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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Inorganic\NH3BH3\NH3B H3_6-31GDP_OPT2.chk ---------------------------------------------------------------- # opt 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 6-31g(d,p) OPT2 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24469 -0.93152 -0.72566 H -1.2447 -0.16268 1.16955 H -1.2447 1.0942 -0.44389 H 1.10184 0.75838 0.59077 H 1.10184 -0.89082 0.36139 H 1.10183 0.13243 -0.95217 B -0.93795 0. 0. N 0.73205 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.22 estimate D2E/DX2 ! ! R2 R(2,7) 1.22 estimate D2E/DX2 ! ! R3 R(3,7) 1.22 estimate D2E/DX2 ! ! R4 R(4,8) 1.03 estimate D2E/DX2 ! ! R5 R(5,8) 1.03 estimate D2E/DX2 ! ! R6 R(6,8) 1.03 estimate D2E/DX2 ! ! R7 R(7,8) 1.67 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.9018 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.9019 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5623 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9018 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5626 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5625 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8584 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8584 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0396 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8585 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0395 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0394 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9995 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0005 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9995 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0006 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9994 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9994 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9994 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9994 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0005 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 -1.244693 -0.931518 -0.725658 2 1 0 -1.244700 -0.162680 1.169546 3 1 0 -1.244697 1.094197 -0.443888 4 1 0 1.101838 0.758384 0.590774 5 1 0 1.101836 -0.890818 0.361393 6 1 0 1.101834 0.132434 -0.952168 7 5 0 -0.937946 0.000000 0.000000 8 7 0 0.732054 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.045216 0.000000 3 H 2.045218 2.045216 0.000000 4 H 3.177258 2.586421 2.586411 0.000000 5 H 2.586413 2.586412 3.177260 1.665077 0.000000 6 H 2.586405 3.177261 2.586415 1.665078 1.665079 7 B 1.220000 1.220000 1.220000 2.254967 2.254966 8 N 2.302571 2.302577 2.302574 1.030000 1.030000 6 7 8 6 H 0.000000 7 B 2.254965 0.000000 8 N 1.030000 1.670000 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.853521 -0.374167 1.440801 2 1 0 1.170315 -0.153113 1.245528 3 1 0 -0.068214 1.442831 0.926283 4 1 0 0.689024 0.283086 -1.258003 5 1 0 0.049697 -1.196195 -0.839112 6 1 0 -0.958645 0.103107 -1.099012 7 5 0 0.062445 0.229993 0.907512 8 7 0 -0.048698 -0.179359 -0.707721 --------------------------------------------------------------------- Rotational constants (GHZ): 72.0958368 17.4022091 17.4022070 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 40.1890551861 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) = -83.2242500051 A.U. after 11 cycles Convg = 0.4417D-08 -V/T = 2.0114 ********************************************************************** 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 -- -14.41636 -6.67808 -0.94277 -0.54426 -0.54426 Alpha occ. eigenvalues -- -0.50241 -0.34603 -0.26625 -0.26625 Alpha virt. eigenvalues -- 0.02492 0.10179 0.10179 0.18449 0.21832 Alpha virt. eigenvalues -- 0.21833 0.24607 0.45610 0.45610 0.47819 Alpha virt. eigenvalues -- 0.65510 0.65510 0.66853 0.77951 0.79546 Alpha virt. eigenvalues -- 0.79546 0.88378 0.95287 0.95287 0.99108 Alpha virt. eigenvalues -- 1.18537 1.18537 1.43744 1.54919 1.54920 Alpha virt. eigenvalues -- 1.65422 1.74860 1.74860 1.99802 2.08613 Alpha virt. eigenvalues -- 2.16111 2.16111 2.26317 2.26317 2.29047 Alpha virt. eigenvalues -- 2.43409 2.43409 2.43953 2.67343 2.67343 Alpha virt. eigenvalues -- 2.70777 2.88278 2.88278 3.01714 3.13590 Alpha virt. eigenvalues -- 3.20183 3.20183 3.38436 3.38436 3.64178 Alpha virt. eigenvalues -- 4.10250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.769171 -0.019957 -0.019957 0.003332 -0.001416 -0.001416 2 H -0.019957 0.769170 -0.019957 -0.001416 -0.001416 0.003332 3 H -0.019957 -0.019957 0.769170 -0.001416 0.003332 -0.001416 4 H 0.003332 -0.001416 -0.001416 0.421211 -0.021118 -0.021118 5 H -0.001416 -0.001416 0.003332 -0.021118 0.421210 -0.021117 6 H -0.001416 0.003332 -0.001416 -0.021118 -0.021117 0.421210 7 B 0.415855 0.415855 0.415855 -0.017614 -0.017614 -0.017614 8 N -0.027319 -0.027318 -0.027319 0.335254 0.335254 0.335254 7 8 1 H 0.415855 -0.027319 2 H 0.415855 -0.027318 3 H 0.415855 -0.027319 4 H -0.017614 0.335254 5 H -0.017614 0.335254 6 H -0.017614 0.335254 7 B 3.582834 0.182058 8 N 0.182058 6.488296 Mulliken atomic charges: 1 1 H -0.118293 2 H -0.118292 3 H -0.118292 4 H 0.302884 5 H 0.302885 6 H 0.302885 7 B 0.040384 8 N -0.594159 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314495 8 N 0.314495 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.7882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3717 Y= -1.3690 Z= -5.4020 Tot= 5.5852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6191 YY= -15.6498 ZZ= -16.1326 XY= -0.0090 XZ= -0.0355 YZ= -0.1308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1814 YY= 0.1507 ZZ= -0.3321 XY= -0.0090 XZ= -0.0355 YZ= -0.1308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2503 YYY= -7.3573 ZZZ= -18.2850 XYY= 0.0094 XXY= -0.5261 XXZ= -8.2424 XZZ= -0.0840 YZZ= -0.6795 YYZ= -7.2603 XYZ= -0.1402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0420 YYYY= -38.4789 ZZZZ= -102.9966 XXXY= -0.6665 XXXZ= -2.0108 YYYX= -0.7429 YYYZ= -8.0615 ZZZX= -2.4694 ZZZY= -8.5549 XXYY= -12.7833 XXZZ= -22.6860 YYZZ= -23.9805 XXYZ= -3.5386 YYXZ= -0.9921 ZZXY= 0.0226 N-N= 4.018905518610D+01 E-N=-2.724116222103D+02 KE= 8.228345986638D+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 0.001077436 0.003313347 0.002580890 2 1 0.001077523 0.000578766 -0.004159551 3 1 0.001077835 -0.003891813 0.001578612 4 1 -0.002998547 -0.007014608 -0.005464308 5 1 -0.002998419 0.008239401 -0.003342954 6 1 -0.002998218 -0.001225348 0.008807179 7 5 -0.002130686 -0.000000184 -0.000000099 8 7 0.007893077 0.000000440 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008807179 RMS 0.004017690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009375566 RMS 0.003391940 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19526 0.23261 0.23261 0.23261 Eigenvalues --- 0.42780 0.42780 0.42780 RFO step: Lambda=-8.68087628D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00987024 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30547 -0.00434 0.00000 -0.01857 -0.01857 2.28690 R2 2.30547 -0.00434 0.00000 -0.01857 -0.01857 2.28690 R3 2.30547 -0.00434 0.00000 -0.01857 -0.01857 2.28689 R4 1.94642 -0.00938 0.00000 -0.02187 -0.02187 1.92455 R5 1.94642 -0.00938 0.00000 -0.02187 -0.02187 1.92455 R6 1.94642 -0.00938 0.00000 -0.02187 -0.02187 1.92455 R7 3.15584 -0.00110 0.00000 -0.00562 -0.00562 3.15022 A1 1.98796 -0.00001 0.00000 -0.00009 -0.00009 1.98787 A2 1.98796 -0.00001 0.00000 -0.00009 -0.00009 1.98787 A3 1.82496 0.00002 0.00000 0.00012 0.00012 1.82507 A4 1.98796 -0.00001 0.00000 -0.00009 -0.00009 1.98787 A5 1.82496 0.00002 0.00000 0.00011 0.00011 1.82508 A6 1.82496 0.00002 0.00000 0.00011 0.00011 1.82507 A7 1.88248 -0.00038 0.00000 -0.00238 -0.00238 1.88010 A8 1.88248 -0.00038 0.00000 -0.00238 -0.00238 1.88010 A9 1.93801 0.00036 0.00000 0.00225 0.00225 1.94026 A10 1.88249 -0.00038 0.00000 -0.00238 -0.00238 1.88010 A11 1.93800 0.00036 0.00000 0.00225 0.00225 1.94025 A12 1.93800 0.00036 0.00000 0.00225 0.00225 1.94025 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.009376 0.000450 NO RMS Force 0.003392 0.000300 NO Maximum Displacement 0.021764 0.001800 NO RMS Displacement 0.009871 0.001200 NO Predicted change in Energy=-4.351462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.240990 -0.923988 -0.719791 2 1 0 -1.240996 -0.161363 1.160092 3 1 0 -1.240991 1.085350 -0.440302 4 1 0 1.098212 0.749211 0.583631 5 1 0 1.098212 -0.880044 0.357019 6 1 0 1.098210 0.130834 -0.940651 7 5 0 -0.936579 -0.000001 0.000000 8 7 0 0.730447 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028683 0.000000 3 H 2.028683 2.028683 0.000000 4 H 3.157589 2.575529 2.575519 0.000000 5 H 2.575522 2.575524 3.157588 1.644940 0.000000 6 H 2.575517 3.157592 2.575522 1.644939 1.644938 7 B 1.210173 1.210173 1.210173 2.245511 2.245510 8 N 2.293124 2.293129 2.293124 1.018426 1.018426 6 7 8 6 H 0.000000 7 B 2.245509 0.000000 8 N 1.018426 1.667026 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 -1.241096 -1.167264 0.096684 2 1 0 -1.241102 0.667363 0.962537 3 1 0 -1.241095 0.499900 -1.059222 4 1 0 1.098107 0.946464 -0.078401 5 1 0 1.098106 -0.405336 0.858863 6 1 0 1.098106 -0.541130 -0.780461 7 5 0 -0.936684 0.000000 0.000000 8 7 0 0.730342 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5122798 17.5112491 17.5112468 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 40.4452937148 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (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) 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. 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) = -83.2246866522 A.U. after 12 cycles Convg = 0.3322D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015493 0.000147018 0.000114580 2 1 -0.000015441 0.000025656 -0.000185019 3 1 -0.000015797 -0.000172691 0.000070102 4 1 -0.000206452 0.000193326 0.000150681 5 1 -0.000206023 -0.000227245 0.000092349 6 1 -0.000206227 0.000034077 -0.000243278 7 5 -0.000054078 0.000000029 -0.000000082 8 7 0.000719512 -0.000000168 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719512 RMS 0.000197264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269920 RMS 0.000149365 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-04 DEPred=-4.35D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 5.03D-02 DXNew= 5.0454D-01 1.5100D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05401 0.05401 0.06607 0.06607 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16084 0.19552 0.22783 0.23261 0.23261 Eigenvalues --- 0.42780 0.42780 0.43743 RFO step: Lambda=-3.37499302D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00494. Iteration 1 RMS(Cart)= 0.00077442 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28690 -0.00018 0.00009 -0.00092 -0.00083 2.28606 R2 2.28690 -0.00018 0.00009 -0.00093 -0.00083 2.28606 R3 2.28689 -0.00018 0.00009 -0.00092 -0.00083 2.28606 R4 1.92455 0.00015 0.00011 0.00016 0.00027 1.92482 R5 1.92455 0.00015 0.00011 0.00016 0.00027 1.92482 R6 1.92455 0.00015 0.00011 0.00016 0.00027 1.92482 R7 3.15022 0.00010 0.00003 0.00046 0.00049 3.15071 A1 1.98787 -0.00007 0.00000 -0.00043 -0.00043 1.98744 A2 1.98787 -0.00007 0.00000 -0.00043 -0.00043 1.98744 A3 1.82507 0.00009 0.00000 0.00054 0.00054 1.82561 A4 1.98787 -0.00007 0.00000 -0.00043 -0.00043 1.98744 A5 1.82508 0.00009 0.00000 0.00054 0.00054 1.82561 A6 1.82507 0.00009 0.00000 0.00054 0.00054 1.82561 A7 1.88010 0.00027 0.00001 0.00166 0.00167 1.88177 A8 1.88010 0.00027 0.00001 0.00166 0.00167 1.88177 A9 1.94026 -0.00025 -0.00001 -0.00156 -0.00157 1.93868 A10 1.88010 0.00027 0.00001 0.00166 0.00167 1.88177 A11 1.94025 -0.00025 -0.00001 -0.00156 -0.00157 1.93868 A12 1.94025 -0.00025 -0.00001 -0.00156 -0.00158 1.93868 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.697922D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2102 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2102 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2102 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0002 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0002 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0002 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.8966 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.8966 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 104.5689 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.8966 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 104.5691 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5689 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.7221 -DE/DX = 0.0003 ! ! A8 A(4,8,6) 107.722 -DE/DX = 0.0003 ! ! A9 A(4,8,7) 111.1685 -DE/DX = -0.0003 ! ! A10 A(5,8,6) 107.7219 -DE/DX = 0.0003 ! ! A11 A(5,8,7) 111.1684 -DE/DX = -0.0003 ! ! A12 A(6,8,7) 111.1683 -DE/DX = -0.0003 ! ! D1 D(1,7,8,4) 179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9996 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0003 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9997 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9998 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.240990 -0.923988 -0.719791 2 1 0 -1.240996 -0.161363 1.160092 3 1 0 -1.240991 1.085350 -0.440302 4 1 0 1.098212 0.749211 0.583631 5 1 0 1.098212 -0.880044 0.357019 6 1 0 1.098210 0.130834 -0.940651 7 5 0 -0.936579 -0.000001 0.000000 8 7 0 0.730447 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028683 0.000000 3 H 2.028683 2.028683 0.000000 4 H 3.157589 2.575529 2.575519 0.000000 5 H 2.575522 2.575524 3.157588 1.644940 0.000000 6 H 2.575517 3.157592 2.575522 1.644939 1.644938 7 B 1.210173 1.210173 1.210173 2.245511 2.245510 8 N 2.293124 2.293129 2.293124 1.018426 1.018426 6 7 8 6 H 0.000000 7 B 2.245509 0.000000 8 N 1.018426 1.667026 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 -1.241096 -1.167264 0.096684 2 1 0 -1.241102 0.667363 0.962537 3 1 0 -1.241095 0.499900 -1.059222 4 1 0 1.098107 0.946464 -0.078401 5 1 0 1.098106 -0.405336 0.858863 6 1 0 1.098106 -0.541130 -0.780461 7 5 0 -0.936684 0.000000 0.000000 8 7 0 0.730342 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5122798 17.5112491 17.5112468 ********************************************************************** 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 -- -14.41348 -6.67465 -0.94770 -0.54774 -0.54774 Alpha occ. eigenvalues -- -0.50419 -0.34689 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10576 0.10576 0.18589 0.22060 Alpha virt. eigenvalues -- 0.22060 0.24963 0.45498 0.45498 0.47871 Alpha virt. eigenvalues -- 0.65280 0.65280 0.66894 0.78964 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88702 0.95654 0.95654 0.99927 Alpha virt. eigenvalues -- 1.18511 1.18511 1.44182 1.54885 1.54885 Alpha virt. eigenvalues -- 1.66111 1.76033 1.76033 2.00618 2.08654 Alpha virt. eigenvalues -- 2.18217 2.18217 2.26960 2.26960 2.29428 Alpha virt. eigenvalues -- 2.44283 2.44283 2.44740 2.69102 2.69102 Alpha virt. eigenvalues -- 2.72844 2.90611 2.90611 3.04020 3.16270 Alpha virt. eigenvalues -- 3.21884 3.21884 3.40285 3.40285 3.63685 Alpha virt. eigenvalues -- 4.11340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766895 -0.020022 -0.020022 0.003414 -0.001450 -0.001450 2 H -0.020022 0.766894 -0.020023 -0.001450 -0.001450 0.003414 3 H -0.020022 -0.020023 0.766895 -0.001450 0.003414 -0.001450 4 H 0.003414 -0.001450 -0.001450 0.419468 -0.021449 -0.021449 5 H -0.001450 -0.001450 0.003414 -0.021449 0.419468 -0.021449 6 H -0.001450 0.003414 -0.001450 -0.021449 -0.021449 0.419468 7 B 0.417309 0.417309 0.417309 -0.017526 -0.017526 -0.017526 8 N -0.027575 -0.027575 -0.027576 0.338436 0.338435 0.338436 7 8 1 H 0.417309 -0.027575 2 H 0.417309 -0.027575 3 H 0.417309 -0.027576 4 H -0.017526 0.338436 5 H -0.017526 0.338435 6 H -0.017526 0.338436 7 B 3.581451 0.182919 8 N 0.182919 6.475501 Mulliken atomic charges: 1 1 H -0.117099 2 H -0.117098 3 H -0.117098 4 H 0.302005 5 H 0.302005 6 H 0.302005 7 B 0.036281 8 N -0.591001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315014 8 N 0.315014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5708 Y= 0.0000 Z= 0.0000 Tot= 5.5708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0895 YY= -15.5821 ZZ= -15.5821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3383 YY= 0.1691 ZZ= 0.1691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4276 YYY= 1.5382 ZZZ= 0.3894 XYY= 8.1049 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1049 YZZ= -1.5382 YYZ= -0.3894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6113 YYYY= -34.3078 ZZZZ= -34.3078 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7557 YYYZ= 0.0000 ZZZX= 0.1913 ZZZY= 0.0000 XXYY= -23.5147 XXZZ= -23.5147 YYZZ= -11.4359 XXYZ= 0.0000 YYXZ= -0.1913 ZZXY= -0.7557 N-N= 4.044529371479D+01 E-N=-2.729774506991D+02 KE= 8.236814888484D+01 1|1|UNPC-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DF910|25-Feb-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||NH3BH 3 6-31g(d,p) OPT2||0,1|H,-1.2409901,-0.9239883343,-0.7197908679|H,-1.2 409960403,-0.161363464,1.1600917416|H,-1.2409909546,1.0853496934,-0.44 03017999|H,1.0982120231,0.7492110704,0.5836308791|H,1.0982118555,-0.88 00444373,0.3570186492|H,1.098210125,0.1308338859,-0.9406510829|B,-0.93 65792258,-0.0000007391,0.0000002354|N,0.7304471171,0.0000005149,0.0000 002553||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246867|RMSD=3.322e- 009|RMSF=1.973e-004|Dipole=2.1917306,0.0000008,-0.0000005|Quadrupole=- 0.2515096,0.1257551,0.1257546,-0.0000007,0.0000002,0.0000021|PG=C01 [X (B1H6N1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 12:53:41 2013.