Entering Link 1 = C:\G09W\l1.exe PID= 4452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rdyear\NH3BH3\Frequency Analysis\aliceleung _NH3BH3_freq.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=10,14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-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 analysis ahl10 ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.73144 H 0.19769 -0.92987 1.09678 H 0.70645 0.63614 1.09678 B 0. 0. -0.9371 H 1.11321 -0.36233 -1.24165 H -0.87039 -0.7829 -1.24165 H -0.90414 0.29373 1.09678 H -0.24282 1.14523 -1.24165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 estimate D2E/DX2 ! ! R2 R(1,3) 1.0184 estimate D2E/DX2 ! ! R3 R(1,4) 1.6685 estimate D2E/DX2 ! ! R4 R(1,7) 1.0184 estimate D2E/DX2 ! ! R5 R(4,5) 1.2097 estimate D2E/DX2 ! ! R6 R(4,6) 1.2097 estimate D2E/DX2 ! ! R7 R(4,8) 1.2097 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8774 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0215 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.8775 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0215 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8774 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.0215 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5819 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.5819 estimate D2E/DX2 ! ! A9 A(1,4,8) 104.5819 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.8863 estimate D2E/DX2 ! ! A11 A(5,4,8) 113.8863 estimate D2E/DX2 ! ! A12 A(6,4,8) 113.8863 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.9685 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0315 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -179.9685 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0314 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9685 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -59.9686 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -179.9685 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -59.9685 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 60.0314 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 7 0 0.000000 0.000000 0.731444 2 1 0 0.197692 -0.929874 1.096776 3 1 0 0.706449 0.636143 1.096776 4 5 0 0.000000 0.000000 -0.937099 5 1 0 1.113210 -0.362328 -1.241646 6 1 0 -0.870391 -0.782904 -1.241646 7 1 0 -0.904140 0.293731 1.096776 8 1 0 -0.242820 1.145233 -1.241646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018438 0.000000 3 H 1.018438 1.646585 0.000000 4 B 1.668543 2.245082 2.245083 0.000000 5 H 2.294254 2.574587 2.574998 1.209656 0.000000 6 H 2.294254 2.574999 3.157267 1.209656 2.027697 7 H 1.018437 1.646585 1.646585 2.245082 3.157267 8 H 2.294255 3.157267 2.574588 1.209657 2.027698 6 7 8 6 H 0.000000 7 H 2.574587 0.000000 8 H 2.027698 2.574998 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731444 2 1 0 0.929874 0.197692 1.096776 3 1 0 -0.636143 0.706449 1.096776 4 5 0 0.000000 0.000000 -0.937099 5 1 0 0.362328 1.113210 -1.241646 6 1 0 0.782904 -0.870390 -1.241646 7 1 0 -0.293731 -0.904141 1.096776 8 1 0 -1.145232 -0.242820 -1.241646 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4969873 17.4947061 17.4947061 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4359821326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2764986. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888752 A.U. after 10 cycles Convg = 0.9717D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54785 -0.54785 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44147 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66067 1.76102 1.76102 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29434 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72454 2.90685 2.90685 3.04097 3.16396 Alpha virt. eigenvalues -- 3.21933 3.21933 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476065 0.338530 0.338530 0.182719 -0.027546 -0.027546 2 H 0.338530 0.418920 -0.021356 -0.017516 -0.001438 -0.001434 3 H 0.338530 -0.021356 0.418920 -0.017516 -0.001434 0.003398 4 B 0.182719 -0.017516 -0.017516 3.581960 0.417396 0.417396 5 H -0.027546 -0.001438 -0.001434 0.417396 0.766617 -0.020047 6 H -0.027546 -0.001434 0.003398 0.417396 -0.020047 0.766617 7 H 0.338530 -0.021356 -0.021356 -0.017516 0.003398 -0.001438 8 H -0.027546 0.003398 -0.001438 0.417396 -0.020047 -0.020047 7 8 1 N 0.338530 -0.027546 2 H -0.021356 0.003398 3 H -0.021356 -0.001438 4 B -0.017516 0.417396 5 H 0.003398 -0.020047 6 H -0.001438 -0.020047 7 H 0.418920 -0.001434 8 H -0.001434 0.766617 Mulliken atomic charges: 1 1 N -0.591737 2 H 0.302253 3 H 0.302253 4 B 0.035680 5 H -0.116900 6 H -0.116900 7 H 0.302253 8 H -0.116900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315020 4 B -0.315020 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5628 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5730 YY= -15.5730 ZZ= -16.1064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2874 YYY= -0.9346 ZZZ= 18.3851 XYY= -1.2874 XXY= 0.9346 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2803 YYYY= -34.2803 ZZZZ= -106.7276 XXXY= 0.0000 XXXZ= 0.6339 YYYX= 0.0000 YYYZ= -0.4616 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4268 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.4616 YYXZ= -0.6339 ZZXY= 0.0000 N-N= 4.043598213257D+01 E-N=-2.729601194708D+02 KE= 8.236795268159D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000000000 0.000000000 -0.000159260 2 1 0.000002890 -0.000020487 0.000000554 3 1 0.000016297 0.000012746 0.000000554 4 5 0.000000000 0.000000000 0.000200510 5 1 0.000035540 -0.000010149 -0.000014304 6 1 -0.000026559 -0.000025704 -0.000014304 7 1 -0.000019187 0.000007741 0.000000554 8 1 -0.000008981 0.000035853 -0.000014304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200510 RMS 0.000054607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157598 RMS 0.000033313 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 0.06605 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19604 0.23974 0.23974 0.23974 Eigenvalues --- 0.44588 0.44588 0.44588 RFO step: Lambda=-1.54669720D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027531 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.49D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92457 0.00002 0.00000 0.00004 0.00004 1.92461 R2 1.92457 0.00002 0.00000 0.00004 0.00004 1.92461 R3 3.15309 -0.00016 0.00000 -0.00080 -0.00080 3.15229 R4 1.92457 0.00002 0.00000 0.00004 0.00004 1.92461 R5 2.28592 0.00004 0.00000 0.00016 0.00016 2.28608 R6 2.28592 0.00004 0.00000 0.00016 0.00016 2.28608 R7 2.28592 0.00004 0.00000 0.00016 0.00016 2.28608 A1 1.88282 0.00001 0.00000 0.00004 0.00004 1.88286 A2 1.93769 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A3 1.88282 0.00001 0.00000 0.00004 0.00004 1.88286 A4 1.93769 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A5 1.88282 0.00001 0.00000 0.00004 0.00004 1.88286 A6 1.93769 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A7 1.82530 0.00001 0.00000 0.00004 0.00004 1.82534 A8 1.82530 0.00001 0.00000 0.00004 0.00004 1.82534 A9 1.82530 0.00001 0.00000 0.00004 0.00004 1.82534 A10 1.98769 -0.00001 0.00000 -0.00003 -0.00003 1.98766 A11 1.98769 -0.00001 0.00000 -0.00003 -0.00003 1.98766 A12 1.98769 -0.00001 0.00000 -0.00003 -0.00003 1.98766 D1 -1.04665 0.00000 0.00000 -0.00040 -0.00040 -1.04704 D2 1.04775 0.00000 0.00000 -0.00040 -0.00040 1.04735 D3 -3.14104 0.00000 0.00000 -0.00040 -0.00040 -3.14144 D4 1.04775 0.00000 0.00000 -0.00040 -0.00040 1.04735 D5 -3.14104 0.00000 0.00000 -0.00040 -0.00040 -3.14144 D6 -1.04665 0.00000 0.00000 -0.00040 -0.00040 -1.04704 D7 -3.14104 0.00000 0.00000 -0.00040 -0.00040 -3.14144 D8 -1.04665 0.00000 0.00000 -0.00040 -0.00040 -1.04704 D9 1.04775 0.00000 0.00000 -0.00040 -0.00040 1.04735 Item Value Threshold Converged? Maximum Force 0.000158 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000471 0.000060 NO RMS Displacement 0.000275 0.000040 NO Predicted change in Energy=-7.733486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731268 2 1 0 0.197477 -0.929956 1.096571 3 1 0 0.706627 0.635998 1.096571 4 5 0 0.000000 0.000000 -0.936850 5 1 0 1.113336 -0.362175 -1.241465 6 1 0 -0.870320 -0.783089 -1.241465 7 1 0 -0.904104 0.293958 1.096571 8 1 0 -0.243015 1.145264 -1.241465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018461 0.000000 3 H 1.018461 1.646648 0.000000 4 B 1.668118 2.244686 2.244686 0.000000 5 H 2.293984 2.574410 2.574524 1.209743 0.000000 6 H 2.293984 2.574524 3.157053 1.209743 2.027822 7 H 1.018461 1.646648 1.646648 2.244686 3.157053 8 H 2.293984 3.157053 2.574410 1.209743 2.027822 6 7 8 6 H 0.000000 7 H 2.574410 0.000000 8 H 2.027822 2.574524 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731271 2 1 0 0.929956 0.197477 1.096574 3 1 0 -0.635998 0.706627 1.096574 4 5 0 0.000000 0.000000 -0.936847 5 1 0 0.362175 1.113336 -1.241462 6 1 0 0.783089 -0.870320 -1.241462 7 1 0 -0.293958 -0.904104 1.096574 8 1 0 -1.145264 -0.243015 -1.241462 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893362 17.5014340 17.5014340 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4393954730 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2764986. SCF Done: E(RB3LYP) = -83.2246889828 A.U. after 6 cycles Convg = 0.4383D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000000000 0.000000000 -0.000077318 2 1 -0.000000232 -0.000000358 0.000003762 3 1 0.000000426 -0.000000022 0.000003762 4 5 0.000000000 0.000000000 0.000110166 5 1 0.000003319 -0.000000627 -0.000014712 6 1 -0.000002202 -0.000002561 -0.000014712 7 1 -0.000000194 0.000000380 0.000003762 8 1 -0.000001117 0.000003188 -0.000014712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110166 RMS 0.000028019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066031 RMS 0.000014988 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.08D-07 DEPred=-7.73D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.05429 0.05429 0.06605 0.06605 Eigenvalues --- 0.09509 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.19210 0.23974 0.23974 0.25002 Eigenvalues --- 0.44588 0.44588 0.44937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02779133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64114 -0.64114 Iteration 1 RMS(Cart)= 0.00015887 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.63D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92461 0.00000 0.00003 -0.00001 0.00001 1.92463 R2 1.92461 0.00000 0.00003 -0.00001 0.00001 1.92463 R3 3.15229 -0.00007 -0.00052 -0.00019 -0.00070 3.15158 R4 1.92461 0.00000 0.00003 -0.00001 0.00001 1.92463 R5 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 R6 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 R7 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 A1 1.88286 0.00000 0.00003 -0.00005 -0.00003 1.88283 A2 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A3 1.88286 0.00000 0.00003 -0.00005 -0.00003 1.88283 A4 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A5 1.88286 0.00000 0.00003 -0.00005 -0.00003 1.88283 A6 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A7 1.82534 0.00002 0.00003 0.00017 0.00020 1.82554 A8 1.82534 0.00002 0.00003 0.00017 0.00020 1.82554 A9 1.82534 0.00002 0.00003 0.00017 0.00020 1.82554 A10 1.98766 -0.00001 -0.00002 -0.00014 -0.00016 1.98750 A11 1.98766 -0.00001 -0.00002 -0.00014 -0.00016 1.98750 A12 1.98766 -0.00001 -0.00002 -0.00014 -0.00016 1.98750 D1 -1.04704 0.00000 -0.00025 0.00001 -0.00024 -1.04729 D2 1.04735 0.00000 -0.00025 0.00001 -0.00024 1.04711 D3 -3.14144 0.00000 -0.00025 0.00001 -0.00024 3.14150 D4 1.04735 0.00000 -0.00025 0.00001 -0.00024 1.04711 D5 -3.14144 0.00000 -0.00025 0.00001 -0.00024 3.14150 D6 -1.04704 0.00000 -0.00025 0.00001 -0.00024 -1.04729 D7 -3.14144 0.00000 -0.00025 0.00001 -0.00024 3.14150 D8 -1.04704 0.00000 -0.00025 0.00001 -0.00024 -1.04729 D9 1.04735 0.00000 -0.00025 0.00001 -0.00024 1.04711 Item Value Threshold Converged? Maximum Force 0.000066 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000504 0.000060 NO RMS Displacement 0.000159 0.000040 NO Predicted change in Energy=-3.361452D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731164 2 1 0 0.197342 -0.929983 1.096493 3 1 0 0.706718 0.635895 1.096493 4 5 0 0.000000 0.000000 -0.936583 5 1 0 1.113350 -0.362062 -1.241441 6 1 0 -0.870230 -0.783159 -1.241441 7 1 0 -0.904060 0.294089 1.096493 8 1 0 -0.243120 1.145221 -1.241441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646644 0.000000 4 B 1.667747 2.244373 2.244373 0.000000 5 H 2.293863 2.574401 2.574336 1.209784 0.000000 6 H 2.293863 2.574336 3.156963 1.209784 2.027786 7 H 1.018468 1.646644 1.646644 2.244373 3.156963 8 H 2.293863 3.156963 2.574401 1.209784 2.027786 6 7 8 6 H 0.000000 7 H 2.574401 0.000000 8 H 2.027786 2.574336 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731142 2 1 0 0.929983 0.197342 1.096471 3 1 0 -0.635895 0.706718 1.096471 4 5 0 0.000000 0.000000 -0.936604 5 1 0 0.362062 1.113350 -1.241463 6 1 0 0.783159 -0.870230 -1.241463 7 1 0 -0.294088 -0.904060 1.096471 8 1 0 -1.145221 -0.243120 -1.241463 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910325 17.5065053 17.5065053 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423869857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2764986. SCF Done: E(RB3LYP) = -83.2246890193 A.U. after 6 cycles Convg = 0.2660D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000000000 0.000000000 -0.000015853 2 1 -0.000000071 0.000002204 0.000003711 3 1 -0.000001873 -0.000001164 0.000003711 4 5 0.000000000 0.000000000 0.000008038 5 1 -0.000006356 0.000001933 -0.000001106 6 1 0.000004852 0.000004538 -0.000001106 7 1 0.000001944 -0.000001040 0.000003711 8 1 0.000001504 -0.000006471 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015853 RMS 0.000004600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006149 RMS 0.000003295 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.65D-08 DEPred=-3.36D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.11D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.08420 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.19452 0.23974 0.23974 0.26066 Eigenvalues --- 0.44588 0.44588 0.45012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.33709214D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23797 -0.38383 0.14585 Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.63D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (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 3.15158 0.00000 -0.00005 -0.00003 -0.00008 3.15151 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28616 -0.00001 -0.00001 -0.00002 -0.00002 2.28614 R6 2.28616 -0.00001 -0.00001 -0.00002 -0.00002 2.28614 R7 2.28616 -0.00001 -0.00001 -0.00002 -0.00002 2.28614 A1 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A2 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A3 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A4 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A5 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A6 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A7 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A8 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A9 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A10 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98747 A11 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98747 A12 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98747 D1 -1.04729 0.00000 0.00000 0.00007 0.00007 -1.04721 D2 1.04711 0.00000 0.00000 0.00007 0.00007 1.04718 D3 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D4 1.04711 0.00000 0.00000 0.00007 0.00007 1.04718 D5 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D6 -1.04729 0.00000 0.00000 0.00007 0.00007 -1.04721 D7 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D8 -1.04729 0.00000 0.00000 0.00007 0.00007 -1.04721 D9 1.04711 0.00000 0.00000 0.00007 0.00007 1.04718 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000081 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-9.678367D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731147 2 1 0 0.197381 -0.929964 1.096503 3 1 0 0.706682 0.635919 1.096503 4 5 0 0.000000 0.000000 -0.936559 5 1 0 1.113319 -0.362088 -1.241454 6 1 0 -0.870237 -0.783119 -1.241454 7 1 0 -0.904063 0.294046 1.096503 8 1 0 -0.243083 1.145207 -1.241454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646627 0.000000 4 B 1.667707 2.244356 2.244356 0.000000 5 H 2.293848 2.574387 2.574376 1.209772 0.000000 6 H 2.293848 2.574376 3.156958 1.209772 2.027748 7 H 1.018468 1.646627 1.646627 2.244356 3.156958 8 H 2.293848 3.156958 2.574387 1.209772 2.027748 6 7 8 6 H 0.000000 7 H 2.574387 0.000000 8 H 2.027748 2.574376 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731126 2 1 0 0.929964 0.197381 1.096482 3 1 0 -0.635919 0.706682 1.096482 4 5 0 0.000000 0.000000 -0.936581 5 1 0 0.362088 1.113319 -1.241475 6 1 0 0.783119 -0.870237 -1.241475 7 1 0 -0.294046 -0.904063 1.096482 8 1 0 -1.145206 -0.243083 -1.241475 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932982 17.5069740 17.5069740 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427944995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2764986. SCF Done: E(RB3LYP) = -83.2246890206 A.U. after 4 cycles Convg = 0.7329D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000000000 0.000000000 -0.000004329 2 1 0.000000187 -0.000000034 0.000001534 3 1 -0.000000064 0.000000179 0.000001534 4 5 0.000000000 0.000000000 -0.000000172 5 1 -0.000000441 0.000000191 -0.000000034 6 1 0.000000386 0.000000287 -0.000000034 7 1 -0.000000123 -0.000000145 0.000001534 8 1 0.000000056 -0.000000478 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004329 RMS 0.000001054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001351 RMS 0.000000668 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-09 DEPred=-9.68D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00223 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08321 0.14682 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18950 0.23974 0.23974 0.24154 Eigenvalues --- 0.44588 0.44588 0.45180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.31893828D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.25266 -0.28369 0.04119 -0.01015 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (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 3.15151 0.00000 -0.00001 0.00000 0.00000 3.15150 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 R6 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 R7 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 A1 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A2 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A3 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A4 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A5 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A6 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04718 D2 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 D3 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14158 D4 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 D5 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14158 D6 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04718 D7 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14158 D8 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04718 D9 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-5.164481D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0223 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.8766 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0223 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8766 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.0223 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5974 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5974 -DE/DX = 0.0 ! ! A9 A(1,4,8) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,8) 113.8738 -DE/DX = 0.0 ! ! A12 A(6,4,8) 113.8738 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -180.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.9992 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0008 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -60.0008 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -180.0008 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -60.0008 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 59.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731147 2 1 0 0.197381 -0.929964 1.096503 3 1 0 0.706682 0.635919 1.096503 4 5 0 0.000000 0.000000 -0.936559 5 1 0 1.113319 -0.362088 -1.241454 6 1 0 -0.870237 -0.783119 -1.241454 7 1 0 -0.904063 0.294046 1.096503 8 1 0 -0.243083 1.145207 -1.241454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646627 0.000000 4 B 1.667707 2.244356 2.244356 0.000000 5 H 2.293848 2.574387 2.574376 1.209772 0.000000 6 H 2.293848 2.574376 3.156958 1.209772 2.027748 7 H 1.018468 1.646627 1.646627 2.244356 3.156958 8 H 2.293848 3.156958 2.574387 1.209772 2.027748 6 7 8 6 H 0.000000 7 H 2.574387 0.000000 8 H 2.027748 2.574376 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731126 2 1 0 0.929964 0.197381 1.096482 3 1 0 -0.635919 0.706682 1.096482 4 5 0 0.000000 0.000000 -0.936581 5 1 0 0.362088 1.113319 -1.241475 6 1 0 0.783119 -0.870237 -1.241475 7 1 0 -0.294046 -0.904063 1.096482 8 1 0 -1.145206 -0.243083 -1.241475 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932982 17.5069740 17.5069740 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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 0.78883 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 1.76103 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04079 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 N 6.475564 0.338533 0.338533 0.182977 -0.027571 -0.027571 2 H 0.338533 0.418937 -0.021356 -0.017554 -0.001442 -0.001442 3 H 0.338533 -0.021356 0.418937 -0.017554 -0.001442 0.003405 4 B 0.182977 -0.017554 -0.017554 3.582091 0.417381 0.417381 5 H -0.027571 -0.001442 -0.001442 0.417381 0.766687 -0.020034 6 H -0.027571 -0.001442 0.003405 0.417381 -0.020034 0.766687 7 H 0.338533 -0.021356 -0.021356 -0.017554 0.003405 -0.001442 8 H -0.027571 0.003405 -0.001442 0.417381 -0.020034 -0.020034 7 8 1 N 0.338533 -0.027571 2 H -0.021356 0.003405 3 H -0.021356 -0.001442 4 B -0.017554 0.417381 5 H 0.003405 -0.020034 6 H -0.001442 -0.020034 7 H 0.418937 -0.001442 8 H -0.001442 0.766687 Mulliken atomic charges: 1 1 N -0.591427 2 H 0.302275 3 H 0.302275 4 B 0.035453 5 H -0.116950 6 H -0.116950 7 H 0.302275 8 H -0.116950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315398 4 B -0.315398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2884 YYY= -0.9344 ZZZ= 18.3850 XYY= -1.2884 XXY= 0.9344 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6760 XXXY= 0.0000 XXXZ= 0.6345 YYYX= 0.0000 YYYZ= -0.4601 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5139 YYZZ= -23.5139 XXYZ= 0.4601 YYXZ= -0.6345 ZZXY= 0.0000 N-N= 4.044279449950D+01 E-N=-2.729733185214D+02 KE= 8.236808968042D+01 1|1|UNPC-CHWS-LAP70|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AHL10|18-Nov-2012|0| |# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||NH3BH3 frequency analysis ahl10||0,1|N,0.,0.0000000556,0.73114 70461|H,0.1973807468,-0.9299644318,1.0965028411|H,0.7066824973,0.63591 90401,1.0965028411|B,0.,0.0000000556,-0.9365594798|H,1.1133192105,-0.3 620875018,-1.2414536965|H,-0.8702366283,-0.7831188846,-1.2414536965|H, -0.904063244,0.2940455583,1.0965028411|H,-0.2430825822,1.145206553,-1. 2414536965||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689|RMSD=7.32 9e-009|RMSF=1.054e-006|Dipole=0.,0.,2.1892816|Quadrupole=0.1326312,0.1 326312,-0.2652624,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 16:36:37 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 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=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ahl10\Desktop\3rdyear\NH3BH3\Frequency Analysis\aliceleung_NH3BH3_freq.chk ------------------------------- NH3BH3 frequency analysis ahl10 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.0000000556,0.7311470461 H,0,0.1973807468,-0.9299644318,1.0965028411 H,0,0.7066824973,0.6359190401,1.0965028411 B,0,0.,0.0000000556,-0.9365594798 H,0,1.1133192105,-0.3620875018,-1.2414536965 H,0,-0.8702366283,-0.7831188846,-1.2414536965 H,0,-0.904063244,0.2940455583,1.0965028411 H,0,-0.2430825822,1.145206553,-1.2414536965 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6677 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8766 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0223 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 107.8766 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0223 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 107.8766 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.0223 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 104.5974 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 104.5974 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 104.5974 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.8738 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 113.8738 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 113.8738 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -60.0008 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 59.9992 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 179.9992 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 59.9992 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 179.9992 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -60.0008 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -60.0008 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,8) 59.9992 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 7 0 0.000000 0.000000 0.731147 2 1 0 0.197381 -0.929964 1.096503 3 1 0 0.706682 0.635919 1.096503 4 5 0 0.000000 0.000000 -0.936559 5 1 0 1.113319 -0.362088 -1.241454 6 1 0 -0.870237 -0.783119 -1.241454 7 1 0 -0.904063 0.294046 1.096503 8 1 0 -0.243083 1.145207 -1.241454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646627 0.000000 4 B 1.667707 2.244356 2.244356 0.000000 5 H 2.293848 2.574387 2.574376 1.209772 0.000000 6 H 2.293848 2.574376 3.156958 1.209772 2.027748 7 H 1.018468 1.646627 1.646627 2.244356 3.156958 8 H 2.293848 3.156958 2.574387 1.209772 2.027748 6 7 8 6 H 0.000000 7 H 2.574387 0.000000 8 H 2.027748 2.574376 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731126 2 1 0 0.929964 0.197381 1.096482 3 1 0 -0.635919 0.706682 1.096482 4 5 0 0.000000 0.000000 -0.936581 5 1 0 0.362088 1.113319 -1.241475 6 1 0 0.783119 -0.870237 -1.241475 7 1 0 -0.294046 -0.904063 1.096482 8 1 0 -1.145206 -0.243083 -1.241475 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932982 17.5069740 17.5069740 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427944995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ahl10\Desktop\3rdyear\NH3BH3\Frequency Analysis\aliceleung_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. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2764986. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 528138 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246890206 A.U. after 1 cycles Convg = 0.4837D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2498552. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.37D-01 1.55D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.42D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.08D-06 6.85D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.56D-09 2.99D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.07D-12 6.01D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.88D-15 1.20D-08. Inverted reduced A of dimension 84 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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 0.78883 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 1.76103 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04079 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 N 6.475565 0.338533 0.338533 0.182977 -0.027571 -0.027571 2 H 0.338533 0.418937 -0.021356 -0.017554 -0.001442 -0.001442 3 H 0.338533 -0.021356 0.418937 -0.017554 -0.001442 0.003405 4 B 0.182977 -0.017554 -0.017554 3.582090 0.417381 0.417381 5 H -0.027571 -0.001442 -0.001442 0.417381 0.766688 -0.020034 6 H -0.027571 -0.001442 0.003405 0.417381 -0.020034 0.766688 7 H 0.338533 -0.021356 -0.021356 -0.017554 0.003405 -0.001442 8 H -0.027571 0.003405 -0.001442 0.417381 -0.020034 -0.020034 7 8 1 N 0.338533 -0.027571 2 H -0.021356 0.003405 3 H -0.021356 -0.001442 4 B -0.017554 0.417381 5 H 0.003405 -0.020034 6 H -0.001442 -0.020034 7 H 0.418937 -0.001442 8 H -0.001442 0.766688 Mulliken atomic charges: 1 1 N -0.591428 2 H 0.302275 3 H 0.302275 4 B 0.035453 5 H -0.116950 6 H -0.116950 7 H 0.302275 8 H -0.116950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315398 4 B -0.315398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.363359 2 H 0.180660 3 H 0.180660 4 B 0.527375 5 H -0.235331 6 H -0.235331 7 H 0.180660 8 H -0.235333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.178621 2 H 0.000000 3 H 0.000000 4 B -0.178620 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2884 YYY= -0.9344 ZZZ= 18.3850 XYY= -1.2884 XXY= 0.9344 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6760 XXXY= 0.0000 XXXZ= 0.6345 YYYX= 0.0000 YYYZ= -0.4601 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5139 YYZZ= -23.5139 XXYZ= 0.4601 YYXZ= -0.6345 ZZXY= 0.0000 N-N= 4.044279449950D+01 E-N=-2.729733223742D+02 KE= 8.236809146262D+01 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9839 -3.2959 -3.2863 0.0031 0.0365 0.0839 Low frequencies --- 263.3734 632.9785 638.4053 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 E Frequencies -- 263.3734 632.9785 638.4053 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0111 3.5466 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 0.03 0.00 2 1 0.09 -0.44 0.00 0.00 0.00 0.36 0.15 -0.13 -0.40 3 1 0.33 0.30 0.00 0.00 0.00 0.36 0.15 -0.09 0.57 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 0.02 0.00 5 1 -0.35 0.11 0.00 0.01 0.03 -0.29 0.13 -0.08 -0.13 6 1 0.27 0.24 0.00 0.02 -0.02 -0.29 0.10 -0.05 0.45 7 1 -0.43 0.14 0.00 0.00 0.00 0.36 0.18 -0.11 -0.17 8 1 0.08 -0.36 0.00 -0.03 -0.01 -0.29 0.10 -0.09 -0.31 4 5 6 E E E Frequencies -- 638.4053 1069.1553 1069.1555 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5463 40.5071 40.5069 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.04 0.00 0.11 -0.01 0.00 0.01 0.11 0.00 2 1 0.09 0.17 -0.43 -0.07 0.02 0.43 0.01 -0.12 0.12 3 1 0.13 0.17 -0.13 -0.10 -0.02 -0.32 -0.04 -0.10 0.31 4 5 -0.02 -0.02 0.00 -0.14 0.01 0.00 -0.01 -0.14 0.00 5 1 0.07 0.08 0.44 0.16 -0.04 0.16 -0.03 0.05 0.61 6 1 0.10 0.12 -0.10 0.11 0.06 0.45 0.07 0.10 -0.44 7 1 0.11 0.14 0.56 -0.12 0.02 -0.11 0.01 -0.07 -0.43 8 1 0.05 0.12 -0.33 0.05 -0.04 -0.61 -0.02 0.16 -0.17 7 8 9 A E E Frequencies -- 1196.1856 1203.5460 1203.5460 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9651 3.4684 3.4686 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.02 3 1 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.01 -0.01 4 5 0.00 0.00 0.11 -0.03 0.06 0.00 0.06 0.03 0.00 5 1 -0.05 -0.17 -0.55 0.53 -0.07 0.20 -0.48 0.25 0.20 6 1 -0.12 0.13 -0.55 -0.23 -0.04 -0.27 -0.52 -0.51 0.07 7 1 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 0.17 0.04 -0.55 0.12 -0.72 0.07 0.17 -0.16 -0.27 10 11 12 A E E Frequencies -- 1328.7312 1676.0178 1676.0180 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7470 1.7470 IR Inten -- 113.6315 27.5675 27.5674 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 2 1 0.21 0.04 -0.53 -0.19 0.70 0.07 -0.10 -0.20 0.28 3 1 -0.14 0.16 -0.53 0.46 0.27 0.21 0.33 0.44 -0.20 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 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 0.01 7 1 -0.07 -0.20 -0.53 -0.24 -0.07 -0.27 0.67 -0.26 -0.08 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 13 14 15 A E E Frequencies -- 2471.9549 2532.0493 2532.0499 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2030 231.2576 231.2507 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 0.03 0.00 -0.03 0.10 0.00 5 1 0.17 0.53 -0.15 -0.13 -0.45 0.13 -0.20 -0.59 0.17 6 1 0.37 -0.41 -0.15 -0.19 0.24 0.08 0.49 -0.53 -0.20 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.55 -0.12 -0.15 -0.76 -0.16 -0.21 0.09 0.03 0.03 16 17 18 A E E Frequencies -- 3464.1019 3581.1592 3581.1593 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5121 27.9608 27.9610 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.06 0.05 0.00 -0.05 -0.06 0.00 2 1 0.54 0.11 0.18 0.44 0.11 0.17 0.60 0.12 0.23 3 1 -0.37 0.41 0.18 0.51 -0.56 -0.28 -0.07 0.05 0.03 4 5 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 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.17 -0.52 0.18 -0.11 -0.28 0.11 0.21 0.67 -0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55654 103.08699 103.08699 X 0.00000 0.50997 0.86019 Y 0.00000 0.86019 -0.50997 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52712 0.84020 0.84020 Rotational constants (GHZ): 73.49330 17.50697 17.50697 Zero-point vibrational energy 183973.6 (Joules/Mol) 43.97076 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.94 910.71 918.52 918.52 1538.27 (Kelvin) 1538.27 1721.04 1731.63 1731.63 1911.75 2411.41 2411.41 3556.59 3643.05 3643.05 4984.06 5152.48 5152.48 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.053 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126410D-21 -21.898220 -50.422515 Total V=0 0.215046D+11 10.332530 23.791531 Vib (Bot) 0.963883D-32 -32.015976 -73.719509 Vib (Bot) 1 0.736247D+00 -0.132977 -0.306190 Vib (V=0) 0.163974D+01 0.214775 0.494537 Vib (V=0) 1 0.138998D+01 0.143008 0.329287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192758D+04 3.285013 7.564021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000004337 2 1 0.000000196 -0.000000066 0.000001545 3 1 -0.000000041 0.000000203 0.000001545 4 5 0.000000000 0.000000000 -0.000000217 5 1 -0.000000446 0.000000191 -0.000000026 6 1 0.000000388 0.000000291 -0.000000026 7 1 -0.000000155 -0.000000137 0.000001545 8 1 0.000000058 -0.000000482 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004337 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001349 RMS 0.000000671 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 0.04220 0.04220 Eigenvalues --- 0.08083 0.09028 0.09028 0.10269 0.15520 Eigenvalues --- 0.15520 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44957 0.44957 0.45021 Angle between quadratic step and forces= 67.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 8. 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.93770 0.00000 0.00000 0.00001 0.00001 1.93772 A3 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A4 1.93770 0.00000 0.00000 0.00001 0.00001 1.93772 A5 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A6 1.93770 0.00000 0.00000 0.00001 0.00001 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D2 1.04718 0.00000 0.00000 0.00003 0.00003 1.04721 D3 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D4 1.04718 0.00000 0.00000 0.00003 0.00003 1.04721 D5 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D6 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D7 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D8 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D9 1.04718 0.00000 0.00000 0.00003 0.00003 1.04721 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-6.409343D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0223 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.8766 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0223 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8766 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.0223 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5974 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5974 -DE/DX = 0.0 ! ! A9 A(1,4,8) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,8) 113.8738 -DE/DX = 0.0 ! ! A12 A(6,4,8) 113.8738 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -180.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.9992 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0008 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -60.0008 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -180.0008 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -60.0008 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 59.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP70|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AHL10|18-Nov-2012|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Fre q||NH3BH3 frequency analysis ahl10||0,1|N,0.,0.0000000556,0.7311470461 |H,0.1973807468,-0.9299644318,1.0965028411|H,0.7066824973,0.6359190401 ,1.0965028411|B,0.,0.0000000556,-0.9365594798|H,1.1133192105,-0.362087 5018,-1.2414536965|H,-0.8702366283,-0.7831188846,-1.2414536965|H,-0.90 4063244,0.2940455583,1.0965028411|H,-0.2430825822,1.145206553,-1.24145 36965||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689|RMSD=4.837e-00 9|RMSF=1.058e-006|ZeroPoint=0.0700719|Thermal=0.0739163|Dipole=0.,0.,2 .1892815|DipoleDeriv=-0.1986487,-0.0000027,-0.0000012,0.0000006,-0.198 6493,-0.0000012,-0.0000014,-0.0000013,-0.6927782,0.2024608,0.0064698,- 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Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 16:38:13 2012.