Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=H:\3rdyearinorganiccomp\AMMONIABORANE_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 o pt=tight ---------------------------------------------------------------------- 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-freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.1153 0.35595 H -1.24148 -0.24939 -1.14385 H -1.24148 -0.86591 0.7879 H 1.0965 -0.90567 -0.28905 H 1.09651 0.70315 -0.63981 H 1.09651 0.20251 0.92885 B -0.93659 0. 0. N 0.73112 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 estimate D2E/DX2 ! ! R2 R(2,7) 1.2098 estimate D2E/DX2 ! ! R3 R(3,7) 1.2098 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8741 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.874 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.874 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5972 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8749 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8749 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0237 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8747 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.024 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0241 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9999 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241476 1.115295 0.355950 2 1 0 -1.241479 -0.249385 -1.143849 3 1 0 -1.241479 -0.865909 0.787899 4 1 0 1.096503 -0.905667 -0.289047 5 1 0 1.096509 0.703153 -0.639805 6 1 0 1.096510 0.202510 0.928850 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574408 1.646611 1.646609 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.323362 1.087668 1.274466 2 1 0 -1.134704 -0.320915 1.233415 3 1 0 0.814715 -0.878743 1.214868 4 1 0 -0.262664 -0.880575 -1.123252 5 1 0 -0.661661 0.716232 -1.074859 6 1 0 0.921344 0.263253 -1.089922 7 5 0 0.000848 -0.028162 0.936165 8 7 0 -0.000662 0.021984 -0.730792 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939708 17.5068096 17.5068068 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 40.4427085902 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 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) = -83.2246890791 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 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 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338532 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338532 7 B 3.582083 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035462 8 N -0.591429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= 0.1673 Z= -5.5621 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5740 ZZ= -16.1079 XY= 0.0000 XZ= -0.0005 YZ= 0.0161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1778 ZZ= -0.3561 XY= 0.0000 XZ= -0.0005 YZ= 0.0161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1594 YYY= -0.3339 ZZZ= -18.3825 XYY= -1.1876 XXY= 1.3096 XXZ= -8.0715 XZZ= -0.0031 YZZ= 0.0646 YYZ= -8.1281 XYZ= -0.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2869 YYYY= -34.4133 ZZZZ= -106.6107 XXXY= 0.0171 XXXZ= -0.6144 YYYX= -0.0510 YYYZ= 1.6126 ZZZX= -0.0311 ZZZY= 1.0873 XXYY= -11.4066 XXZZ= -23.5336 YYZZ= -23.4834 XXYZ= -0.1609 YYXZ= 0.5690 ZZXY= 0.0362 N-N= 4.044270859023D+01 E-N=-2.729731534148D+02 KE= 8.236808925681D+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 -0.000000828 0.000001097 0.000000203 2 1 -0.000000487 0.000000053 -0.000000559 3 1 -0.000000460 -0.000000095 0.000000100 4 1 -0.000001396 -0.000000011 0.000000065 5 1 -0.000001624 0.000000532 -0.000000733 6 1 -0.000001570 0.000000130 0.000001510 7 5 0.000003606 -0.000000821 0.000000348 8 7 0.000002759 -0.000000884 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001957 RMS 0.000000932 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 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000621 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 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A8 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93774 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-7.029284D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8741 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241476 1.115295 0.355950 2 1 0 -1.241479 -0.249385 -1.143849 3 1 0 -1.241479 -0.865909 0.787899 4 1 0 1.096503 -0.905667 -0.289047 5 1 0 1.096509 0.703153 -0.639805 6 1 0 1.096510 0.202510 0.928850 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574408 1.646611 1.646609 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 1.241476 1.125498 -0.322238 2 1 0 1.241479 -0.283683 1.135829 3 1 0 1.241479 -0.841815 -0.813592 4 1 0 -1.096503 -0.913952 0.261671 5 1 0 -1.096509 0.683588 0.660668 6 1 0 -1.096510 0.230361 -0.922338 7 5 0 0.936589 0.000001 0.000000 8 7 0 -0.731123 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939708 17.5068096 17.5068068 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CN1311|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9 opt=tight||ammonia borane-freq||0,1|H,-1.241476,1.115295,0 .35595|H,-1.241479,-0.249385,-1.143849|H,-1.241479,-0.865909,0.787899| H,1.096503,-0.905667,-0.289047|H,1.096509,0.703153,-0.639805|H,1.09651 ,0.20251,0.92885|B,-0.936589,0.000001,0.|N,0.731123,0.,0.||Version=EM6 4W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=3.530e-010|RMSF=1.224e-006 |Dipole=2.1893017,-0.0000017,-0.0000009|Quadrupole=-0.265097,0.1325543 ,0.1325427,0.0000026,0.0000021,0.0000031|PG=C01 [X(B1H6N1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 18:27:38 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=10,10=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=2,6=9,98=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=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearinorganiccomp\AMMONIABORANE_freq.chk" ------------------- ammonia borane-freq ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.241476,1.115295,0.35595 H,0,-1.241479,-0.249385,-1.143849 H,0,-1.241479,-0.865909,0.787899 H,0,1.096503,-0.905667,-0.289047 H,0,1.096509,0.703153,-0.639805 H,0,1.09651,0.20251,0.92885 B,0,-0.936589,0.000001,0. N,0,0.731123,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8741 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.874 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5972 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.874 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5972 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8749 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8749 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0237 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8747 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.024 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0241 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0 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 -1.241476 1.115295 0.355950 2 1 0 -1.241479 -0.249385 -1.143849 3 1 0 -1.241479 -0.865909 0.787899 4 1 0 1.096503 -0.905667 -0.289047 5 1 0 1.096509 0.703153 -0.639805 6 1 0 1.096510 0.202510 0.928850 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574408 1.646611 1.646609 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 1.241476 1.125498 -0.322238 2 1 0 1.241479 -0.283683 1.135829 3 1 0 1.241479 -0.841815 -0.813592 4 1 0 -1.096503 -0.913952 0.261671 5 1 0 -1.096509 0.683588 0.660668 6 1 0 -1.096510 0.230361 -0.922338 7 5 0 0.936589 0.000001 0.000000 8 7 0 -0.731123 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939708 17.5068096 17.5068068 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 40.4427085902 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: "H:\3rdyearinorganiccomp\AMMONIABORANE_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707347 0.010637 -0.706707 -0.010627 Ang= 89.96 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) = -83.2246890767 A.U. after 2 cycles NFock= 2 Conv=0.55D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.99D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.15D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 0.10584 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 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338532 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338532 7 B 3.582083 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035461 8 N -0.591429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235331 2 H -0.235333 3 H -0.235328 4 H 0.180652 5 H 0.180650 6 H 0.180651 7 B 0.527374 8 N -0.363335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178618 8 N 0.178618 Electronic spatial extent (au): = 117.9165 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= -16.1084 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= -1.0664 ZZZ= -1.1814 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.0663 YYZ= 1.1814 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= 0.5251 YYYZ= 0.0000 ZZZX= 0.5818 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5818 ZZXY= -0.5251 N-N= 4.044270859023D+01 E-N=-2.729731535089D+02 KE= 8.236808929623D+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 --- -2.9258 -0.0889 -0.0009 0.0005 0.0007 3.9593 Low frequencies --- 263.4709 632.9598 638.4380 Diagonal vibrational polarizability: 5.0237342 2.5456663 2.5457168 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 -- 263.4709 632.9598 638.4380 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0116 3.5478 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.10 -0.35 0.29 0.03 -0.01 -0.34 0.11 0.08 2 1 0.00 0.35 0.09 0.29 -0.01 0.03 -0.09 0.14 0.06 3 1 0.00 -0.25 0.26 0.29 -0.02 -0.02 0.43 0.11 0.04 4 1 0.00 -0.12 -0.43 -0.36 0.00 0.00 -0.44 0.16 0.10 5 1 0.00 -0.31 0.32 -0.36 0.00 0.00 0.56 0.17 0.07 6 1 0.00 0.43 0.11 -0.36 0.00 0.00 -0.12 0.19 0.08 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 -0.01 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 -0.02 4 5 6 A A A Frequencies -- 638.4589 1069.1663 1069.1688 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5473 40.5107 40.5080 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.04 -0.13 -0.27 -0.03 -0.15 0.57 -0.05 -0.06 2 1 0.45 0.06 -0.09 0.63 0.00 -0.04 -0.05 -0.16 -0.04 3 1 -0.14 0.08 -0.13 -0.36 0.08 -0.12 -0.52 -0.09 0.05 4 1 -0.39 0.07 -0.18 0.19 0.00 0.12 -0.40 0.07 0.04 5 1 -0.18 0.10 -0.18 0.25 -0.05 0.10 0.37 0.09 -0.01 6 1 0.57 0.08 -0.16 -0.45 -0.01 0.07 0.03 0.12 0.03 7 5 0.00 -0.01 0.03 0.00 -0.02 0.13 0.00 0.13 0.02 8 7 0.00 -0.02 0.04 0.00 0.02 -0.10 0.00 -0.10 -0.02 7 8 9 A A A Frequencies -- 1196.1944 1203.5340 1203.5630 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9612 3.4668 3.4673 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.17 0.05 0.11 0.14 0.68 0.26 -0.20 -0.25 2 1 0.55 0.04 -0.17 0.17 0.60 0.07 -0.22 0.41 0.21 3 1 0.55 0.12 0.12 -0.28 -0.16 -0.03 -0.03 0.51 -0.55 4 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 6 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 7 5 -0.11 0.00 0.00 0.00 -0.05 -0.06 0.00 -0.06 0.05 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 1328.7964 1676.0438 1676.0489 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6202 27.5659 27.5657 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 4 1 0.53 -0.20 0.06 -0.28 0.10 -0.19 -0.06 0.23 0.70 5 1 0.53 0.15 0.15 0.19 -0.32 0.47 -0.21 -0.43 0.28 6 1 0.53 0.05 -0.21 0.09 -0.68 -0.22 0.27 0.26 -0.08 7 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2471.9636 2532.0598 2532.0714 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.2004 231.2539 231.2506 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.54 -0.15 -0.06 -0.22 0.05 0.21 0.72 -0.21 2 1 0.15 -0.14 0.54 0.21 -0.19 0.74 -0.05 0.03 -0.18 3 1 0.15 -0.40 -0.39 -0.15 0.39 0.36 -0.16 0.40 0.40 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.1051 3581.1422 3581.1484 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5108 27.9548 27.9542 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 0.53 -0.15 0.27 0.70 -0.21 0.08 0.22 -0.05 5 1 0.18 -0.39 -0.38 -0.21 0.39 0.39 0.19 -0.38 -0.35 6 1 0.18 -0.13 0.53 -0.06 0.03 -0.17 -0.28 0.18 -0.72 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.08 ------------------- - 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55632 103.08796 103.08797 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) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49397 17.50681 17.50681 Zero-point vibrational energy 183975.7 (Joules/Mol) 43.97125 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.08 910.69 918.57 918.60 1538.29 (Kelvin) 1538.29 1721.05 1731.61 1731.66 1911.84 2411.45 2411.46 3556.60 3643.06 3643.08 4984.07 5152.46 5152.47 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 59.540 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 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378842D-21 -21.421541 -49.324922 Total V=0 0.645011D+11 10.809567 24.889947 Vib (Bot) 0.962896D-32 -32.016421 -73.720533 Vib (Bot) 1 0.735938D+00 -0.133158 -0.306609 Vib (V=0) 0.163941D+01 0.214687 0.494336 Vib (V=0) 1 0.138972D+01 0.142928 0.329104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000961 0.000001100 0.000000177 2 1 -0.000000462 0.000000017 -0.000000569 3 1 -0.000000411 -0.000000082 0.000000190 4 1 -0.000001547 0.000000005 0.000000089 5 1 -0.000001606 0.000000495 -0.000000688 6 1 -0.000001473 0.000000171 0.000001588 7 5 0.000003560 -0.000000657 0.000000287 8 7 0.000002901 -0.000001049 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001899 RMS 0.000000937 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 0.04219 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= 15.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000902 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 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 0.00000 -0.00002 -0.00002 3.15150 A1 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A2 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A3 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A6 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.93773 0.00000 0.00000 -0.00002 -0.00002 1.93772 A12 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.082126D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8741 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CN1311|27 -Feb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||ammonia borane-freq||0,1|H,-1.241476,1.115295,0.35595|H ,-1.241479,-0.249385,-1.143849|H,-1.241479,-0.865909,0.787899|H,1.0965 03,-0.905667,-0.289047|H,1.096509,0.703153,-0.639805|H,1.09651,0.20251 ,0.92885|B,-0.936589,0.000001,0.|N,0.731123,0.,0.||Version=EM64W-G09Re vD.01|State=1-A|HF=-83.2246891|RMSD=5.481e-010|RMSF=1.245e-006|ZeroPoi nt=0.0700726|Thermal=0.0739169|Dipole=2.1893016,-0.0000017,-0.0000009| DipoleDeriv=-0.1963863,-0.0132385,-0.0042237,0.0838573,-0.3773189,-0.0 870798,0.0267657,-0.0870775,-0.1322885,-0.1963875,0.0029601,0.0135755, -0.0187524,-0.1181395,-0.0625723,-0.0860062,-0.0625733,-0.3914716,-0.1 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Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 18:28:09 2014.