Entering Link 1 = C:\G09W\l1.exe PID= 3204. 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. 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 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-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ob810\3rdyearlab\Module 2\NH3BH3\NH3BH3_OPT_321G_OB810.chk --------------------------------------------------- # opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; 1/14=-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; 1/14=-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; ---------------- BH3NH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24141 1.02543 -0.56508 H -1.24132 -1.00215 -0.60546 H -1.24136 -0.02332 1.1706 H 1.09692 -0.8329 0.45817 H 1.09693 0.01969 -0.9504 H 1.09683 0.81329 0.49222 B -0.93723 -0.00001 -0.00002 N 0.73137 0. 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 estimate D2E/DX2 ! ! R2 R(2,7) 1.2097 estimate D2E/DX2 ! ! R3 R(3,7) 1.2097 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6686 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.9077 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8998 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5639 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9012 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5597 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5597 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8647 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8692 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0346 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8629 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0338 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0296 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9578 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9569 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0384 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9518 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0491 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9556 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0451 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.954 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9587 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 -1.241411 1.025431 -0.565075 2 1 0 -1.241316 -1.002149 -0.605460 3 1 0 -1.241357 -0.023323 1.170595 4 1 0 1.096918 -0.832900 0.458169 5 1 0 1.096933 0.019693 -0.950397 6 1 0 1.096830 0.813287 0.492215 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027982 0.000000 3 H 2.027914 2.027923 0.000000 4 H 3.157246 2.574352 2.574975 0.000000 5 H 2.574458 2.574986 3.157223 1.646503 0.000000 6 H 2.574925 3.157155 2.574342 1.646539 1.646487 7 B 1.209684 1.209675 1.209702 2.245309 2.245312 8 N 2.294052 2.293984 2.294003 1.018460 1.018478 6 7 8 6 H 0.000000 7 B 2.245250 0.000000 8 N 1.018464 1.668596 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 -1.241411 1.023620 -0.568350 2 1 0 -1.241316 -1.004079 -0.602254 3 1 0 -1.241357 -0.019581 1.170664 4 1 0 1.096918 -0.831431 0.460829 5 1 0 1.096933 0.016655 -0.950455 6 1 0 1.096830 0.814856 0.489613 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890557 17.4947421 17.4945784 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 40.4353414982 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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) (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 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=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888739 A.U. after 11 cycles Convg = 0.4059D-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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95672 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76079 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27051 2.27054 2.29433 Alpha virt. eigenvalues -- 2.44337 2.44343 2.44761 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72483 2.90676 2.90679 3.04093 3.16382 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766666 -0.020040 -0.020049 0.003399 -0.001440 -0.001432 2 H -0.020040 0.766675 -0.020046 -0.001439 -0.001433 0.003400 3 H -0.020049 -0.020046 0.766692 -0.001433 0.003400 -0.001440 4 H 0.003399 -0.001439 -0.001433 0.418976 -0.021364 -0.021359 5 H -0.001440 -0.001433 0.003400 -0.021364 0.418998 -0.021364 6 H -0.001432 0.003400 -0.001440 -0.021359 -0.021364 0.418984 7 B 0.417389 0.417389 0.417386 -0.017508 -0.017510 -0.017512 8 N -0.027557 -0.027565 -0.027561 0.338509 0.338502 0.338506 7 8 1 H 0.417389 -0.027557 2 H 0.417389 -0.027565 3 H 0.417386 -0.027561 4 H -0.017508 0.338509 5 H -0.017510 0.338502 6 H -0.017512 0.338506 7 B 3.581782 0.182672 8 N 0.182672 6.476227 Mulliken atomic charges: 1 1 H -0.116936 2 H -0.116942 3 H -0.116949 4 H 0.302219 5 H 0.302211 6 H 0.302218 7 B 0.035912 8 N -0.591733 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5622 Y= 0.0001 Z= -0.0001 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1047 YY= -15.5734 ZZ= -15.5738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1772 ZZ= 0.1768 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3855 YYY= -0.0819 ZZZ= -1.5884 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.0824 YYZ= 1.5884 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2843 ZZZZ= -34.2842 XXXY= -0.0004 XXXZ= -0.0002 YYYX= -0.0422 YYYZ= 0.0000 ZZZX= -0.7825 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7826 ZZXY= 0.0421 N-N= 4.043534149820D+01 E-N=-2.729588622340D+02 KE= 8.236781752294D+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 -0.000043528 0.000010637 -0.000009321 2 1 -0.000051000 -0.000011161 -0.000013567 3 1 -0.000044333 -0.000002666 0.000007711 4 1 -0.000022295 -0.000010949 0.000014057 5 1 -0.000029287 -0.000004243 -0.000006099 6 1 -0.000019609 0.000008594 0.000010896 7 5 0.000278167 -0.000003429 0.000016098 8 7 -0.000068115 0.000013217 -0.000019775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278167 RMS 0.000061979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139306 RMS 0.000038621 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 0.05426 0.05426 0.06608 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19601 0.23970 0.23972 0.23972 Eigenvalues --- 0.44582 0.44584 0.44585 RFO step: Lambda=-2.42085863D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031125 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00002 0.00000 0.00010 0.00010 2.28607 R2 2.28595 0.00003 0.00000 0.00012 0.00012 2.28607 R3 2.28600 0.00002 0.00000 0.00008 0.00008 2.28608 R4 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R5 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R6 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R7 3.15319 -0.00014 0.00000 -0.00071 -0.00071 3.15248 A1 1.98806 -0.00005 0.00000 -0.00034 -0.00034 1.98773 A2 1.98793 -0.00004 0.00000 -0.00026 -0.00026 1.98767 A3 1.82498 0.00005 0.00000 0.00031 0.00031 1.82530 A4 1.98795 -0.00005 0.00000 -0.00027 -0.00027 1.98768 A5 1.82491 0.00006 0.00000 0.00040 0.00040 1.82531 A6 1.82491 0.00006 0.00000 0.00037 0.00037 1.82529 A7 1.88259 0.00003 0.00000 0.00017 0.00017 1.88277 A8 1.88267 0.00002 0.00000 0.00010 0.00010 1.88278 A9 1.93792 -0.00003 0.00000 -0.00018 -0.00018 1.93774 A10 1.88256 0.00003 0.00000 0.00020 0.00020 1.88276 A11 1.93791 -0.00003 0.00000 -0.00016 -0.00016 1.93775 A12 1.93783 -0.00002 0.00000 -0.00012 -0.00012 1.93772 D1 -3.14086 0.00000 0.00000 -0.00056 -0.00056 -3.14142 D2 -1.04644 0.00000 0.00000 -0.00057 -0.00057 -1.04701 D3 1.04787 0.00000 0.00000 -0.00050 -0.00050 1.04737 D4 -1.04636 0.00000 0.00000 -0.00062 -0.00062 -1.04698 D5 1.04806 0.00000 0.00000 -0.00063 -0.00063 1.04743 D6 -3.14082 0.00000 0.00000 -0.00055 -0.00055 -3.14137 D7 1.04798 0.00000 0.00000 -0.00058 -0.00058 1.04740 D8 -3.14079 0.00000 0.00000 -0.00058 -0.00058 -3.14137 D9 -1.04648 0.00000 0.00000 -0.00051 -0.00051 -1.04699 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.210430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9077 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8998 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5639 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9012 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5597 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5597 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8647 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8692 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0346 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8629 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9578 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9569 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0384 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9518 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0491 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9556 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0451 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.954 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241411 1.025431 -0.565075 2 1 0 -1.241316 -1.002149 -0.605460 3 1 0 -1.241357 -0.023323 1.170595 4 1 0 1.096918 -0.832900 0.458169 5 1 0 1.096933 0.019693 -0.950397 6 1 0 1.096830 0.813287 0.492215 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027982 0.000000 3 H 2.027914 2.027923 0.000000 4 H 3.157246 2.574352 2.574975 0.000000 5 H 2.574458 2.574986 3.157223 1.646503 0.000000 6 H 2.574925 3.157155 2.574342 1.646539 1.646487 7 B 1.209684 1.209675 1.209702 2.245309 2.245312 8 N 2.294052 2.293984 2.294003 1.018460 1.018478 6 7 8 6 H 0.000000 7 B 2.245250 0.000000 8 N 1.018464 1.668596 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 -1.241411 1.023620 -0.568350 2 1 0 -1.241316 -1.004079 -0.602254 3 1 0 -1.241357 -0.019581 1.170664 4 1 0 1.096918 -0.831431 0.460829 5 1 0 1.096933 0.016655 -0.950455 6 1 0 1.096830 0.814856 0.489613 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890557 17.4947421 17.4945784 1|1|UNPC-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|OB810|18-Jan-2013|0||# opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine||BH3NH3 Frequency|| 0,1|H,-1.241411,1.025431,-0.565075|H,-1.241316,-1.002149,-0.60546|H,-1 .241357,-0.023323,1.170595|H,1.096918,-0.8329,0.458169|H,1.096933,0.01 9693,-0.950397|H,1.09683,0.813287,0.492215|B,-0.937231,-0.000007,-0.00 0021|N,0.731365,-0.000001,0.000008||Version=EM64W-G09RevC.01|State=1-A |HF=-83.2246889|RMSD=4.059e-009|RMSF=6.198e-005|Dipole=2.1883361,0.000 0568,-0.0000262|Quadrupole=-0.2632087,0.1317571,0.1314515,-0.0000596,- 0.0000229,-0.0000305|PG=C01 [X(B1H6N1)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 16:08:41 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=1/1,2,3; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ob810\3rdyearlab\Module 2\NH3BH3\NH3BH3_OPT_321G_OB810.chk ---------------- BH3NH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.241411,1.025431,-0.565075 H,0,-1.241316,-1.002149,-0.60546 H,0,-1.241357,-0.023323,1.170595 H,0,1.096918,-0.8329,0.458169 H,0,1.096933,0.019693,-0.950397 H,0,1.09683,0.813287,0.492215 B,0,-0.937231,-0.000007,-0.000021 N,0,0.731365,-0.000001,0.000008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2097 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2097 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6686 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.9077 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8998 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5639 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.9012 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5597 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5597 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8647 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8692 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0346 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8629 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0338 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0296 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9578 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9569 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0384 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9518 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0491 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9556 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0451 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -179.954 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9587 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 -1.241411 1.025431 -0.565075 2 1 0 -1.241316 -1.002149 -0.605460 3 1 0 -1.241357 -0.023323 1.170595 4 1 0 1.096918 -0.832900 0.458169 5 1 0 1.096933 0.019693 -0.950397 6 1 0 1.096830 0.813287 0.492215 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027982 0.000000 3 H 2.027914 2.027923 0.000000 4 H 3.157246 2.574352 2.574975 0.000000 5 H 2.574458 2.574986 3.157223 1.646503 0.000000 6 H 2.574925 3.157155 2.574342 1.646539 1.646487 7 B 1.209684 1.209675 1.209702 2.245309 2.245312 8 N 2.294052 2.293984 2.294003 1.018460 1.018478 6 7 8 6 H 0.000000 7 B 2.245250 0.000000 8 N 1.018464 1.668596 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 -1.241411 1.023620 -0.568350 2 1 0 -1.241316 -1.004079 -0.602254 3 1 0 -1.241357 -0.019581 1.170664 4 1 0 1.096918 -0.831431 0.460829 5 1 0 1.096933 0.016655 -0.950455 6 1 0 1.096830 0.814856 0.489613 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890557 17.4947421 17.4945784 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 40.4353414982 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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\ob810\3rdyearlab\Module 2\NH3BH3\NH3BH3_OPT_321G_OB810.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) (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) 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=2764934. SCF Done: E(RB3LYP) = -83.2246888739 A.U. after 1 cycles Convg = 0.5092D-09 -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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.03D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. Inverted reduced A of dimension 124 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) (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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95672 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76079 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27051 2.27054 2.29433 Alpha virt. eigenvalues -- 2.44337 2.44343 2.44761 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72483 2.90676 2.90679 3.04093 3.16382 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766666 -0.020040 -0.020049 0.003399 -0.001440 -0.001432 2 H -0.020040 0.766675 -0.020046 -0.001439 -0.001433 0.003400 3 H -0.020049 -0.020046 0.766692 -0.001433 0.003400 -0.001440 4 H 0.003399 -0.001439 -0.001433 0.418976 -0.021364 -0.021359 5 H -0.001440 -0.001433 0.003400 -0.021364 0.418998 -0.021364 6 H -0.001432 0.003400 -0.001440 -0.021359 -0.021364 0.418984 7 B 0.417389 0.417389 0.417386 -0.017508 -0.017510 -0.017512 8 N -0.027557 -0.027565 -0.027561 0.338509 0.338502 0.338506 7 8 1 H 0.417389 -0.027557 2 H 0.417389 -0.027565 3 H 0.417386 -0.027561 4 H -0.017508 0.338509 5 H -0.017510 0.338502 6 H -0.017512 0.338506 7 B 3.581782 0.182672 8 N 0.182672 6.476227 Mulliken atomic charges: 1 1 H -0.116936 2 H -0.116942 3 H -0.116949 4 H 0.302219 5 H 0.302211 6 H 0.302218 7 B 0.035912 8 N -0.591733 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235315 2 H -0.235321 3 H -0.235330 4 H 0.180568 5 H 0.180550 6 H 0.180563 7 B 0.527895 8 N -0.363610 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178070 8 N 0.178070 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5622 Y= 0.0001 Z= -0.0001 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1047 YY= -15.5734 ZZ= -15.5738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1772 ZZ= 0.1768 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3855 YYY= -0.0819 ZZZ= -1.5884 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.0824 YYZ= 1.5884 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2843 ZZZZ= -34.2842 XXXY= -0.0004 XXXZ= -0.0002 YYYX= -0.0422 YYYZ= 0.0000 ZZZX= -0.7825 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7826 ZZXY= 0.0421 N-N= 4.043534149820D+01 E-N=-2.729588618941D+02 KE= 8.236781740972D+01 Exact polarizability: 22.948 0.000 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -0.001 31.233 -0.001 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 --- -12.7354 -0.0004 0.0013 0.0013 8.7991 10.0028 Low frequencies --- 262.7780 631.1489 637.9854 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 -- 262.7780 631.1489 637.9854 Red. masses -- 1.0078 5.0093 1.0452 Frc consts -- 0.0410 1.1757 0.2506 IR Inten -- 0.0000 14.1656 3.5717 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 -0.32 0.29 -0.03 0.02 -0.14 0.04 0.14 2 1 0.00 -0.19 0.31 0.29 0.03 0.02 -0.31 0.00 0.13 3 1 0.00 0.36 0.01 0.29 0.00 -0.03 0.45 0.03 0.11 4 1 0.00 -0.22 -0.39 -0.36 0.00 0.00 -0.18 0.05 0.20 5 1 0.00 0.45 0.01 -0.36 0.00 0.00 0.57 0.04 0.17 6 1 0.00 -0.23 0.38 -0.36 0.00 0.00 -0.40 0.02 0.19 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.01 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 -0.05 4 5 6 A A A Frequencies -- 638.0489 1068.7647 1068.7774 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2507 0.8979 0.8979 IR Inten -- 3.5663 40.4973 40.4939 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 0.11 -0.01 -0.38 0.05 0.13 -0.51 -0.08 -0.07 2 1 -0.34 0.12 -0.05 -0.25 -0.07 0.14 0.58 -0.06 0.04 3 1 -0.10 0.15 -0.02 0.63 -0.02 0.04 -0.07 -0.17 -0.01 4 1 0.56 0.18 -0.03 0.27 -0.01 -0.11 0.36 0.09 0.04 5 1 -0.13 0.21 -0.03 -0.44 0.02 -0.07 0.05 0.13 0.01 6 1 -0.43 0.18 -0.06 0.18 0.04 -0.11 -0.41 0.08 -0.01 7 5 0.00 -0.03 0.01 0.00 0.02 -0.13 0.00 0.13 0.02 8 7 0.00 -0.05 0.01 0.00 -0.01 0.10 0.00 -0.10 -0.01 7 8 9 A A A Frequencies -- 1195.9081 1203.4152 1203.4647 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.1886 3.4949 3.4965 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.15 -0.08 0.21 0.33 0.40 -0.19 0.19 0.53 2 1 0.55 -0.15 -0.09 0.06 -0.40 0.61 0.27 -0.03 -0.21 3 1 0.55 0.00 0.17 -0.27 -0.22 -0.13 -0.08 0.72 -0.03 4 1 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 6 1 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 7 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7273 1676.0514 1676.1161 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2265 1.7471 1.7472 IR Inten -- 113.5493 27.5472 27.5505 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 4 1 0.53 0.19 -0.10 0.09 0.39 0.60 -0.27 -0.01 0.28 5 1 0.53 0.00 0.21 -0.28 0.15 -0.14 0.06 0.73 0.04 6 1 0.53 -0.18 -0.11 0.19 -0.37 0.43 0.21 0.16 -0.48 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 2472.3915 2532.6883 2532.8034 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6798 4.2240 4.2244 IR Inten -- 67.0379 231.1410 231.1445 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.49 -0.27 0.14 -0.44 0.23 -0.16 0.52 -0.30 2 1 -0.15 -0.48 -0.29 0.07 0.24 0.13 0.20 0.63 0.38 3 1 -0.15 -0.01 0.56 -0.21 -0.01 0.77 -0.04 -0.02 0.13 4 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.2003 3581.1289 3581.2955 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2616 8.2518 8.2526 IR Inten -- 2.5176 27.8912 27.9073 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.18 0.48 -0.27 0.11 -0.27 0.13 -0.26 0.61 -0.35 5 1 -0.18 -0.01 0.55 -0.28 -0.02 0.76 0.03 -0.01 -0.09 6 1 -0.18 -0.47 -0.28 0.17 0.40 0.22 0.23 0.52 0.32 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55796 103.15906 103.16003 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52691 0.83961 0.83961 Rotational constants (GHZ): 73.48906 17.49474 17.49458 Zero-point vibrational energy 183959.9 (Joules/Mol) 43.96747 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.08 908.08 917.92 918.01 1537.71 (Kelvin) 1537.73 1720.64 1731.44 1731.52 1911.74 2411.46 2411.55 3557.22 3643.97 3644.13 4984.21 5152.44 5152.68 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074857 Thermal correction to Gibbs Free Energy= 0.046563 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.022 59.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.060 3.121 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.382293D-21 -21.417603 -49.315854 Total V=0 0.646754D+11 10.810739 24.892646 Vib (Bot) 0.970960D-32 -32.012799 -73.712193 Vib (Bot) 1 0.738133D+00 -0.131865 -0.303631 Vib (V=0) 0.164264D+01 0.215544 0.496307 Vib (V=0) 1 0.139154D+01 0.143495 0.330410 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578698D+04 3.762452 8.663366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043528 0.000010637 -0.000009321 2 1 -0.000051000 -0.000011161 -0.000013567 3 1 -0.000044333 -0.000002666 0.000007712 4 1 -0.000022296 -0.000010946 0.000014055 5 1 -0.000029288 -0.000004244 -0.000006095 6 1 -0.000019610 0.000008591 0.000010894 7 5 0.000278171 -0.000003429 0.000016098 8 7 -0.000068116 0.000013217 -0.000019776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278171 RMS 0.000061980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139310 RMS 0.000038622 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03559 0.03560 0.04218 0.04218 Eigenvalues --- 0.08054 0.09026 0.09026 0.10259 0.15522 Eigenvalues --- 0.15522 0.19063 0.22189 0.22191 0.23126 Eigenvalues --- 0.44956 0.44960 0.45023 Angle between quadratic step and forces= 45.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048691 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00002 0.00000 0.00017 0.00017 2.28614 R2 2.28595 0.00003 0.00000 0.00018 0.00018 2.28614 R3 2.28600 0.00002 0.00000 0.00013 0.00013 2.28613 R4 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R5 1.92464 0.00000 0.00000 -0.00002 -0.00002 1.92463 R6 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R7 3.15319 -0.00014 0.00000 -0.00169 -0.00169 3.15150 A1 1.98806 -0.00005 0.00000 -0.00059 -0.00059 1.98747 A2 1.98793 -0.00004 0.00000 -0.00045 -0.00045 1.98747 A3 1.82498 0.00005 0.00000 0.00059 0.00059 1.82557 A4 1.98795 -0.00005 0.00000 -0.00048 -0.00048 1.98747 A5 1.82491 0.00006 0.00000 0.00066 0.00066 1.82557 A6 1.82491 0.00006 0.00000 0.00066 0.00066 1.82557 A7 1.88259 0.00003 0.00000 0.00019 0.00019 1.88279 A8 1.88267 0.00002 0.00000 0.00012 0.00012 1.88279 A9 1.93792 -0.00003 0.00000 -0.00020 -0.00020 1.93772 A10 1.88256 0.00003 0.00000 0.00023 0.00023 1.88279 A11 1.93791 -0.00003 0.00000 -0.00019 -0.00019 1.93771 A12 1.93783 -0.00002 0.00000 -0.00012 -0.00012 1.93772 D1 -3.14086 0.00000 0.00000 -0.00073 -0.00073 -3.14159 D2 -1.04644 0.00000 0.00000 -0.00075 -0.00075 -1.04719 D3 1.04787 0.00000 0.00000 -0.00066 -0.00066 1.04720 D4 -1.04636 0.00000 0.00000 -0.00083 -0.00083 -1.04719 D5 1.04806 0.00000 0.00000 -0.00085 -0.00085 1.04720 D6 -3.14082 0.00000 0.00000 -0.00077 -0.00077 -3.14159 D7 1.04798 0.00000 0.00000 -0.00078 -0.00078 1.04721 D8 -3.14079 0.00000 0.00000 -0.00080 -0.00080 -3.14158 D9 -1.04648 0.00000 0.00000 -0.00071 -0.00071 -1.04719 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001499 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.329943D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9077 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8998 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5639 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9012 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5597 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5597 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8647 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8692 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0346 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8629 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9578 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9569 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0384 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9518 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0491 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9556 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0451 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.954 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-261|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OB810|18-Jan-2013|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |BH3NH3 Frequency||0,1|H,-1.241411,1.025431,-0.565075|H,-1.241316,-1.0 02149,-0.60546|H,-1.241357,-0.023323,1.170595|H,1.096918,-0.8329,0.458 169|H,1.096933,0.019693,-0.950397|H,1.09683,0.813287,0.492215|B,-0.937 231,-0.000007,-0.000021|N,0.731365,-0.000001,0.000008||Version=EM64W-G 09RevC.01|State=1-A|HF=-83.2246889|RMSD=5.092e-010|RMSF=6.198e-005|Zer oPoint=0.0700666|Thermal=0.0739133|Dipole=2.1883361,0.0000568,-0.00002 62|DipoleDeriv=-0.1964571,-0.012292,0.0067737,0.0770017,-0.3349738,0.1 269763,-0.0424586,0.1269831,-0.1745146,-0.196454,0.0120377,0.0072592,- 0.0752627,-0.3246324,-0.1329683,-0.04546,-0.1329504,-0.1848757,-0.1964 641,0.0002688,-0.0140382,-0.0017369,-0.1046692,0.0059692,0.0879193,0.0 059851,-0.4048555,0.1660555,0.0530562,-0.0292169,0.0325911,0.1792863,0 .0134816,-0.0179467,0.0134894,0.1963618,0.166035,-0.0012275,0.0605858, -0.0007475,0.2037709,0.000654,0.0372132,0.0006642,0.1718439,0.1660658, -0.0518284,-0.031348,-0.0318455,0.1804037,-0.0141551,-0.0192522,-0.014 1381,0.1952191,0.7846069,-0.0000071,0.000009,0.,0.3995531,-0.0000028,0 .000008,0.0000129,0.3995253,-0.6933881,-0.0000076,-0.0000246,-0.000000 1,-0.1987386,0.0000452,-0.0000231,-0.0000463,-0.1987043|Polar=22.94838 53,-0.0004519,24.1028415,-0.0005686,0.0000777,24.1023737|PG=C01 [X(B1H 6N1)]|NImag=0||0.05015260,-0.04207449,0.16789403,0.02318130,-0.0752270 3,0.07283271,0.00436441,0.00446179,0.00332040,0.05014881,-0.00458891,- 0.01287712,-0.00810535,0.04110813,0.16176582,0.00313996,0.00731318,0.0 0701865,0.02483987,0.07877966,0.07897392,0.00436390,-0.00042359,-0.005 54609,0.00436321,0.00064460,-0.00552442,0.05015007,-0.00510554,0.00170 025,0.01652370,0.00501461,0.00238738,-0.01612698,0.00095797,0.03145317 ,0.00220356,0.00110558,-0.00756216,0.00240506,-0.00070899,-0.00824810, -0.04801632,-0.00354292,0.20926536,-0.00668201,-0.00115221,0.00063483, 0.00192182,-0.00113694,0.00014501,0.00191668,-0.00072923,0.00088123,0. 08769902,-0.00002595,0.00145710,-0.00035290,-0.00057674,-0.00015302,-0 .00017813,-0.00057152,-0.00014991,-0.00034165,-0.11258620,0.32313096,0 .00001205,-0.00035194,0.00101090,0.00031237,-0.00034577,-0.00047807,0. 00031847,-0.00017575,-0.00048400,0.06193225,-0.14521076,0.13903610,0.0 0192282,0.00044273,-0.00105721,0.00191734,-0.00039831,-0.00107252,-0.0 0668255,0.00002593,-0.00131519,0.00306748,-0.00002683,-0.01583525,0.08 769179,0.00001790,-0.00062360,0.00007384,0.00001012,-0.00062449,-0.000 09838,0.00000228,0.00081733,-0.00001745,-0.01404238,0.00160745,0.03229 650,0.00265954,0.05931627,-0.00065550,-0.00009368,-0.00000735,-0.00065 381,0.00006757,-0.00000939,-0.00002814,-0.00001638,0.00165122,0.007319 73,-0.00248900,-0.01399436,-0.12844901,-0.00712151,0.40281197,0.001917 30,0.00112844,0.00019151,-0.00668280,0.00112563,0.00068000,0.00192156, 0.00069379,0.00091199,0.00306501,0.01335996,0.00850255,0.00306701,0.01 372668,0.00789489,0.08767456,0.00056113,-0.00017670,0.00019059,0.00002 284,0.00142797,0.00036887,0.00055962,-0.00016979,0.00035586,-0.0136981 0,-0.02299636,-0.01808931,0.00068174,0.00281438,0.00318528,0.10990211, 0.31083390,0.00033540,0.00035711,-0.00045717,0.00001581,0.00036984,0.0 0104033,0.00034348,0.00018813,-0.00046109,0.00794112,0.01669886,0.0106 1554,-0.01581786,-0.03160284,-0.01520138,0.06651754,0.15231853,0.15134 751,-0.04188289,0.03624506,-0.01997329,-0.04187371,-0.03541413,-0.0213 9545,-0.04187453,-0.00082224,0.04136338,-0.00484919,0.00235330,-0.0012 9689,-0.00485268,-0.00005334,0.00268648,-0.00485247,-0.00230000,-0.001 38887,0.19634388,0.02889278,-0.15775631,0.06687389,-0.02822807,-0.1523 0964,-0.07003091,-0.00065632,-0.03646400,0.00314951,0.02036215,0.00168 409,-0.00052370,-0.00047703,0.00072730,-0.00002518,-0.01988667,0.00163 720,0.00055173,-0.00000509,0.39581175,-0.01592107,0.06687194,-0.073247 98,-0.01705445,-0.07003129,-0.07870757,0.03297078,0.00314704,-0.194528 57,-0.01120533,-0.00052710,0.00101568,0.02323901,-0.00002690,0.0019718 0,-0.01203260,0.00054971,0.00106142,0.00000669,0.00000967,0.39576167,- 0.01415614,0.00137228,-0.00075146,-0.01415909,-0.00134007,-0.00081246, -0.01415834,-0.00003528,0.00156628,-0.08613881,0.09807399,-0.05394554, -0.08613122,-0.00232079,0.11188538,-0.08611017,-0.09572933,-0.05794662 ,-0.05615842,-0.00000175,-0.00000303,0.35701219,0.02232309,0.00038235, 0.00002326,-0.02181267,0.00038310,-0.00002732,-0.00051304,0.00042556,0 .00000005,0.12298291,-0.30458031,0.13240075,-0.00290775,-0.06403464,0. 00649290,-0.12004993,-0.29337059,-0.13888135,-0.00000356,-0.05333040,0 .00000695,-0.00001904,0.71412494,-0.01229570,0.00002485,0.00041240,-0. 01318525,-0.00002566,0.00041022,0.02548226,0.00000317,0.00036734,-0.06 764885,0.13240068,-0.13672179,0.14030804,0.00649675,-0.37722250,-0.072 66589,-0.13887954,-0.14794515,-0.00000205,-0.00000501,-0.05332646,0.00 000744,-0.00001523,0.71402594||0.00004353,-0.00001064,0.00000932,0.000 05100,0.00001116,0.00001357,0.00004433,0.00000267,-0.00000771,0.000022 30,0.00001095,-0.00001405,0.00002929,0.00000424,0.00000610,0.00001961, -0.00000859,-0.00001089,-0.00027817,0.00000343,-0.00001610,0.00006812, -0.00001322,0.00001978|||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 16:10:04 2013.