Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=tig ht ---------------------------------------------------------------------- 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=2,38=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=2,38=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 v2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.913 0.54047 -0.00004 H -0.91308 -0.88572 -0.82339 H -0.91309 -0.88568 0.82337 H 1.42557 -1.58119 0.00003 H 1.42538 0.17532 -1.01411 H 1.42536 0.17537 1.01408 N -0.54758 -0.41031 -0.00001 B 1.12056 -0.41024 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.21 estimate D2E/DX2 ! ! R5 R(5,8) 1.21 estimate D2E/DX2 ! ! R6 R(6,8) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8729 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8729 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0212 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8693 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0299 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0297 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8796 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8796 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5972 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8728 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.591 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.591 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9968 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9962 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0005 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0029 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9959 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0002 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9963 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0033 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 -0.912996 0.540469 -0.000035 2 1 0 -0.913076 -0.885715 -0.823386 3 1 0 -0.913087 -0.885683 0.823372 4 1 0 1.425568 -1.581194 0.000029 5 1 0 1.425379 0.175321 -1.014108 6 1 0 1.425362 0.175368 1.014085 7 7 0 -0.547575 -0.410312 -0.000014 8 5 0 1.120564 -0.410240 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646787 0.000000 3 H 1.646787 1.646758 0.000000 4 H 3.157584 2.575065 2.575060 0.000000 5 H 2.574815 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574984 2.028255 2.028193 7 N 1.018586 1.018597 1.018598 2.294397 2.294319 8 B 2.244819 2.244935 2.244933 1.210025 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 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): 73.4666959 17.4986359 17.4984940 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 40.4345798417 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-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) = -83.2246889322 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -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 1.76065 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 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 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418947 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766690 -0.020036 -0.020036 5 H -0.001438 -0.001439 0.003400 -0.020036 0.766731 -0.020043 6 H -0.001438 0.003400 -0.001439 -0.020036 -0.020043 0.766731 7 N 0.338493 0.338484 0.338484 -0.027544 -0.027549 -0.027549 8 B -0.017534 -0.017531 -0.017531 0.417349 0.417341 0.417341 7 8 1 H 0.338493 -0.017534 2 H 0.338484 -0.017531 3 H 0.338484 -0.017531 4 H -0.027544 0.417349 5 H -0.027549 0.417341 6 H -0.027549 0.417341 7 N 6.475961 0.182829 8 B 0.182829 3.582073 Mulliken charges: 1 1 H 0.302281 2 H 0.302270 3 H 0.302270 4 H -0.116946 5 H -0.116966 6 H -0.116966 7 N -0.591609 8 B 0.035665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315213 8 B -0.315213 Electronic spatial extent (au): = 132.4641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1532 YY= -15.5745 ZZ= -15.5752 XY= 2.2830 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7189 YY= 0.8598 ZZ= 0.8591 XY= 2.2830 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8342 YYY= 20.7599 ZZZ= 0.0003 XYY= -11.9067 XXY= 7.4470 XXZ= 0.0001 XZZ= -10.9702 YZZ= 4.7977 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.6418 YYYY= -52.6357 ZZZZ= -34.2963 XXXY= 11.4181 XXXZ= -0.0001 YYYX= 13.3920 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -30.0840 XXZZ= -27.0290 YYZZ= -12.7471 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 4.9918 N-N= 4.043457984172D+01 E-N=-2.729557843887D+02 KE= 8.236640145006D+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 0.000039423 -0.000090836 -0.000000002 2 1 0.000048232 0.000051381 0.000081002 3 1 0.000048195 0.000051552 -0.000081252 4 1 -0.000036203 0.000112997 0.000000037 5 1 -0.000034291 -0.000062787 0.000099927 6 1 -0.000034237 -0.000062692 -0.000099624 7 7 -0.000029326 -0.000012397 0.000000358 8 5 -0.000001793 0.000012784 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112997 RMS 0.000057120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122717 RMS 0.000056323 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=-3.20324293D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028158 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 1.92485 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R2 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R3 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R4 2.28662 -0.00012 0.00000 -0.00050 -0.00050 2.28612 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A3 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93767 A4 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A5 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A6 1.93783 -0.00001 0.00000 -0.00006 -0.00006 1.93777 A7 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A8 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A9 1.82557 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A10 1.98745 0.00001 0.00000 0.00008 0.00008 1.98753 A11 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A12 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D3 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D4 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D6 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D9 -1.04726 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 0.000536 0.000060 NO RMS Displacement 0.000282 0.000040 NO Predicted change in Energy=-1.601621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.912800 0.540361 -0.000036 2 1 0 -0.912810 -0.885663 -0.823309 3 1 0 -0.912822 -0.885628 0.823296 4 1 0 1.425284 -1.580940 0.000028 5 1 0 1.425148 0.175184 -1.013905 6 1 0 1.425131 0.175229 1.013883 7 7 0 -0.547423 -0.410311 -0.000014 8 5 0 1.120429 -0.410218 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646609 1.646605 0.000000 4 H 3.156985 2.574486 2.574484 0.000000 5 H 2.574351 2.574446 3.157014 2.027815 0.000000 6 H 2.574350 3.157014 2.574445 2.027815 2.027789 7 N 1.018468 1.018471 1.018471 2.293893 2.293865 8 B 2.244464 2.244537 2.244536 1.209763 1.209774 6 7 8 6 H 0.000000 7 N 2.293865 0.000000 8 B 1.209774 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): 73.4914182 17.5049854 17.5049363 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 40.4414802215 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\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.chk" B after Tr= 0.000036 0.000008 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-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) = -83.2246890994 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -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 0.000000858 0.000001367 -0.000000007 2 1 0.000004601 -0.000000007 -0.000001161 3 1 0.000004557 0.000000006 0.000001138 4 1 0.000007403 0.000002173 0.000000022 5 1 0.000007505 -0.000004077 0.000003040 6 1 0.000007538 -0.000004080 -0.000002989 7 7 0.000011742 0.000000243 0.000000051 8 5 -0.000044205 0.000004375 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044205 RMS 0.000009963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021759 RMS 0.000006632 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 0.06589 0.06603 Eigenvalues --- 0.15384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16098 0.18592 0.23934 0.23946 0.24730 Eigenvalues --- 0.44555 0.44563 0.45143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.08403022D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04595 -0.04595 Iteration 1 RMS(Cart)= 0.00003851 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 -0.00001 0.00001 0.00000 1.92462 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R4 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R5 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R7 3.15178 -0.00002 -0.00002 -0.00010 -0.00013 3.15165 A1 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A2 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A3 1.93767 0.00000 0.00000 0.00001 0.00001 1.93768 A4 1.88276 0.00000 0.00000 0.00002 0.00003 1.88279 A5 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A6 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A7 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A8 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A9 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A10 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A11 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A12 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D4 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D8 -3.14155 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 0.000139 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-3.923901D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.912812 0.540364 -0.000037 2 1 0 -0.912779 -0.885666 -0.823314 3 1 0 -0.912792 -0.885630 0.823302 4 1 0 1.425280 -1.580906 0.000027 5 1 0 1.425166 0.175160 -1.013882 6 1 0 1.425149 0.175205 1.013861 7 7 0 -0.547428 -0.410303 -0.000014 8 5 0 1.120356 -0.410209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646617 0.000000 3 H 1.646617 1.646616 0.000000 4 H 3.156970 2.574446 2.574446 0.000000 5 H 2.574373 2.574423 3.156987 2.027753 0.000000 6 H 2.574372 3.156987 2.574423 2.027753 2.027744 7 N 1.018467 1.018467 1.018467 2.293881 2.293867 8 B 2.244406 2.244447 2.244447 1.209756 1.209762 6 7 8 6 H 0.000000 7 N 2.293867 0.000000 8 B 1.209762 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): 73.4935466 17.5058806 17.5058631 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 40.4421757915 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\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.chk" B after Tr= -0.000035 0.000008 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-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) = -83.2246891048 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -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 -0.000001040 0.000001730 -0.000000001 2 1 0.000000531 -0.000000998 -0.000001901 3 1 0.000000507 -0.000000996 0.000001898 4 1 0.000002853 -0.000003652 0.000000009 5 1 0.000003229 0.000000558 -0.000002722 6 1 0.000003243 0.000000547 0.000002722 7 7 0.000012886 0.000001439 0.000000012 8 5 -0.000022210 0.000001373 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022210 RMS 0.000005534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012884 RMS 0.000003149 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= -5.33D-09 DEPred=-3.92D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05378 0.05428 0.06384 0.06603 Eigenvalues --- 0.09628 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16067 0.18708 0.23943 0.23946 0.26770 Eigenvalues --- 0.44563 0.44569 0.45827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.21692670D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.61854 -0.64002 0.02148 Iteration 1 RMS(Cart)= 0.00002890 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 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R5 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R7 3.15165 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A2 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A3 1.93768 0.00000 0.00000 0.00001 0.00002 1.93770 A4 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A7 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A8 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A9 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A10 1.98749 0.00000 -0.00003 0.00001 -0.00002 1.98748 A11 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A12 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04721 0.00000 0.00000 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 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04720 D8 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D9 -1.04720 0.00000 0.00001 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 0.000029 0.000040 YES Predicted change in Energy=-1.291766D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.912816 0.540368 -0.000037 2 1 0 -0.912745 -0.885670 -0.823318 3 1 0 -0.912757 -0.885634 0.823306 4 1 0 1.425258 -1.580901 0.000027 5 1 0 1.425166 0.175152 -1.013883 6 1 0 1.425150 0.175196 1.013861 7 7 0 -0.547416 -0.410295 -0.000014 8 5 0 1.120300 -0.410202 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 N 1.018468 1.018468 1.018468 2.293852 2.293852 8 B 2.244358 2.244369 2.244369 1.209766 1.209768 6 7 8 6 H 0.000000 7 N 2.293852 0.000000 8 B 1.209768 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 17.5068415 17.5068376 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 40.4427388771 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\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.chk" B after Tr= -0.000015 0.000008 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-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) = -83.2246891062 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -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 -0.000001366 0.000000388 0.000000001 2 1 -0.000001264 -0.000000224 -0.000000441 3 1 -0.000001269 -0.000000225 0.000000442 4 1 0.000000118 -0.000001363 -0.000000002 5 1 0.000000512 0.000000543 -0.000001039 6 1 0.000000512 0.000000540 0.000001028 7 7 0.000005228 0.000000765 -0.000000003 8 5 -0.000002471 -0.000000423 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005228 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000742 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= -1.43D-09 DEPred=-1.29D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05309 0.05428 0.06372 0.06602 Eigenvalues --- 0.09057 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16518 0.19565 0.23931 0.23946 0.24079 Eigenvalues --- 0.44563 0.44567 0.44718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.51573995D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18650 -0.26854 0.07791 0.00413 Iteration 1 RMS(Cart)= 0.00000381 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 0.00001 0.00000 0.00001 2.28613 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R7 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A3 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A4 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 0.00000 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 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.266821D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8766 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8766 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0217 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8765 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0226 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8739 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0002 -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) 60.0002 -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 -0.912816 0.540368 -0.000037 2 1 0 -0.912745 -0.885670 -0.823318 3 1 0 -0.912757 -0.885634 0.823306 4 1 0 1.425258 -1.580901 0.000027 5 1 0 1.425166 0.175152 -1.013883 6 1 0 1.425150 0.175196 1.013861 7 7 0 -0.547416 -0.410295 -0.000014 8 5 0 1.120300 -0.410202 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 N 1.018468 1.018468 1.018468 2.293852 2.293852 8 B 2.244358 2.244369 2.244369 1.209766 1.209768 6 7 8 6 H 0.000000 7 N 2.293852 0.000000 8 B 1.209768 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 17.5068415 17.5068376 ********************************************************************** 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 0.418937 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418937 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418937 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -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 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017553 -0.017553 0.417382 0.417381 0.417381 7 8 1 H 0.338533 -0.017554 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027571 0.417382 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475570 0.182974 8 B 0.182974 3.582088 Mulliken charges: 1 1 H 0.302275 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116950 6 H -0.116950 7 N -0.591431 8 B 0.035456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315393 8 B -0.315393 Electronic spatial extent (au): = 132.4244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1532 YY= -15.5732 ZZ= -15.5735 XY= 2.2828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7199 YY= 0.8601 ZZ= 0.8598 XY= 2.2828 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8265 YYY= 20.7573 ZZZ= 0.0003 XYY= -11.9038 XXY= 7.4472 XXZ= 0.0001 XZZ= -10.9671 YZZ= 4.7971 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.5868 YYYY= -52.6210 ZZZZ= -34.2846 XXXY= 11.4139 XXXZ= -0.0001 YYYX= 13.3887 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -30.0732 XXZZ= -27.0181 YYZZ= -12.7430 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 4.9899 N-N= 4.044273887710D+01 E-N=-2.729732208415D+02 KE= 8.236809685238D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JQ411|23- Jan-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine opt=tight||NH3BH3 frequency v2||0,1|H,-0.9128160258,0.5403677886, -0.0000370905|H,-0.912744574,-0.8856696892,-0.8233184342|H,-0.91275740 26,-0.8856338047,0.8233064092|H,1.4252575164,-1.5809006638,0.000027340 6|H,1.4251655989,0.1751518782,-1.0138825336|H,1.4251495667,0.175195716 6,1.0138612471|N,-0.5474156635,-0.4102951907,-0.0000135224|B,1.1202999 839,-0.4102020351,-0.0000004162||Version=EM64W-G09RevD.01|HF=-83.22468 91|RMSD=3.932e-009|RMSF=1.370e-006|Dipole=-2.1892743,-0.0001185,-0.000 0172|Quadrupole=-1.2787023,0.6394457,0.6392566,1.6972164,0.000023,0.00 00133|PG=C01 [X(B1H6N1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 14:44:31 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=2,98=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\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.chk" ------------------- NH3BH3 frequency v2 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.9128160258,0.5403677886,-0.0000370905 H,0,-0.912744574,-0.8856696892,-0.8233184342 H,0,-0.9127574026,-0.8856338047,0.8233064092 H,0,1.4252575164,-1.5809006638,0.0000273406 H,0,1.4251655989,0.1751518782,-1.0138825336 H,0,1.4251495667,0.1751957166,1.0138612471 N,0,-0.5474156635,-0.4102951907,-0.0000135224 B,0,1.1202999839,-0.4102020351,-0.0000004162 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8766 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8766 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0217 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8765 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8739 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8739 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5974 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.874 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5973 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5973 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0002 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) 60.0002 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 -0.912816 0.540368 -0.000037 2 1 0 -0.912745 -0.885670 -0.823318 3 1 0 -0.912757 -0.885634 0.823306 4 1 0 1.425258 -1.580901 0.000027 5 1 0 1.425166 0.175152 -1.013883 6 1 0 1.425150 0.175196 1.013861 7 7 0 -0.547416 -0.410295 -0.000014 8 5 0 1.120300 -0.410202 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 N 1.018468 1.018468 1.018468 2.293852 2.293852 8 B 2.244358 2.244369 2.244369 1.209766 1.209768 6 7 8 6 H 0.000000 7 N 2.293852 0.000000 8 B 1.209768 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 17.5068415 17.5068376 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 40.4427388771 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\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_v2.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-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) = -83.2246891062 A.U. after 1 cycles NFock= 1 Conv=0.88D-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 0.418937 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418937 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418937 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -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 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017553 -0.017553 0.417382 0.417381 0.417381 7 8 1 H 0.338533 -0.017554 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027571 0.417382 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475570 0.182974 8 B 0.182974 3.582088 Mulliken charges: 1 1 H 0.302275 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116950 6 H -0.116950 7 N -0.591431 8 B 0.035456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315393 8 B -0.315393 APT charges: 1 1 H 0.180659 2 H 0.180658 3 H 0.180658 4 H -0.235327 5 H -0.235330 6 H -0.235330 7 N -0.363361 8 B 0.527375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178613 8 B -0.178613 Electronic spatial extent (au): = 132.4244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1532 YY= -15.5732 ZZ= -15.5735 XY= 2.2828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7199 YY= 0.8601 ZZ= 0.8598 XY= 2.2828 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8265 YYY= 20.7573 ZZZ= 0.0003 XYY= -11.9038 XXY= 7.4472 XXZ= 0.0001 XZZ= -10.9671 YZZ= 4.7971 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.5868 YYYY= -52.6210 ZZZZ= -34.2846 XXXY= 11.4139 XXXZ= -0.0001 YYYX= 13.3887 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -30.0732 XXZZ= -27.0181 YYZZ= -12.7430 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 4.9899 N-N= 4.044273887710D+01 E-N=-2.729732211305D+02 KE= 8.236809693643D+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 --- -3.6732 -3.0928 -0.0002 0.0010 0.0012 3.4521 Low frequencies --- 263.3379 632.9595 638.4305 Diagonal vibrational polarizability: 5.0241951 2.5456610 2.5455372 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 632.9595 638.4305 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 -0.45 0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.29 0.20 -0.02 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.02 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 638.4876 1069.1600 1069.1743 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5457 40.5041 40.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 2 1 0.51 0.02 -0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 3 1 -0.51 -0.02 -0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 4 1 0.00 0.00 -0.15 0.63 0.04 0.00 0.00 0.00 -0.17 5 1 -0.40 -0.02 -0.12 -0.31 0.14 0.06 -0.55 -0.06 -0.07 6 1 0.40 0.02 -0.12 -0.31 0.14 -0.06 0.55 0.06 -0.07 7 7 0.00 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 8 5 0.00 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 7 8 9 A A A Frequencies -- 1196.1897 1203.5465 1203.5486 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9580 3.4677 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 5 1 0.55 -0.09 0.15 -0.24 0.38 0.09 0.14 0.53 0.38 6 1 0.55 -0.09 -0.15 0.24 -0.38 0.09 0.14 0.53 -0.38 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.7701 1676.0257 1676.0289 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6425 27.5652 27.5670 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.08 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2471.9791 2532.0674 2532.0991 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2011 231.2507 231.2401 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 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.19 -0.35 6 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.34 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.1173 3581.1666 3581.1795 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2521 8.2521 IR Inten -- 2.5118 27.9592 27.9595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 2 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 3 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55644 103.08777 103.08779 X 1.00000 -0.00001 -0.00006 Y 0.00006 -0.00340 0.99999 Z 0.00001 0.99999 0.00340 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 0.378996D-21 -21.421366 -49.324517 Total V=0 0.645170D+11 10.809674 24.890194 Vib (Bot) 0.963285D-32 -32.016245 -73.720129 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 -0.000001366 0.000000392 0.000000001 2 1 -0.000001263 -0.000000225 -0.000000442 3 1 -0.000001267 -0.000000226 0.000000444 4 1 0.000000118 -0.000001364 -0.000000002 5 1 0.000000514 0.000000544 -0.000001041 6 1 0.000000513 0.000000541 0.000001030 7 7 0.000005230 0.000000763 -0.000000003 8 5 -0.000002479 -0.000000425 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005230 RMS 0.000001371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001389 RMS 0.000000742 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= 28.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R6 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R7 3.15153 0.00000 0.00000 -0.00002 -0.00002 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A3 1.93770 0.00000 0.00000 0.00002 0.00002 1.93771 A4 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A6 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 0.00000 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 0.000019 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.480970D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8766 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8766 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0217 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8765 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0226 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8739 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0002 -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) 60.0002 -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-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JQ411|23- Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||NH3BH3 frequency v2||0,1|H,-0.9128160258,0.5403677886,-0 .0000370905|H,-0.912744574,-0.8856696892,-0.8233184342|H,-0.9127574026 ,-0.8856338047,0.8233064092|H,1.4252575164,-1.5809006638,0.0000273406| H,1.4251655989,0.1751518782,-1.0138825336|H,1.4251495667,0.1751957166, 1.0138612471|N,-0.5474156635,-0.4102951907,-0.0000135224|B,1.120299983 9,-0.4102020351,-0.0000004162||Version=EM64W-G09RevD.01|HF=-83.2246891 |RMSD=8.789e-010|RMSF=1.371e-006|ZeroPoint=0.0700725|Thermal=0.073917| Dipole=-2.1892744,-0.0001185,-0.0000172|DipoleDeriv=0.166165,0.0605097 ,-0.0000016,0.0372435,0.1719788,0.000001,-0.0000011,0.0000012,0.203833 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW 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 14:45:00 2014.