Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4316. 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 24-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09649 0.41342 -0.85608 H -1.09649 -0.9481 0.07001 H -1.09649 0.53468 0.78607 H 1.24148 -0.50913 1.05422 H 1.24148 -0.65842 -0.96802 H 1.24148 1.16754 -0.08619 N -0.73113 0. 0. B 0.93658 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 estimate D2E/DX2 ! ! R2 R(2,7) 1.0185 estimate D2E/DX2 ! ! R3 R(3,7) 1.0185 estimate D2E/DX2 ! ! R4 R(4,8) 1.2098 estimate D2E/DX2 ! ! R5 R(5,8) 1.2098 estimate D2E/DX2 ! ! R6 R(6,8) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.876 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.876 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.023 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8761 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0227 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0228 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8738 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8738 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5974 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8738 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5976 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5975 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9991 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9992 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0009 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9991 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0008 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9991 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0009 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9992 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413421 -0.856078 2 1 0 -1.096490 -0.948098 0.070006 3 1 0 -1.096492 0.534675 0.786073 4 1 0 1.241476 -0.509127 1.054217 5 1 0 1.241480 -0.658415 -0.968024 6 1 0 1.241478 1.167542 -0.086191 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156965 2.574384 2.574397 0.000000 5 H 2.574391 2.574398 3.156966 2.027744 0.000000 6 H 2.574400 3.156964 2.574387 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293849 2.293852 8 B 2.244369 2.244366 2.244368 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667710 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.854511 0.412498 -1.098062 2 1 0 -0.066373 -0.952533 -1.092866 3 1 0 -0.788090 0.527487 -1.098523 4 1 0 -1.052286 -0.508405 1.243409 5 1 0 0.970510 -0.649979 1.243982 6 1 0 0.081720 1.172589 1.237016 7 7 0 0.000011 -0.002788 -0.731120 8 5 0 -0.000014 0.003572 0.936577 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935944 17.5068850 17.5068819 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427426364 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891113 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418939 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338533 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475569 0.182975 8 B 0.182975 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591429 8 B 0.035457 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): = 117.9163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0212 Z= -5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1783 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3316 YYY= -1.6494 ZZZ= -18.3851 XYY= -0.3311 XXY= 1.5257 XXZ= -8.1120 XZZ= 0.0000 YZZ= -0.0083 YYZ= -8.1001 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2741 ZZZZ= -106.6752 XXXY= -0.0006 XXXZ= -0.1626 YYYX= 0.0019 YYYZ= 0.6282 ZZZX= 0.0005 ZZZY= -0.1378 XXYY= -11.4343 XXZZ= -23.5079 YYZZ= -23.5198 XXYZ= -0.8126 YYXZ= 0.1633 ZZXY= -0.0013 N-N= 4.044274263643D+01 E-N=-2.729732180912D+02 KE= 8.236808740184D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000373 -0.000000082 -0.000000096 2 1 0.000000065 0.000000619 -0.000000081 3 1 -0.000000162 -0.000000116 0.000000236 4 1 0.000000021 -0.000000081 0.000000214 5 1 -0.000000077 -0.000000014 -0.000000163 6 1 -0.000000349 0.000000025 -0.000000025 7 7 0.000000918 -0.000000782 -0.000000245 8 5 -0.000000043 0.000000431 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000918 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000230 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15152 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D2 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.825063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413424 -0.856077 2 1 0 -1.096490 -0.948097 0.070002 3 1 0 -1.096490 0.534672 0.786075 4 1 0 1.241476 -0.509125 1.054219 5 1 0 1.241479 -0.658418 -0.968023 6 1 0 1.241476 1.167542 -0.086194 7 7 0 -0.731124 0.000000 -0.000001 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646622 1.646622 0.000000 4 H 3.156965 2.574386 2.574393 0.000000 5 H 2.574392 2.574394 3.156964 2.027745 0.000000 6 H 2.574397 3.156962 2.574386 2.027746 2.027745 7 N 1.018470 1.018469 1.018470 2.293848 2.293849 8 B 2.244370 2.244366 2.244366 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209770 1.667709 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096495 0.769670 0.558026 2 1 0 1.096490 -0.868102 0.387541 3 1 0 1.096490 0.098429 -0.945569 4 1 0 -1.241476 -0.947824 -0.687178 5 1 0 -1.241478 -0.121201 1.164428 6 1 0 -1.241475 1.069026 -0.477251 7 7 0 0.731125 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935772 17.5069066 17.5069058 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427565969 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.686342 0.170125 0.685678 -0.172739 Ang= 93.32 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890864 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000067 0.000000274 -0.000000277 2 1 -0.000000493 -0.000000222 -0.000000138 3 1 0.000000090 -0.000000209 -0.000000212 4 1 0.000000042 0.000000155 -0.000000218 5 1 -0.000000208 -0.000000088 0.000000014 6 1 0.000000117 -0.000000083 0.000000191 7 7 0.000000406 -0.000000017 0.000000956 8 5 0.000000113 0.000000192 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000956 RMS 0.000000287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000199 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= 2.50D-08 DEPred=-3.83D-12 R=-6.53D+03 Trust test=-6.53D+03 RLast= 1.97D-05 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00131 0.05414 0.05811 0.06578 0.06946 Eigenvalues --- 0.09913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18409 0.21709 0.23888 0.23966 0.27972 Eigenvalues --- 0.43045 0.44583 0.70191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.12485770D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.12291 -0.12291 Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 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 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D2 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D3 1.04721 0.00000 0.00000 -0.00003 -0.00003 1.04718 D4 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D5 1.04721 0.00000 0.00000 -0.00003 -0.00003 1.04718 D6 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D7 1.04721 0.00000 0.00000 -0.00003 -0.00003 1.04718 D8 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.793952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096493 0.413437 -0.856070 2 1 0 -1.096492 -0.948096 0.069986 3 1 0 -1.096488 0.534658 0.786083 4 1 0 1.241476 -0.509113 1.054226 5 1 0 1.241476 -0.658429 -0.968016 6 1 0 1.241473 1.167542 -0.086206 7 7 0 -0.731121 -0.000001 -0.000001 8 5 0 0.936585 0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646619 0.000000 3 H 1.646622 1.646619 0.000000 4 H 3.156965 2.574399 2.574380 0.000000 5 H 2.574399 2.574383 3.156960 2.027747 0.000000 6 H 2.574384 3.156961 2.574392 2.027747 2.027748 7 N 1.018471 1.018469 1.018470 2.293846 2.293844 8 B 2.244370 2.244368 2.244365 1.209771 1.209770 6 7 8 6 H 0.000000 7 N 2.293843 0.000000 8 B 1.209769 1.667707 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096496 0.663335 -0.681008 2 1 0 1.096494 0.258101 0.914968 3 1 0 1.096488 -0.921440 -0.233961 4 1 0 -1.241476 -0.816887 0.838618 5 1 0 -1.241472 1.134709 0.288136 6 1 0 -1.241472 -0.317821 -1.126754 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936584 0.000001 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935741 17.5069423 17.5069386 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427776257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.756453 0.654048 0.000000 0.000000 Ang= 81.70 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890781 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000405 -0.000000185 0.000000876 2 1 -0.000000282 -0.000000986 0.000000379 3 1 -0.000000288 0.000000052 -0.000000177 4 1 0.000000432 0.000000106 -0.000000129 5 1 0.000000806 0.000000138 -0.000000263 6 1 0.000000917 0.000000461 -0.000000214 7 7 0.000000188 0.000001142 -0.000000653 8 5 -0.000002177 -0.000000729 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001143 RMS 0.000000516 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= 8.26D-09 DEPred=-6.79D-12 R=-1.22D+03 Trust test=-1.22D+03 RLast= 8.42D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00205 0.05388 0.05831 0.06617 0.07223 Eigenvalues --- 0.10636 0.16000 0.16000 0.16000 0.17616 Eigenvalues --- 0.21060 0.22623 0.23914 0.27348 0.29728 Eigenvalues --- 0.44581 0.50440 0.74002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.11705589D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34947 0.28805 0.36248 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 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 1.98748 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 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14159 D2 -1.04722 0.00000 0.00002 -0.00001 0.00002 -1.04720 D3 1.04718 0.00000 0.00002 -0.00001 0.00001 1.04719 D4 -1.04722 0.00000 0.00002 0.00000 0.00002 -1.04720 D5 1.04718 0.00000 0.00002 0.00000 0.00002 1.04719 D6 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14159 D7 1.04718 0.00000 0.00002 -0.00001 0.00001 1.04719 D8 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D9 -1.04722 0.00000 0.00002 -0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.001075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413430 -0.856073 2 1 0 -1.096492 -0.948097 0.069995 3 1 0 -1.096491 0.534665 0.786078 4 1 0 1.241477 -0.509119 1.054222 5 1 0 1.241479 -0.658423 -0.968020 6 1 0 1.241476 1.167542 -0.086199 7 7 0 -0.731123 -0.000001 -0.000001 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646620 0.000000 3 H 1.646621 1.646620 0.000000 4 H 3.156966 2.574393 2.574389 0.000000 5 H 2.574396 2.574392 3.156964 2.027746 0.000000 6 H 2.574392 3.156963 2.574391 2.027746 2.027746 7 N 1.018470 1.018469 1.018470 2.293848 2.293848 8 B 2.244369 2.244368 2.244366 1.209771 1.209770 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209770 1.667708 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096495 0.729020 -0.610176 2 1 0 1.096493 0.163917 0.936438 3 1 0 1.096490 -0.892940 -0.326262 4 1 0 -1.241476 -0.897762 0.751404 5 1 0 -1.241477 1.099616 0.401783 6 1 0 -1.241476 -0.201854 -1.153187 7 7 0 0.731124 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936035 17.5069179 17.5069171 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427632961 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998709 -0.050801 0.000000 0.000000 Ang= -5.82 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890424 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000028 -0.000000005 0.000000017 2 1 -0.000000072 -0.000000850 0.000000158 3 1 -0.000000165 0.000000102 -0.000000060 4 1 0.000000015 0.000000079 -0.000000349 5 1 0.000000129 0.000000235 0.000000354 6 1 0.000000046 0.000000032 0.000000065 7 7 0.000000177 0.000000629 0.000000172 8 5 -0.000000159 -0.000000222 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000790 RMS 0.000000213 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= 3.57D-08 DEPred=-1.00D-11 R=-3.56D+03 Trust test=-3.56D+03 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 Eigenvalues --- 0.00124 0.05374 0.05803 0.06647 0.07211 Eigenvalues --- 0.09699 0.15402 0.16000 0.16000 0.17095 Eigenvalues --- 0.19092 0.22688 0.23894 0.27569 0.35581 Eigenvalues --- 0.43760 0.59224 0.67749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.93301098D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39113 0.03155 0.19473 0.38259 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D2 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D5 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D6 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.357934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413425 -0.856076 2 1 0 -1.096491 -0.948097 0.070001 3 1 0 -1.096491 0.534670 0.786075 4 1 0 1.241476 -0.509124 1.054219 5 1 0 1.241479 -0.658419 -0.968022 6 1 0 1.241477 1.167542 -0.086195 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574393 0.000000 5 H 2.574393 2.574395 3.156964 2.027744 0.000000 6 H 2.574396 3.156964 2.574388 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293848 2.293849 8 B 2.244369 2.244367 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209770 1.667708 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096495 -0.360693 -0.879594 2 1 0 1.096492 0.942099 0.127428 3 1 0 1.096491 -0.581405 0.752168 4 1 0 -1.241476 0.444186 1.083182 5 1 0 -1.241478 0.715970 -0.926266 6 1 0 -1.241476 -1.160156 -0.156914 7 7 0 0.731124 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936132 17.5069115 17.5069095 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427589604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.807122 0.590385 0.000000 0.000000 Ang= 72.37 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890614 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000039 0.000000295 0.000000166 2 1 0.000000101 -0.000000149 -0.000000006 3 1 -0.000000229 0.000000084 0.000000291 4 1 -0.000000045 0.000000016 -0.000000321 5 1 -0.000000035 0.000000048 0.000000024 6 1 -0.000000104 -0.000000035 -0.000000152 7 7 0.000000049 -0.000000472 -0.000000594 8 5 0.000000300 0.000000211 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000594 RMS 0.000000250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000126 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.89D-08 DEPred=-5.36D-12 R= 3.54D+03 Trust test= 3.54D+03 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 Eigenvalues --- 0.00498 0.01939 0.05785 0.06135 0.08254 Eigenvalues --- 0.10368 0.16000 0.16326 0.16977 0.18812 Eigenvalues --- 0.22374 0.24529 0.25259 0.30421 0.33747 Eigenvalues --- 0.54653 0.62463 0.86213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51444 0.60833 -0.17902 -0.20876 0.26502 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 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 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.340492D-13 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) 107.8759 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8759 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0231 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8759 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0229 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0229 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -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) 113.8739 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5975 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5974 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9997 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0004 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9996 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0004 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0004 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9997 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413425 -0.856076 2 1 0 -1.096491 -0.948097 0.070001 3 1 0 -1.096491 0.534670 0.786075 4 1 0 1.241476 -0.509124 1.054219 5 1 0 1.241479 -0.658419 -0.968022 6 1 0 1.241477 1.167542 -0.086195 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574393 0.000000 5 H 2.574393 2.574395 3.156964 2.027744 0.000000 6 H 2.574396 3.156964 2.574388 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293848 2.293849 8 B 2.244369 2.244367 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209770 1.667708 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096495 -0.360693 -0.879594 2 1 0 1.096492 0.942099 0.127428 3 1 0 1.096491 -0.581405 0.752168 4 1 0 -1.241476 0.444186 1.083182 5 1 0 -1.241478 0.715970 -0.926266 6 1 0 -1.241476 -1.160156 -0.156914 7 7 0 0.731124 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936132 17.5069115 17.5069095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766688 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475569 0.182975 8 B 0.182975 3.582086 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035457 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): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= 1.4638 ZZZ= -0.6246 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.4638 YYZ= 0.6246 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6760 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7208 YYYZ= 0.0000 ZZZX= -0.3076 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.3076 ZZXY= -0.7208 N-N= 4.044275896044D+01 E-N=-2.729732532918D+02 KE= 8.236808969551D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SW2711|24 -Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine o pt=vtight||NH3BH3 frequency||0,1|H,-1.0964939873,0.4134250433,-0.85607 57641|H,-1.0964912273,-0.9480971277,0.0700009868|H,-1.0964911497,0.534 6703515,0.7860753075|H,1.2414762647,-0.5091235203,1.0542191233|H,1.241 4793602,-0.6584186201,-0.9680218466|H,1.2414765606,1.1675421178,-0.086 1946864|N,-0.7311239537,-0.0000004674,-0.0000002752|B,0.9365841326,0.0 000002229,0.0000001548||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246 891|RMSD=8.550e-009|RMSF=2.500e-007|Dipole=-2.1892915,-0.0000007,-0.00 00005|Quadrupole=-0.2651937,0.1325976,0.1325961,-0.0000009,0.0000016,0 .0000012|PG=C01 [X(B1H6N1)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... 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 Fri Jan 24 12:11:00 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_freq.chk" ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0964939873,0.4134250433,-0.8560757641 H,0,-1.0964912273,-0.9480971277,0.0700009868 H,0,-1.0964911497,0.5346703515,0.7860753075 H,0,1.2414762647,-0.5091235203,1.0542191233 H,0,1.2414793602,-0.6584186201,-0.9680218466 H,0,1.2414765606,1.1675421178,-0.0861946864 N,0,-0.7311239537,-0.0000004674,-0.0000002752 B,0,0.9365841326,0.0000002229,0.0000001548 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) 107.8759 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8759 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0231 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8759 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0229 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0229 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8738 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) 113.8739 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5975 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5974 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9997 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0004 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9996 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0004 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9996 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0004 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -179.9997 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.413425 -0.856076 2 1 0 -1.096491 -0.948097 0.070001 3 1 0 -1.096491 0.534670 0.786075 4 1 0 1.241476 -0.509124 1.054219 5 1 0 1.241479 -0.658419 -0.968022 6 1 0 1.241477 1.167542 -0.086195 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646621 0.000000 4 H 3.156965 2.574388 2.574393 0.000000 5 H 2.574393 2.574395 3.156964 2.027744 0.000000 6 H 2.574396 3.156964 2.574388 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293848 2.293849 8 B 2.244369 2.244367 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209770 1.667708 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096495 -0.360693 -0.879594 2 1 0 1.096492 0.942099 0.127428 3 1 0 1.096491 -0.581405 0.752168 4 1 0 -1.241476 0.444186 1.083182 5 1 0 -1.241478 0.715970 -0.926266 6 1 0 -1.241476 -1.160156 -0.156914 7 7 0 0.731124 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936132 17.5069115 17.5069095 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427589604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_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=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890614 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.15D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.89D-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 5.76D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475567 0.182975 8 B 0.182975 3.582087 Mulliken charges: 1 1 H 0.302273 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035457 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 0.180656 2 H 0.180655 3 H 0.180655 4 H -0.235329 5 H -0.235332 6 H -0.235332 7 N -0.363347 8 B 0.527375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178618 8 B -0.178618 Electronic spatial extent (au): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= 1.4638 ZZZ= -0.6246 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.4638 YYZ= 0.6246 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6761 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7208 YYYZ= 0.0000 ZZZX= -0.3076 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.3076 ZZXY= -0.7208 N-N= 4.044275896044D+01 E-N=-2.729732479676D+02 KE= 8.236808730171D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1658 -2.5379 0.0014 0.0015 0.0015 1.8917 Low frequencies --- 263.4226 632.9765 638.4394 Diagonal vibrational polarizability: 5.0237930 2.5456416 2.5456362 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 -- 263.4226 632.9765 638.4394 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0102 3.5469 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.17 0.36 0.00 0.00 -0.48 -0.17 -0.09 2 1 0.00 -0.06 0.44 0.36 0.00 0.00 0.53 -0.14 -0.11 3 1 0.00 -0.35 -0.27 0.36 0.00 0.00 -0.05 -0.18 -0.12 4 1 0.00 0.34 -0.14 -0.29 0.01 0.03 -0.38 -0.11 -0.05 5 1 0.00 -0.29 -0.22 -0.29 0.02 -0.03 -0.04 -0.13 -0.09 6 1 0.00 -0.05 0.36 -0.29 -0.03 0.00 0.41 -0.09 -0.08 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.04 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.02 0.02 4 5 6 A A A Frequencies -- 638.4516 1069.1603 1069.1654 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5462 40.5099 40.5085 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.12 -0.16 0.21 -0.09 0.07 -0.40 -0.08 -0.03 2 1 -0.25 0.10 -0.18 0.24 -0.05 0.10 0.38 -0.05 -0.08 3 1 0.58 0.09 -0.15 -0.45 -0.05 0.05 0.02 -0.10 -0.08 4 1 -0.26 0.09 -0.10 -0.29 0.13 -0.07 0.56 0.09 0.00 5 1 0.46 0.06 -0.09 0.63 0.03 -0.03 -0.03 0.13 0.10 6 1 -0.20 0.06 -0.13 -0.34 0.04 -0.14 -0.53 0.02 0.09 7 7 0.00 -0.03 0.04 0.00 0.07 -0.08 0.00 0.08 0.07 8 5 0.00 -0.02 0.02 0.00 -0.09 0.10 0.00 -0.10 -0.09 7 8 9 A A A Frequencies -- 1196.1871 1203.5263 1203.5481 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9745 3.4686 3.4679 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 2 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 3 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 4 1 0.55 0.07 0.16 -0.26 0.21 -0.22 0.10 0.66 -0.22 5 1 0.55 0.11 -0.14 0.04 0.60 0.44 -0.28 0.00 0.17 6 1 0.55 -0.17 -0.02 0.22 -0.17 0.45 0.17 0.00 -0.60 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.05 0.05 10 11 12 A A A Frequencies -- 1328.8072 1676.0271 1676.0535 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6162 27.5662 27.5658 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.08 0.20 -0.23 0.37 -0.28 -0.17 -0.59 0.14 2 1 0.53 -0.21 -0.03 0.26 -0.18 0.27 -0.11 -0.03 0.69 3 1 0.53 0.13 -0.17 -0.03 0.58 0.47 0.28 0.16 -0.06 4 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 7 7 -0.11 0.00 0.00 0.00 -0.05 -0.03 0.00 0.03 -0.05 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 -- 2471.9771 2532.0753 2532.0794 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2046 231.2500 231.2464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.15 -0.21 -0.52 -0.08 0.12 0.26 -0.20 0.27 0.68 5 1 0.15 -0.34 0.44 0.21 -0.47 0.61 0.03 -0.08 0.08 6 1 0.15 0.55 0.07 -0.13 -0.48 -0.08 0.17 0.61 0.07 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 0.08 -0.07 0.00 -0.07 -0.08 16 17 18 A A A Frequencies -- 3464.0789 3581.1234 3581.1392 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2518 8.2519 IR Inten -- 2.5115 27.9573 27.9572 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.21 -0.51 -0.20 0.21 0.48 -0.21 0.20 0.52 2 1 0.18 0.54 0.07 -0.08 -0.21 -0.04 0.27 0.73 0.09 3 1 0.18 -0.34 0.43 0.28 -0.46 0.58 -0.07 0.10 -0.15 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 -0.04 0.00 0.00 0.00 0.03 -0.07 0.00 -0.07 -0.03 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 103.08735 103.08737 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49361 17.50691 17.50691 Zero-point vibrational energy 183975.1 (Joules/Mol) 43.97111 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.01 910.71 918.57 918.59 1538.28 (Kelvin) 1538.29 1721.04 1731.60 1731.64 1911.85 2411.43 2411.46 3556.62 3643.09 3643.09 4984.03 5152.43 5152.45 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= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378962D-21 -21.421404 -49.324607 Total V=0 0.645066D+11 10.809604 24.890033 Vib (Bot) 0.963203D-32 -32.016282 -73.720214 Vib (Bot) 1 0.736091D+00 -0.133068 -0.306401 Vib (V=0) 0.163956D+01 0.214726 0.494425 Vib (V=0) 1 0.138985D+01 0.142967 0.329195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578275D+04 3.762135 8.662635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000025 0.000000275 0.000000206 2 1 0.000000120 -0.000000089 -0.000000009 3 1 -0.000000214 0.000000059 0.000000250 4 1 -0.000000033 0.000000010 -0.000000311 5 1 -0.000000023 0.000000043 0.000000015 6 1 -0.000000092 -0.000000027 -0.000000151 7 7 0.000000046 -0.000000486 -0.000000590 8 5 0.000000221 0.000000216 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000590 RMS 0.000000243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000325 RMS 0.000000117 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08084 0.09028 0.09029 0.10270 0.15520 Eigenvalues --- 0.15520 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45020 Angle between quadratic step and forces= 71.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93771 0.00000 0.00000 0.00000 0.00000 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 1.98748 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D2 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D3 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D4 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D5 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D6 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D7 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04718 D8 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.357399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SW2711|24 -Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 frequency||0,1|H,-1.0964939873,0.4134250433,-0.8 560757641|H,-1.0964912273,-0.9480971277,0.0700009868|H,-1.0964911497,0 .5346703515,0.7860753075|H,1.2414762647,-0.5091235203,1.0542191233|H,1 .2414793602,-0.6584186201,-0.9680218466|H,1.2414765606,1.1675421178,-0 .0861946864|N,-0.7311239537,-0.0000004674,-0.0000002752|B,0.9365841326 ,0.0000002229,0.0000001548||Version=EM64W-G09RevD.01|State=1-A|HF=-83. 2246891|RMSD=6.594e-009|RMSF=2.429e-007|ZeroPoint=0.0700724|Thermal=0. 0739168|Dipole=-2.1892919,-0.0000008,-0.0000005|DipoleDeriv=0.1661598, 0.0263147,-0.0544876,0.0161986,0.1978081,0.0124767,-0.0335418,0.012478 5,0.1779987,0.1661589,-0.0603477,0.0044543,-0.0371483,0.172145,0.00233 88,0.0027421,0.0023387,0.2036601,0.1661596,0.0340323,0.0500333,0.02094 92,0.1937562,-0.0148164,0.0308001,-0.0148179,0.1820499,-0.1963875,-0.0 060412,0.0125126,0.038281,-0.1613472,0.1177188,-0.0792646,0.1177201,-0 .3482528,-0.1963894,-0.0078112,-0.0114875,0.0495078,-0.1995822,-0.1397 933,0.0727858,-0.1397915,-0.3100251,-0.1963904,0.0138512,-0.0010235,-0 .0877925,-0.4034788,0.0220704,0.0064798,0.0220701,-0.1061271,-0.692751 7,0.0000006,0.0000036,0.0000007,-0.1986463,-0.0000002,0.0000011,0.0000 006,-0.198643,0.7834405,0.0000013,-0.0000052,0.0000036,0.3993452,0.000 0052,-0.0000023,0.0000014,0.3993393|Polar=22.943885,0.000033,24.101748 7,-0.0000747,0.0000298,24.1017622|PG=C01 [X(B1H6N1)]|NImag=0||0.087679 87,-0.05585328,0.12419107,0.11565543,-0.13464825,0.33797577,0.00306624 ,0.01581069,-0.00080794,0.08767965,-0.00656019,-0.01236359,-0.00174900 ,0.12808682,0.40114238,0.01440797,0.03303117,-0.00000723,-0.00945524,- 0.02524536,0.06102851,0.00306603,-0.00919752,-0.01288502,0.00306562,-0 .00860451,-0.01328833,0.08767770,-0.00720527,0.01044906,0.01492027,0.0 1575719,-0.01664070,-0.03056083,-0.07223120,0.16792120,0.01409599,-0.0 1985999,-0.02281877,-0.00152305,0.00421938,0.00427093,-0.10619539,0.15 989680,0.29423929,-0.00668295,-0.00001167,0.00002416,0.00192132,0.0006 5519,-0.00005260,0.00192066,-0.00036646,-0.00054564,0.05021345,-0.0005 7264,0.00097732,-0.00032716,0.00103255,-0.00001082,0.00004041,-0.00025 179,-0.00042702,0.00020413,-0.02091531,0.06501308,0.00118584,-0.000327 15,0.00149678,-0.00049771,-0.00012634,-0.00062163,-0.00111805,0.000371 36,-0.00020511,0.04330664,-0.06963429,0.17557275,0.00192083,-0.0002823 8,0.00059361,0.00192071,0.00065567,-0.00004453,-0.00668302,-0.00001505 ,-0.00002214,0.00436108,-0.00355707,-0.00427928,0.05021380,-0.00008481 ,-0.00050629,-0.00015990,0.00109452,-0.00001152,-0.00013131,-0.0007406 4,0.00108362,0.00038847,-0.00288970,0.00691577,0.00624426,-0.02704888, 0.08762676,0.00114288,-0.00032658,-0.00012621,0.00034047,0.00003594,-0 .00062099,-0.00108892,0.00038849,0.00139051,0.00475429,-0.00917009,-0. 01278731,-0.03976702,0.08269045,0.15295692,0.00192195,-0.00028941,0.00 059003,-0.00668294,0.00002677,-0.00000200,0.00192163,-0.00037257,-0.00 054130,0.00436165,0.00556203,0.00012542,0.00436165,0.00548336,-0.00094 083,0.05021408,-0.00084223,-0.00050989,-0.00032330,0.00131335,0.001650 26,-0.00006133,-0.00094759,-0.00043175,0.00036936,-0.00192721,-0.00659 480,0.00155592,-0.00267282,-0.00912758,-0.00009368,0.04796409,0.208236 69,0.00077741,-0.00015686,-0.00012262,-0.00009695,-0.00006129,0.000823 87,-0.00064542,0.00020219,-0.00020053,0.00521943,0.01697042,0.00072345 ,-0.00487999,-0.01550743,0.00325661,-0.00353964,-0.01305754,0.03234857 ,-0.08608793,0.04865266,-0.10074590,-0.08608779,-0.11157520,0.00823575 ,-0.08608492,0.06291974,0.09250551,-0.01415630,0.00067794,-0.00140402, -0.01415649,0.00087689,0.00128948,-0.01415608,-0.00155481,0.00011570,0 .35741414,0.06099497,-0.12320160,0.12277302,-0.13987679,-0.37572842,0. 02301747,0.07887997,-0.16307590,-0.14579466,0.01108841,0.00041346,0.00 002079,0.01434085,0.00040655,-0.00002486,-0.02542946,0.00037018,0.0000 0453,0.00000173,0.71417913,-0.12630083,0.12277293,-0.31813226,0.010326 63,0.02301774,-0.06561004,0.11597098,-0.14579456,-0.27825336,-0.022961 36,0.00002134,0.00037998,0.02108395,-0.00002510,0.00038684,0.00187669, 0.00000364,0.00042353,0.00000345,0.00000373,0.71416979,-0.00488403,0.0 0117092,-0.00242438,-0.00488281,-0.00268456,0.00019898,-0.00488370,0.0 0151361,0.00222602,-0.04193891,0.01802430,-0.03731884,-0.04193857,0.02 330926,0.03426965,-0.04194195,-0.04133277,0.00304946,-0.05668464,0.000 00032,0.00000049,0.19715461,0.01012345,0.00096392,-0.00048569,-0.02321 834,0.00196242,-0.00009022,0.01309329,0.00112149,0.00057650,0.01436675 ,-0.06628699,0.06189546,0.01857969,-0.08638731,-0.07349966,-0.03294481 ,-0.19359311,0.01160600,0.00000105,-0.05336339,0.00000028,-0.00000108, 0.39558296,-0.02096470,-0.00048527,0.00173455,0.00171378,-0.00009106,0 .00073658,0.01925014,0.00057628,0.00157705,-0.02974492,0.06189525,-0.1 6455891,0.02731540,-0.07349944,-0.14445636,0.00243165,0.01160693,-0.03 725287,0.00000003,-0.00000002,-0.05336447,-0.00000139,-0.00000267,0.39 558443||0.00000003,-0.00000027,-0.00000021,-0.00000012,0.00000009,0.,0 .00000021,-0.00000006,-0.00000025,0.00000003,-0.00000001,0.00000031,0. 00000002,-0.00000004,-0.00000001,0.00000009,0.00000003,0.00000015,-0.0 0000005,0.00000049,0.00000059,-0.00000022,-0.00000022,-0.00000059|||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 12:11:28 2014.