25917 0.00004 -0.00003 0.00013 0.00010 2.25927 R5 2.25928 0.00001 0.00001 0.00003 0.00004 2.25932 A1 1.98060 -0.00003 0.00001 -0.00022 -0.00021 1.98039 A2 2.15076 0.00006 0.00010 0.00052 0.00062 2.15138 A3 2.15182 -0.00003 -0.00011 -0.00030 -0.00041 2.15141 A4 2.07703 0.00005 0.00009 0.00046 0.00056 2.07758 A5 2.07743 0.00002 -0.00004 0.00006 0.00002 2.07745 A6 2.12873 -0.00007 -0.00005 -0.00053 -0.00057 2.12815 D1 -0.00087 0.00000 0.00026 0.00031 0.00057 -0.00031 D2 3.14049 0.00002 0.00019 0.00071 0.00090 3.14139 D3 -3.14012 -0.00003 0.00007 -0.00128 -0.00121 -3.14133 D4 0.00124 -0.00001 0.00000 -0.00088 -0.00088 0.00036 Item Value Threshold Converged? Maximum Force 0.000120 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.001115 0.000060 NO RMS Displacement 0.000538 0.000040 NO Predicted change in Energy=-1.224519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839657 0.272509 0.036253 2 1 0 -1.301861 -0.494952 -0.428400 3 1 0 -1.469187 0.864633 0.557398 4 5 0 0.531866 0.493115 -0.035229 5 1 0 1.207656 -0.256942 -0.675593 6 1 0 1.000284 1.427237 0.545646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009223 0.000000 3 H 1.009213 1.687681 0.000000 4 B 1.390990 2.119767 2.119775 0.000000 5 H 2.231263 2.532869 3.153361 1.195552 0.000000 6 H 2.231201 3.153323 2.532775 1.195581 2.090666 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611888 0.000003 0.000059 2 1 0 1.165464 0.843855 -0.000135 3 1 0 1.165478 -0.843826 -0.000163 4 5 0 -0.779102 0.000007 -0.000022 5 1 0 -1.359383 1.045291 -0.000015 6 1 0 -1.359265 -1.045376 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9235291 27.4926505 22.9507495 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2189967960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482270069 A.U. after 7 cycles NFock= 7 Conv=0.64D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020320 -0.000001465 -0.000021880 2 1 -0.000008206 -0.000013393 -0.000003366 3 1 -0.000013152 0.000011098 0.000016577 4 5 -0.000019878 0.000009221 0.000020030 5 1 0.000010275 -0.000004006 -0.000005794 6 1 0.000010641 -0.000001456 -0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021880 RMS 0.000012705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023276 RMS 0.000009512 Search for a local minimum. Step number 20 out of a maximum of 25 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 13 14 15 16 17 18 19 20 DE= -1.30D-07 DEPred=-1.22D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.18D-03 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46508 R2 -0.00008 0.46886 R3 0.02598 0.02151 0.45152 R4 0.00303 -0.00170 0.00632 0.26563 R5 -0.00521 -0.00129 0.01114 0.00126 0.26060 A1 0.01387 0.00981 -0.03784 0.00283 0.00425 A2 0.02197 0.00642 -0.00489 0.00118 0.00071 A3 0.00266 0.01642 -0.01543 0.00706 -0.00068 A4 -0.00796 -0.00307 0.01517 0.00133 -0.00638 A5 0.00170 -0.00316 -0.00077 -0.00191 0.00093 A6 0.00688 0.00137 -0.00894 -0.00055 0.00472 D1 0.00354 0.00134 0.00556 0.00068 -0.00142 D2 -0.00414 0.00044 -0.00092 0.00187 0.00036 D3 0.00483 0.00190 0.00213 -0.00006 -0.00043 D4 -0.00286 0.00101 -0.00436 0.00112 0.00135 A1 A2 A3 A4 A5 A1 0.10698 A2 -0.04660 0.08426 A3 -0.03163 -0.01908 0.07752 A4 0.00860 -0.01093 0.01268 0.13452 A5 0.02015 0.01680 0.00261 -0.00993 0.14382 A6 -0.00876 0.00752 -0.00178 0.02065 0.00435 D1 -0.00293 0.00617 0.00289 -0.00330 -0.00362 D2 0.00145 -0.00169 0.00051 0.00027 0.00365 D3 -0.00507 0.00160 -0.00133 -0.00100 -0.00447 D4 -0.00069 -0.00627 -0.00371 0.00258 0.00279 A6 D1 D2 D3 D4 A6 0.11975 D1 0.00208 0.02140 D2 -0.00124 -0.00427 0.02317 D3 0.00205 0.01534 -0.01213 0.02506 D4 -0.00126 -0.00803 0.01301 -0.00472 0.01861 ITU= 0 1 1 1 0 1 0 0 0 1 1 0 0 0 -1 1 Eigenvalues --- 0.01283 0.02147 0.04979 0.08531 0.10288 Eigenvalues --- 0.15148 0.15663 0.26039 0.26569 0.42759 Eigenvalues --- 0.46814 0.49484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06724 -0.06753 0.00029 Iteration 1 RMS(Cart)= 0.00009372 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90716 0.00002 -0.00002 0.00005 0.00003 1.90719 R2 1.90714 0.00002 -0.00001 0.00006 0.00005 1.90719 R3 2.62859 0.00000 0.00001 -0.00002 -0.00001 2.62858 R4 2.25927 0.00001 0.00001 0.00004 0.00004 2.25931 R5 2.25932 0.00000 0.00000 0.00001 0.00001 2.25933 A1 1.98039 0.00000 -0.00001 0.00001 -0.00001 1.98038 A2 2.15138 0.00000 0.00004 -0.00001 0.00003 2.15141 A3 2.15141 0.00000 -0.00003 0.00001 -0.00002 2.15139 A4 2.07758 0.00000 0.00004 -0.00001 0.00003 2.07761 A5 2.07745 0.00001 0.00000 0.00010 0.00010 2.07755 A6 2.12815 -0.00001 -0.00004 -0.00009 -0.00013 2.12802 D1 -0.00031 0.00000 0.00004 0.00028 0.00032 0.00001 D2 3.14139 0.00000 0.00006 0.00013 0.00019 3.14157 D3 -3.14133 0.00000 -0.00008 -0.00019 -0.00027 3.14158 D4 0.00036 -0.00001 -0.00006 -0.00034 -0.00040 -0.00004 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000219 0.000060 NO RMS Displacement 0.000094 0.000040 NO Predicted change in Energy=-5.136032D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839691 0.272577 0.036137 2 1 0 -1.301887 -0.494992 -0.428386 3 1 0 -1.469208 0.864598 0.557467 4 5 0 0.531843 0.493116 -0.035205 5 1 0 1.207697 -0.256930 -0.675558 6 1 0 1.000348 1.427230 0.545621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009241 0.000000 3 H 1.009241 1.687716 0.000000 4 B 1.390983 2.119792 2.119780 0.000000 5 H 2.231296 2.532939 3.153410 1.195575 0.000000 6 H 2.231264 3.153397 2.532864 1.195585 2.090614 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611892 0.000003 -0.000002 2 1 0 1.165499 0.843856 -0.000004 3 1 0 1.165482 -0.843860 0.000011 4 5 0 -0.779090 0.000004 0.000006 5 1 0 -1.359418 1.045288 -0.000003 6 1 0 -1.359358 -1.045326 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9254394 27.4921647 22.9504629 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2187358023 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH2BH2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482270120 A.U. after 7 cycles NFock= 7 Conv=0.16D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003230 -0.000003216 -0.000000465 2 1 0.000000561 0.000001119 0.000001064 3 1 0.000000254 -0.000000771 -0.000001184 4 5 0.000000478 0.000007673 0.000002026 5 1 0.000000510 -0.000002169 -0.000000870 6 1 0.000001427 -0.000002635 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007673 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003949 RMS 0.000001817 Search for a local minimum. Step number 21 out of a maximum of 25 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 13 14 15 16 17 18 19 20 21 DE= -5.11D-09 DEPred=-5.14D-09 R= 9.95D-01 Trust test= 9.95D-01 RLast= 6.40D-04 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46915 R2 0.00323 0.47214 R3 0.01908 0.01630 0.46232 R4 0.00177 -0.00563 0.00373 0.26148 R5 -0.00310 0.00248 0.01099 0.00290 0.26111 A1 0.00733 0.00182 -0.03318 0.00010 0.00330 A2 0.01574 -0.00114 -0.00017 -0.00270 0.00075 A3 -0.00478 0.00574 -0.01200 0.00344 -0.00215 A4 -0.00329 0.00539 0.01406 0.00534 -0.00564 A5 -0.00056 -0.00873 -0.00425 -0.00824 0.00248 A6 0.00667 0.00266 -0.00731 0.00363 0.00264 D1 0.00509 0.00312 0.00383 0.00032 -0.00050 D2 -0.00514 -0.00150 -0.00094 0.00067 0.00047 D3 0.00496 0.00237 0.00244 0.00092 -0.00086 D4 -0.00527 -0.00225 -0.00233 0.00126 0.00010 A1 A2 A3 A4 A5 A1 0.10491 A2 -0.05142 0.07612 A3 -0.03195 -0.02288 0.07937 A4 0.00673 -0.01079 0.01003 0.13533 A5 0.01638 0.01102 -0.00197 -0.00565 0.13673 A6 -0.00210 0.01602 0.00609 0.01592 0.00998 D1 -0.00540 0.00384 -0.00015 -0.00126 -0.00432 D2 0.00083 -0.00303 -0.00004 0.00061 0.00196 D3 -0.00352 0.00361 0.00047 -0.00191 -0.00310 D4 0.00270 -0.00325 0.00058 -0.00005 0.00317 A6 D1 D2 D3 D4 A6 0.11450 D1 0.00219 0.02202 D2 0.00058 -0.00473 0.02288 D3 0.00082 0.01540 -0.01174 0.02473 D4 -0.00079 -0.00905 0.01356 -0.00471 0.02020 ITU= 0 0 1 1 1 0 1 0 0 0 1 1 0 0 0 -1 Eigenvalues --- 0.01338 0.02162 0.05077 0.08809 0.09960 Eigenvalues --- 0.14544 0.15157 0.25940 0.26405 0.44434 Eigenvalues --- 0.46861 0.49550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99010 0.01667 -0.01074 0.00397 Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 R2 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 R3 2.62858 0.00000 0.00001 0.00000 0.00001 2.62858 R4 2.25931 0.00000 0.00000 0.00001 0.00001 2.25932 R5 2.25933 0.00000 0.00000 -0.00001 -0.00001 2.25932 A1 1.98038 0.00000 0.00000 0.00000 -0.00001 1.98038 A2 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A3 2.15139 0.00000 0.00000 0.00000 0.00001 2.15140 A4 2.07761 0.00000 0.00000 -0.00002 -0.00002 2.07759 A5 2.07755 0.00000 0.00000 0.00003 0.00003 2.07758 A6 2.12802 0.00000 0.00000 -0.00001 -0.00001 2.12802 D1 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D2 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14159 D3 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.697588D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0092 -DE/DX = 0.0 ! ! R3 R(1,4) 1.391 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1956 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.4677 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2667 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.0384 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.0348 -DE/DX = 0.0 ! ! A6 A(5,4,6) 121.9267 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0012 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9995 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.839691 0.272577 0.036137 2 1 0 -1.301887 -0.494992 -0.428386 3 1 0 -1.469208 0.864598 0.557467 4 5 0 0.531843 0.493116 -0.035205 5 1 0 1.207697 -0.256930 -0.675558 6 1 0 1.000348 1.427230 0.545621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009241 0.000000 3 H 1.009241 1.687716 0.000000 4 B 1.390983 2.119792 2.119780 0.000000 5 H 2.231296 2.532939 3.153410 1.195575 0.000000 6 H 2.231264 3.153397 2.532864 1.195585 2.090614 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611892 0.000003 -0.000002 2 1 0 1.165499 0.843856 -0.000004 3 1 0 1.165482 -0.843860 0.000011 4 5 0 -0.779090 0.000004 0.000006 5 1 0 -1.359418 1.045288 -0.000003 6 1 0 -1.359358 -1.045326 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9254394 27.4921647 22.9504629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33553 -6.73095 -0.86461 -0.51846 -0.50843 Alpha occ. eigenvalues -- -0.38463 -0.31250 -0.29491 Alpha virt. eigenvalues -- 0.02380 0.08085 0.13556 0.19471 0.24203 Alpha virt. eigenvalues -- 0.25212 0.43850 0.45919 0.47364 0.57248 Alpha virt. eigenvalues -- 0.73086 0.73971 0.82082 0.86360 0.91890 Alpha virt. eigenvalues -- 0.93548 1.15575 1.17406 1.18101 1.22132 Alpha virt. eigenvalues -- 1.47309 1.58865 1.69783 1.73309 2.02744 Alpha virt. eigenvalues -- 2.07474 2.15779 2.25694 2.30253 2.39128 Alpha virt. eigenvalues -- 2.40790 2.56342 2.61531 2.65153 2.66450 Alpha virt. eigenvalues -- 2.94304 3.12160 3.23090 3.26902 3.62442 Alpha virt. eigenvalues -- 3.66315 4.10075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.363468 0.356485 0.356487 0.515413 -0.027172 -0.027176 2 H 0.356485 0.450455 -0.031441 -0.034946 -0.004180 0.003633 3 H 0.356487 -0.031441 0.450451 -0.034946 0.003632 -0.004180 4 B 0.515413 -0.034946 -0.034946 3.559547 0.414348 0.414347 5 H -0.027172 -0.004180 0.003632 0.414348 0.715411 -0.027683 6 H -0.027176 0.003633 -0.004180 0.414347 -0.027683 0.715422 Mulliken charges: 1 1 N -0.537506 2 H 0.259994 3 H 0.259996 4 B 0.166236 5 H -0.074357 6 H -0.074363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017516 4 B 0.017516 Electronic spatial extent (au): = 85.7633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= 0.0000 Z= 0.0000 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8441 YY= -12.8463 ZZ= -14.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.5038 ZZ= -1.0098 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5898 YYY= 0.0001 ZZZ= 0.0000 XYY= 5.7760 XXY= 0.0001 XXZ= 0.0000 XZZ= 1.2866 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8726 YYYY= -30.7953 ZZZZ= -14.1356 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5545 XXZZ= -15.4233 YYZZ= -8.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221873580226D+01 E-N=-2.545958358572D+02 KE= 8.123167754586D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|EM1112|14 -Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||Ammonia borane optimisation||0,1|N,-0.8396 908396,0.2725765426,0.0361370018|H,-1.3018874515,-0.4949918944,-0.4283 856628|H,-1.4692082119,0.8645979463,0.5574671566|B,0.5318432898,0.4931 158616,-0.0352050137|H,1.2076967405,-0.2569299302,-0.6755584346|H,1.00 03478126,1.4272301442,0.5456206528||Version=EM64W-G09RevD.01|State=1-A |HF=-82.048227|RMSD=1.560e-010|RMSF=2.404e-006|Dipole=-0.8174246,-0.13 1464,0.0425259|Quadrupole=0.355962,0.0078311,-0.3637932,0.0862624,-0.1 221997,0.5203598|PG=C01 [X(B1H4N1)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 14:11:56 2014.