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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 19-Nov-2012 ****************************************** %chk=C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3BH3\Dongwhi Kim_NH3BH3_Opt+Freq.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3-BH3 Opt+Freq ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.78937 0.48357 0. H -3.78959 -1.0837 -0.90492 H -3.78965 -1.08374 0.90486 H -1.49851 -1.60604 0.00006 H -1.49898 -0.03882 -0.90498 H -1.49897 -0.03873 0.90492 N -3.39426 -0.56136 0. B -1.89401 -0.56136 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 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 -3.789370 0.483573 0.000000 2 1 0 -3.789592 -1.083700 -0.904922 3 1 0 -3.789651 -1.083745 0.904863 4 1 0 -1.498506 -1.606037 0.000060 5 1 0 -1.498984 -0.038816 -0.904978 6 1 0 -1.498966 -0.038734 0.904921 7 7 0 -3.394256 -0.561358 0.000000 8 5 0 -1.894006 -0.561358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 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 41.7274192595 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) = -83.1836785630 A.U. after 11 cycles Convg = 0.4696D-08 -V/T = 2.0093 ********************************************************************** 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 -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken atomic charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 N -0.531958 8 B -0.057402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371414 8 B -0.371414 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667659568D+02 KE= 8.241613972408D+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 0.015259930 -0.058053576 0.000000995 2 1 0.015273188 0.029016384 0.050273654 3 1 0.015277820 0.029019709 -0.050268042 4 1 0.011233771 -0.052362160 0.000001425 5 1 0.011209393 0.026143028 -0.045274622 6 1 0.011209823 0.026148620 0.045273264 7 7 -0.096499609 -0.000001844 -0.000008364 8 5 0.017035683 0.000089840 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499609 RMS 0.034759019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059698366 RMS 0.028229876 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 --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00978502D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059276 RMS(Int)= 0.00109910 Iteration 2 RMS(Cart)= 0.00154991 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86590 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02125 0.02103 1.95334 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A5 1.93251 0.00631 0.00000 0.02124 0.02102 1.95353 A6 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A8 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A9 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90500 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A11 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A12 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000015 NO RMS Force 0.028230 0.000010 NO Maximum Displacement 0.124440 0.000060 NO RMS Displacement 0.060112 0.000040 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.810429 0.417723 -0.000001 2 1 0 -3.810577 -1.050802 -0.847905 3 1 0 -3.810620 -1.050842 0.847849 4 1 0 -1.480037 -1.668272 0.000061 5 1 0 -1.480393 -0.007703 -0.958818 6 1 0 -1.480384 -0.007614 0.958763 7 7 0 -3.416455 -0.561353 -0.000004 8 5 0 -1.864436 -0.561308 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695732 0.000000 3 H 1.695739 1.695753 0.000000 4 H 3.127635 2.555725 2.555697 0.000000 5 H 2.555266 2.555408 3.127641 1.917534 0.000000 6 H 2.555240 3.127633 2.555509 1.917522 1.917581 7 N 1.055370 1.055380 1.055377 2.230467 2.230288 8 B 2.178392 2.178534 2.178560 1.171807 1.171879 6 7 8 6 H 0.000000 7 N 2.230299 0.000000 8 B 1.171879 1.552019 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 -1.082073 0.112590 0.972571 2 1 0 -1.082275 0.785978 -0.583724 3 1 0 -1.082310 -0.898529 -0.388741 4 1 0 1.248248 -0.127372 -1.099655 5 1 0 1.247943 1.016121 0.439618 6 1 0 1.247963 -0.888726 0.660240 7 7 0 -0.688132 -0.000006 -0.000022 8 5 0 0.863886 -0.000004 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5285784 19.1468688 19.1467378 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 41.3771061605 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) = -83.2156710205 A.U. after 10 cycles Convg = 0.8251D-08 -V/T = 2.0098 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 0.008837957 -0.024585346 0.000000431 2 1 0.008846519 0.012289493 0.021294018 3 1 0.008848220 0.012290756 -0.021290801 4 1 0.000949760 -0.020453037 0.000000058 5 1 0.000947941 0.010209174 -0.017683727 6 1 0.000947379 0.010211278 0.017682800 7 7 -0.054464180 -0.000003807 -0.000004840 8 5 0.025086403 0.000041490 0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.054464180 RMS 0.016954010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027931484 RMS 0.012298514 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86671303D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70800. Iteration 1 RMS(Cart)= 0.04357008 RMS(Int)= 0.00174851 Iteration 2 RMS(Cart)= 0.00177381 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08263 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01245 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06073 2.27526 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.86590 -0.00097 -0.01585 0.02012 0.00412 1.87002 A2 1.86591 -0.00097 -0.01586 0.02012 0.00411 1.87003 A3 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A4 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A5 1.95353 0.00089 0.01488 -0.01854 -0.00382 1.94971 A6 1.95357 0.00089 0.01487 -0.01855 -0.00384 1.94973 A7 1.91644 0.00643 0.01986 0.03065 0.04854 1.96499 A8 1.91643 0.00643 0.01986 0.03066 0.04856 1.96498 A9 1.90500 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A10 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A11 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A12 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04713 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D5 1.04713 0.00000 -0.00001 0.00000 -0.00001 1.04712 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.012299 0.000010 NO Maximum Displacement 0.093470 0.000060 NO RMS Displacement 0.043704 0.000040 NO Predicted change in Energy=-8.223293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.806594 0.375069 -0.000006 2 1 0 -3.806620 -1.029511 -0.810966 3 1 0 -3.806649 -1.029539 0.810920 4 1 0 -1.491108 -1.717734 0.000055 5 1 0 -1.491284 0.017021 -1.001623 6 1 0 -1.491286 0.017111 1.001573 7 7 0 -3.433824 -0.561339 -0.000009 8 5 0 -1.825967 -0.561250 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621882 0.000000 3 H 1.621890 1.621886 0.000000 4 H 3.121106 2.548137 2.548106 0.000000 5 H 2.547959 2.548011 3.121140 2.003182 0.000000 6 H 2.547929 3.121135 2.548083 2.003179 2.003196 7 N 1.007878 1.007876 1.007877 2.260840 2.260795 8 B 2.190794 2.190873 2.190887 1.203987 1.204019 6 7 8 6 H 0.000000 7 N 2.260802 0.000000 8 B 1.204018 1.607858 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 -1.080977 0.212011 0.912104 2 1 0 -1.081089 0.683896 -0.639613 3 1 0 -1.081106 -0.895878 -0.272424 4 1 0 1.234390 -0.261902 -1.126470 5 1 0 1.234305 1.106536 0.336442 6 1 0 1.234317 -0.844619 0.790080 7 7 0 -0.708261 -0.000004 -0.000008 8 5 0 0.899597 -0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832295 18.4343468 18.4343153 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 41.2022562462 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) = -83.2234685700 A.U. after 10 cycles Convg = 0.4797D-08 -V/T = 2.0090 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 -0.002679858 0.009979981 0.000000460 2 1 -0.002676966 -0.004992247 -0.008646038 3 1 -0.002676919 -0.004990880 0.008645652 4 1 -0.000301825 -0.003466897 0.000000059 5 1 -0.000302496 0.001726909 -0.002992131 6 1 -0.000302968 0.001727497 0.002992216 7 7 -0.005360841 0.000003293 -0.000000395 8 5 0.014301873 0.000012345 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301873 RMS 0.004957718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013394584 RMS 0.004424595 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64596256D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01457992 RMS(Int)= 0.00014334 Iteration 2 RMS(Cart)= 0.00018090 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00145 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00145 0.01903 0.02048 1.92509 R3 1.90461 0.01026 0.00145 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01831 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27526 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A2 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87587 A3 1.94960 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A4 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87588 A5 1.94971 -0.00106 0.00006 -0.00551 -0.00547 1.94425 A6 1.94973 -0.00106 0.00006 -0.00552 -0.00547 1.94426 A7 1.96499 0.00141 -0.00079 0.01327 0.01237 1.97735 A8 1.96498 0.00141 -0.00079 0.01328 0.01237 1.97735 A9 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A10 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A11 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A12 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 1.04713 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000015 NO RMS Force 0.004425 0.000010 NO Maximum Displacement 0.034674 0.000060 NO RMS Displacement 0.014520 0.000040 NO Predicted change in Energy=-8.280461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.813958 0.387171 -0.000009 2 1 0 -3.813929 -1.035579 -0.821451 3 1 0 -3.813952 -1.035592 0.821410 4 1 0 -1.487110 -1.731822 0.000050 5 1 0 -1.487223 0.024064 -1.013806 6 1 0 -1.487234 0.024147 1.013761 7 7 0 -3.442306 -0.561329 -0.000011 8 5 0 -1.807618 -0.561232 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147118 2.563924 2.563896 0.000000 5 H 2.563850 2.563865 3.147151 2.027570 0.000000 6 H 2.563818 3.147147 2.563916 2.027569 2.027568 7 N 1.018714 1.018715 1.018715 2.278781 2.278774 8 B 2.219205 2.219250 2.219258 1.213674 1.213684 6 7 8 6 H 0.000000 7 N 2.278777 0.000000 8 B 1.213683 1.634688 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 -1.089587 0.254780 0.913661 2 1 0 -1.089651 0.663862 -0.677451 3 1 0 -1.089662 -0.918624 -0.236168 4 1 0 1.237132 -0.314490 -1.127580 5 1 0 1.237118 1.133761 0.291437 6 1 0 1.237122 -0.819268 0.836150 7 7 0 -0.717993 -0.000001 -0.000003 8 5 0 0.916695 -0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6348500 17.9776791 17.9776784 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 40.7243208994 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) = -83.2244526572 A.U. after 9 cycles Convg = 0.8860D-08 -V/T = 2.0102 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 0.000241690 0.000468107 0.000000046 2 1 0.000244739 -0.000234223 -0.000404834 3 1 0.000244860 -0.000234217 0.000405649 4 1 -0.000719530 0.001128977 -0.000000326 5 1 -0.000720879 -0.000566406 0.000980420 6 1 -0.000720893 -0.000566641 -0.000980096 7 7 -0.007326776 0.000001997 -0.000001064 8 5 0.008756790 0.000002405 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756790 RMS 0.002385669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006595487 RMS 0.001350551 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45689 RFO step: Lambda=-2.01253689D-04 EMin= 8.94965546D-03 Quartic linear search produced a step of 0.27214. Iteration 1 RMS(Cart)= 0.00673239 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.87587 0.00038 0.00159 0.00234 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00234 0.00392 1.87980 A3 1.94418 -0.00035 -0.00147 -0.00216 -0.00365 1.94053 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94425 -0.00036 -0.00149 -0.00220 -0.00370 1.94054 A6 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94055 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98467 A8 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A9 1.83799 -0.00054 -0.00397 -0.00488 -0.00894 1.82905 A10 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A11 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D4 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006595 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024630 0.000060 NO RMS Displacement 0.006712 0.000040 NO Predicted change in Energy=-1.405801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.818420 0.388634 -0.000019 2 1 0 -3.818343 -1.036322 -0.822710 3 1 0 -3.818360 -1.036314 0.822681 4 1 0 -1.484410 -1.735189 0.000040 5 1 0 -1.484501 0.025746 -1.016709 6 1 0 -1.484517 0.025815 1.016674 7 7 0 -3.450196 -0.561317 -0.000013 8 5 0 -1.794584 -0.561226 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645394 0.000000 3 H 1.645392 1.645391 0.000000 4 H 3.155665 2.571493 2.571475 0.000000 5 H 2.571482 2.571467 3.155665 2.033389 0.000000 6 H 2.571460 3.155664 2.571493 2.033391 2.033382 7 N 1.018821 1.018819 1.018820 2.289604 2.289599 8 B 2.235653 2.235659 2.235661 1.214247 1.214242 6 7 8 6 H 0.000000 7 N 2.289600 0.000000 8 B 1.214242 1.655611 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 -1.094321 0.936681 -0.158343 2 1 0 -1.094329 -0.605467 -0.732015 3 1 0 -1.094332 -0.331207 0.890358 4 1 0 1.239573 -1.157551 0.195716 5 1 0 1.239569 0.409280 -1.100321 6 1 0 1.239570 0.748270 0.904605 7 7 0 -0.726149 -0.000001 0.000000 8 5 0 0.929462 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2909396 17.6701718 17.6701570 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 40.5188965247 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) = -83.2246393570 A.U. after 11 cycles Convg = 0.8885D-08 -V/T = 2.0105 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 0.000201588 0.000004256 -0.000000312 2 1 0.000201280 -0.000002457 -0.000004502 3 1 0.000201718 -0.000002439 0.000003987 4 1 -0.000478139 0.001714681 0.000000116 5 1 -0.000477283 -0.000856472 0.001483404 6 1 -0.000477328 -0.000856635 -0.001483101 7 7 -0.002834623 0.000000918 0.000000926 8 5 0.003662788 -0.000001852 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662788 RMS 0.001137703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002230037 RMS 0.000723849 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2537D+00 1.3596D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35047 0.47053 RFO step: Lambda=-3.46794290D-05 EMin= 8.94965503D-03 Quartic linear search produced a step of 0.47936. Iteration 1 RMS(Cart)= 0.00361055 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R3 1.92529 -0.00007 0.00010 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00546 -0.00494 2.28966 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R7 3.12865 0.00223 0.01895 0.00223 0.02119 3.14984 A1 1.87980 0.00018 0.00188 0.00054 0.00241 1.88222 A2 1.87980 0.00018 0.00188 0.00054 0.00242 1.88221 A3 1.94053 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A4 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A5 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93826 A6 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A7 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A8 1.98468 0.00003 0.00351 -0.00069 0.00278 1.98745 A9 1.82905 -0.00003 -0.00428 0.00085 -0.00346 1.82559 A10 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A11 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A12 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D4 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D5 1.04717 0.00000 0.00001 0.00000 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14158 D7 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.002230 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012407 0.000060 NO RMS Displacement 0.003610 0.000040 NO Predicted change in Energy=-3.616983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.820921 0.389493 -0.000028 2 1 0 -3.820829 -1.036761 -0.823450 3 1 0 -3.820840 -1.036739 0.823430 4 1 0 -1.482572 -1.733724 0.000034 5 1 0 -1.482645 0.025019 -1.015436 6 1 0 -1.482665 0.025074 1.015409 7 7 0 -3.454842 -0.561312 -0.000013 8 5 0 -1.788019 -0.561222 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646883 0.000000 3 H 1.646882 1.646880 0.000000 4 H 3.158469 2.575137 2.575125 0.000000 5 H 2.575156 2.575138 3.158467 2.030851 0.000000 6 H 2.575142 3.158466 2.575144 2.030851 2.030845 7 N 1.018844 1.018845 1.018845 2.294428 2.294434 8 B 2.244226 2.244220 2.244218 1.211634 1.211628 6 7 8 6 H 0.000000 7 N 2.294431 0.000000 8 B 1.211628 1.666823 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 -1.096733 0.948312 -0.069103 2 1 0 -1.096724 -0.534005 -0.786711 3 1 0 -1.096723 -0.414314 0.855814 4 1 0 1.241502 -1.169415 0.085231 5 1 0 1.241515 0.510891 -1.055351 6 1 0 1.241511 0.658515 0.970122 7 7 0 -0.730705 0.000001 0.000000 8 5 0 0.936118 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3489544 17.5127456 17.5127329 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 40.4316207382 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) 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) = -83.2246844582 A.U. after 8 cycles Convg = 0.4491D-08 -V/T = 2.0105 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 0.000139615 -0.000247853 -0.000000055 2 1 0.000139538 0.000124452 0.000214892 3 1 0.000139196 0.000124388 -0.000214708 4 1 -0.000177010 0.000776457 -0.000000039 5 1 -0.000176630 -0.000386892 0.000670164 6 1 -0.000176371 -0.000387245 -0.000670238 7 7 -0.000524714 -0.000000601 -0.000000160 8 5 0.000636376 -0.000002706 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776457 RMS 0.000342650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000796069 RMS 0.000277522 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2537D+00 7.4349D-02 Trust test= 1.25D+00 RLast= 2.48D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18848 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05015320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22239 -0.22239 Iteration 1 RMS(Cart)= 0.00100531 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00045 1.92488 R3 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R4 2.28966 -0.00080 -0.00110 -0.00191 -0.00301 2.28665 R5 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R6 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R7 3.14984 0.00011 0.00471 -0.00236 0.00235 3.15219 A1 1.88222 0.00004 0.00054 -0.00009 0.00045 1.88266 A2 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A3 1.93827 -0.00004 -0.00050 0.00008 -0.00043 1.93784 A4 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A5 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A6 1.93826 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A7 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A8 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A9 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82555 A10 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A11 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A12 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14158 0.00000 0.00001 0.00000 0.00000 3.14159 D7 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000278 0.000010 NO Maximum Displacement 0.002888 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.941409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.821068 0.389424 -0.000033 2 1 0 -3.820977 -1.036729 -0.823390 3 1 0 -3.820992 -1.036700 0.823374 4 1 0 -1.482408 -1.732196 0.000031 5 1 0 -1.482487 0.024258 -1.014114 6 1 0 -1.482502 0.024307 1.014090 7 7 0 -3.455483 -0.561313 -0.000013 8 5 0 -1.787414 -0.561224 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157627 2.574995 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -1.096802 0.950269 0.030473 2 1 0 -1.096793 -0.448747 -0.838195 3 1 0 -1.096795 -0.501527 0.807722 4 1 0 1.241746 -1.170386 -0.037524 5 1 0 1.241752 0.617687 -0.994819 6 1 0 1.241753 0.552694 1.032343 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684697 17.4992488 17.4992452 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 40.4349510832 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) 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) = -83.2246889331 A.U. after 8 cycles Convg = 0.2704D-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 0.000052362 -0.000098167 -0.000000148 2 1 0.000051727 0.000049623 0.000085532 3 1 0.000052050 0.000049381 -0.000085544 4 1 -0.000040534 0.000116316 0.000000018 5 1 -0.000039943 -0.000057650 0.000099572 6 1 -0.000039915 -0.000057499 -0.000099350 7 7 -0.000056631 -0.000000603 0.000000081 8 5 0.000020884 -0.000001401 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116316 RMS 0.000059763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122870 RMS 0.000057630 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.47D-06 DEPred=-3.94D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2537D+00 1.7584D-02 Trust test= 1.14D+00 RLast= 5.86D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08055 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19844 0.23558 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.72135824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26783 -0.32390 0.05607 Iteration 1 RMS(Cart)= 0.00029646 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92488 -0.00011 -0.00012 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R3 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R4 2.28665 -0.00012 -0.00053 0.00001 -0.00052 2.28613 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R7 3.15219 -0.00010 -0.00056 -0.00001 -0.00057 3.15162 A1 1.88266 0.00001 -0.00002 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00002 0.00011 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00009 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A9 1.82555 -0.00001 0.00019 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000515 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.636619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.820796 0.389329 -0.000033 2 1 0 -3.820711 -1.036681 -0.823307 3 1 0 -3.820723 -1.036654 0.823291 4 1 0 -1.482669 -1.731940 0.000032 5 1 0 -1.482749 0.024131 -1.013896 6 1 0 -1.482765 0.024181 1.013871 7 7 0 -3.455343 -0.561315 -0.000013 8 5 0 -1.787576 -0.561225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646600 1.646598 0.000000 4 H 3.156996 2.574435 2.574426 0.000000 5 H 2.574442 2.574435 3.156999 2.027766 0.000000 6 H 2.574436 3.157000 2.574440 2.027765 2.027767 7 N 1.018470 1.018469 1.018469 2.293862 2.293868 8 B 2.244446 2.244445 2.244443 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293868 0.000000 8 B 1.209771 1.667767 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 -1.096539 0.620081 0.720599 2 1 0 -1.096539 0.314016 -0.897304 3 1 0 -1.096537 -0.934097 0.176706 4 1 0 1.241472 -0.763630 -0.887402 5 1 0 1.241480 1.150326 -0.217623 6 1 0 1.241480 -0.386699 1.105022 7 7 0 -0.731138 0.000000 0.000001 8 5 0 0.936629 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935010 17.5059947 17.5059930 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 40.4421920317 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) 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) = -83.2246890426 A.U. after 9 cycles Convg = 0.7659D-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 0.000003442 0.000002736 0.000000190 2 1 0.000003603 -0.000001475 -0.000002514 3 1 0.000003515 -0.000001482 0.000002932 4 1 0.000002314 0.000001424 0.000000073 5 1 0.000001831 -0.000000725 0.000001267 6 1 0.000001941 -0.000000932 -0.000001705 7 7 0.000000306 0.000000314 -0.000000545 8 5 -0.000016953 0.000000139 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016953 RMS 0.000003939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010866 RMS 0.000003174 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.09D-07 DEPred=-1.64D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 1.16D-03 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08152 0.15658 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19212 0.23524 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96330 0.05767 -0.02877 0.00780 Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 -0.00001 0.00000 0.00000 2.28613 R5 2.28613 0.00000 -0.00001 0.00000 0.00000 2.28613 R6 2.28614 0.00000 -0.00001 0.00000 -0.00001 2.28613 R7 3.15162 -0.00001 -0.00010 -0.00001 -0.00010 3.15152 A1 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A2 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A3 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 A4 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A5 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A6 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A7 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A8 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98747 A9 1.82553 0.00000 0.00003 0.00001 0.00004 1.82556 A10 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A11 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A12 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.135776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.820774 0.389337 -0.000032 2 1 0 -3.820689 -1.036683 -0.823315 3 1 0 -3.820701 -1.036657 0.823297 4 1 0 -1.482675 -1.731928 0.000033 5 1 0 -1.482758 0.024124 -1.013885 6 1 0 -1.482773 0.024175 1.013859 7 7 0 -3.455336 -0.561314 -0.000014 8 5 0 -1.787625 -0.561225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156972 2.574408 2.574399 0.000000 5 H 2.574412 2.574403 3.156972 2.027744 0.000000 6 H 2.574406 3.156973 2.574410 2.027743 2.027744 7 N 1.018471 1.018471 1.018471 2.293846 2.293848 8 B 2.244385 2.244384 2.244383 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209768 1.667712 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 -1.096510 0.508641 0.803156 2 1 0 -1.096508 0.441232 -0.842075 3 1 0 -1.096506 -0.949875 0.038919 4 1 0 1.241477 -0.626385 -0.989052 5 1 0 1.241479 1.169737 -0.047939 6 1 0 1.241480 -0.543353 1.036990 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936589 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940272 17.5068127 17.5068097 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 40.4427106073 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) 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) = -83.2246891068 A.U. after 8 cycles Convg = 0.3659D-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 0.000001926 0.000000816 -0.000000040 2 1 0.000001644 -0.000000534 -0.000000519 3 1 0.000002173 -0.000000262 0.000000371 4 1 0.000000589 -0.000000839 -0.000000213 5 1 0.000000014 0.000000364 -0.000000457 6 1 0.000000452 0.000000651 0.000000869 7 7 -0.000004431 -0.000000153 0.000000467 8 5 -0.000002367 -0.000000043 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004431 RMS 0.000001309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002079 RMS 0.000000976 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -6.42D-08 DEPred=-1.14D-09 R= 5.66D+01 Trust test= 5.66D+01 RLast= 1.37D-04 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05874 0.06990 0.06999 Eigenvalues --- 0.08840 0.12616 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.18708 0.24187 0.31854 0.31855 Eigenvalues --- 0.31859 0.31930 0.45300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.57068 -0.53100 -0.05695 0.02237 -0.00510 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R7 3.15152 0.00000 -0.00001 0.00000 -0.00001 3.15150 A1 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A2 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A3 1.93774 0.00000 -0.00002 0.00000 -0.00002 1.93772 A4 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82556 0.00000 0.00000 0.00000 0.00001 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-9.696945D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8748 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8748 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0241 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8748 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.024 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0239 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9994 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0006 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9995 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0005 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9995 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9994 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9994 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.820774 0.389337 -0.000032 2 1 0 -3.820689 -1.036683 -0.823315 3 1 0 -3.820701 -1.036657 0.823297 4 1 0 -1.482675 -1.731928 0.000033 5 1 0 -1.482758 0.024124 -1.013885 6 1 0 -1.482773 0.024175 1.013859 7 7 0 -3.455336 -0.561314 -0.000014 8 5 0 -1.787625 -0.561225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156972 2.574408 2.574399 0.000000 5 H 2.574412 2.574403 3.156972 2.027744 0.000000 6 H 2.574406 3.156973 2.574410 2.027743 2.027744 7 N 1.018471 1.018471 1.018471 2.293846 2.293848 8 B 2.244385 2.244384 2.244383 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209768 1.667712 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 -1.096510 0.508641 0.803156 2 1 0 -1.096508 0.441232 -0.842075 3 1 0 -1.096506 -0.949875 0.038919 4 1 0 1.241477 -0.626385 -0.989052 5 1 0 1.241479 1.169737 -0.047939 6 1 0 1.241480 -0.543353 1.036990 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936589 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940272 17.5068127 17.5068097 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582081 Mulliken atomic charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035463 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5736 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= -1.5795 ZZZ= -0.1950 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.5795 YYZ= 0.1950 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6761 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7778 YYYZ= 0.0000 ZZZX= 0.0960 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.0960 ZZXY= -0.7778 N-N= 4.044271060727D+01 E-N=-2.729731580576D+02 KE= 8.236808943203D+01 1|1|UNPC-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DK2710|19-Nov-2012|0|| # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||NH3-BH3 Opt+Freq||0,1|H,-3.820774133,0.389336767,-0.0000317043| H,-3.8206892718,-1.0366832926,-0.8233145285|H,-3.8207008711,-1.0366574 716,0.8232969316|H,-1.4826745665,-1.7319276942,0.0000328502|H,-1.48275 77997,0.0241239195,-1.0138846795|H,-1.4827731812,0.0241748077,1.013859 2996|N,-3.4553361773,-0.5613143038,-0.0000139336|B,-1.7876245994,-0.56 1225252,-0.0000002354||Version=EM64W-G09RevC.01|State=1-A|HF=-83.22468 91|RMSD=3.659e-009|RMSF=1.309e-006|Dipole=-2.1893029,-0.0001171,-0.000 017|Quadrupole=-0.2650938,0.1325459,0.1325479,-0.0000212,-0.000001,-0. 0000007|PG=C01 [X(B1H6N1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:28:01 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3BH3\DongwhiKim_NH3BH3_Opt+Freq.chk ---------------- NH3-BH3 Opt+Freq ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.820774133,0.389336767,-0.0000317043 H,0,-3.8206892718,-1.0366832926,-0.8233145285 H,0,-3.8207008711,-1.0366574716,0.8232969316 H,0,-1.4826745665,-1.7319276942,0.0000328502 H,0,-1.4827577997,0.0241239195,-1.0138846795 H,0,-1.4827731812,0.0241748077,1.0138592996 N,0,-3.4553361773,-0.5613143038,-0.0000139336 B,0,-1.7876245994,-0.561225252,-0.0000002354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8748 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8748 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0241 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8748 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.024 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0239 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.874 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8739 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5972 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.874 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5973 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5973 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 179.9994 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0006 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9995 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0005 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 59.9995 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.9994 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0005 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 -3.820774 0.389337 -0.000032 2 1 0 -3.820689 -1.036683 -0.823315 3 1 0 -3.820701 -1.036657 0.823297 4 1 0 -1.482675 -1.731928 0.000033 5 1 0 -1.482758 0.024124 -1.013885 6 1 0 -1.482773 0.024175 1.013859 7 7 0 -3.455336 -0.561314 -0.000014 8 5 0 -1.787625 -0.561225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156972 2.574408 2.574399 0.000000 5 H 2.574412 2.574403 3.156972 2.027744 0.000000 6 H 2.574406 3.156973 2.574410 2.027743 2.027744 7 N 1.018471 1.018471 1.018471 2.293846 2.293848 8 B 2.244385 2.244384 2.244383 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209768 1.667712 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 -1.096510 0.508641 0.803156 2 1 0 -1.096508 0.441232 -0.842075 3 1 0 -1.096506 -0.949875 0.038919 4 1 0 1.241477 -0.626385 -0.989052 5 1 0 1.241479 1.169737 -0.047939 6 1 0 1.241480 -0.543353 1.036990 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936589 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940272 17.5068127 17.5068097 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 40.4427106073 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: C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3BH3\DongwhiKim_NH3BH3_Opt+Freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (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) = -83.2246891068 A.U. after 1 cycles Convg = 0.4588D-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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.65D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.94D-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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582081 Mulliken atomic charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035463 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180649 2 H 0.180649 3 H 0.180650 4 H -0.235332 5 H -0.235327 6 H -0.235328 7 N -0.363334 8 B 0.527374 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 N 0.178614 8 B -0.178614 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5736 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= -1.5795 ZZZ= -0.1950 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.5795 YYZ= 0.1950 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6761 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7778 YYYZ= 0.0000 ZZZX= 0.0960 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.0960 ZZXY= -0.7778 N-N= 4.044271060727D+01 E-N=-2.729731581501D+02 KE= 8.236808947907D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 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 --- -4.0188 -0.0003 -0.0001 0.0015 1.2321 3.9060 Low frequencies --- 263.3726 632.9622 638.4319 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 -- 263.3726 632.9622 638.4319 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0113 3.5495 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.38 -0.24 0.36 0.00 0.00 -0.47 -0.18 -0.05 2 1 0.00 -0.40 -0.21 0.36 0.00 0.00 -0.07 -0.20 -0.08 3 1 0.00 0.02 0.45 0.36 0.00 0.00 0.54 -0.16 -0.08 4 1 0.00 0.31 -0.19 -0.29 0.02 0.03 -0.37 -0.12 -0.02 5 1 0.00 0.01 0.36 -0.29 -0.03 0.00 0.42 -0.10 -0.06 6 1 0.00 -0.32 -0.17 -0.29 0.02 -0.03 -0.05 -0.14 -0.06 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.04 0.02 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.03 0.01 4 5 6 A A A Frequencies -- 638.5091 1069.1575 1069.1800 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5467 40.5056 40.5108 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.09 -0.18 -0.40 -0.08 -0.02 0.20 -0.08 0.09 2 1 0.58 0.06 -0.16 0.03 -0.11 -0.06 -0.45 -0.04 0.06 3 1 -0.23 0.06 -0.20 0.37 -0.06 -0.07 0.25 -0.03 0.11 4 1 -0.27 0.07 -0.12 0.56 0.08 -0.01 -0.28 0.12 -0.10 5 1 -0.18 0.04 -0.14 -0.53 0.04 0.09 -0.35 0.02 -0.14 6 1 0.45 0.03 -0.10 -0.04 0.15 0.08 0.63 0.03 -0.03 7 7 0.00 -0.02 0.04 0.00 0.09 0.05 0.00 0.05 -0.09 8 5 0.00 -0.01 0.03 0.00 -0.12 -0.07 0.00 -0.07 0.12 7 8 9 A A A Frequencies -- 1196.1872 1203.5302 1203.5678 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9606 3.4692 3.4683 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 3 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 4 1 0.55 0.09 0.15 0.08 0.63 -0.35 -0.27 0.11 -0.22 5 1 0.55 -0.17 0.01 0.19 -0.11 -0.54 0.21 -0.08 0.52 6 1 0.55 0.08 -0.15 -0.27 0.09 0.20 0.07 0.66 0.31 7 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 0.05 0.00 -0.05 -0.05 10 11 12 A A A Frequencies -- 1328.8358 1676.0419 1676.0500 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6218 27.5655 27.5642 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.11 0.18 -0.29 -0.08 -0.13 0.00 0.63 -0.40 2 1 0.53 0.10 -0.19 0.14 0.61 0.23 -0.25 0.27 0.29 3 1 0.53 -0.21 0.01 0.14 -0.05 0.65 0.25 -0.14 -0.37 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 7 7 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 0.03 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9823 2532.0829 2532.0880 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2015 231.2467 231.2409 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.15 -0.30 -0.47 0.16 -0.33 -0.50 -0.14 0.26 0.43 5 1 0.15 0.56 -0.02 0.04 0.13 0.01 0.21 0.77 -0.03 6 1 0.15 -0.26 0.49 -0.20 0.35 -0.65 -0.07 0.11 -0.24 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 -0.01 0.10 0.00 -0.10 -0.01 16 17 18 A A A Frequencies -- 3464.0996 3581.1333 3581.1427 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9521 27.9536 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.29 -0.46 -0.19 0.27 0.45 -0.21 0.31 0.46 2 1 0.18 -0.25 0.49 -0.08 0.09 -0.20 0.27 -0.34 0.65 3 1 0.18 0.55 -0.02 0.28 0.74 -0.03 -0.07 -0.18 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 -0.04 0.00 0.00 0.00 -0.08 -0.02 0.00 0.02 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55630 103.08794 103.08795 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49403 17.50681 17.50681 Zero-point vibrational energy 183975.8 (Joules/Mol) 43.97128 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.93 910.69 918.56 918.67 1538.28 (Kelvin) 1538.31 1721.04 1731.61 1731.66 1911.90 2411.45 2411.46 3556.63 3643.10 3643.11 4984.06 5152.45 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378889D-21 -21.421488 -49.324800 Total V=0 0.645122D+11 10.809642 24.890121 Vib (Bot) 0.963014D-32 -32.016368 -73.720411 Vib (Bot) 1 0.736249D+00 -0.132975 -0.306187 Vib (V=0) 0.163969D+01 0.214763 0.494510 Vib (V=0) 1 0.138998D+01 0.143008 0.329289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001928 0.000000813 -0.000000040 2 1 0.000001646 -0.000000533 -0.000000516 3 1 0.000002175 -0.000000260 0.000000369 4 1 0.000000590 -0.000000842 -0.000000213 5 1 0.000000015 0.000000366 -0.000000460 6 1 0.000000453 0.000000652 0.000000872 7 7 -0.000004431 -0.000000153 0.000000467 8 5 -0.000002375 -0.000000043 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004431 RMS 0.000001309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002079 RMS 0.000000977 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08083 0.09029 0.09030 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 55.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R7 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15151 A1 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A2 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A3 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93771 A4 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A5 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A6 1.93773 0.00000 0.00000 -0.00002 -0.00002 1.93771 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D3 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D4 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04718 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 1.04719 0.00000 0.00000 0.00003 0.00003 1.04721 D8 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D9 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04718 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.254689D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8748 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8748 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0241 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8748 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.024 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0239 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0006 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0006 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9995 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0005 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9995 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0004 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9994 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0006 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DK2710|19-Nov-2012|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||NH3-BH3 Opt+Freq||0,1|H,-3.820774133,0.389336767,-0.0000317043|H,-3. 8206892718,-1.0366832926,-0.8233145285|H,-3.8207008711,-1.0366574716,0 .8232969316|H,-1.4826745665,-1.7319276942,0.0000328502|H,-1.4827577997 ,0.0241239195,-1.0138846795|H,-1.4827731812,0.0241748077,1.0138592996| N,-3.4553361773,-0.5613143038,-0.0000139336|B,-1.7876245994,-0.5612252 52,-0.0000002354||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246891|RM SD=4.588e-010|RMSF=1.309e-006|ZeroPoint=0.0700727|Thermal=0.0739171|Di pole=-2.189303,-0.0001171,-0.000017|DipoleDeriv=0.1661434,0.0605152,-0 .0000042,0.0372521,0.1719695,0.0000011,-0.000002,0.0000014,0.2038336,0 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:29:25 2012.