Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH3BH3_OPT_2.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 frequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.04246 -0.82101 -0.45143 H -1.00938 -0.00002 0.97434 H -1.04246 0.82102 -0.45141 N -0.65315 0. 0.00911 B 0.97201 0. -0.12695 H 1.41038 -0.96347 0.39455 H 1.41037 0.96347 0.39455 H 1.27115 0. -1.2684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0187 estimate D2E/DX2 ! ! R2 R(2,4) 1.0289 estimate D2E/DX2 ! ! R3 R(3,4) 1.0187 estimate D2E/DX2 ! ! R4 R(4,5) 1.6308 estimate D2E/DX2 ! ! R5 R(5,6) 1.18 estimate D2E/DX2 ! ! R6 R(5,7) 1.18 estimate D2E/DX2 ! ! R7 R(5,8) 1.18 estimate D2E/DX2 ! ! A1 A(1,4,2) 106.9657 estimate D2E/DX2 ! ! A2 A(1,4,3) 107.4058 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.0671 estimate D2E/DX2 ! ! A4 A(2,4,3) 106.9659 estimate D2E/DX2 ! ! A5 A(2,4,5) 115.0425 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.0672 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,5,6) -60.9024 estimate D2E/DX2 ! ! D2 D(1,4,5,7) 179.0976 estimate D2E/DX2 ! ! D3 D(1,4,5,8) 59.0976 estimate D2E/DX2 ! ! D4 D(2,4,5,6) 59.9992 estimate D2E/DX2 ! ! D5 D(2,4,5,7) -60.0008 estimate D2E/DX2 ! ! D6 D(2,4,5,8) 179.9992 estimate D2E/DX2 ! ! D7 D(3,4,5,6) -179.0989 estimate D2E/DX2 ! ! D8 D(3,4,5,7) 60.9011 estimate D2E/DX2 ! ! D9 D(3,4,5,8) -59.0989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.042459 -0.821008 -0.451434 2 1 0 -1.009378 -0.000016 0.974344 3 1 0 -1.042460 0.821024 -0.451411 4 7 0 -0.653150 0.000000 0.009105 5 5 0 0.972006 0.000001 -0.126952 6 1 0 1.410376 -0.963467 0.394548 7 1 0 1.410375 0.963465 0.394555 8 1 0 1.271154 0.000005 -1.268403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645590 0.000000 3 H 1.642032 1.645594 0.000000 4 N 1.018681 1.028875 1.018684 0.000000 5 B 2.199412 2.266878 2.199415 1.630841 0.000000 6 H 2.598534 2.668259 3.149040 2.309756 1.180000 7 H 3.149037 2.668268 2.598528 2.309756 1.180000 8 H 2.587335 3.198553 2.587346 2.309756 1.180000 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 1.926932 1.926932 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.075929 0.489744 -0.821562 2 1 0 -1.164654 -0.932726 0.001039 3 1 0 -1.075931 0.491577 0.820469 4 7 0 -0.727346 -0.001413 0.000002 5 5 0 0.903492 -0.004554 0.000005 6 1 0 1.295754 -0.562654 -0.962832 7 1 0 1.295753 -0.560482 0.964098 8 1 0 1.298968 1.107200 -0.001248 --------------------------------------------------------------------- Rotational constants (GHZ): 78.1941148 17.7911881 17.7889058 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8447495986 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.86D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2206674468 A.U. after 12 cycles NFock= 12 Conv=0.42D-09 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42009 -6.65893 -0.95273 -0.55197 -0.54938 Alpha occ. eigenvalues -- -0.50894 -0.36025 -0.25973 -0.25866 Alpha virt. eigenvalues -- 0.02492 0.09915 0.10289 0.20225 0.22815 Alpha virt. eigenvalues -- 0.22925 0.26578 0.45344 0.45626 0.47946 Alpha virt. eigenvalues -- 0.66122 0.66278 0.67264 0.79193 0.79501 Alpha virt. eigenvalues -- 0.79667 0.88291 0.95847 0.95932 1.05071 Alpha virt. eigenvalues -- 1.18170 1.19494 1.43412 1.52586 1.53794 Alpha virt. eigenvalues -- 1.66372 1.84598 1.84722 2.00396 2.10468 Alpha virt. eigenvalues -- 2.16947 2.18766 2.23880 2.25608 2.30244 Alpha virt. eigenvalues -- 2.42496 2.44526 2.57705 2.73047 2.75036 Alpha virt. eigenvalues -- 2.75882 2.88728 2.89829 3.09322 3.16076 Alpha virt. eigenvalues -- 3.27448 3.27692 3.40097 3.40871 3.62911 Alpha virt. eigenvalues -- 4.11127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418492 -0.022444 -0.021383 0.340461 -0.020522 -0.001597 2 H -0.022444 0.421743 -0.022443 0.337901 -0.017770 -0.001607 3 H -0.021383 -0.022443 0.418493 0.340460 -0.020522 0.003370 4 N 0.340461 0.337901 0.340460 6.438609 0.197137 -0.024344 5 B -0.020522 -0.017770 -0.020522 0.197137 3.613824 0.421340 6 H -0.001597 -0.001607 0.003370 -0.024344 0.421340 0.749643 7 H 0.003370 -0.001607 -0.001598 -0.024344 0.421340 -0.019958 8 H -0.001769 0.003309 -0.001769 -0.023702 0.420255 -0.021420 7 8 1 H 0.003370 -0.001769 2 H -0.001607 0.003309 3 H -0.001598 -0.001769 4 N -0.024344 -0.023702 5 B 0.421340 0.420255 6 H -0.019958 -0.021420 7 H 0.749643 -0.021420 8 H -0.021420 0.752103 Mulliken charges: 1 1 H 0.305392 2 H 0.302919 3 H 0.305392 4 N -0.582179 5 B -0.015082 6 H -0.105427 7 H -0.105427 8 H -0.105587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.331523 5 B -0.331523 Electronic spatial extent (au): = 116.6698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7943 Y= 0.0839 Z= -0.0001 Tot= 5.7949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9393 YY= -15.4608 ZZ= -15.4616 XY= 0.1014 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3188 YY= 0.1597 ZZ= 0.1590 XY= 0.1014 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5702 YYY= -1.3297 ZZZ= -0.0055 XYY= -8.0395 XXY= -0.1913 XXZ= 0.0002 XZZ= -7.9421 YZZ= 1.6383 YYZ= 0.0052 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8514 YYYY= -32.8253 ZZZZ= -32.7133 XXXY= 0.6258 XXXZ= -0.0007 YYYX= 0.9344 YYYZ= 0.0003 ZZZX= 0.0027 ZZZY= -0.0001 XXYY= -22.8068 XXZZ= -23.1520 YYZZ= -10.8663 XXYZ= -0.0004 YYXZ= -0.0029 ZZXY= -0.8250 N-N= 4.084474959858D+01 E-N=-2.738230763868D+02 KE= 8.244539880723D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000413075 -0.000272170 -0.000488679 2 1 0.006428190 0.000000360 -0.005996471 3 1 -0.000412199 0.000270235 -0.000487381 4 7 -0.006864532 0.000001569 0.003515229 5 5 0.011306263 0.000000023 0.003206900 6 1 -0.002204849 -0.014349704 0.008394939 7 1 -0.002204831 0.014349603 0.008395076 8 1 -0.005634967 0.000000085 -0.016539614 ------------------------------------------------------------------- Cartesian Forces: Max 0.016539614 RMS 0.006903047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014607492 RMS 0.006858062 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05011 0.05564 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21778 0.26185 0.26185 0.26185 Eigenvalues --- 0.42952 0.44549 0.44549 RFO step: Lambda=-6.25203456D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04355262 RMS(Int)= 0.00213242 Iteration 2 RMS(Cart)= 0.00225038 RMS(Int)= 0.00096452 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00096450 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92503 0.00060 0.00000 0.00132 0.00132 1.92635 R2 1.94429 -0.00785 0.00000 -0.01802 -0.01802 1.92628 R3 1.92503 0.00060 0.00000 0.00132 0.00132 1.92635 R4 3.08184 0.00097 0.00000 0.00432 0.00432 3.08617 R5 2.22988 0.01461 0.00000 0.05449 0.05449 2.28436 R6 2.22988 0.01461 0.00000 0.05449 0.05449 2.28436 R7 2.22988 0.01457 0.00000 0.05435 0.05435 2.28423 A1 1.86690 0.00195 0.00000 0.00904 0.00903 1.87593 A2 1.87459 -0.00050 0.00000 0.00300 0.00289 1.87747 A3 1.92103 0.00123 0.00000 0.00880 0.00874 1.92977 A4 1.86691 0.00195 0.00000 0.00903 0.00902 1.87593 A5 2.00787 -0.00559 0.00000 -0.03652 -0.03653 1.97134 A6 1.92103 0.00123 0.00000 0.00880 0.00874 1.92977 A7 1.91063 -0.00878 0.00000 -0.05200 -0.05374 1.85689 A8 1.91063 -0.00878 0.00000 -0.05200 -0.05374 1.85689 A9 1.91063 -0.01155 0.00000 -0.07116 -0.07331 1.83732 A10 1.91063 0.00922 0.00000 0.05879 0.05722 1.96786 A11 1.91063 0.00995 0.00000 0.05819 0.05570 1.96633 A12 1.91063 0.00995 0.00000 0.05819 0.05570 1.96633 D1 -1.06295 0.00071 0.00000 0.01137 0.01112 -1.05183 D2 3.12584 0.00018 0.00000 0.00305 0.00336 3.12920 D3 1.03145 0.00045 0.00000 0.00721 0.00724 1.03868 D4 1.04718 0.00026 0.00000 0.00416 0.00388 1.05107 D5 -1.04721 -0.00026 0.00000 -0.00415 -0.00388 -1.05109 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.12587 -0.00018 0.00000 -0.00305 -0.00335 -3.12922 D8 1.06292 -0.00071 0.00000 -0.01136 -0.01111 1.05181 D9 -1.03147 -0.00045 0.00000 -0.00721 -0.00723 -1.03870 Item Value Threshold Converged? Maximum Force 0.014607 0.000015 NO RMS Force 0.006858 0.000010 NO Maximum Displacement 0.091130 0.000060 NO RMS Displacement 0.044672 0.000040 NO Predicted change in Energy=-3.222878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.028631 -0.822444 -0.456054 2 1 0 -0.961154 -0.000013 0.965772 3 1 0 -1.028631 0.822457 -0.456031 4 7 0 -0.635202 0.000000 -0.000050 5 5 0 0.993329 0.000001 -0.122524 6 1 0 1.376703 -1.006571 0.426214 7 1 0 1.376703 1.006568 0.426222 8 1 0 1.223346 0.000006 -1.309197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643939 0.000000 3 H 1.644901 1.643939 0.000000 4 N 1.019382 1.019341 1.019382 0.000000 5 B 2.208162 2.237049 2.208162 1.633130 0.000000 6 H 2.568644 2.601895 3.147908 2.289683 1.208832 7 H 3.147908 2.601902 2.568637 2.289683 1.208832 8 H 2.544735 3.153970 2.544743 2.273338 1.208760 6 7 8 6 H 0.000000 7 H 2.013139 0.000000 8 H 2.012055 2.012055 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.077827 -0.822450 -0.481438 2 1 0 -1.116727 -0.000001 0.941446 3 1 0 -1.077828 0.822451 -0.481437 4 7 0 -0.719553 0.000000 0.002664 5 5 0 0.913576 0.000000 0.002159 6 1 0 1.254897 -1.006564 0.578010 7 1 0 1.254897 1.006575 0.577992 8 1 0 1.231578 -0.000011 -1.164021 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2640051 17.9639683 17.9600450 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7463008182 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707496 0.706706 -0.002787 -0.002783 Ang= 89.94 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=2589507. 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) = -83.2243005496 A.U. after 10 cycles NFock= 10 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 1 -0.000067487 0.000329799 0.000103771 2 1 0.001365123 0.000000019 0.000337856 3 1 -0.000067492 -0.000329805 0.000103688 4 7 -0.007160983 0.000000002 -0.000602663 5 5 0.010192056 -0.000000020 -0.000173416 6 1 -0.001588748 -0.001070649 0.000786180 7 1 -0.001588764 0.001070625 0.000786239 8 1 -0.001083705 0.000000029 -0.001341655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010192056 RMS 0.002656191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005909837 RMS 0.001595274 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.63D-03 DEPred=-3.22D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3607D-01 Trust test= 1.13D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05228 0.05478 0.06297 0.06407 Eigenvalues --- 0.12813 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16151 0.21746 0.26178 0.26185 0.28071 Eigenvalues --- 0.43145 0.44549 0.44577 RFO step: Lambda=-3.09784274D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18436. Iteration 1 RMS(Cart)= 0.01151248 RMS(Int)= 0.00037482 Iteration 2 RMS(Cart)= 0.00022591 RMS(Int)= 0.00031025 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92635 -0.00029 0.00024 -0.00095 -0.00070 1.92565 R2 1.92628 -0.00012 -0.00332 0.00219 -0.00113 1.92515 R3 1.92635 -0.00029 0.00024 -0.00095 -0.00070 1.92565 R4 3.08617 0.00591 0.00080 0.03148 0.03228 3.11845 R5 2.28436 0.00074 0.01004 -0.00439 0.00566 2.29002 R6 2.28436 0.00074 0.01004 -0.00439 0.00566 2.29002 R7 2.28423 0.00111 0.01002 -0.00271 0.00731 2.29153 A1 1.87593 0.00062 0.00166 0.00181 0.00348 1.87941 A2 1.87747 -0.00028 0.00053 0.00069 0.00117 1.87864 A3 1.92977 0.00057 0.00161 0.00367 0.00525 1.93502 A4 1.87593 0.00062 0.00166 0.00181 0.00348 1.87941 A5 1.97134 -0.00203 -0.00673 -0.01126 -0.01799 1.95336 A6 1.92977 0.00057 0.00161 0.00367 0.00525 1.93502 A7 1.85689 -0.00268 -0.00991 -0.01203 -0.02254 1.83436 A8 1.85689 -0.00268 -0.00991 -0.01203 -0.02254 1.83436 A9 1.83732 -0.00142 -0.01352 0.00133 -0.01278 1.82454 A10 1.96786 0.00217 0.01055 0.00608 0.01590 1.98376 A11 1.96633 0.00184 0.01027 0.00679 0.01632 1.98265 A12 1.96633 0.00184 0.01027 0.00679 0.01632 1.98265 D1 -1.05183 0.00007 0.00205 0.00013 0.00219 -1.04964 D2 3.12920 0.00031 0.00062 0.00542 0.00606 3.13526 D3 1.03868 0.00019 0.00133 0.00277 0.00412 1.04281 D4 1.05107 -0.00012 0.00072 -0.00264 -0.00193 1.04914 D5 -1.05109 0.00012 -0.00071 0.00266 0.00194 -1.04914 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 -3.12922 -0.00031 -0.00062 -0.00541 -0.00605 -3.13527 D8 1.05181 -0.00007 -0.00205 -0.00011 -0.00217 1.04964 D9 -1.03870 -0.00019 -0.00133 -0.00276 -0.00411 -1.04282 Item Value Threshold Converged? Maximum Force 0.005910 0.000015 NO RMS Force 0.001595 0.000010 NO Maximum Displacement 0.029390 0.000060 NO RMS Displacement 0.011554 0.000040 NO Predicted change in Energy=-2.503153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.034171 -0.822497 -0.455492 2 1 0 -0.946565 -0.000010 0.966721 3 1 0 -1.034171 0.822506 -0.455475 4 7 0 -0.636855 0.000000 -0.003805 5 5 0 1.008881 0.000001 -0.125248 6 1 0 1.366635 -1.014369 0.432951 7 1 0 1.366635 1.014364 0.432965 8 1 0 1.226073 0.000009 -1.318266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645251 0.000000 3 H 1.645004 1.645251 0.000000 4 N 1.019011 1.018745 1.019011 0.000000 5 B 2.227022 2.239680 2.227022 1.650211 0.000000 6 H 2.567103 2.581614 3.150759 2.287722 1.211826 7 H 3.150759 2.581617 2.567101 2.287722 1.211826 8 H 2.555308 3.153018 2.555310 2.279979 1.212626 6 7 8 6 H 0.000000 7 H 2.028733 0.000000 8 H 2.028665 2.028665 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.087060 -0.478906 0.822107 2 1 0 -1.104040 0.946571 0.000781 3 1 0 -1.087060 -0.477550 -0.822896 4 7 0 -0.723956 0.001385 0.000001 5 5 0 0.926255 0.001020 0.000001 6 1 0 1.242088 0.583137 1.014846 7 1 0 1.242088 0.584804 -1.013886 8 1 0 1.230396 -1.172846 -0.000964 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5062415 17.7575731 17.7574812 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5868461641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.31D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707399 0.706814 -0.000268 0.000268 Ang= 89.95 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=2589507. 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) = -83.2246145690 A.U. after 10 cycles NFock= 10 Conv=0.42D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062804 0.000123373 0.000131615 2 1 0.000535653 0.000000002 0.000267174 3 1 0.000062767 -0.000123299 0.000131549 4 7 -0.004083542 -0.000000081 -0.000416867 5 5 0.004272842 0.000000010 -0.000453346 6 1 -0.000411221 0.000586615 -0.000280916 7 1 -0.000411218 -0.000586618 -0.000280914 8 1 -0.000028086 -0.000000002 0.000901704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272842 RMS 0.001254013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003421388 RMS 0.000734911 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-04 DEPred=-2.50D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 8.4853D-01 1.8137D-01 Trust test= 1.25D+00 RLast= 6.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05277 0.05329 0.06486 0.06575 Eigenvalues --- 0.09891 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16355 0.20598 0.26185 0.26208 0.31404 Eigenvalues --- 0.43242 0.44549 0.44573 RFO step: Lambda=-5.76405659D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.37748. Iteration 1 RMS(Cart)= 0.00619454 RMS(Int)= 0.00006906 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00006084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92565 -0.00018 -0.00026 -0.00031 -0.00057 1.92508 R2 1.92515 0.00009 -0.00043 -0.00007 -0.00049 1.92466 R3 1.92565 -0.00018 -0.00026 -0.00031 -0.00057 1.92508 R4 3.11845 0.00342 0.01218 0.01236 0.02454 3.14299 R5 2.29002 -0.00074 0.00214 -0.00329 -0.00115 2.28887 R6 2.29002 -0.00074 0.00214 -0.00329 -0.00115 2.28887 R7 2.29153 -0.00089 0.00276 -0.00449 -0.00173 2.28980 A1 1.87941 0.00027 0.00131 0.00063 0.00194 1.88135 A2 1.87864 -0.00001 0.00044 0.00186 0.00227 1.88092 A3 1.93502 0.00017 0.00198 0.00086 0.00283 1.93785 A4 1.87941 0.00027 0.00131 0.00063 0.00194 1.88135 A5 1.95336 -0.00085 -0.00679 -0.00463 -0.01142 1.94194 A6 1.93502 0.00017 0.00198 0.00086 0.00283 1.93785 A7 1.83436 -0.00036 -0.00851 0.00076 -0.00787 1.82649 A8 1.83436 -0.00036 -0.00851 0.00076 -0.00787 1.82649 A9 1.82454 0.00035 -0.00483 0.00410 -0.00080 1.82373 A10 1.98376 0.00020 0.00600 -0.00172 0.00407 1.98784 A11 1.98265 0.00005 0.00616 -0.00142 0.00464 1.98729 A12 1.98265 0.00005 0.00616 -0.00142 0.00464 1.98729 D1 -1.04964 0.00005 0.00083 0.00111 0.00197 -1.04767 D2 3.13526 0.00017 0.00229 0.00236 0.00462 3.13988 D3 1.04281 0.00011 0.00156 0.00173 0.00330 1.04611 D4 1.04914 -0.00006 -0.00073 -0.00062 -0.00132 1.04782 D5 -1.04914 0.00006 0.00073 0.00063 0.00133 -1.04782 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.13527 -0.00017 -0.00228 -0.00235 -0.00461 -3.13988 D8 1.04964 -0.00005 -0.00082 -0.00111 -0.00197 1.04767 D9 -1.04282 -0.00011 -0.00155 -0.00173 -0.00329 -1.04611 Item Value Threshold Converged? Maximum Force 0.003421 0.000015 NO RMS Force 0.000735 0.000010 NO Maximum Displacement 0.015387 0.000060 NO RMS Displacement 0.006191 0.000040 NO Predicted change in Energy=-5.396096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.041060 -0.822937 -0.454500 2 1 0 -0.941030 -0.000007 0.967461 3 1 0 -1.041060 0.822945 -0.454488 4 7 0 -0.641758 0.000000 -0.006062 5 5 0 1.017024 0.000001 -0.127196 6 1 0 1.365172 -1.015207 0.434220 7 1 0 1.365172 1.015200 0.434237 8 1 0 1.234003 0.000011 -1.319321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645963 0.000000 3 H 1.645882 1.645962 0.000000 4 N 1.018708 1.018484 1.018708 0.000000 5 B 2.240550 2.243267 2.240550 1.663198 0.000000 6 H 2.572304 2.575567 3.155718 2.291781 1.211216 7 H 3.155718 2.575567 2.572304 2.291781 1.211216 8 H 2.569255 3.155969 2.569254 2.289788 1.211711 6 7 8 6 H 0.000000 7 H 2.030407 0.000000 8 H 2.030464 2.030464 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094548 -0.476250 0.822755 2 1 0 -1.098272 0.949536 0.000372 3 1 0 -1.094548 -0.475605 -0.823127 4 7 0 -0.728941 0.000376 0.000000 5 5 0 0.934257 0.000289 0.000000 6 1 0 1.240622 0.585164 1.015433 7 1 0 1.240622 0.585961 -1.014974 8 1 0 1.237423 -1.172884 -0.000460 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4001564 17.5723085 17.5721121 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4732840210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 0.000000 0.000135 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246810237 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000109682 0.000045656 0.000049605 2 1 0.000148023 -0.000000011 0.000150764 3 1 0.000109662 -0.000045603 0.000049572 4 7 -0.001300816 -0.000000044 -0.000178851 5 5 0.001028185 0.000000002 -0.000275720 6 1 -0.000078911 0.000528100 -0.000283734 7 1 -0.000078912 -0.000528092 -0.000283745 8 1 0.000063088 -0.000000008 0.000772109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300816 RMS 0.000421626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936148 RMS 0.000297372 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.65D-05 DEPred=-5.40D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6179D-02 Trust test= 1.23D+00 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05094 0.05398 0.06506 0.06610 Eigenvalues --- 0.09009 0.16000 0.16000 0.16015 0.16075 Eigenvalues --- 0.16332 0.18946 0.26185 0.26231 0.27582 Eigenvalues --- 0.43131 0.44525 0.44549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.73390026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30838 -0.30838 Iteration 1 RMS(Cart)= 0.00232258 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 -0.00010 -0.00018 -0.00016 -0.00033 1.92475 R2 1.92466 0.00010 -0.00015 0.00022 0.00006 1.92472 R3 1.92508 -0.00010 -0.00018 -0.00016 -0.00033 1.92474 R4 3.14299 0.00094 0.00757 0.00053 0.00810 3.15109 R5 2.28887 -0.00060 -0.00036 -0.00192 -0.00227 2.28659 R6 2.28887 -0.00060 -0.00036 -0.00192 -0.00227 2.28659 R7 2.28980 -0.00075 -0.00053 -0.00246 -0.00300 2.28681 A1 1.88135 0.00012 0.00060 0.00041 0.00100 1.88236 A2 1.88092 0.00008 0.00070 0.00066 0.00136 1.88228 A3 1.93785 -0.00004 0.00087 -0.00059 0.00028 1.93813 A4 1.88135 0.00012 0.00060 0.00041 0.00100 1.88236 A5 1.94194 -0.00023 -0.00352 -0.00022 -0.00375 1.93819 A6 1.93785 -0.00004 0.00087 -0.00059 0.00028 1.93813 A7 1.82649 0.00011 -0.00243 0.00143 -0.00101 1.82548 A8 1.82649 0.00011 -0.00243 0.00143 -0.00101 1.82548 A9 1.82373 0.00033 -0.00025 0.00187 0.00162 1.82535 A10 1.98784 -0.00012 0.00126 -0.00137 -0.00013 1.98770 A11 1.98729 -0.00016 0.00143 -0.00120 0.00023 1.98752 A12 1.98729 -0.00016 0.00143 -0.00120 0.00023 1.98752 D1 -1.04767 0.00001 0.00061 -0.00010 0.00051 -1.04715 D2 3.13988 0.00005 0.00142 0.00016 0.00158 3.14146 D3 1.04611 0.00003 0.00102 0.00003 0.00105 1.04715 D4 1.04782 -0.00002 -0.00041 -0.00013 -0.00053 1.04729 D5 -1.04782 0.00002 0.00041 0.00013 0.00053 -1.04728 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.13988 -0.00005 -0.00142 -0.00016 -0.00158 -3.14146 D8 1.04767 -0.00001 -0.00061 0.00010 -0.00051 1.04716 D9 -1.04611 -0.00003 -0.00101 -0.00003 -0.00105 -1.04715 Item Value Threshold Converged? Maximum Force 0.000936 0.000015 NO RMS Force 0.000297 0.000010 NO Maximum Displacement 0.006921 0.000060 NO RMS Displacement 0.002322 0.000040 NO Predicted change in Energy=-7.150612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.043545 -0.823203 -0.454161 2 1 0 -0.939901 -0.000008 0.967950 3 1 0 -1.043545 0.823210 -0.454148 4 7 0 -0.644160 0.000000 -0.006686 5 5 0 1.018908 0.000001 -0.127945 6 1 0 1.365520 -1.014154 0.433730 7 1 0 1.365520 1.014146 0.433747 8 1 0 1.237666 0.000011 -1.318134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646449 0.000000 3 H 1.646413 1.646449 0.000000 4 N 1.018531 1.018518 1.018531 0.000000 5 B 2.244503 2.244531 2.244503 1.667483 0.000000 6 H 2.574569 2.574656 3.157187 2.293750 1.210012 7 H 3.157187 2.574655 2.574570 2.293750 1.210012 8 H 2.574500 3.157211 2.574500 2.293723 1.210126 6 7 8 6 H 0.000000 7 H 2.028300 0.000000 8 H 2.028276 2.028276 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096718 -0.476760 0.822373 2 1 0 -1.096785 0.950556 0.001664 3 1 0 -1.096718 -0.473878 -0.824037 4 7 0 -0.730938 0.000013 0.000000 5 5 0 0.936545 0.000038 0.000000 6 1 0 1.241385 0.583668 1.015173 7 1 0 1.241385 0.587219 -1.013124 8 1 0 1.241291 -1.171086 -0.002050 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4765859 17.5088162 17.5088072 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419055788 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000679 0.000000 -0.000008 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246889294 A.U. after 9 cycles NFock= 9 Conv=0.15D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053855 0.000008124 0.000006487 2 1 0.000046210 0.000000002 -0.000005945 3 1 0.000053843 -0.000008111 0.000006498 4 7 -0.000191567 -0.000000013 0.000000489 5 5 0.000067902 0.000000013 -0.000062773 6 1 -0.000012190 0.000095535 -0.000047628 7 1 -0.000012193 -0.000095542 -0.000047639 8 1 -0.000005859 -0.000000007 0.000150511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191567 RMS 0.000064295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149192 RMS 0.000047203 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.91D-06 DEPred=-7.15D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2343D-02 Trust test= 1.11D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05048 0.05423 0.06487 0.06604 Eigenvalues --- 0.08623 0.15587 0.16000 0.16000 0.16052 Eigenvalues --- 0.16184 0.18989 0.24876 0.26185 0.26296 Eigenvalues --- 0.43279 0.44481 0.44549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.37774138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20665 -0.24969 0.04303 Iteration 1 RMS(Cart)= 0.00023823 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92475 -0.00003 -0.00004 -0.00005 -0.00009 1.92466 R2 1.92472 -0.00002 0.00003 -0.00010 -0.00007 1.92465 R3 1.92474 -0.00003 -0.00004 -0.00005 -0.00009 1.92466 R4 3.15109 0.00004 0.00062 -0.00011 0.00050 3.15159 R5 2.28659 -0.00011 -0.00042 -0.00005 -0.00047 2.28612 R6 2.28659 -0.00011 -0.00042 -0.00005 -0.00047 2.28612 R7 2.28681 -0.00015 -0.00054 -0.00014 -0.00068 2.28613 A1 1.88236 0.00004 0.00012 0.00020 0.00032 1.88268 A2 1.88228 0.00005 0.00018 0.00022 0.00041 1.88268 A3 1.93813 -0.00004 -0.00006 -0.00020 -0.00027 1.93787 A4 1.88236 0.00004 0.00012 0.00020 0.00032 1.88268 A5 1.93819 -0.00004 -0.00028 -0.00018 -0.00047 1.93772 A6 1.93813 -0.00004 -0.00006 -0.00020 -0.00027 1.93787 A7 1.82548 0.00002 0.00013 -0.00010 0.00003 1.82551 A8 1.82548 0.00002 0.00013 -0.00010 0.00003 1.82551 A9 1.82535 0.00003 0.00037 -0.00016 0.00021 1.82556 A10 1.98770 -0.00002 -0.00020 0.00005 -0.00015 1.98755 A11 1.98752 -0.00002 -0.00015 0.00012 -0.00003 1.98749 A12 1.98752 -0.00002 -0.00015 0.00012 -0.00003 1.98749 D1 -1.04715 0.00000 0.00002 -0.00002 0.00001 -1.04715 D2 3.14146 0.00000 0.00013 0.00002 0.00015 -3.14157 D3 1.04715 0.00000 0.00007 0.00000 0.00008 1.04723 D4 1.04729 0.00000 -0.00005 -0.00002 -0.00007 1.04721 D5 -1.04728 0.00000 0.00005 0.00002 0.00007 -1.04721 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14146 0.00000 -0.00013 -0.00003 -0.00015 3.14157 D8 1.04716 0.00000 -0.00002 0.00001 -0.00001 1.04715 D9 -1.04715 0.00000 -0.00007 -0.00001 -0.00008 -1.04723 Item Value Threshold Converged? Maximum Force 0.000149 0.000015 NO RMS Force 0.000047 0.000010 NO Maximum Displacement 0.000611 0.000060 NO RMS Displacement 0.000238 0.000040 NO Predicted change in Energy=-1.579087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.043551 -0.823286 -0.454175 2 1 0 -0.939699 -0.000008 0.968021 3 1 0 -1.043552 0.823294 -0.454161 4 7 0 -0.644434 0.000000 -0.006723 5 5 0 1.018898 0.000001 -0.128020 6 1 0 1.365486 -1.013893 0.433602 7 1 0 1.365486 1.013886 0.433618 8 1 0 1.237829 0.000010 -1.317811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646577 0.000000 3 H 1.646581 1.646577 0.000000 4 N 1.018484 1.018483 1.018484 0.000000 5 B 2.244522 2.244417 2.244522 1.667750 0.000000 6 H 2.574479 2.574381 3.157030 2.293827 1.209761 7 H 3.157030 2.574382 2.574478 2.293827 1.209761 8 H 2.574564 3.157001 2.574565 2.293876 1.209766 6 7 8 6 H 0.000000 7 H 2.027779 0.000000 8 H 2.027744 2.027744 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096631 -0.823688 -0.474612 2 1 0 -1.096500 0.000796 0.950675 3 1 0 -1.096632 0.822892 -0.475990 4 7 0 -0.731118 0.000000 -0.000010 5 5 0 0.936632 0.000000 0.000001 6 1 0 1.241450 -1.013399 0.586202 7 1 0 1.241450 1.014379 0.584503 8 1 0 1.241525 -0.000981 -1.170714 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4946876 17.5060854 17.5060230 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421700006 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708021 -0.706191 0.000000 0.000000 Ang= -89.85 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246891014 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014808 0.000002311 -0.000000156 2 1 0.000009734 -0.000000009 -0.000004085 3 1 0.000014828 -0.000002325 -0.000000173 4 7 -0.000029808 0.000000019 0.000006453 5 5 -0.000019956 -0.000000021 -0.000007225 6 1 0.000004672 -0.000000931 0.000002764 7 1 0.000004678 0.000000948 0.000002776 8 1 0.000001044 0.000000007 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029808 RMS 0.000009138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013141 RMS 0.000006273 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.72D-07 DEPred=-1.58D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.44D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05085 0.05427 0.06451 0.06603 Eigenvalues --- 0.08605 0.13425 0.16000 0.16000 0.16070 Eigenvalues --- 0.16234 0.19456 0.25777 0.26185 0.26586 Eigenvalues --- 0.43305 0.44303 0.44549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.73998851D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18692 -0.21476 0.02879 -0.00095 Iteration 1 RMS(Cart)= 0.00005410 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92466 -0.00001 -0.00001 -0.00001 -0.00002 1.92463 R2 1.92465 -0.00001 -0.00001 0.00000 -0.00002 1.92464 R3 1.92466 -0.00001 -0.00001 -0.00001 -0.00002 1.92463 R4 3.15159 -0.00001 -0.00011 0.00002 -0.00008 3.15151 R5 2.28612 0.00000 -0.00003 0.00003 0.00001 2.28612 R6 2.28612 0.00000 -0.00003 0.00003 0.00001 2.28612 R7 2.28613 0.00000 -0.00005 0.00004 -0.00001 2.28612 A1 1.88268 0.00001 0.00003 0.00005 0.00008 1.88276 A2 1.88268 0.00001 0.00004 0.00004 0.00008 1.88276 A3 1.93787 -0.00001 -0.00006 -0.00006 -0.00011 1.93776 A4 1.88268 0.00001 0.00003 0.00005 0.00008 1.88276 A5 1.93772 0.00000 0.00001 -0.00002 -0.00001 1.93771 A6 1.93787 -0.00001 -0.00006 -0.00006 -0.00011 1.93776 A7 1.82551 0.00001 0.00003 0.00003 0.00005 1.82556 A8 1.82551 0.00001 0.00003 0.00003 0.00005 1.82556 A9 1.82556 0.00000 -0.00001 0.00003 0.00002 1.82559 A10 1.98755 -0.00001 -0.00002 -0.00004 -0.00006 1.98748 A11 1.98749 0.00000 -0.00001 -0.00001 -0.00002 1.98747 A12 1.98749 0.00000 -0.00001 -0.00001 -0.00002 1.98747 D1 -1.04715 0.00000 -0.00001 -0.00002 -0.00003 -1.04718 D2 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D3 1.04723 0.00000 -0.00001 -0.00001 -0.00002 1.04721 D4 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D5 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14157 0.00000 0.00001 0.00000 0.00001 3.14159 D8 1.04715 0.00000 0.00001 0.00003 0.00004 1.04718 D9 -1.04723 0.00000 0.00001 0.00001 0.00003 -1.04721 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000143 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-3.542315D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.043476 -0.823301 -0.454195 2 1 0 -0.939698 -0.000008 0.968038 3 1 0 -1.043476 0.823308 -0.454182 4 7 0 -0.644459 0.000000 -0.006704 5 5 0 1.018829 0.000001 -0.128018 6 1 0 1.365487 -1.013875 0.433600 7 1 0 1.365487 1.013868 0.433616 8 1 0 1.237770 0.000011 -1.317803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646609 1.646611 0.000000 4 N 1.018473 1.018474 1.018473 0.000000 5 B 2.244397 2.244363 2.244397 1.667706 0.000000 6 H 2.574412 2.574379 3.156976 2.293838 1.209765 7 H 3.156976 2.574379 2.574412 2.293838 1.209765 8 H 2.574441 3.156967 2.574441 2.293854 1.209762 6 7 8 6 H 0.000000 7 H 2.027743 0.000000 8 H 2.027730 2.027730 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096527 -0.822951 -0.475939 2 1 0 -1.096484 -0.000707 0.950679 3 1 0 -1.096527 0.823658 -0.474716 4 7 0 -0.731119 0.000000 -0.000003 5 5 0 0.936586 0.000000 -0.000001 6 1 0 1.241471 -1.014306 0.584601 7 1 0 1.241471 1.013436 0.586109 8 1 0 1.241498 0.000870 -1.170707 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4944646 17.5068799 17.5068601 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427549074 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000790 0.000001 0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246891063 A.U. after 6 cycles NFock= 6 Conv=0.92D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003458 0.000000144 -0.000000102 2 1 0.000002423 0.000000006 -0.000001413 3 1 0.000003448 -0.000000136 -0.000000092 4 7 -0.000008491 -0.000000012 0.000002372 5 5 -0.000002429 0.000000009 -0.000000878 6 1 0.000001086 -0.000001938 0.000001667 7 1 0.000001081 0.000001930 0.000001660 8 1 -0.000000576 -0.000000003 -0.000003214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008491 RMS 0.000002434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003317 RMS 0.000001708 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.81D-09 DEPred=-3.54D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.61D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05016 0.05428 0.06384 0.06602 Eigenvalues --- 0.08802 0.10272 0.16000 0.16000 0.16079 Eigenvalues --- 0.16300 0.18839 0.26177 0.26185 0.26300 Eigenvalues --- 0.42704 0.44146 0.44549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.15958663D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.36542 -0.37271 0.00250 0.00727 -0.00249 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R2 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R4 3.15151 0.00000 -0.00001 0.00000 -0.00001 3.15150 R5 2.28612 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28612 0.00000 0.00001 0.00000 0.00001 2.28614 R7 2.28612 0.00000 0.00001 0.00000 0.00001 2.28613 A1 1.88276 0.00000 0.00003 0.00000 0.00003 1.88279 A2 1.88276 0.00000 0.00002 0.00000 0.00003 1.88279 A3 1.93776 0.00000 -0.00003 0.00000 -0.00004 1.93772 A4 1.88276 0.00000 0.00003 0.00000 0.00003 1.88279 A5 1.93771 0.00000 -0.00001 0.00001 -0.00001 1.93770 A6 1.93776 0.00000 -0.00003 0.00000 -0.00004 1.93772 A7 1.82556 0.00000 0.00000 0.00000 0.00001 1.82557 A8 1.82556 0.00000 0.00000 0.00000 0.00001 1.82557 A9 1.82559 0.00000 0.00000 -0.00001 -0.00001 1.82557 A10 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A11 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -1.04718 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D9 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000051 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-3.050916D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(1,4,2) 107.8744 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.8743 -DE/DX = 0.0 ! ! A3 A(1,4,5) 111.0253 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.8744 -DE/DX = 0.0 ! ! A5 A(2,4,5) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,4,5) 111.0253 -DE/DX = 0.0 ! ! A7 A(4,5,6) 104.5971 -DE/DX = 0.0 ! ! A8 A(4,5,7) 104.5971 -DE/DX = 0.0 ! ! A9 A(4,5,8) 104.5983 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.8744 -DE/DX = 0.0 ! ! A11 A(6,5,8) 113.8735 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.8735 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) -59.9992 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -179.9995 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) 60.0006 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) 60.0002 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -60.0001 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) 179.9996 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) 59.9993 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) -60.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.043476 -0.823301 -0.454195 2 1 0 -0.939698 -0.000008 0.968038 3 1 0 -1.043476 0.823308 -0.454182 4 7 0 -0.644459 0.000000 -0.006704 5 5 0 1.018829 0.000001 -0.128018 6 1 0 1.365487 -1.013875 0.433600 7 1 0 1.365487 1.013868 0.433616 8 1 0 1.237770 0.000011 -1.317803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646609 1.646611 0.000000 4 N 1.018473 1.018474 1.018473 0.000000 5 B 2.244397 2.244363 2.244397 1.667706 0.000000 6 H 2.574412 2.574379 3.156976 2.293838 1.209765 7 H 3.156976 2.574379 2.574412 2.293838 1.209765 8 H 2.574441 3.156967 2.574441 2.293854 1.209762 6 7 8 6 H 0.000000 7 H 2.027743 0.000000 8 H 2.027730 2.027730 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096527 -0.822951 -0.475939 2 1 0 -1.096484 -0.000707 0.950679 3 1 0 -1.096527 0.823658 -0.474716 4 7 0 -0.731119 0.000000 -0.000003 5 5 0 0.936586 0.000000 -0.000001 6 1 0 1.241471 -1.014306 0.584601 7 1 0 1.241471 1.013436 0.586109 8 1 0 1.241498 0.000870 -1.170707 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4944646 17.5068799 17.5068601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76105 2.00520 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44822 2.69203 2.69204 Alpha virt. eigenvalues -- 2.72454 2.90677 2.90678 3.04081 3.16377 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40202 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418946 -0.021358 -0.021358 0.338530 -0.017553 -0.001442 2 H -0.021358 0.418945 -0.021358 0.338531 -0.017554 -0.001442 3 H -0.021358 -0.021358 0.418946 0.338530 -0.017553 0.003405 4 N 0.338530 0.338531 0.338530 6.475572 0.182974 -0.027571 5 B -0.017553 -0.017554 -0.017553 0.182974 3.582081 0.417381 6 H -0.001442 -0.001442 0.003405 -0.027571 0.417381 0.766688 7 H 0.003405 -0.001442 -0.001442 -0.027571 0.417381 -0.020034 8 H -0.001442 0.003405 -0.001442 -0.027569 0.417383 -0.020035 7 8 1 H 0.003405 -0.001442 2 H -0.001442 0.003405 3 H -0.001442 -0.001442 4 N -0.027571 -0.027569 5 B 0.417381 0.417383 6 H -0.020034 -0.020035 7 H 0.766688 -0.020035 8 H -0.020035 0.766681 Mulliken charges: 1 1 H 0.302271 2 H 0.302272 3 H 0.302271 4 N -0.591426 5 B 0.035461 6 H -0.116951 7 H -0.116951 8 H -0.116947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315387 5 B -0.315387 Electronic spatial extent (au): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1083 YY= -15.5736 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3565 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3855 YYY= 0.0035 ZZZ= 1.5915 XYY= -8.1061 XXY= 0.0000 XXZ= -0.0001 XZZ= -8.1061 YZZ= -0.0035 YYZ= -1.5915 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6757 YYYY= -34.2847 ZZZZ= -34.2844 XXXY= 0.0000 XXXZ= 0.0003 YYYX= -0.0017 YYYZ= 0.0000 ZZZX= -0.7837 ZZZY= 0.0000 XXYY= -23.5138 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.7837 ZZXY= 0.0017 N-N= 4.044275490735D+01 E-N=-2.729732530134D+02 KE= 8.236809429204D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EM1112|14 -Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||Ammonia borane frequency||0,1|H,-1.0434757 747,-0.8233010889,-0.4541946402|H,-0.9396983148,-0.0000077187,0.968037 7172|H,-1.043475861,0.8233083528,-0.4541815392|N,-0.6444589965,0.00000 00949,-0.0067043234|B,1.0188285077,0.0000011323,-0.12801825|H,1.365486 8101,-1.0138750484,0.4335996535|H,1.3654868088,1.0138680392,0.43361641 4|H,1.2377701604,0.0000109596,-1.317803472||Version=EM64W-G09RevD.01|S tate=1-A|HF=-83.2246891|RMSD=9.224e-010|RMSF=2.434e-006|Dipole=-2.1835 14,-0.0000014,0.1592682|Quadrupole=-0.2629572,0.1325262,0.130431,-0.00 00003,0.0288669,0.|PG=C01 [X(B1H6N1)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 15:46:42 2014.