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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 18-Jan-2013 ****************************************** %chk=H:\3rdyearlab\NH3BH36-31GFREQ2.chk --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-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; 1/14=-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; ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24129 -0.97268 -0.65176 H 1.24139 1.0508 -0.5164 H 1.24135 -0.07818 1.16821 H -1.09688 0.79011 0.5286 H -1.09695 0.06273 -0.94853 H -1.09681 -0.85286 0.41994 B 0.93725 0.00001 -0.00003 N -0.73137 0.00001 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) 113.91 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.9001 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5576 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9024 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5624 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5586 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8652 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8711 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.032 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8652 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0338 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0278 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9597 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9598 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0372 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9527 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0472 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9559 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0462 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9539 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.957 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 1.241288 -0.972676 -0.651762 2 1 0 1.241385 1.050799 -0.516397 3 1 0 1.241354 -0.078182 1.168214 4 1 0 -1.096880 0.790107 0.528603 5 1 0 -1.096945 0.062726 -0.948525 6 1 0 -1.096808 -0.852859 0.419935 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027998 0.000000 3 H 2.027913 2.027933 0.000000 4 H 3.157166 2.574387 2.574950 0.000000 5 H 2.574385 2.575036 3.157227 1.646509 0.000000 6 H 2.574798 3.157179 2.574305 1.646556 1.646505 7 B 1.209676 1.209669 1.209704 2.245299 2.245331 8 N 2.293973 2.294040 2.294008 1.018462 1.018476 6 7 8 6 H 0.000000 7 B 2.245245 0.000000 8 N 1.018459 1.668619 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 1.241288 -0.974559 -0.648942 2 1 0 1.241385 1.049299 -0.519438 3 1 0 1.241354 -0.074799 1.168436 4 1 0 -1.096880 0.791634 0.526313 5 1 0 -1.096945 0.059979 -0.948702 6 1 0 -1.096808 -0.851640 0.422403 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4882266 17.4945964 17.4944060 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 40.4352451454 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) = -83.2246888618 A.U. after 11 cycles Convg = 0.3920D-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 -- -14.41331 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66871 0.78879 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95676 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54898 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76078 1.76081 2.00531 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27053 2.27056 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44343 2.44758 2.69184 2.69189 Alpha virt. eigenvalues -- 2.72480 2.90677 2.90680 3.04094 3.16384 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020039 -0.020049 0.003400 -0.001440 -0.001432 2 H -0.020039 0.766657 -0.020047 -0.001438 -0.001433 0.003399 3 H -0.020049 -0.020047 0.766695 -0.001433 0.003400 -0.001440 4 H 0.003400 -0.001438 -0.001433 0.418980 -0.021364 -0.021358 5 H -0.001440 -0.001433 0.003400 -0.021364 0.418994 -0.021363 6 H -0.001432 0.003399 -0.001440 -0.021358 -0.021363 0.418972 7 B 0.417387 0.417393 0.417385 -0.017509 -0.017508 -0.017510 8 N -0.027565 -0.027560 -0.027561 0.338506 0.338503 0.338511 7 8 1 H 0.417387 -0.027565 2 H 0.417393 -0.027560 3 H 0.417385 -0.027561 4 H -0.017509 0.338506 5 H -0.017508 0.338503 6 H -0.017510 0.338511 7 B 3.581776 0.182667 8 N 0.182667 6.476242 Mulliken atomic charges: 1 1 H -0.116947 2 H -0.116932 3 H -0.116950 4 H 0.302217 5 H 0.302211 6 H 0.302222 7 B 0.035921 8 N -0.591742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314909 8 N 0.314909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5620 Y= 0.0000 Z= 0.0000 Tot= 5.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1048 YY= -15.5733 ZZ= -15.5738 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3542 YY= 0.1773 ZZ= 0.1769 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3849 YYY= -0.3005 ZZZ= -1.5618 XYY= -8.1054 XXY= 0.0002 XXZ= -0.0004 XZZ= -8.1055 YZZ= 0.3006 YYZ= 1.5620 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7177 YYYY= -34.2843 ZZZZ= -34.2841 XXXY= -0.0004 XXXZ= 0.0003 YYYX= 0.1467 YYYZ= -0.0001 ZZZX= 0.7698 ZZZY= 0.0000 XXYY= -23.5218 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= -0.7699 ZZXY= -0.1465 N-N= 4.043524514544D+01 E-N=-2.729586962201D+02 KE= 8.236782399621D+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 0.000052255 -0.000010322 -0.000012180 2 1 0.000049004 0.000012924 -0.000013656 3 1 0.000045278 0.000002765 0.000006848 4 1 0.000018950 0.000005993 0.000014288 5 1 0.000027757 0.000002648 -0.000005780 6 1 0.000016454 -0.000011030 0.000010165 7 5 -0.000286756 -0.000007052 0.000017724 8 7 0.000077058 0.000004073 -0.000017409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286756 RMS 0.000064097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140218 RMS 0.000039368 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 0.05427 0.06609 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19600 0.23970 0.23972 0.23973 Eigenvalues --- 0.44582 0.44584 0.44585 RFO step: Lambda=-2.51624445D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031266 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28596 0.00003 0.00000 0.00012 0.00012 2.28607 R2 2.28594 0.00003 0.00000 0.00012 0.00012 2.28607 R3 2.28601 0.00002 0.00000 0.00007 0.00007 2.28608 R4 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R5 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R6 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R7 3.15323 -0.00014 0.00000 -0.00072 -0.00072 3.15252 A1 1.98810 -0.00005 0.00000 -0.00036 -0.00036 1.98774 A2 1.98793 -0.00005 0.00000 -0.00027 -0.00027 1.98766 A3 1.82487 0.00007 0.00000 0.00042 0.00041 1.82529 A4 1.98797 -0.00005 0.00000 -0.00029 -0.00029 1.98768 A5 1.82496 0.00006 0.00000 0.00035 0.00035 1.82531 A6 1.82489 0.00006 0.00000 0.00038 0.00038 1.82527 A7 1.88260 0.00003 0.00000 0.00017 0.00017 1.88278 A8 1.88271 0.00002 0.00000 0.00008 0.00008 1.88279 A9 1.93787 -0.00002 0.00000 -0.00014 -0.00014 1.93774 A10 1.88260 0.00003 0.00000 0.00017 0.00017 1.88277 A11 1.93791 -0.00003 0.00000 -0.00015 -0.00015 1.93775 A12 1.93780 -0.00002 0.00000 -0.00011 -0.00011 1.93769 D1 -3.14089 0.00000 0.00000 -0.00056 -0.00056 -3.14145 D2 -1.04650 0.00000 0.00000 -0.00054 -0.00054 -1.04703 D3 1.04785 0.00000 0.00000 -0.00050 -0.00050 1.04735 D4 -1.04637 0.00000 0.00000 -0.00062 -0.00062 -1.04700 D5 1.04802 0.00000 0.00000 -0.00060 -0.00060 1.04742 D6 -3.14082 0.00000 0.00000 -0.00056 -0.00056 -3.14138 D7 1.04800 0.00000 0.00000 -0.00062 -0.00062 1.04739 D8 -3.14079 0.00000 0.00000 -0.00059 -0.00059 -3.14138 D9 -1.04645 0.00000 0.00000 -0.00056 -0.00056 -1.04700 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.258124D-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) 113.91 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.9001 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5576 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9024 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5624 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5586 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8652 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8711 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.032 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8652 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0278 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9597 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9598 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0372 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9527 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0472 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9559 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0462 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9539 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241288 -0.972676 -0.651762 2 1 0 1.241385 1.050799 -0.516397 3 1 0 1.241354 -0.078182 1.168214 4 1 0 -1.096880 0.790107 0.528603 5 1 0 -1.096945 0.062726 -0.948525 6 1 0 -1.096808 -0.852859 0.419935 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027998 0.000000 3 H 2.027913 2.027933 0.000000 4 H 3.157166 2.574387 2.574950 0.000000 5 H 2.574385 2.575036 3.157227 1.646509 0.000000 6 H 2.574798 3.157179 2.574305 1.646556 1.646505 7 B 1.209676 1.209669 1.209704 2.245299 2.245331 8 N 2.293973 2.294040 2.294008 1.018462 1.018476 6 7 8 6 H 0.000000 7 B 2.245245 0.000000 8 N 1.018459 1.668619 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 1.241288 -0.974559 -0.648942 2 1 0 1.241385 1.049299 -0.519438 3 1 0 1.241354 -0.074799 1.168436 4 1 0 -1.096880 0.791634 0.526313 5 1 0 -1.096945 0.059979 -0.948702 6 1 0 -1.096808 -0.851640 0.422403 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4882266 17.4945964 17.4944060 1|1|UNPC-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|OC410|18-Jan-2013|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine|| NH3BH3 frequency||0,1|H,1.241288,-0.972676,-0.651762|H,1.241385,1.0507 99,-0.516397|H,1.241354,-0.078182,1.168214|H,-1.09688,0.790107,0.52860 3|H,-1.096945,0.062726,-0.948525|H,-1.096808,-0.852859,0.419935|B,0.93 7245,0.000009,-0.000027|N,-0.731374,0.000006,0.000009||Version=EM64W-G 09RevC.01|State=1-A|HF=-83.2246889|RMSD=3.920e-009|RMSF=6.410e-005|Dip ole=-2.1882681,0.0000111,-0.0000116|Quadrupole=-0.2633181,0.1318328,0. 1314852,0.0000053,0.0000456,-0.0000079|PG=C01 [X(B1H6N1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 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 16:19:06 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: H:\3rdyearlab\NH3BH36-31GFREQ2.chk ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.241288,-0.972676,-0.651762 H,0,1.241385,1.050799,-0.516397 H,0,1.241354,-0.078182,1.168214 H,0,-1.09688,0.790107,0.528603 H,0,-1.096945,0.062726,-0.948525 H,0,-1.096808,-0.852859,0.419935 B,0,0.937245,0.000009,-0.000027 N,0,-0.731374,0.000006,0.000009 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) 113.91 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.9001 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5576 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.9024 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5624 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5586 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8652 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8711 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.032 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8652 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0338 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0278 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9597 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9598 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0372 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9527 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0472 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9559 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0462 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -179.9539 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.957 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 1.241288 -0.972676 -0.651762 2 1 0 1.241385 1.050799 -0.516397 3 1 0 1.241354 -0.078182 1.168214 4 1 0 -1.096880 0.790107 0.528603 5 1 0 -1.096945 0.062726 -0.948525 6 1 0 -1.096808 -0.852859 0.419935 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027998 0.000000 3 H 2.027913 2.027933 0.000000 4 H 3.157166 2.574387 2.574950 0.000000 5 H 2.574385 2.575036 3.157227 1.646509 0.000000 6 H 2.574798 3.157179 2.574305 1.646556 1.646505 7 B 1.209676 1.209669 1.209704 2.245299 2.245331 8 N 2.293973 2.294040 2.294008 1.018462 1.018476 6 7 8 6 H 0.000000 7 B 2.245245 0.000000 8 N 1.018459 1.668619 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 1.241288 -0.974559 -0.648942 2 1 0 1.241385 1.049299 -0.519438 3 1 0 1.241354 -0.074799 1.168436 4 1 0 -1.096880 0.791634 0.526313 5 1 0 -1.096945 0.059979 -0.948702 6 1 0 -1.096808 -0.851640 0.422403 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4882266 17.4945964 17.4944060 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 40.4352451454 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: H:\3rdyearlab\NH3BH36-31GFREQ2.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) = -83.2246888618 A.U. after 1 cycles Convg = 0.5172D-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 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.05D-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 5.68D-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 -- -14.41331 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66871 0.78879 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95676 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54898 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76078 1.76081 2.00531 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27053 2.27056 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44343 2.44758 2.69184 2.69189 Alpha virt. eigenvalues -- 2.72480 2.90677 2.90680 3.04094 3.16384 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020039 -0.020049 0.003400 -0.001440 -0.001432 2 H -0.020039 0.766657 -0.020047 -0.001438 -0.001433 0.003399 3 H -0.020049 -0.020047 0.766695 -0.001433 0.003400 -0.001440 4 H 0.003400 -0.001438 -0.001433 0.418980 -0.021364 -0.021358 5 H -0.001440 -0.001433 0.003400 -0.021364 0.418994 -0.021363 6 H -0.001432 0.003399 -0.001440 -0.021358 -0.021363 0.418972 7 B 0.417387 0.417393 0.417385 -0.017509 -0.017508 -0.017510 8 N -0.027565 -0.027560 -0.027561 0.338506 0.338503 0.338511 7 8 1 H 0.417387 -0.027565 2 H 0.417393 -0.027560 3 H 0.417385 -0.027561 4 H -0.017509 0.338506 5 H -0.017508 0.338503 6 H -0.017510 0.338511 7 B 3.581776 0.182667 8 N 0.182667 6.476242 Mulliken atomic charges: 1 1 H -0.116947 2 H -0.116932 3 H -0.116950 4 H 0.302217 5 H 0.302211 6 H 0.302222 7 B 0.035921 8 N -0.591742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314909 8 N 0.314909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235327 2 H -0.235310 3 H -0.235332 4 H 0.180566 5 H 0.180554 6 H 0.180577 7 B 0.527914 8 N -0.363642 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 -0.178055 8 N 0.178055 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5620 Y= 0.0000 Z= 0.0000 Tot= 5.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1048 YY= -15.5733 ZZ= -15.5738 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3542 YY= 0.1773 ZZ= 0.1769 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3849 YYY= -0.3005 ZZZ= -1.5618 XYY= -8.1054 XXY= 0.0002 XXZ= -0.0004 XZZ= -8.1055 YZZ= 0.3006 YYZ= 1.5620 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7177 YYYY= -34.2843 ZZZZ= -34.2841 XXXY= -0.0004 XXXZ= 0.0003 YYYX= 0.1467 YYYZ= -0.0001 ZZZX= 0.7698 ZZZY= 0.0000 XXYY= -23.5218 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= -0.7699 ZZXY= -0.1465 N-N= 4.043524514544D+01 E-N=-2.729586958744D+02 KE= 8.236782388091D+01 Exact polarizability: 22.948 0.000 24.103 0.001 0.000 24.102 Approx polarizability: 26.336 0.000 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 --- -12.1463 0.0004 0.0005 0.0005 8.6735 9.9410 Low frequencies --- 262.8488 631.1119 637.9670 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 -- 262.8488 631.1119 637.9670 Red. masses -- 1.0078 5.0095 1.0452 Frc consts -- 0.0410 1.1756 0.2506 IR Inten -- 0.0000 14.1709 3.5692 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.30 0.28 -0.03 -0.02 -0.35 -0.01 -0.13 2 1 0.00 -0.16 -0.33 0.29 0.03 -0.01 -0.08 -0.05 -0.14 3 1 0.00 0.36 0.02 0.29 0.00 0.03 0.43 -0.05 -0.10 4 1 0.00 -0.25 0.37 -0.36 0.00 0.00 -0.45 -0.04 -0.19 5 1 0.00 0.45 0.03 -0.36 0.00 0.00 0.55 -0.06 -0.17 6 1 0.00 -0.20 -0.40 -0.36 0.00 0.00 -0.10 -0.07 -0.20 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 -- 638.0422 1068.7614 1068.7732 Red. masses -- 1.0452 1.3341 1.3340 Frc consts -- 0.2507 0.8978 0.8978 IR Inten -- 3.5659 40.4950 40.4924 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.12 0.06 -0.47 0.04 -0.11 -0.42 -0.09 0.09 2 1 0.45 -0.11 0.02 -0.13 -0.07 -0.15 0.62 -0.05 -0.01 3 1 -0.16 -0.15 0.03 0.60 -0.05 -0.04 -0.20 -0.16 0.00 4 1 -0.38 -0.18 0.07 0.33 0.00 0.10 0.30 0.09 -0.05 5 1 -0.20 -0.20 0.05 -0.42 0.04 0.07 0.14 0.12 -0.01 6 1 0.58 -0.17 0.04 0.09 0.04 0.12 -0.44 0.07 -0.01 7 5 0.00 0.03 -0.01 0.00 0.03 0.13 0.00 0.13 -0.03 8 7 0.00 0.05 -0.01 0.00 -0.03 -0.10 0.00 -0.10 0.03 7 8 9 A A A Frequencies -- 1195.8968 1203.4054 1203.4719 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.2054 3.4979 3.4970 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.14 0.10 -0.06 -0.43 0.60 -0.27 -0.02 -0.20 2 1 0.55 -0.16 0.08 -0.21 0.31 0.41 0.19 0.17 0.54 3 1 0.55 0.01 -0.17 0.27 -0.23 -0.14 0.09 0.72 0.00 4 1 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 6 1 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.01 7 5 -0.11 0.00 0.00 0.00 0.03 -0.07 0.00 -0.07 -0.03 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 -- 1328.6796 1676.0666 1676.1174 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2264 1.7471 1.7472 IR Inten -- 113.5548 27.5490 27.5509 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 0.18 0.12 -0.14 -0.42 0.50 -0.25 0.09 -0.38 5 1 0.53 0.01 -0.21 0.29 0.00 -0.15 0.00 0.75 0.05 6 1 0.53 -0.19 0.09 -0.15 0.35 0.54 0.25 0.06 0.40 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 0.00 -0.06 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 2472.4189 2532.6895 2532.8754 Red. masses -- 1.0217 1.1176 1.1177 Frc consts -- 3.6799 4.2240 4.2246 IR Inten -- 67.0331 231.1447 231.1384 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.46 -0.31 -0.13 0.40 0.25 -0.17 0.52 0.36 2 1 0.15 0.50 -0.25 -0.09 -0.29 0.13 0.20 0.64 -0.32 3 1 0.15 -0.04 0.56 0.21 -0.05 0.78 -0.02 -0.01 -0.09 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 0.01 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 -0.01 -0.10 0.00 -0.10 0.01 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 -- 3464.2127 3581.1656 3581.3185 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2616 8.2519 8.2527 IR Inten -- 2.5187 27.8948 27.9130 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 -0.46 -0.30 -0.17 0.39 0.24 -0.23 0.50 0.35 5 1 0.18 -0.03 0.55 0.28 -0.05 0.75 -0.03 -0.01 -0.09 6 1 0.18 0.49 -0.24 -0.11 -0.27 0.12 0.26 0.63 -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 0.00 -0.08 0.00 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 24.55824 103.15992 103.16105 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) 3.52687 0.83961 0.83960 Rotational constants (GHZ): 73.48823 17.49460 17.49441 Zero-point vibrational energy 183960.7 (Joules/Mol) 43.96766 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.18 908.03 917.89 918.00 1537.71 (Kelvin) 1537.72 1720.63 1731.43 1731.53 1911.67 2411.48 2411.56 3557.25 3643.97 3644.24 4984.22 5152.49 5152.71 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178125 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 3.120 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.382135D-21 -21.417783 -49.316268 Total V=0 0.646687D+11 10.810694 24.892543 Vib (Bot) 0.970544D-32 -32.012985 -73.712621 Vib (Bot) 1 0.737909D+00 -0.131997 -0.303935 Vib (V=0) 0.164245D+01 0.215492 0.496189 Vib (V=0) 1 0.139135D+01 0.143437 0.330276 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578707D+04 3.762458 8.663381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052255 -0.000010321 -0.000012180 2 1 0.000049005 0.000012925 -0.000013656 3 1 0.000045279 0.000002765 0.000006848 4 1 0.000018951 0.000005991 0.000014287 5 1 0.000027759 0.000002648 -0.000005776 6 1 0.000016455 -0.000011026 0.000010163 7 5 -0.000286761 -0.000007052 0.000017724 8 7 0.000077059 0.000004071 -0.000017411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286761 RMS 0.000064098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140223 RMS 0.000039369 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 0.09025 0.09026 0.10259 0.15522 Eigenvalues --- 0.15522 0.19064 0.22189 0.22192 0.23127 Eigenvalues --- 0.44957 0.44960 0.45023 Angle between quadratic step and forces= 44.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048976 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28596 0.00003 0.00000 0.00018 0.00018 2.28613 R2 2.28594 0.00003 0.00000 0.00019 0.00019 2.28614 R3 2.28601 0.00002 0.00000 0.00012 0.00012 2.28613 R4 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R5 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R6 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R7 3.15323 -0.00014 0.00000 -0.00173 -0.00173 3.15151 A1 1.98810 -0.00005 0.00000 -0.00063 -0.00063 1.98747 A2 1.98793 -0.00005 0.00000 -0.00046 -0.00046 1.98747 A3 1.82487 0.00007 0.00000 0.00070 0.00070 1.82557 A4 1.98797 -0.00005 0.00000 -0.00050 -0.00050 1.98747 A5 1.82496 0.00006 0.00000 0.00061 0.00061 1.82557 A6 1.82489 0.00006 0.00000 0.00068 0.00068 1.82557 A7 1.88260 0.00003 0.00000 0.00019 0.00019 1.88279 A8 1.88271 0.00002 0.00000 0.00008 0.00008 1.88279 A9 1.93787 -0.00002 0.00000 -0.00016 -0.00016 1.93771 A10 1.88260 0.00003 0.00000 0.00019 0.00019 1.88279 A11 1.93791 -0.00003 0.00000 -0.00019 -0.00019 1.93772 A12 1.93780 -0.00002 0.00000 -0.00008 -0.00008 1.93772 D1 -3.14089 0.00000 0.00000 -0.00071 -0.00071 3.14158 D2 -1.04650 0.00000 0.00000 -0.00071 -0.00071 -1.04721 D3 1.04785 0.00000 0.00000 -0.00066 -0.00066 1.04719 D4 -1.04637 0.00000 0.00000 -0.00084 -0.00084 -1.04721 D5 1.04802 0.00000 0.00000 -0.00084 -0.00084 1.04719 D6 -3.14082 0.00000 0.00000 -0.00078 -0.00078 3.14158 D7 1.04800 0.00000 0.00000 -0.00082 -0.00082 1.04719 D8 -3.14079 0.00000 0.00000 -0.00082 -0.00082 3.14158 D9 -1.04645 0.00000 0.00000 -0.00076 -0.00076 -1.04721 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.433960D-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) 113.91 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.9001 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5576 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9024 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5624 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5586 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8652 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8711 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.032 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8652 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0278 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0403 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9598 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0372 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9527 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0472 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0441 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0462 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0461 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-279|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OC410|18-Jan-2013|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |NH3BH3 frequency||0,1|H,1.241288,-0.972676,-0.651762|H,1.241385,1.050 799,-0.516397|H,1.241354,-0.078182,1.168214|H,-1.09688,0.790107,0.5286 03|H,-1.096945,0.062726,-0.948525|H,-1.096808,-0.852859,0.419935|B,0.9 37245,0.000009,-0.000027|N,-0.731374,0.000006,0.000009||Version=EM64W- G09RevC.01|State=1-A|HF=-83.2246889|RMSD=5.172e-010|RMSF=6.410e-005|Ze roPoint=0.0700669|Thermal=0.0739135|Dipole=-2.1882682,0.0000111,-0.000 0116|DipoleDeriv=-0.1964592,-0.0116903,-0.007832,0.0730273,-0.3118784, -0.1389163,0.0489614,-0.1389194,-0.1976427,-0.196451,0.0126116,-0.0061 833,-0.0789192,-0.3465057,0.1189094,0.0387743,0.1188896,-0.1629724,-0. 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 16:20:37 2013.