Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 960. 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 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\srs11\3rdyearlab\NH3BH3 FREQUENCY.chk 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 -1.09649 0.54818 0.77671 H -1.09649 0.39856 -0.8631 H -1.09649 -0.94675 0.08638 H 1.24148 -0.67507 -0.95649 H 1.24148 1.16588 -0.10638 H 1.24148 -0.49081 1.06287 B 0.93658 0. 0. N -0.73112 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 estimate D2E/DX2 ! ! R2 R(2,8) 1.0185 estimate D2E/DX2 ! ! R3 R(3,8) 1.0185 estimate D2E/DX2 ! ! R4 R(4,7) 1.2098 estimate D2E/DX2 ! ! R5 R(5,7) 1.2098 estimate D2E/DX2 ! ! R6 R(6,7) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8738 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8738 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5975 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8738 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5975 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5976 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8758 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8759 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0231 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8759 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.023 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0229 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9998 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0002 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9998 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0002 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9998 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9998 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9998 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9998 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0002 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 -1.096494 0.548181 0.776713 2 1 0 -1.096492 0.398563 -0.863096 3 1 0 -1.096491 -0.946745 0.086382 4 1 0 1.241476 -0.675066 -0.956488 5 1 0 1.241477 1.165876 -0.106380 6 1 0 1.241478 -0.490810 1.062867 7 5 0 0.936582 0.000000 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156964 2.574392 2.574389 0.000000 5 H 2.574395 2.574391 3.156964 2.027745 0.000000 6 H 2.574393 3.156964 2.574393 2.027744 2.027744 7 B 2.244367 2.244366 2.244365 1.209770 1.209770 8 N 1.018470 1.018470 1.018470 2.293847 2.293848 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293848 1.667706 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 -0.727267 0.685391 -1.052334 2 1 0 0.896695 0.413394 -1.063543 3 1 0 -0.150906 -0.852991 -1.164351 4 1 0 0.896209 -0.835904 1.187401 5 1 0 0.186450 1.058552 1.325350 6 1 0 -1.103630 -0.500944 1.201210 7 5 0 -0.005274 -0.069983 0.933949 8 7 0 0.004117 0.054631 -0.729068 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936454 17.5069394 17.5069366 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 40.4427768725 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-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) = -83.2246890649 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -- -14.41340 -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 0.66859 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 -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 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 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766688 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035456 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315394 8 N 0.315394 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0313 Y= 0.4158 Z= -5.5490 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5765 ZZ= -16.1056 XY= -0.0002 XZ= 0.0030 YZ= 0.0399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1754 ZZ= -0.3537 XY= -0.0002 XZ= 0.0030 YZ= 0.0399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8971 YYY= 0.4291 ZZZ= -18.3673 XYY= -0.7117 XXY= 1.9996 XXZ= -7.9744 XZZ= 0.0094 YZZ= 0.1565 YYZ= -8.1584 XYZ= -0.0464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2786 YYYY= -34.8935 ZZZZ= -106.2689 XXXY= 0.0243 XXXZ= -0.1688 YYYX= -0.1027 YYYZ= 3.3700 ZZZX= 0.2074 ZZZY= 2.7048 XXYY= -11.3977 XXZZ= -23.5533 YYZZ= -23.4073 XXYZ= 0.2197 YYXZ= 0.4357 ZZXY= 0.0428 N-N= 4.044277687248D+01 E-N=-2.729732853872D+02 KE= 8.236808959375D+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 -0.000000059 0.000000003 0.000000080 2 1 -0.000000147 0.000000095 -0.000000171 3 1 -0.000000388 0.000000217 -0.000000054 4 1 -0.000000018 0.000000147 -0.000000135 5 1 0.000000222 -0.000000233 0.000000046 6 1 -0.000000103 -0.000000250 0.000000191 7 5 -0.000000033 0.000000350 -0.000000117 8 7 0.000000526 -0.000000329 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000526 RMS 0.000000212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000154 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)= 0.00000513 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 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 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 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 1.04719 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.147778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.548185 0.776710 2 1 0 -1.096493 0.398557 -0.863099 3 1 0 -1.096493 -0.946744 0.086388 4 1 0 1.241477 -0.675061 -0.956491 5 1 0 1.241479 1.165876 -0.106376 6 1 0 1.241477 -0.490814 1.062865 7 5 0 0.936582 0.000001 0.000000 8 7 0 -0.731124 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646620 1.646621 0.000000 4 H 3.156964 2.574389 2.574395 0.000000 5 H 2.574393 2.574397 3.156966 2.027744 0.000000 6 H 2.574396 3.156964 2.574390 2.027745 2.027745 7 B 2.244367 2.244366 2.244367 1.209770 1.209770 8 N 1.018470 1.018470 1.018470 2.293847 2.293850 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293847 1.667706 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 -0.443833 0.840713 2 1 0 -1.096492 0.949996 -0.035985 3 1 0 -1.096494 -0.506162 -0.804727 4 1 0 1.241476 0.546570 -1.035299 5 1 0 1.241480 0.623310 0.990992 6 1 0 1.241477 -1.169881 0.044305 7 5 0 0.936582 0.000000 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936632 17.5069307 17.5069292 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 40.4427713491 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\srs11\3rdyearlab\NH3BH3 FREQUENCY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.601026 -0.368717 -0.575023 -0.414926 Ang=-106.11 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 2 cycles NFock= 2 Conv=0.88D-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 -0.000000112 0.000000157 -0.000000051 2 1 0.000000427 0.000000041 0.000000115 3 1 0.000000205 -0.000000045 -0.000000016 4 1 0.000000202 -0.000000359 -0.000000263 5 1 -0.000000044 0.000000162 0.000000114 6 1 -0.000000363 -0.000000056 -0.000000016 7 5 0.000000225 -0.000000065 0.000000376 8 7 -0.000000541 0.000000165 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000541 RMS 0.000000231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000185 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= -4.21D-08 DEPred=-3.15D-12 R= 1.34D+04 Trust test= 1.34D+04 RLast= 3.30D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00146 0.05418 0.05429 0.06600 0.06690 Eigenvalues --- 0.12919 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19618 0.20565 0.23630 0.23966 0.35784 Eigenvalues --- 0.44453 0.44583 0.53632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.50617747D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84938 0.15062 Iteration 1 RMS(Cart)= 0.00000486 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 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 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 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D2 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04722 D4 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 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 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D8 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D9 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.945574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.548190 0.776707 2 1 0 -1.096492 0.398551 -0.863101 3 1 0 -1.096492 -0.946744 0.086395 4 1 0 1.241477 -0.675057 -0.956495 5 1 0 1.241479 1.165877 -0.106371 6 1 0 1.241475 -0.490819 1.062864 7 5 0 0.936583 0.000001 -0.000001 8 7 0 -0.731124 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646620 1.646621 0.000000 4 H 3.156966 2.574385 2.574400 0.000000 5 H 2.574390 2.574400 3.156967 2.027745 0.000000 6 H 2.574398 3.156962 2.574384 2.027746 2.027745 7 B 2.244368 2.244366 2.244367 1.209771 1.209770 8 N 1.018470 1.018470 1.018470 2.293848 2.293850 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293845 1.667706 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 -0.541502 0.781384 2 1 0 -1.096491 0.947451 0.078264 3 1 0 -1.096494 -0.405946 -0.859647 4 1 0 1.241478 0.666856 -0.962230 5 1 0 1.241480 0.499887 1.058629 6 1 0 1.241473 -1.166745 -0.096400 7 5 0 0.936583 -0.000001 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936167 17.5069309 17.5069292 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 40.4427686528 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\srs11\3rdyearlab\NH3BH3 FREQUENCY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998192 -0.060106 0.000000 0.000000 Ang= -6.89 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) = -83.2246890990 A.U. after 3 cycles NFock= 3 Conv=0.63D-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 0.000000194 0.000000195 0.000000156 2 1 0.000000187 -0.000000120 0.000000181 3 1 -0.000000044 -0.000000012 -0.000000165 4 1 -0.000000143 0.000000148 0.000000494 5 1 -0.000000280 -0.000000108 -0.000000065 6 1 -0.000000055 -0.000000014 0.000000062 7 5 0.000000747 -0.000000247 0.000000030 8 7 -0.000000605 0.000000158 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000747 RMS 0.000000295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000200 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= 7.90D-09 DEPred=-1.95D-12 R=-4.06D+03 Trust test=-4.06D+03 RLast= 3.13D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00251 0.05394 0.05431 0.06598 0.06737 Eigenvalues --- 0.11777 0.16000 0.16000 0.16000 0.18598 Eigenvalues --- 0.19823 0.23064 0.23940 0.28508 0.41119 Eigenvalues --- 0.44534 0.45097 0.51785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.43577 0.30723 0.25701 Iteration 1 RMS(Cart)= 0.00000321 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 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 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 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D2 -1.04718 0.00000 -0.00001 0.00000 -0.00001 -1.04719 D3 1.04722 0.00000 -0.00001 0.00000 -0.00001 1.04721 D4 -1.04718 0.00000 -0.00001 0.00000 -0.00001 -1.04719 D5 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04721 D6 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D7 1.04722 0.00000 -0.00001 0.00000 -0.00001 1.04721 D8 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D9 -1.04718 0.00000 -0.00001 0.00000 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.720115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096493 0.548187 0.776709 2 1 0 -1.096492 0.398555 -0.863099 3 1 0 -1.096493 -0.946744 0.086391 4 1 0 1.241477 -0.675060 -0.956493 5 1 0 1.241478 1.165877 -0.106374 6 1 0 1.241476 -0.490816 1.062865 7 5 0 0.936583 0.000001 0.000000 8 7 0 -0.731124 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574398 0.000000 5 H 2.574390 2.574397 3.156966 2.027745 0.000000 6 H 2.574396 3.156962 2.574387 2.027745 2.027746 7 B 2.244367 2.244366 2.244367 1.209771 1.209770 8 N 1.018470 1.018470 1.018470 2.293848 2.293849 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293846 1.667707 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 -1.096493 -0.400762 0.862077 2 1 0 -1.096491 0.946962 -0.083968 3 1 0 -1.096494 -0.546198 -0.778109 4 1 0 1.241477 0.493534 -1.061606 5 1 0 1.241479 0.672611 0.958216 6 1 0 1.241475 -1.166146 0.103390 7 5 0 0.936583 0.000000 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936199 17.5069296 17.5069279 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 40.4427689058 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\srs11\3rdyearlab\NH3BH3 FREQUENCY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996353 0.085327 0.000000 0.000000 Ang= 9.79 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) = -83.2246890961 A.U. after 2 cycles NFock= 2 Conv=0.46D-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 -0.000000033 -0.000000132 -0.000000117 2 1 0.000000165 -0.000000035 0.000000109 3 1 0.000000092 -0.000000335 -0.000000150 4 1 -0.000000142 0.000000170 0.000000177 5 1 -0.000000119 -0.000000172 0.000000119 6 1 -0.000000099 0.000000053 0.000000096 7 5 0.000000648 -0.000000418 -0.000000083 8 7 -0.000000512 0.000000869 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000153 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= 2.94D-09 DEPred=-1.72D-12 R=-1.71D+03 Trust test=-1.71D+03 RLast= 2.07D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Eigenvalues --- 0.00146 0.05106 0.05477 0.06006 0.06858 Eigenvalues --- 0.09814 0.14101 0.16000 0.16000 0.17100 Eigenvalues --- 0.19697 0.23290 0.23818 0.27003 0.36645 Eigenvalues --- 0.42997 0.45036 0.75867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.72538729D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25501 0.14161 0.15088 0.45250 Iteration 1 RMS(Cart)= 0.00000216 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 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 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 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D2 -1.04719 0.00000 -0.00001 0.00000 0.00000 -1.04719 D3 1.04721 0.00000 -0.00001 0.00000 0.00000 1.04720 D4 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04719 D5 1.04721 0.00000 -0.00001 0.00000 0.00000 1.04720 D6 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D7 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D8 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.100430D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8738 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5975 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8739 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5974 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8758 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8758 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.023 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8759 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0229 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0231 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9993 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9994 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0006 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9994 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0006 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9994 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0007 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9994 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096493 0.548187 0.776709 2 1 0 -1.096492 0.398555 -0.863099 3 1 0 -1.096493 -0.946744 0.086391 4 1 0 1.241477 -0.675060 -0.956493 5 1 0 1.241478 1.165877 -0.106374 6 1 0 1.241476 -0.490816 1.062865 7 5 0 0.936583 0.000001 0.000000 8 7 0 -0.731124 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574398 0.000000 5 H 2.574390 2.574397 3.156966 2.027745 0.000000 6 H 2.574396 3.156962 2.574387 2.027745 2.027746 7 B 2.244367 2.244366 2.244367 1.209771 1.209770 8 N 1.018470 1.018470 1.018470 2.293848 2.293849 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293846 1.667707 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 -1.096493 -0.400762 0.862077 2 1 0 -1.096491 0.946962 -0.083968 3 1 0 -1.096494 -0.546198 -0.778109 4 1 0 1.241477 0.493534 -1.061606 5 1 0 1.241479 0.672611 0.958216 6 1 0 1.241475 -1.166146 0.103390 7 5 0 0.936583 0.000000 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936199 17.5069296 17.5069279 ********************************************************************** 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 1.54917 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 -- 2.72451 2.90679 2.90679 3.04080 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 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -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 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766688 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582086 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116951 7 B 0.035457 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315394 8 N 0.315394 Electronic spatial extent (au): = 117.9161 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= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= 1.5359 ZZZ= 0.4173 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.5358 YYZ= -0.4173 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6760 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7563 YYYZ= 0.0000 ZZZX= -0.2055 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.2055 ZZXY= 0.7563 N-N= 4.044276890579D+01 E-N=-2.729732690209D+02 KE= 8.236808842091D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SRS11|23- Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine op t=vtight||NH3BH3 FREQUENCY||0,1|H,-1.0964933176,0.5481872624,0.7767088 657|H,-1.0964918749,0.398554995,-0.8630990711|H,-1.0964927907,-0.94674 41322,0.0863906415|H,1.2414773655,-0.6750596725,-0.9564928667|H,1.2414 77818,1.1658768404,-0.1063743297|H,1.2414757008,-0.4908160951,1.062864 9548|B,0.9365828525,0.0000005059,-0.0000003571|N,-0.7311237536,-0.0000 007039,0.0000001627||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246891 |RMSD=4.626e-009|RMSF=2.899e-007|Dipole=-2.189294,-0.0000006,0.0000004 |Quadrupole=-0.2651915,0.1325963,0.1325952,0.0000008,-0.000002,-0.0000 01|PG=C01 [X(B1H6N1)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 14:27:03 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\srs11\3rdyearlab\NH3BH3 FREQUENCY.chk" ---------------- NH3BH3 FREQUENCY ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0964933176,0.5481872624,0.7767088657 H,0,-1.0964918749,0.398554995,-0.8630990711 H,0,-1.0964927907,-0.9467441322,0.0863906415 H,0,1.2414773655,-0.6750596725,-0.9564928667 H,0,1.241477818,1.1658768404,-0.1063743297 H,0,1.2414757008,-0.4908160951,1.0628649548 B,0,0.9365828525,0.0000005059,-0.0000003571 N,0,-0.7311237536,-0.0000007039,0.0000001627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8738 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8739 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8739 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5974 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8758 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8758 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.023 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8759 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0229 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0231 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -179.9993 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -59.9994 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0006 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -59.9994 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0006 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) -179.9994 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0007 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.9994 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -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 -1.096493 0.548187 0.776709 2 1 0 -1.096492 0.398555 -0.863099 3 1 0 -1.096493 -0.946744 0.086391 4 1 0 1.241477 -0.675060 -0.956493 5 1 0 1.241478 1.165877 -0.106374 6 1 0 1.241476 -0.490816 1.062865 7 5 0 0.936583 0.000001 0.000000 8 7 0 -0.731124 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574398 0.000000 5 H 2.574390 2.574397 3.156966 2.027745 0.000000 6 H 2.574396 3.156962 2.574387 2.027745 2.027746 7 B 2.244367 2.244366 2.244367 1.209771 1.209770 8 N 1.018470 1.018470 1.018470 2.293848 2.293849 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293846 1.667707 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 -1.096493 -0.400762 0.862077 2 1 0 -1.096491 0.946962 -0.083968 3 1 0 -1.096494 -0.546198 -0.778109 4 1 0 1.241477 0.493534 -1.061606 5 1 0 1.241479 0.672611 0.958216 6 1 0 1.241475 -1.166146 0.103390 7 5 0 0.936583 0.000000 0.000000 8 7 0 -0.731124 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936199 17.5069296 17.5069279 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 40.4427689058 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\srs11\3rdyearlab\NH3BH3 FREQUENCY.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) = -83.2246890961 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 1.11D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.44D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.18D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-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 0.66859 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 -- 2.72451 2.90679 2.90679 3.04080 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 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -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 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766688 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582086 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116951 7 B 0.035457 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315394 8 N 0.315394 APT charges: 1 1 H 0.180655 2 H 0.180654 3 H 0.180655 4 H -0.235329 5 H -0.235333 6 H -0.235330 7 B 0.527374 8 N -0.363346 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): = 117.9161 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= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= 1.5359 ZZZ= 0.4173 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.5358 YYZ= -0.4173 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6760 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7563 YYYZ= 0.0000 ZZZX= -0.2055 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.2055 ZZXY= 0.7563 N-N= 4.044276890579D+01 E-N=-2.729732699368D+02 KE= 8.236808872807D+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 --- -3.1637 -0.0006 0.0006 0.0006 2.3361 4.8865 Low frequencies --- 263.4567 632.9790 638.4413 Diagonal vibrational polarizability: 5.0237399 2.5456139 2.5455745 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 -- 263.4567 632.9790 638.4413 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0102 3.5467 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 -0.36 0.00 0.00 -0.09 0.20 0.06 2 1 0.00 0.04 0.45 -0.36 0.00 0.00 0.55 0.17 0.06 3 1 0.00 0.37 -0.26 -0.36 0.00 0.00 -0.46 0.19 0.03 4 1 0.00 -0.33 -0.15 0.29 0.01 -0.03 -0.07 0.15 0.05 5 1 0.00 0.30 -0.21 0.29 0.02 0.03 -0.36 0.13 0.01 6 1 0.00 0.03 0.36 0.29 -0.03 0.00 0.43 0.11 0.05 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 -0.05 -0.01 4 5 6 A A A Frequencies -- 638.4957 1069.1625 1069.1801 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5466 40.5067 40.5096 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 -0.04 0.17 0.11 0.10 0.07 -0.43 0.06 -0.05 2 1 -0.21 -0.05 0.20 0.32 0.06 0.09 0.32 0.04 -0.09 3 1 -0.37 -0.07 0.18 -0.43 0.07 0.04 0.12 0.09 -0.09 4 1 0.45 -0.02 0.11 -0.16 -0.14 -0.08 0.61 -0.05 0.02 5 1 -0.29 -0.06 0.12 0.61 -0.06 -0.01 -0.17 -0.13 0.10 6 1 -0.17 -0.03 0.15 -0.45 -0.04 -0.12 -0.44 -0.02 0.12 7 5 0.00 0.01 -0.03 0.00 0.10 0.09 0.00 0.09 -0.10 8 7 0.00 0.01 -0.05 0.00 -0.08 -0.07 0.00 -0.07 0.08 7 8 9 A A A Frequencies -- 1196.1874 1203.5248 1203.5717 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9700 3.4695 3.4688 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 0.01 -0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 3 1 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 4 1 0.55 -0.07 0.16 0.27 0.12 0.20 -0.07 0.67 0.28 5 1 0.55 -0.10 -0.14 -0.07 0.61 -0.39 0.27 0.09 -0.22 6 1 0.55 0.17 -0.01 -0.20 -0.14 -0.52 -0.20 -0.05 0.53 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 -- 1328.8174 1676.0401 1676.0619 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6205 27.5644 27.5673 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.09 0.19 -0.28 -0.04 -0.18 -0.04 0.68 0.29 2 1 0.53 0.21 -0.02 0.18 0.14 0.58 -0.22 -0.08 0.47 3 1 0.53 -0.12 -0.17 0.11 -0.60 0.35 0.27 0.15 -0.27 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 -0.03 13 14 15 A A A Frequencies -- 2471.9746 2532.0681 2532.0823 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2040 231.2470 231.2466 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 -0.15 -0.23 0.51 0.06 0.07 -0.19 -0.21 -0.32 0.68 5 1 -0.15 -0.32 -0.46 0.15 0.31 0.46 0.15 0.33 0.45 6 1 -0.15 0.56 -0.05 -0.21 0.75 -0.07 0.05 -0.20 0.00 7 5 0.04 0.00 0.00 0.00 -0.10 -0.02 0.00 0.02 -0.10 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 -- 3464.0946 3581.1339 3581.1543 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5114 27.9569 27.9570 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.23 0.50 -0.14 -0.17 0.32 0.25 0.28 -0.61 2 1 -0.18 0.55 -0.05 -0.15 0.40 -0.05 -0.24 0.65 -0.05 3 1 -0.18 -0.32 -0.45 0.28 0.44 0.62 -0.01 -0.03 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.05 -0.06 0.00 -0.06 0.05 ------------------- - 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 -- 24.55643 103.08725 103.08726 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): 73.49362 17.50693 17.50693 Zero-point vibrational energy 183976.2 (Joules/Mol) 43.97138 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.05 910.71 918.57 918.65 1538.28 (Kelvin) 1538.31 1721.04 1731.60 1731.67 1911.87 2411.44 2411.48 3556.62 3643.08 3643.10 4984.05 5152.45 5152.48 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 0.378761D-21 -21.421635 -49.325137 Total V=0 0.645016D+11 10.809570 24.889955 Vib (Bot) 0.962693D-32 -32.016512 -73.720744 Vib (Bot) 1 0.735984D+00 -0.133132 -0.306548 Vib (V=0) 0.163943D+01 0.214693 0.494349 Vib (V=0) 1 0.138976D+01 0.142940 0.329131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000032 -0.000000129 -0.000000114 2 1 0.000000165 -0.000000031 0.000000102 3 1 0.000000095 -0.000000334 -0.000000151 4 1 -0.000000140 0.000000168 0.000000175 5 1 -0.000000116 -0.000000160 0.000000117 6 1 -0.000000097 0.000000053 0.000000096 7 5 0.000000642 -0.000000429 -0.000000080 8 7 -0.000000518 0.000000862 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000366 RMS 0.000000152 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 --- 0.08084 0.09029 0.09029 0.10270 0.15520 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 74.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000655 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 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 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 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 -0.00001 -0.00001 1.93771 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 -0.00002 -0.00002 -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 -0.00002 -0.00002 1.04719 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.657298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SRS11|23- Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||NH3BH3 FREQUENCY||0,1|H,-1.0964933176,0.5481872624,0.776 7088657|H,-1.0964918749,0.398554995,-0.8630990711|H,-1.0964927907,-0.9 467441322,0.0863906415|H,1.2414773655,-0.6750596725,-0.9564928667|H,1. 241477818,1.1658768404,-0.1063743297|H,1.2414757008,-0.4908160951,1.06 28649548|B,0.9365828525,0.0000005059,-0.0000003571|N,-0.7311237536,-0. 0000007039,0.0000001627||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224 6891|RMSD=1.637e-009|RMSF=2.887e-007|ZeroPoint=0.0700729|Thermal=0.073 9171|Dipole=-2.189294,-0.0000007,0.0000004|DipoleDeriv=0.1661592,0.034 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THIEL IN "PRINCIPLES OF ECONOMETRICS" 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 Jan 23 14:27:33 2014.