Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tight scf=conver= 9 int=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 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 -2.06722 2.0041 1.43363 H -2.06703 0.24756 0.41954 H -2.06705 0.24757 2.44774 H 0.27131 -0.1176 1.43367 H 0.27144 1.30856 0.61028 H 0.27143 1.30858 2.25703 B -1.76223 0.83315 1.43364 N -0.09409 0.83319 1.43365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8797 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8797 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5976 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8726 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5908 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5908 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8729 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8729 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0204 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8692 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0303 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0303 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0009 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0005 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9965 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0028 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9958 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9962 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9955 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0032 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 -2.067218 2.004103 1.433628 2 1 0 -2.067028 0.247559 0.419543 3 1 0 -2.067047 0.247572 2.447735 4 1 0 0.271307 -0.117601 1.433666 5 1 0 0.271444 1.308561 0.610275 6 1 0 0.271428 1.308576 2.257031 7 5 0 -1.762226 0.833149 1.433638 8 7 0 -0.094086 0.833194 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028254 0.000000 3 H 2.028254 2.028192 0.000000 4 H 3.157582 2.574801 2.574798 0.000000 5 H 2.575078 2.574986 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574988 1.646788 1.646756 7 B 1.210022 1.210045 1.210045 2.244812 2.244940 8 N 2.294401 2.294317 2.294317 1.018589 1.018597 6 7 8 6 H 0.000000 7 B 2.244940 0.000000 8 N 1.018596 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667477 17.4986213 17.4984759 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345714781 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246889323 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18565 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29434 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020035 -0.020035 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766732 -0.020044 -0.001438 -0.001439 0.003400 3 H -0.020035 -0.020044 0.766733 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418947 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 B 0.417350 0.417340 0.417340 -0.017535 -0.017531 -0.017531 8 N -0.027544 -0.027549 -0.027549 0.338493 0.338484 0.338484 7 8 1 H 0.417350 -0.027544 2 H 0.417340 -0.027549 3 H 0.417340 -0.027549 4 H -0.017535 0.338493 5 H -0.017531 0.338484 6 H -0.017531 0.338484 7 B 3.582072 0.182829 8 N 0.182829 6.475962 Mulliken charges: 1 1 H -0.116944 2 H -0.116967 3 H -0.116967 4 H 0.302281 5 H 0.302270 6 H 0.302270 7 B 0.035666 8 N -0.591609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315212 8 N 0.315212 Electronic spatial extent (au): = 345.3102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2945 YY= -15.5744 ZZ= -15.5750 XY= 4.6362 XZ= 7.9778 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4799 YY= 3.2402 ZZ= 3.2396 XY= 4.6362 XZ= 7.9778 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.6522 YYY= -40.5193 ZZZ= -66.9873 XYY= 24.8263 XXY= -21.0736 XXZ= -36.2633 XZZ= 32.4015 YZZ= -11.3839 YYZ= -22.3280 XYZ= 6.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.8081 YYYY= -104.4655 ZZZZ= -226.3684 XXXY= 58.0295 XXXZ= 99.8563 YYYX= 56.1437 YYYZ= -58.0900 ZZZX= 106.5622 ZZZY= -48.9628 XXYY= -65.0768 XXZZ= -99.5087 YYZZ= -51.6010 XXYZ= -30.2121 YYXZ= 35.5919 ZZXY= 26.4650 N-N= 4.043457147807D+01 E-N=-2.729557693500D+02 KE= 8.236640162115D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036082 -0.000111880 -0.000000027 2 1 0.000034190 0.000062874 0.000099777 3 1 0.000034195 0.000062894 -0.000099831 4 1 -0.000039939 0.000093387 0.000000016 5 1 -0.000048272 -0.000050997 0.000080361 6 1 -0.000048156 -0.000050901 -0.000080109 7 5 0.000002262 -0.000013926 0.000000098 8 7 0.000029639 0.000008549 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111880 RMS 0.000057071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122664 RMS 0.000056311 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 0.05427 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23946 0.23946 0.23948 Eigenvalues --- 0.44563 0.44563 0.44564 RFO step: Lambda=-3.20098836D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028199 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 -0.00012 0.00000 -0.00049 -0.00049 2.28612 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92485 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R5 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R6 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A2 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A3 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82549 A4 1.98745 0.00001 0.00000 0.00008 0.00008 1.98753 A5 1.82545 0.00000 0.00000 -0.00002 -0.00002 1.82544 A6 1.82545 0.00000 0.00000 -0.00002 -0.00002 1.82544 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A8 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A9 1.93767 0.00000 0.00000 -0.00001 -0.00001 1.93766 A10 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A11 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93778 A12 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93778 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D4 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04720 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D8 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D9 -1.04725 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.000544 0.000060 NO RMS Displacement 0.000282 0.000040 NO Predicted change in Energy=-1.600494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.066930 2.003851 1.433627 2 1 0 -2.066799 0.247696 0.419745 3 1 0 -2.066818 0.247710 2.447534 4 1 0 0.271115 -0.117491 1.433665 5 1 0 0.271175 1.308509 0.610351 6 1 0 0.271160 1.308522 2.256956 7 5 0 -1.762091 0.833125 1.433638 8 7 0 -0.094238 0.833190 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027815 0.000000 3 H 2.027815 2.027788 0.000000 4 H 3.156983 2.574341 2.574341 0.000000 5 H 2.574494 2.574447 3.157015 1.646609 0.000000 6 H 2.574494 3.157015 2.574447 1.646609 1.646605 7 B 1.209763 1.209774 1.209774 2.244459 2.244540 8 N 2.293896 2.293863 2.293863 1.018468 1.018471 6 7 8 6 H 0.000000 7 B 2.244540 0.000000 8 N 1.018471 1.667852 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4914213 17.5049787 17.5049289 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414759283 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 off. 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\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq.chk" B after Tr= -0.000033 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246890995 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007367 -0.000002018 -0.000000012 2 1 -0.000007580 0.000004174 0.000003018 3 1 -0.000007576 0.000004175 -0.000003034 4 1 -0.000000622 -0.000001301 0.000000005 5 1 -0.000004770 0.000000083 -0.000001140 6 1 -0.000004760 0.000000075 0.000001149 7 5 0.000044362 -0.000004561 0.000000030 8 7 -0.000011687 -0.000000627 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044362 RMS 0.000010005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021839 RMS 0.000006678 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.67D-07 DEPred=-1.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06587 0.06603 Eigenvalues --- 0.15362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16102 0.18595 0.23932 0.23946 0.24743 Eigenvalues --- 0.44554 0.44563 0.45154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.13198368D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04659 -0.04659 Iteration 1 RMS(Cart)= 0.00003949 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 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R2 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R3 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00001 0.00000 1.92462 R5 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R6 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R7 3.15178 -0.00002 -0.00003 -0.00010 -0.00013 3.15166 A1 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A2 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A3 1.82549 0.00001 0.00000 0.00006 0.00006 1.82554 A4 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A5 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A6 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93766 0.00000 0.00000 0.00001 0.00001 1.93767 A10 1.88276 0.00001 0.00000 0.00002 0.00003 1.88279 A11 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A12 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04717 0.00000 0.00000 -0.00001 -0.00002 -1.04719 D5 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-3.993228D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.066924 2.003817 1.433627 2 1 0 -2.066817 0.247721 0.419768 3 1 0 -2.066836 0.247736 2.447511 4 1 0 0.271130 -0.117494 1.433665 5 1 0 0.271143 1.308512 0.610346 6 1 0 0.271127 1.308524 2.256962 7 5 0 -1.762017 0.833116 1.433638 8 7 0 -0.094233 0.833182 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027753 0.000000 3 H 2.027753 2.027743 0.000000 4 H 3.156969 2.574367 2.574367 0.000000 5 H 2.574451 2.574424 3.156988 1.646617 0.000000 6 H 2.574450 3.156988 2.574424 1.646617 1.646616 7 B 1.209756 1.209762 1.209762 2.244403 2.244449 8 N 2.293883 2.293866 2.293866 1.018467 1.018467 6 7 8 6 H 0.000000 7 B 2.244449 0.000000 8 N 1.018467 1.667784 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935560 17.5058808 17.5058627 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421768050 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 off. 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\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq.chk" B after Tr= 0.000034 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246891049 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002827 0.000003734 -0.000000004 2 1 -0.000003282 -0.000000531 -0.000002761 3 1 -0.000003281 -0.000000533 0.000002757 4 1 0.000001221 -0.000001757 0.000000000 5 1 -0.000000601 0.000001028 -0.000001938 6 1 -0.000000600 0.000001025 0.000001934 7 5 0.000022270 -0.000001411 0.000000007 8 7 -0.000012901 -0.000001553 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022270 RMS 0.000005556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012881 RMS 0.000003175 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= -5.43D-09 DEPred=-3.99D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.30D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05358 0.05428 0.06366 0.06603 Eigenvalues --- 0.09664 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16088 0.18698 0.23942 0.23946 0.26773 Eigenvalues --- 0.44563 0.44569 0.45855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.35994144D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62192 -0.64392 0.02200 Iteration 1 RMS(Cart)= 0.00002996 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 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R2 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15166 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A2 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A3 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A4 1.98749 0.00000 -0.00002 0.00001 -0.00002 1.98748 A5 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A6 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A7 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A8 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A9 1.93767 0.00000 0.00001 0.00002 0.00002 1.93769 A10 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A11 1.93774 0.00000 -0.00002 0.00000 -0.00003 1.93771 A12 1.93774 0.00000 -0.00002 0.00000 -0.00003 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000105 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.318268D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.066898 2.003812 1.433627 2 1 0 -2.066819 0.247730 0.419768 3 1 0 -2.066838 0.247745 2.447512 4 1 0 0.271138 -0.117498 1.433664 5 1 0 0.271107 1.308516 0.610341 6 1 0 0.271091 1.308528 2.256966 7 5 0 -1.761961 0.833108 1.433638 8 7 0 -0.094245 0.833172 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027744 0.000000 4 H 3.156955 2.574377 2.574377 0.000000 5 H 2.574393 2.574389 3.156963 1.646625 0.000000 6 H 2.574394 3.156963 2.574389 1.646625 1.646625 7 B 1.209766 1.209768 1.209768 2.244357 2.244369 8 N 2.293852 2.293851 2.293851 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244369 0.000000 8 N 1.018468 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936060 17.5068440 17.5068403 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427405572 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 off. 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\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq.chk" B after Tr= 0.000014 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246891064 A.U. after 6 cycles NFock= 6 Conv=0.58D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000106 0.000001367 0.000000001 2 1 -0.000000518 -0.000000542 -0.000001035 3 1 -0.000000519 -0.000000542 0.000001037 4 1 0.000001418 -0.000000392 -0.000000001 5 1 0.000001258 0.000000219 -0.000000451 6 1 0.000001257 0.000000219 0.000000448 7 5 0.000002443 0.000000439 -0.000000003 8 7 -0.000005233 -0.000000768 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001458 RMS 0.000000747 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= -1.46D-09 DEPred=-1.32D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.72D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05274 0.05428 0.06354 0.06602 Eigenvalues --- 0.09111 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16537 0.19543 0.23930 0.23946 0.24079 Eigenvalues --- 0.44563 0.44568 0.44720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.56506043D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18609 -0.26803 0.07781 0.00413 Iteration 1 RMS(Cart)= 0.00000405 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 0.00001 0.00000 0.00001 2.28613 R2 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R3 2.28613 0.00000 0.00001 0.00000 0.00001 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 3.15153 0.00000 -0.00001 0.00000 -0.00001 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 1.98748 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 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93769 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 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 1.04719 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 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.337408D-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) 113.8739 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8739 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5974 -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) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8766 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8766 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0217 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8765 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0227 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0002 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0002 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9998 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.066898 2.003812 1.433627 2 1 0 -2.066819 0.247730 0.419768 3 1 0 -2.066838 0.247745 2.447512 4 1 0 0.271138 -0.117498 1.433664 5 1 0 0.271107 1.308516 0.610341 6 1 0 0.271091 1.308528 2.256966 7 5 0 -1.761961 0.833108 1.433638 8 7 0 -0.094245 0.833172 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027744 0.000000 4 H 3.156955 2.574377 2.574377 0.000000 5 H 2.574393 2.574389 3.156963 1.646625 0.000000 6 H 2.574394 3.156963 2.574389 1.646625 1.646625 7 B 1.209766 1.209768 1.209768 2.244357 2.244369 8 N 2.293852 2.293851 2.293851 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244369 0.000000 8 N 1.018468 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936060 17.5068440 17.5068403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 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 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90679 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -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 0.418937 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418937 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418937 7 B 0.417382 0.417381 0.417381 -0.017554 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417382 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582088 0.182974 8 N 0.182974 6.475570 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302275 5 H 0.302274 6 H 0.302274 7 B 0.035456 8 N -0.591431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 Electronic spatial extent (au): = 345.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0002 Z= 0.0001 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2944 YY= -15.5731 ZZ= -15.5733 XY= 4.6359 XZ= 7.9776 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4807 YY= 3.2405 ZZ= 3.2403 XY= 4.6359 XZ= 7.9776 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.6444 YYY= -40.5150 ZZZ= -66.9801 XYY= 24.8224 XXY= -21.0735 XXZ= -36.2631 XZZ= 32.3971 YZZ= -11.3826 YYZ= -22.3262 XYZ= 6.6462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.7332 YYYY= -104.4449 ZZZZ= -226.3361 XXXY= 58.0220 XXXZ= 99.8451 YYYX= 56.1338 YYYZ= -58.0839 ZZZX= 106.5440 ZZZY= -48.9570 XXYY= -65.0616 XXZZ= -99.4929 YYZZ= -51.5934 XXYZ= -30.2120 YYXZ= 35.5863 ZZXY= 26.4604 N-N= 4.044274055719D+01 E-N=-2.729732243696D+02 KE= 8.236809704615D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JCW311|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tigh t scf=conver=9 int=ultrafine||NH3BH3 frequency||0,1|H,-2.0668984981,2. 0038117056,1.4336265024|H,-2.066818731,0.2477296656,0.4197677845|H,-2. 0668378855,0.2477448427,2.4475115231|H,0.2711376458,-0.1174975072,1.43 36643804|H,0.2711065082,1.3085160329,0.6103414551|H,0.2710909262,1.308 5281581,2.2569662877|B,-1.7619607322,0.8331079426,1.433638155|N,-0.094 2452334,0.8331721599,1.4336539119||Version=EM64W-G09RevD.01|HF=-83.224 6891|RMSD=5.845e-010|RMSF=1.371e-006|Dipole=2.1892744,0.0000803,0.0000 207|Quadrupole=-4.8182751,2.4092109,2.4090642,3.4466888,5.9311466,0.00 02501|PG=C01 [X(B1H6N1)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 18:54:05 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=2,15=1,40=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq.chk" ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-2.0668984981,2.0038117056,1.4336265024 H,0,-2.066818731,0.2477296656,0.4197677845 H,0,-2.0668378855,0.2477448427,2.4475115231 H,0,0.2711376458,-0.1174975072,1.4336643804 H,0,0.2711065082,1.3085160329,0.6103414551 H,0,0.2710909262,1.3085281581,2.2569662877 B,0,-1.7619607322,0.8331079426,1.433638155 N,0,-0.0942452334,0.8331721599,1.4336539119 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) 113.8739 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8739 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5974 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) 104.5973 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8766 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8766 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0217 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8765 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0227 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0227 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0002 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0002 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 59.9998 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9998 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 -2.066898 2.003812 1.433627 2 1 0 -2.066819 0.247730 0.419768 3 1 0 -2.066838 0.247745 2.447512 4 1 0 0.271138 -0.117498 1.433664 5 1 0 0.271107 1.308516 0.610341 6 1 0 0.271091 1.308528 2.256966 7 5 0 -1.761961 0.833108 1.433638 8 7 0 -0.094245 0.833172 1.433654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027744 0.000000 4 H 3.156955 2.574377 2.574377 0.000000 5 H 2.574393 2.574389 3.156963 1.646625 0.000000 6 H 2.574394 3.156963 2.574389 1.646625 1.646625 7 B 1.209766 1.209768 1.209768 2.244357 2.244369 8 N 2.293852 2.293851 2.293851 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244369 0.000000 8 N 1.018468 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936060 17.5068440 17.5068403 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427405572 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 off. 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\jcw311\3rd yr INROGANIC COMPlab\nh3bh3_opt\jw_nh3bh3_freq.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=2589421. 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) = -83.2246891064 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 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 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90679 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -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 0.418937 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418937 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418937 7 B 0.417382 0.417381 0.417381 -0.017554 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417382 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582088 0.182974 8 N 0.182974 6.475570 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302275 5 H 0.302274 6 H 0.302274 7 B 0.035456 8 N -0.591431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 APT charges: 1 1 H -0.235327 2 H -0.235331 3 H -0.235331 4 H 0.180659 5 H 0.180658 6 H 0.180658 7 B 0.527375 8 N -0.363361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178613 8 N 0.178613 Electronic spatial extent (au): = 345.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0002 Z= 0.0001 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2944 YY= -15.5731 ZZ= -15.5733 XY= 4.6359 XZ= 7.9776 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4807 YY= 3.2405 ZZ= 3.2403 XY= 4.6359 XZ= 7.9776 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.6444 YYY= -40.5150 ZZZ= -66.9801 XYY= 24.8224 XXY= -21.0735 XXZ= -36.2631 XZZ= 32.3971 YZZ= -11.3826 YYZ= -22.3262 XYZ= 6.6462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.7331 YYYY= -104.4449 ZZZZ= -226.3361 XXXY= 58.0220 XXXZ= 99.8451 YYYX= 56.1338 YYYZ= -58.0839 ZZZX= 106.5440 ZZZY= -48.9570 XXYY= -65.0616 XXZZ= -99.4929 YYZZ= -51.5934 XXYZ= -30.2120 YYXZ= 35.5863 ZZXY= 26.4604 N-N= 4.044274055719D+01 E-N=-2.729732244207D+02 KE= 8.236809706644D+01 Exact polarizability: 22.944 0.000 24.101 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.232 0.000 0.000 31.232 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 --- -3.6784 -3.0945 -0.0008 0.0009 0.0010 3.4461 Low frequencies --- 263.3379 632.9598 638.4306 Diagonal vibrational polarizability: 5.0241934 2.5456610 2.5455369 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 -- 263.3379 632.9598 638.4306 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0130 3.5490 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4877 1069.1601 1069.1744 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5457 40.5042 40.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.15 0.63 0.04 0.00 0.00 0.00 0.17 2 1 -0.40 -0.02 0.12 -0.31 0.14 -0.06 -0.54 -0.06 0.07 3 1 0.40 0.02 0.12 -0.31 0.14 0.06 0.55 0.06 0.07 4 1 0.00 0.00 0.21 -0.45 -0.07 0.00 0.00 0.00 -0.13 5 1 0.51 0.02 0.18 0.22 -0.11 -0.03 -0.39 -0.03 -0.08 6 1 -0.51 -0.02 0.18 0.22 -0.11 0.03 0.39 0.03 -0.08 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.1898 1203.5465 1203.5486 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9580 3.4676 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 2 1 0.55 -0.09 -0.15 0.24 -0.38 0.09 0.14 0.53 -0.38 3 1 0.55 -0.09 0.15 -0.24 0.38 0.09 0.14 0.53 0.38 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7700 1676.0257 1676.0288 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6426 27.5652 27.5670 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 0.00 0.02 2 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 5 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.07 6 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 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 -- 2471.9791 2532.0673 2532.0992 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2011 231.2508 231.2402 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.35 3 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -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 -0.01 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 -- 3464.1174 3581.1669 3581.1795 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2521 8.2521 IR Inten -- 2.5118 27.9593 27.9595 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 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 5 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 6 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 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 -- 24.55644 103.08775 103.08777 X 1.00000 -0.00001 -0.00004 Y 0.00004 -0.00257 1.00000 Z 0.00001 1.00000 0.00257 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49361 17.50684 17.50684 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97115 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.88 910.69 918.56 918.64 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.80 2411.42 2411.43 3556.62 3643.08 3643.12 4984.09 5152.49 5152.51 Zero-point correction= 0.070072 (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= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.541 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 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.378995D-21 -21.421367 -49.324520 Total V=0 0.645169D+11 10.809674 24.890194 Vib (Bot) 0.963282D-32 -32.016246 -73.720132 Vib (Bot) 1 0.736359D+00 -0.132910 -0.306037 Vib (V=0) 0.163981D+01 0.214794 0.494582 Vib (V=0) 1 0.139007D+01 0.143037 0.329354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662639 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000106 0.000001367 0.000000001 2 1 -0.000000518 -0.000000541 -0.000001035 3 1 -0.000000519 -0.000000542 0.000001036 4 1 0.000001418 -0.000000392 -0.000000001 5 1 0.000001258 0.000000219 -0.000000452 6 1 0.000001257 0.000000220 0.000000449 7 5 0.000002442 0.000000438 -0.000000003 8 7 -0.000005233 -0.000000769 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001458 RMS 0.000000747 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 --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08083 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44957 0.44957 0.45021 Angle between quadratic step and forces= 28.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000594 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 0.00001 0.00001 2.28614 R3 2.28613 0.00000 0.00000 0.00001 0.00001 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 3.15153 0.00000 0.00000 -0.00002 -0.00002 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 1.98748 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 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93769 0.00000 0.00000 0.00002 0.00002 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A12 1.93771 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 0.00000 0.00000 -1.04720 D5 1.04719 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 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000021 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.586062D-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) 113.8739 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8739 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5974 -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) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8766 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8766 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0217 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8765 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0227 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0002 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0002 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0002 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0002 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JCW311|27 -Feb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 frequency||0,1|H,-2.0668984981,2.0038117056,1.43 36265024|H,-2.066818731,0.2477296656,0.4197677845|H,-2.0668378855,0.24 77448427,2.4475115231|H,0.2711376458,-0.1174975072,1.4336643804|H,0.27 11065082,1.3085160329,0.6103414551|H,0.2710909262,1.3085281581,2.25696 62877|B,-1.7619607322,0.8331079426,1.433638155|N,-0.0942452334,0.83317 21599,1.4336539119||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD=1.048 e-010|RMSF=1.371e-006|ZeroPoint=0.0700725|Thermal=0.073917|Dipole=2.18 92744,0.0000803,0.0000207|DipoleDeriv=-0.196393,-0.0138789,-0.0000008, 0.0880362,-0.4050936,0.0000031,-0.0000015,0.0000021,-0.1044947,-0.1963 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 18:54:31 2014.