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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 28-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH 3_optimisation_second try.chk ----------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.39526 1.77758 -0.00003 H -3.39518 0.0211 -1.01412 H -3.3952 0.02112 1.01409 H -1.05665 -0.34407 0.00001 H -1.05668 1.08206 -0.82338 H -1.05669 1.08207 0.82338 B -3.09027 0.60661 -0.00002 N -1.4222 0.60668 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8743 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8744 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.597 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8742 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5968 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5968 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8687 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8687 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0292 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8685 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0301 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0301 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0003 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9999 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0001 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9998 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9997 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9996 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0002 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 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574985 0.000000 5 H 2.575003 2.574997 3.157622 1.646763 0.000000 6 H 2.575001 3.157622 2.574999 1.646763 1.646758 7 B 1.210038 1.210041 1.210040 2.244864 2.244873 8 N 2.294338 2.294336 2.294336 1.018605 1.018603 6 7 8 6 H 0.000000 7 B 2.244873 0.000000 8 N 1.018602 1.668063 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4686870 17.4993387 17.4993345 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350297606 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. Symmetry not used in FoFCou. 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=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 528140 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246889351 A.U. after 11 cycles Convg = 0.4074D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417344 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417344 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182850 8 N 0.182850 6.475918 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302272 6 H 0.302273 7 B 0.035637 8 N -0.591582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0002 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0769 YY= -15.5748 ZZ= -15.5751 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3346 YY= 8.1674 ZZ= 8.1672 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8828 YYY= -29.9364 ZZZ= 0.0005 XYY= 43.6967 XXY= -24.3114 XXZ= 0.0005 XZZ= 41.6491 YZZ= -7.8565 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6718 YYYY= -72.5484 ZZZZ= -34.2963 XXXY= 121.2542 XXXZ= -0.0023 YYYX= 79.6814 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.4231 XXZZ= -130.6751 YYZZ= -15.2323 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6217 N-N= 4.043502976056D+01 E-N=-2.729566365254D+02 KE= 8.236639795313D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040134 -0.000114266 0.000000007 2 1 0.000039743 0.000057562 0.000099364 3 1 0.000039700 0.000057552 -0.000099292 4 1 -0.000052191 0.000099217 0.000000015 5 1 -0.000051607 -0.000048716 0.000083877 6 1 -0.000051488 -0.000048622 -0.000083624 7 5 -0.000021148 -0.000000274 -0.000000064 8 7 0.000056856 -0.000002453 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114266 RMS 0.000059342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121091 RMS 0.000057175 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.25131220D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029434 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R5 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R6 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R7 3.15218 -0.00010 0.00000 -0.00050 -0.00050 3.15168 A1 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A5 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A6 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A12 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.625656D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8744 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.597 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8742 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5968 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8687 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8687 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0292 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8685 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0301 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0301 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9997 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9996 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574985 0.000000 5 H 2.575003 2.574997 3.157622 1.646763 0.000000 6 H 2.575001 3.157622 2.574999 1.646763 1.646758 7 B 1.210038 1.210041 1.210040 2.244864 2.244873 8 N 2.294338 2.294336 2.294336 1.018605 1.018603 6 7 8 6 H 0.000000 7 B 2.244873 0.000000 8 N 1.018602 1.668063 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4686870 17.4993387 17.4993345 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JG1909|28-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine||NH3BH3 optimisa tion||0,1|H,-3.395262,1.777583,-0.000025|H,-3.395183,0.021103,-1.01411 6|H,-3.395202,0.021115,1.014087|H,-1.056647,-0.344074,0.000013|H,-1.05 6678,1.082058,-0.823379|H,-1.056694,1.082073,0.823379|B,-3.090266,0.60 6614,-0.000015|N,-1.422203,0.606676,0.000001||Version=EM64W-G09RevC.01 |HF=-83.2246889|RMSD=4.074e-009|RMSF=5.934e-005|Dipole=2.1894911,0.000 0796,0.0000209|Quadrupole=-12.1443926,6.0722986,6.0720939,2.509694,-0. 0001146,0.000024|PG=C01 [X(B1H6N1)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey 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 Thu Feb 28 13:36:09 2013.