Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 604. 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 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1 Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 0.44376 -0.84081 H -1.09677 -0.9501 0.03617 H -1.09676 0.50633 0.80474 H 1.24186 -0.54677 1.03549 H 1.24174 -0.62341 -0.99128 H 1.24175 1.17018 -0.04426 N -0.73127 -0.00001 0. B 0.93678 0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.2101 estimate D2E/DX2 ! ! R5 R(5,8) 1.2101 estimate D2E/DX2 ! ! R6 R(6,8) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8707 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8663 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0335 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.869 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0286 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0273 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8703 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8726 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.6022 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8747 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5969 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.598 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9885 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9906 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0104 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9843 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0136 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9853 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0137 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9884 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9874 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 -1.096868 0.443755 -0.840814 2 1 0 -1.096772 -0.950097 0.036171 3 1 0 -1.096759 0.506332 0.804742 4 1 0 1.241864 -0.546766 1.035487 5 1 0 1.241742 -0.623412 -0.991279 6 1 0 1.241752 1.170180 -0.044259 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646745 1.646781 0.000000 4 H 3.157737 2.574981 2.575154 0.000000 5 H 2.574992 2.575078 3.157626 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028255 7 N 1.018605 1.018614 1.018613 2.294435 2.294349 8 B 2.244905 2.244852 2.244834 1.210080 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 0.441911 -0.841785 2 1 0 -1.096772 -0.950015 0.038254 3 1 0 -1.096759 0.508095 0.803630 4 1 0 1.241864 -0.544495 1.036683 5 1 0 1.241742 -0.625584 -0.989910 6 1 0 1.241752 1.170080 -0.046824 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667712 17.4992919 17.4991825 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 40.4347220282 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= 8.41D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889053 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** 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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418966 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021356 0.418975 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766710 -0.020040 -0.020038 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766723 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020038 -0.020034 0.766718 7 N 0.338486 0.338482 0.338481 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017537 0.417340 0.417339 0.417339 7 8 1 H 0.338486 -0.017533 2 H 0.338482 -0.017536 3 H 0.338481 -0.017537 4 H -0.027538 0.417340 5 H -0.027547 0.417339 6 H -0.027546 0.417339 7 N 6.475910 0.182854 8 B 0.182854 3.582109 Mulliken charges: 1 1 H 0.302276 2 H 0.302278 3 H 0.302274 4 H -0.116953 5 H -0.116962 6 H -0.116960 7 N -0.591581 8 B 0.035627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315248 8 B -0.315248 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3944 YYY= -1.5805 ZZZ= -0.1907 XYY= -8.1090 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5803 YYZ= 0.1914 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7250 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0005 YYYX= 0.7786 YYYZ= -0.0001 ZZZX= 0.0948 ZZZY= 0.0000 XXYY= -23.5238 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.0946 ZZXY= -0.7786 N-N= 4.043472202825D+01 E-N=-2.729558879085D+02 KE= 8.236626880144D+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 0.000055594 -0.000049711 0.000084212 2 1 0.000052509 0.000107318 -0.000006771 3 1 0.000052826 -0.000058683 -0.000086253 4 1 -0.000052870 0.000062194 -0.000113164 5 1 -0.000043565 0.000069316 0.000105845 6 1 -0.000044863 -0.000125911 0.000003168 7 7 -0.000059894 -0.000001548 0.000017160 8 5 0.000040263 -0.000002974 -0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125911 RMS 0.000065010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138223 RMS 0.000062066 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05426 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44560 0.44561 RFO step: Lambda=-3.89322485D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033074 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92490 -0.00012 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00058 -0.00058 2.28614 R5 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R6 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R7 3.15216 -0.00010 0.00000 -0.00051 -0.00051 3.15164 A1 1.88270 0.00001 0.00000 0.00005 0.00005 1.88274 A2 1.88262 0.00002 0.00000 0.00012 0.00012 1.88274 A3 1.93790 -0.00002 0.00000 -0.00012 -0.00012 1.93778 A4 1.88267 0.00001 0.00000 0.00007 0.00007 1.88274 A5 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93775 A6 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A7 1.98741 0.00002 0.00000 0.00012 0.00012 1.98753 A8 1.98745 0.00002 0.00000 0.00009 0.00009 1.98754 A9 1.82565 -0.00003 0.00000 -0.00018 -0.00018 1.82547 A10 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A11 1.82556 -0.00001 0.00000 -0.00007 -0.00007 1.82549 A12 1.82558 -0.00002 0.00000 -0.00010 -0.00010 1.82548 D1 -3.14139 0.00000 0.00000 -0.00013 -0.00013 -3.14152 D2 -1.04703 0.00000 0.00000 -0.00012 -0.00012 -1.04715 D3 1.04738 0.00000 0.00000 -0.00011 -0.00011 1.04727 D4 -1.04692 0.00000 0.00000 -0.00019 -0.00019 -1.04712 D5 1.04744 0.00000 0.00000 -0.00018 -0.00018 1.04726 D6 -3.14134 0.00000 0.00000 -0.00017 -0.00017 -3.14151 D7 1.04744 0.00000 0.00000 -0.00017 -0.00017 1.04726 D8 -3.14139 0.00000 0.00000 -0.00016 -0.00016 -3.14155 D9 -1.04698 0.00000 0.00000 -0.00015 -0.00015 -1.04713 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.000695 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.946612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096558 0.443767 -0.840685 2 1 0 -1.096490 -0.949991 0.036085 3 1 0 -1.096477 0.506194 0.804728 4 1 0 1.241496 -0.546576 1.035291 5 1 0 1.241459 -0.623327 -0.991045 6 1 0 1.241460 1.169925 -0.044333 7 7 0 -0.731097 -0.000006 0.000024 8 5 0 0.936682 0.000012 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646599 0.000000 3 H 1.646597 1.646599 0.000000 4 H 3.156986 2.574362 2.574414 0.000000 5 H 2.574417 2.574434 3.156987 2.027788 0.000000 6 H 2.574453 3.156980 2.574373 2.027797 2.027810 7 N 1.018473 1.018472 1.018475 2.293827 2.293844 8 B 2.244480 2.244460 2.244457 1.209774 1.209775 6 7 8 6 H 0.000000 7 N 2.293836 0.000000 8 B 1.209772 1.667779 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 -1.096564 0.216464 -0.925685 2 1 0 -1.096533 -0.909906 0.275389 3 1 0 -1.096532 0.693440 0.650315 4 1 0 1.241426 -0.266656 1.139977 5 1 0 1.241449 -0.853932 -0.800908 6 1 0 1.241436 1.120582 -0.339054 7 7 0 -0.731131 -0.000001 -0.000002 8 5 0 0.936647 0.000003 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920829 17.5059864 17.5059527 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 40.4420862231 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: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991961 0.126546 0.000011 0.000002 Ang= 14.54 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890648 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005712 0.000000537 -0.000001275 2 1 0.000004728 -0.000000853 -0.000000515 3 1 0.000005440 -0.000000677 -0.000000569 4 1 0.000006883 0.000002609 -0.000003104 5 1 0.000006131 0.000003789 0.000003619 6 1 0.000007227 -0.000004278 -0.000000539 7 7 -0.000006869 0.000000659 0.000002329 8 5 -0.000029252 -0.000001786 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029252 RMS 0.000007071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011224 RMS 0.000005391 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.59D-07 DEPred=-1.95D-07 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05426 0.05428 0.06602 0.06604 Eigenvalues --- 0.15639 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16327 0.19333 0.23911 0.23944 0.24044 Eigenvalues --- 0.44473 0.44561 0.44630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02684762D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01676 -0.01676 Iteration 1 RMS(Cart)= 0.00003971 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 1.92463 0.00000 0.00000 0.00000 -0.00001 1.92463 R2 1.92463 0.00000 0.00000 0.00000 -0.00001 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28613 R5 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R7 3.15164 -0.00001 -0.00001 -0.00004 -0.00005 3.15159 A1 1.88274 0.00000 0.00000 0.00003 0.00003 1.88277 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A3 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A4 1.88274 0.00000 0.00000 0.00003 0.00003 1.88278 A5 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 A6 1.93775 0.00000 0.00000 -0.00002 -0.00002 1.93772 A7 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A8 1.98754 -0.00001 0.00000 -0.00006 -0.00005 1.98749 A9 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98756 -0.00001 0.00000 -0.00007 -0.00006 1.98750 A11 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 A12 1.82548 0.00001 0.00000 0.00007 0.00007 1.82555 D1 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D2 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D3 1.04727 0.00000 0.00000 -0.00005 -0.00005 1.04722 D4 -1.04712 0.00000 0.00000 -0.00006 -0.00006 -1.04718 D5 1.04726 0.00000 0.00000 -0.00004 -0.00005 1.04721 D6 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D7 1.04726 0.00000 0.00000 -0.00005 -0.00005 1.04721 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D9 -1.04713 0.00000 0.00000 -0.00005 -0.00005 -1.04718 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.577416D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096545 0.443795 -0.840680 2 1 0 -1.096490 -0.950001 0.036055 3 1 0 -1.096477 0.506172 0.804750 4 1 0 1.241523 -0.546540 1.035280 5 1 0 1.241472 -0.623325 -0.991010 6 1 0 1.241484 1.169892 -0.044359 7 7 0 -0.731122 -0.000007 0.000027 8 5 0 0.936628 0.000010 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156984 2.574400 2.574411 0.000000 5 H 2.574426 2.574421 3.156980 2.027744 0.000000 6 H 2.574436 3.156982 2.574407 2.027747 2.027751 7 N 1.018470 1.018469 1.018469 2.293856 2.293863 8 B 2.244424 2.244413 2.244410 1.209765 1.209764 6 7 8 6 H 0.000000 7 N 2.293863 0.000000 8 B 1.209763 1.667750 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 -1.096529 0.194380 -0.930584 2 1 0 -1.096514 -0.903103 0.296959 3 1 0 -1.096511 0.708723 0.633635 4 1 0 1.241473 -0.239392 1.145984 5 1 0 1.241482 -0.872759 -0.780306 6 1 0 1.241482 1.112147 -0.365670 7 7 0 -0.731136 0.000000 -0.000001 8 5 0 0.936614 0.000001 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938386 17.5062848 17.5062738 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 40.4423981731 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: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011912 0.000000 0.000001 Ang= 1.37 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890521 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002053 0.000000664 -0.000001121 2 1 0.000001440 -0.000001123 -0.000000073 3 1 0.000001254 0.000000491 0.000000839 4 1 0.000001774 -0.000000502 0.000001468 5 1 0.000001718 -0.000000400 -0.000001712 6 1 0.000001891 0.000001655 -0.000000289 7 7 0.000003211 -0.000000014 0.000000356 8 5 -0.000013341 -0.000000773 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013341 RMS 0.000003021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007958 RMS 0.000002013 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.27D-08 DEPred=-2.58D-09 R=-4.92D+00 Trust test=-4.92D+00 RLast= 2.36D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.05413 0.05428 0.06527 0.06603 Eigenvalues --- 0.10606 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16311 0.20306 0.23944 0.23953 0.25807 Eigenvalues --- 0.44560 0.44578 0.44891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.19267113D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.33341 -0.33598 0.00257 Iteration 1 RMS(Cart)= 0.00001874 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 -0.00001 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15159 -0.00001 -0.00002 -0.00005 -0.00006 3.15153 A1 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A2 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A3 1.93774 0.00000 -0.00001 -0.00001 -0.00003 1.93772 A4 1.88278 0.00000 0.00001 0.00001 0.00002 1.88279 A5 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A7 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98748 A8 1.98749 0.00000 -0.00002 0.00000 -0.00002 1.98747 A9 1.82554 0.00000 0.00002 0.00000 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98747 A11 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A12 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 D1 -3.14158 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D2 -1.04719 0.00000 -0.00001 0.00001 -0.00001 -1.04720 D3 1.04722 0.00000 -0.00002 0.00000 -0.00002 1.04720 D4 -1.04718 0.00000 -0.00002 0.00000 -0.00002 -1.04720 D5 1.04721 0.00000 -0.00002 0.00000 -0.00001 1.04720 D6 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D7 1.04721 0.00000 -0.00002 0.00000 -0.00001 1.04720 D8 -3.14159 0.00000 -0.00001 0.00001 -0.00001 -3.14159 D9 -1.04718 0.00000 -0.00002 0.00000 -0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.714510D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096520 0.443805 -0.840682 2 1 0 -1.096475 -0.950007 0.036046 3 1 0 -1.096465 0.506168 0.804759 4 1 0 1.241521 -0.546531 1.035282 5 1 0 1.241462 -0.623325 -0.991006 6 1 0 1.241477 1.169887 -0.044368 7 7 0 -0.731122 -0.000008 0.000029 8 5 0 0.936596 0.000008 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574391 2.574392 0.000000 5 H 2.574397 2.574394 3.156965 2.027743 0.000000 6 H 2.574401 3.156967 2.574395 2.027742 2.027741 7 N 1.018470 1.018469 1.018469 2.293852 2.293853 8 B 2.244376 2.244372 2.244372 1.209768 1.209767 6 7 8 6 H 0.000000 7 N 2.293855 0.000000 8 B 1.209767 1.667718 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 -1.096497 -0.838391 -0.448205 2 1 0 -1.096492 0.031040 0.950171 3 1 0 -1.096491 0.807353 -0.501967 4 1 0 1.241477 1.032443 0.551946 5 1 0 1.241479 -0.994219 0.618148 6 1 0 1.241483 -0.038222 -1.170092 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936589 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937067 17.5067805 17.5067782 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 40.4426939192 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: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.800367 0.599511 0.000000 0.000000 Ang= 73.67 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891069 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000295 -0.000000207 0.000000171 2 1 -0.000000049 -0.000000239 0.000000050 3 1 -0.000000490 0.000000116 0.000000243 4 1 0.000000486 -0.000000475 0.000000986 5 1 0.000000474 -0.000000632 -0.000001126 6 1 -0.000000277 0.000001100 0.000000019 7 7 0.000002850 0.000000257 -0.000000478 8 5 -0.000002699 0.000000081 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000000933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002016 RMS 0.000000589 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.48D-08 DEPred=-4.71D-10 R= 1.16D+02 Trust test= 1.16D+02 RLast= 1.03D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00231 0.05412 0.05428 0.06478 0.06605 Eigenvalues --- 0.09830 0.16000 0.16000 0.16000 0.16137 Eigenvalues --- 0.16428 0.21102 0.23935 0.23963 0.24477 Eigenvalues --- 0.44462 0.44562 0.44632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.21671435D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.27937 -0.37469 0.09294 0.00238 Iteration 1 RMS(Cart)= 0.00000633 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15153 0.00000 -0.00001 0.00000 -0.00002 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.668853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096516 0.443800 -0.840684 2 1 0 -1.096472 -0.950006 0.036052 3 1 0 -1.096462 0.506174 0.804756 4 1 0 1.241521 -0.546537 1.035282 5 1 0 1.241461 -0.623324 -0.991011 6 1 0 1.241470 1.169889 -0.044363 7 7 0 -0.731118 -0.000007 0.000029 8 5 0 0.936591 0.000006 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574386 2.574395 0.000000 5 H 2.574392 2.574396 3.156965 2.027748 0.000000 6 H 2.574395 3.156960 2.574383 2.027746 2.027746 7 N 1.018470 1.018469 1.018469 2.293851 2.293852 8 B 2.244369 2.244364 2.244366 1.209772 1.209771 6 7 8 6 H 0.000000 7 N 2.293846 0.000000 8 B 1.209769 1.667709 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 -1.096494 -0.680683 -0.663669 2 1 0 -1.096488 -0.234414 0.921326 3 1 0 -1.096490 0.915097 -0.257653 4 1 0 1.241478 0.838225 0.817290 5 1 0 1.241480 -1.126907 0.317276 6 1 0 1.241473 0.288684 -1.134569 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935235 17.5069003 17.5068973 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 40.4427504895 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: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990090 -0.140437 -0.000001 0.000000 Ang= -16.15 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890783 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000246 -0.000000111 0.000000139 2 1 -0.000000765 -0.000000036 0.000000117 3 1 -0.000000481 -0.000000370 0.000000003 4 1 0.000000038 0.000000103 -0.000000382 5 1 0.000000182 0.000000126 0.000000039 6 1 0.000000651 0.000000624 -0.000000189 7 7 0.000002246 0.000000042 -0.000000088 8 5 -0.000001626 -0.000000378 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000861 RMS 0.000000384 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= 2.86D-08 DEPred=-2.67D-11 R=-1.07D+03 Trust test=-1.07D+03 RLast= 3.70D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Eigenvalues --- 0.00241 0.05114 0.05430 0.05497 0.06701 Eigenvalues --- 0.06826 0.14398 0.16000 0.16004 0.16042 Eigenvalues --- 0.17473 0.21316 0.23191 0.23967 0.32336 Eigenvalues --- 0.44422 0.44823 0.45100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.17334703D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.65923 0.56129 -0.27670 0.05404 0.00213 Iteration 1 RMS(Cart)= 0.00000181 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 -0.00001 -0.00001 3.15150 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.504571D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.876 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.876 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.023 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8761 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0228 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8739 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8738 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8739 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5975 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9994 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9993 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0007 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9994 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0007 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9993 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0006 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9993 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096516 0.443800 -0.840684 2 1 0 -1.096472 -0.950006 0.036052 3 1 0 -1.096462 0.506174 0.804756 4 1 0 1.241521 -0.546537 1.035282 5 1 0 1.241461 -0.623324 -0.991011 6 1 0 1.241470 1.169889 -0.044363 7 7 0 -0.731118 -0.000007 0.000029 8 5 0 0.936591 0.000006 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574386 2.574395 0.000000 5 H 2.574392 2.574396 3.156965 2.027748 0.000000 6 H 2.574395 3.156960 2.574383 2.027746 2.027746 7 N 1.018470 1.018469 1.018469 2.293851 2.293852 8 B 2.244369 2.244364 2.244366 1.209772 1.209771 6 7 8 6 H 0.000000 7 N 2.293846 0.000000 8 B 1.209769 1.667709 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 -1.096494 -0.680683 -0.663669 2 1 0 -1.096488 -0.234414 0.921326 3 1 0 -1.096490 0.915097 -0.257653 4 1 0 1.241478 0.838225 0.817290 5 1 0 1.241480 -1.126907 0.317276 6 1 0 1.241473 0.288684 -1.134569 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935235 17.5069003 17.5068973 ********************************************************************** 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 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418939 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338533 0.338532 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017554 2 H 0.338532 -0.017554 3 H 0.338533 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475569 0.182975 8 B 0.182975 3.582089 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116949 6 H -0.116950 7 N -0.591429 8 B 0.035455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315394 8 B -0.315394 Electronic spatial extent (au): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= 1.0819 ZZZ= 1.1673 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.0819 YYZ= -1.1673 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6762 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.5327 YYYZ= 0.0000 ZZZX= -0.5748 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.5748 ZZXY= 0.5327 N-N= 4.044275048949D+01 E-N=-2.729732346877D+02 KE= 8.236808827770D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JYN111|23 -Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine o pt=vtight||NH3BH3 frequency||0,1|H,-1.0965163869,0.4438004672,-0.84068 4427|H,-1.0964722138,-0.9500063141,0.0360516776|H,-1.0964622862,0.5061 741817,0.8047557231|H,1.2415212862,-0.546536961,1.0352821936|H,1.24146 13554,-0.6233235967,-0.9910109681|H,1.2414698658,1.1698887158,-0.04436 34512|N,-0.7311184895,-0.0000069507,0.0000292845|B,0.9365908689,0.0000 064569,-0.0000220327||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689 1|RMSD=7.270e-009|RMSF=6.484e-007|Dipole=-2.1892882,-0.0000189,0.00006 73|Quadrupole=-0.2652088,0.1326058,0.132603,-0.0000068,0.000015,0.0000 03|PG=C01 [X(B1H6N1)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 16:35:00 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0965163869,0.4438004672,-0.840684427 H,0,-1.0964722138,-0.9500063141,0.0360516776 H,0,-1.0964622862,0.5061741817,0.8047557231 H,0,1.2415212862,-0.546536961,1.0352821936 H,0,1.2414613554,-0.6233235967,-0.9910109681 H,0,1.2414698658,1.1698887158,-0.0443634512 N,0,-0.7311184895,-0.0000069507,0.0000292845 B,0,0.9365908689,0.0000064569,-0.0000220327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.876 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.876 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.023 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8761 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0228 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8739 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8738 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5974 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8739 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5975 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5973 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9994 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9993 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0007 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9994 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0007 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9993 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0006 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -179.9993 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096516 0.443800 -0.840684 2 1 0 -1.096472 -0.950006 0.036052 3 1 0 -1.096462 0.506174 0.804756 4 1 0 1.241521 -0.546537 1.035282 5 1 0 1.241461 -0.623324 -0.991011 6 1 0 1.241470 1.169889 -0.044363 7 7 0 -0.731118 -0.000007 0.000029 8 5 0 0.936591 0.000006 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574386 2.574395 0.000000 5 H 2.574392 2.574396 3.156965 2.027748 0.000000 6 H 2.574395 3.156960 2.574383 2.027746 2.027746 7 N 1.018470 1.018469 1.018469 2.293851 2.293852 8 B 2.244369 2.244364 2.244366 1.209772 1.209771 6 7 8 6 H 0.000000 7 N 2.293846 0.000000 8 B 1.209769 1.667709 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 -1.096494 -0.680683 -0.663669 2 1 0 -1.096488 -0.234414 0.921326 3 1 0 -1.096490 0.915097 -0.257653 4 1 0 1.241478 0.838225 0.817290 5 1 0 1.241480 -1.126907 0.317276 6 1 0 1.241473 0.288684 -1.134569 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935235 17.5069003 17.5068973 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 40.4427504895 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: "\\ic.ac.uk\homes\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890783 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.36D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.56D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.63D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (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 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418939 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017554 2 H 0.338533 -0.017554 3 H 0.338533 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475568 0.182975 8 B 0.182975 3.582089 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116949 6 H -0.116950 7 N -0.591428 8 B 0.035455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315394 8 B -0.315394 APT charges: 1 1 H 0.180656 2 H 0.180657 3 H 0.180658 4 H -0.235328 5 H -0.235332 6 H -0.235334 7 N -0.363351 8 B 0.527374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178620 8 B -0.178620 Electronic spatial extent (au): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= 1.0819 ZZZ= 1.1673 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.0819 YYZ= -1.1673 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6762 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.5327 YYYZ= 0.0000 ZZZX= -0.5748 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.5748 ZZXY= 0.5327 N-N= 4.044275048949D+01 E-N=-2.729732307815D+02 KE= 8.236808659837D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7651 -0.6319 -0.0006 -0.0003 0.0002 5.0677 Low frequencies --- 263.4977 632.9696 638.4423 Diagonal vibrational polarizability: 5.0239603 2.5456205 2.5456388 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.4977 632.9696 638.4423 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0116 3.5469 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.31 -0.32 0.36 0.00 0.00 0.56 -0.16 -0.07 2 1 0.00 -0.43 -0.11 0.36 0.00 0.00 -0.12 -0.19 -0.09 3 1 0.00 0.12 0.43 0.36 0.00 0.00 -0.43 -0.16 -0.10 4 1 0.00 0.25 -0.26 -0.29 -0.02 -0.02 0.44 -0.11 -0.04 5 1 0.00 0.10 0.35 -0.29 0.03 -0.01 -0.34 -0.10 -0.08 6 1 0.00 -0.35 -0.09 -0.29 -0.01 0.03 -0.10 -0.14 -0.06 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.04 0.02 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.03 0.01 4 5 6 A A A Frequencies -- 638.4629 1069.1723 1069.1730 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5463 40.5086 40.5078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.10 0.18 0.06 0.08 -0.10 -0.44 0.06 0.04 2 1 0.57 -0.09 0.15 -0.41 0.06 -0.05 0.17 0.11 0.05 3 1 -0.39 -0.07 0.18 0.36 0.03 -0.09 0.27 0.07 0.09 4 1 -0.14 -0.08 0.13 -0.08 -0.11 0.12 0.62 -0.04 -0.01 5 1 -0.31 -0.04 0.13 -0.50 0.00 0.11 -0.38 -0.06 -0.12 6 1 0.45 -0.06 0.09 0.58 -0.07 0.02 -0.24 -0.15 -0.05 7 7 0.00 0.02 -0.04 0.00 -0.06 0.08 0.00 -0.08 -0.06 8 5 0.00 0.01 -0.03 0.00 0.08 -0.11 0.00 0.11 0.08 7 8 9 A A A Frequencies -- 1196.1982 1203.5360 1203.5650 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9610 3.4669 3.4673 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 3 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 4 1 0.55 -0.12 -0.12 0.28 -0.13 -0.05 -0.02 -0.52 0.54 5 1 0.55 0.17 -0.05 -0.12 0.13 0.67 0.25 0.20 0.28 6 1 0.55 -0.04 0.17 -0.16 0.62 0.08 -0.23 -0.38 -0.21 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1328.7609 1676.0399 1676.0438 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7470 1.7470 IR Inten -- 113.6314 27.5669 27.5666 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.15 -0.15 0.19 0.32 -0.47 0.22 -0.42 0.27 2 1 0.53 -0.05 0.21 0.09 0.67 0.22 -0.27 0.27 -0.08 3 1 0.53 0.20 -0.06 -0.28 -0.10 0.18 0.06 0.23 0.70 4 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2471.9521 2532.0511 2532.0535 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2013 231.2562 231.2532 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.15 -0.40 -0.39 0.13 0.34 0.34 -0.17 -0.45 -0.42 5 1 -0.15 0.54 -0.15 -0.21 0.75 -0.21 -0.03 0.11 -0.01 6 1 -0.15 -0.14 0.54 0.08 0.06 -0.29 0.20 0.18 -0.70 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 -0.10 0.01 0.00 0.01 0.10 16 17 18 A A A Frequencies -- 3464.1085 3581.1579 3581.1623 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5115 27.9583 27.9596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.39 -0.38 0.28 0.54 0.52 0.05 0.09 0.11 2 1 -0.18 -0.14 0.53 -0.18 -0.13 0.48 0.22 0.13 -0.57 3 1 -0.18 0.53 -0.15 -0.09 0.24 -0.08 -0.27 0.69 -0.19 4 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 7 0.04 0.00 0.00 0.00 -0.05 -0.07 0.00 -0.07 0.05 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55647 103.08742 103.08744 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49352 17.50690 17.50690 Zero-point vibrational energy 183975.8 (Joules/Mol) 43.97126 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.11 910.70 918.57 918.60 1538.30 (Kelvin) 1538.30 1721.06 1731.62 1731.66 1911.79 2411.44 2411.45 3556.58 3643.05 3643.06 4984.07 5152.48 5152.49 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.378809D-21 -21.421580 -49.325011 Total V=0 0.644974D+11 10.809542 24.889891 Vib (Bot) 0.962812D-32 -32.016458 -73.720620 Vib (Bot) 1 0.735854D+00 -0.133208 -0.306724 Vib (V=0) 0.163932D+01 0.214664 0.494282 Vib (V=0) 1 0.138965D+01 0.142906 0.329054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578276D+04 3.762135 8.662636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000238 -0.000000129 0.000000172 2 1 -0.000000757 0.000000003 0.000000116 3 1 -0.000000472 -0.000000391 -0.000000033 4 1 0.000000042 0.000000104 -0.000000385 5 1 0.000000186 0.000000128 0.000000042 6 1 0.000000655 0.000000626 -0.000000189 7 7 0.000002236 0.000000042 -0.000000085 8 5 -0.000001650 -0.000000384 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002236 RMS 0.000000650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000865 RMS 0.000000387 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08083 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 58.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000592 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 -0.00001 -0.00001 3.15150 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A6 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 -0.00001 -0.00001 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.107049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JYN111|23 -Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 frequency||0,1|H,-1.0965163869,0.4438004672,-0.8 40684427|H,-1.0964722138,-0.9500063141,0.0360516776|H,-1.0964622862,0. 5061741817,0.8047557231|H,1.2415212862,-0.546536961,1.0352821936|H,1.2 414613554,-0.6233235967,-0.9910109681|H,1.2414698658,1.1698887158,-0.0 443634512|N,-0.7311184895,-0.0000069507,0.0000292845|B,0.9365908689,0. 0000064569,-0.0000220327||Version=EM64W-G09RevD.01|State=1-A|HF=-83.22 46891|RMSD=3.815e-009|RMSF=6.502e-007|ZeroPoint=0.0700727|Thermal=0.07 39169|Dipole=-2.1892884,-0.000019,0.0000673|DipoleDeriv=0.166157,0.028 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 16:35:27 2014.