Entering Link 1 = C:\G09W\l1.exe PID= 928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ja2010\Documents\3rdyearlab\NH3BH3_OPT.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NH3BH3_OPT ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.14488 -0.15089 -0.08497 B 0.35537 -0.15089 -0.08497 H -1.49881 -0.6185 0.72501 H -1.49876 -0.61846 -0.895 H -1.49856 0.78448 -0.08497 H 0.77261 0.40104 -1.04084 H 0.77263 0.40113 0.87084 H 0.77316 -1.25445 -0.08491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 1.0 estimate D2E/DX2 ! ! R5 R(2,6) 1.18 estimate D2E/DX2 ! ! R6 R(2,7) 1.18 estimate D2E/DX2 ! ! R7 R(2,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7282 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.191 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7071 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7081 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7359 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1987 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1971 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1957 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -179.9958 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0063 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.9984 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 59.997 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 179.9866 estimate D2E/DX2 ! ! D6 D(4,1,2,8) -60.0087 estimate D2E/DX2 ! ! D7 D(5,1,2,6) -59.9975 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 59.992 estimate D2E/DX2 ! ! D9 D(5,1,2,8) 179.9967 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 7 0 -1.144878 -0.150888 -0.084969 2 5 0 0.355372 -0.150888 -0.084969 3 1 0 -1.498813 -0.618499 0.725012 4 1 0 -1.498758 -0.618456 -0.895000 5 1 0 -1.498562 0.784477 -0.084969 6 1 0 0.772609 0.401040 -1.040840 7 1 0 0.772629 0.401128 0.870842 8 1 0 0.773165 -1.254450 -0.084906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.500250 0.000000 3 H 1.000000 2.076712 0.000000 4 H 1.000000 2.076672 1.620012 0.000000 5 H 1.000000 2.076531 1.620003 1.619991 0.000000 6 H 2.212480 1.180000 3.052384 2.493943 2.493778 7 H 2.212493 1.180000 2.494063 3.052367 2.493760 8 H 2.212857 1.180000 2.494450 2.494468 3.052534 6 7 8 6 H 0.000000 7 H 1.911683 0.000000 8 H 1.911664 1.911647 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 7 0 0.677377 -0.000014 0.000036 2 5 0 -0.822873 -0.000007 0.000022 3 1 0 1.031305 -0.905981 0.232326 4 1 0 1.031255 0.654231 0.668417 5 1 0 1.031071 0.251798 -0.900792 6 1 0 -1.240102 1.069163 -0.274197 7 1 0 -1.240126 -0.771917 -0.788936 8 1 0 -1.240676 -0.297161 1.062820 --------------------------------------------------------------------- Rotational constants (GHZ): 79.8639528 20.2892892 20.2891913 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 42.6333000336 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2128641739 A.U. after 11 cycles Convg = 0.5857D-08 -V/T = 2.0061 ********************************************************************** 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 -- -14.41872 -6.64680 -0.97519 -0.56942 -0.56941 Alpha occ. eigenvalues -- -0.52994 -0.36264 -0.25368 -0.25368 Alpha virt. eigenvalues -- 0.03068 0.10344 0.10345 0.23096 0.23128 Alpha virt. eigenvalues -- 0.23130 0.27768 0.46251 0.46252 0.48768 Alpha virt. eigenvalues -- 0.66174 0.66178 0.67318 0.79951 0.79951 Alpha virt. eigenvalues -- 0.82700 0.89267 0.95135 0.95138 1.06747 Alpha virt. eigenvalues -- 1.18899 1.18902 1.46356 1.56446 1.56458 Alpha virt. eigenvalues -- 1.75723 1.87100 1.87106 2.00679 2.11087 Alpha virt. eigenvalues -- 2.19560 2.19566 2.28394 2.28397 2.35249 Alpha virt. eigenvalues -- 2.46127 2.46137 2.61362 2.73771 2.78374 Alpha virt. eigenvalues -- 2.78380 2.94719 2.94722 3.12456 3.19552 Alpha virt. eigenvalues -- 3.28843 3.28854 3.45418 3.45429 3.65250 Alpha virt. eigenvalues -- 4.16614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.305523 0.246394 0.349197 0.349199 0.349229 -0.029616 2 B 0.246394 3.649419 -0.027840 -0.027841 -0.027844 0.419787 3 H 0.349197 -0.027840 0.419761 -0.022757 -0.022755 0.005203 4 H 0.349199 -0.027841 -0.022757 0.419766 -0.022756 -0.003020 5 H 0.349229 -0.027844 -0.022755 -0.022756 0.419720 -0.003020 6 H -0.029616 0.419787 0.005203 -0.003020 -0.003020 0.758629 7 H -0.029617 0.419794 -0.003019 0.005203 -0.003021 -0.018420 8 H -0.029578 0.419815 -0.003017 -0.003017 0.005197 -0.018420 7 8 1 N -0.029617 -0.029578 2 B 0.419794 0.419815 3 H -0.003019 -0.003017 4 H 0.005203 -0.003017 5 H -0.003021 0.005197 6 H -0.018420 -0.018420 7 H 0.758618 -0.018423 8 H -0.018423 0.758489 Mulliken atomic charges: 1 1 N -0.510730 2 B -0.071684 3 H 0.305227 4 H 0.305224 5 H 0.305249 6 H -0.111124 7 H -0.111116 8 H -0.111047 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.404970 2 B -0.404970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 108.8203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8360 Y= 0.0000 Z= 0.0002 Tot= 5.8360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2398 YY= -15.3948 ZZ= -15.3947 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5634 YY= 0.2816 ZZ= 0.2818 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4605 YYY= -1.1556 ZZZ= -1.0823 XYY= 7.7701 XXY= -0.0002 XXZ= 0.0004 XZZ= 7.7697 YZZ= 1.1554 YYZ= 1.0833 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3547 YYYY= -32.4419 ZZZZ= -32.4404 XXXY= -0.0006 XXXZ= 0.0012 YYYX= -0.5014 YYYZ= 0.0000 ZZZX= -0.4707 ZZZY= -0.0003 XXYY= -21.3334 XXZZ= -21.3337 YYZZ= -10.8138 XXYZ= 0.0000 YYXZ= 0.4701 ZZXY= 0.5015 N-N= 4.263330003359D+01 E-N=-2.774930265454D+02 KE= 8.270832979453D+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 7 -0.028299297 -0.000018022 -0.000013433 2 5 0.057401761 0.000011795 -0.000013059 3 1 -0.008508164 -0.007947444 0.013777646 4 1 -0.008496744 -0.007955169 -0.013775163 5 1 -0.008507029 0.015900303 0.000010287 6 1 -0.001194798 0.008812271 -0.015241981 7 1 -0.001178378 0.008805023 0.015247495 8 1 -0.001217352 -0.017608758 0.000008208 ------------------------------------------------------------------- Cartesian Forces: Max 0.057401761 RMS 0.015819248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053811234 RMS 0.013416865 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 0.26185 0.26185 0.26185 0.32351 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-1.56207087D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04796385 RMS(Int)= 0.00131554 Iteration 2 RMS(Cart)= 0.00138396 RMS(Int)= 0.00049363 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00049362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.05381 0.00000 0.15867 0.15867 2.99374 R2 1.88973 0.01789 0.00000 0.03632 0.03632 1.92604 R3 1.88973 0.01788 0.00000 0.03631 0.03631 1.92604 R4 1.88973 0.01788 0.00000 0.03631 0.03631 1.92603 R5 2.22988 0.01605 0.00000 0.05783 0.05783 2.28771 R6 2.22988 0.01605 0.00000 0.05786 0.05786 2.28773 R7 2.22988 0.01604 0.00000 0.05780 0.05780 2.28768 A1 1.93257 0.00210 0.00000 0.01196 0.01189 1.94446 A2 1.93251 0.00209 0.00000 0.01190 0.01183 1.94434 A3 1.93230 0.00211 0.00000 0.01203 0.01196 1.94427 A4 1.88832 -0.00219 0.00000 -0.01249 -0.01256 1.87577 A5 1.88831 -0.00220 0.00000 -0.01256 -0.01263 1.87568 A6 1.88829 -0.00219 0.00000 -0.01246 -0.01253 1.87576 A7 1.93220 -0.00782 0.00000 -0.04452 -0.04555 1.88665 A8 1.93222 -0.00780 0.00000 -0.04441 -0.04544 1.88678 A9 1.93271 -0.00788 0.00000 -0.04488 -0.04592 1.88678 A10 1.88842 0.00816 0.00000 0.04653 0.04545 1.93387 A11 1.88840 0.00820 0.00000 0.04670 0.04560 1.93400 A12 1.88837 0.00819 0.00000 0.04658 0.04549 1.93386 D1 -3.14152 0.00000 0.00000 -0.00004 -0.00003 -3.14155 D2 -1.04731 0.00001 0.00000 0.00008 0.00008 -1.04723 D3 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D4 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D5 3.14136 0.00001 0.00000 0.00010 0.00010 3.14146 D6 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D7 -1.04715 -0.00001 0.00000 -0.00007 -0.00006 -1.04722 D8 1.04706 0.00000 0.00000 0.00005 0.00005 1.04711 D9 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14149 Item Value Threshold Converged? Maximum Force 0.053811 0.000450 NO RMS Force 0.013417 0.000300 NO Maximum Displacement 0.121424 0.001800 NO RMS Displacement 0.047339 0.001200 NO Predicted change in Energy=-8.220004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.164589 -0.150893 -0.084979 2 5 0 0.419627 -0.150804 -0.084970 3 1 0 -1.536616 -0.625328 0.736796 4 1 0 -1.536487 -0.625327 -0.906811 5 1 0 -1.536500 0.798042 -0.084959 6 1 0 0.795650 0.424580 -1.081513 7 1 0 0.795790 0.424625 0.911511 8 1 0 0.795888 -1.301432 -0.084875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.584216 0.000000 3 H 1.019219 2.174249 0.000000 4 H 1.019217 2.174161 1.643607 0.000000 5 H 1.019213 2.174107 1.643552 1.643600 0.000000 6 H 2.273057 1.210602 3.138155 2.563530 2.563497 7 H 2.273170 1.210616 2.563795 3.138186 2.563586 8 H 2.273150 1.210586 2.563754 2.563722 3.138125 6 7 8 6 H 0.000000 7 H 1.993024 0.000000 8 H 1.993089 1.993003 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 7 0 0.704797 -0.000012 0.000003 2 5 0 -0.879420 -0.000006 0.000019 3 1 0 1.076839 -0.927594 -0.199954 4 1 0 1.076736 0.290716 0.903298 5 1 0 1.076650 0.636945 -0.703421 6 1 0 -1.255462 1.124882 0.242460 7 1 0 -1.255633 -0.352399 -1.095369 8 1 0 -1.255611 -0.772433 0.852869 --------------------------------------------------------------------- Rotational constants (GHZ): 75.1403635 18.6481485 18.6480734 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 41.1975094950 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2225568344 A.U. after 12 cycles Convg = 0.5739D-08 -V/T = 2.0097 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 7 -0.016853038 0.000007140 -0.000005705 2 5 0.029195990 0.000019174 0.000011983 3 1 -0.000203147 -0.000160861 0.000267788 4 1 -0.000218339 -0.000160440 -0.000255443 5 1 -0.000210095 0.000309582 -0.000003001 6 1 -0.003909697 0.001021225 -0.001793593 7 1 -0.003905232 0.001034357 0.001782832 8 1 -0.003896441 -0.002070177 -0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.029195990 RMS 0.007057388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017484620 RMS 0.004072980 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= -9.69D-03 DEPred=-8.22D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8756D-01 Trust test= 1.18D+00 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05806 0.05807 0.06391 0.06392 Eigenvalues --- 0.12868 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.26185 0.26185 0.27391 0.27789 Eigenvalues --- 0.47688 0.47688 0.50036 RFO step: Lambda=-1.56714402D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of 0.49347. Iteration 1 RMS(Cart)= 0.02653798 RMS(Int)= 0.00196161 Iteration 2 RMS(Cart)= 0.00168401 RMS(Int)= 0.00123708 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00123707 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99374 0.01748 0.07830 0.02313 0.10143 3.09517 R2 1.92604 0.00036 0.01792 -0.01252 0.00540 1.93144 R3 1.92604 0.00036 0.01792 -0.01253 0.00539 1.93143 R4 1.92603 0.00037 0.01792 -0.01251 0.00541 1.93144 R5 2.28771 0.00075 0.02854 -0.01593 0.01261 2.30031 R6 2.28773 0.00075 0.02855 -0.01593 0.01262 2.30035 R7 2.28768 0.00076 0.02852 -0.01585 0.01267 2.30035 A1 1.94446 0.00007 0.00587 -0.00307 0.00277 1.94723 A2 1.94434 0.00009 0.00584 -0.00285 0.00294 1.94728 A3 1.94427 0.00007 0.00590 -0.00299 0.00287 1.94714 A4 1.87577 -0.00009 -0.00620 0.00308 -0.00315 1.87261 A5 1.87568 -0.00007 -0.00623 0.00327 -0.00300 1.87268 A6 1.87576 -0.00008 -0.00618 0.00318 -0.00304 1.87272 A7 1.88665 -0.00525 -0.02248 -0.03400 -0.05885 1.82780 A8 1.88678 -0.00525 -0.02242 -0.03401 -0.05881 1.82798 A9 1.88678 -0.00524 -0.02266 -0.03383 -0.05887 1.82792 A10 1.93387 0.00498 0.02243 0.03229 0.05178 1.98565 A11 1.93400 0.00497 0.02250 0.03204 0.05160 1.98560 A12 1.93386 0.00497 0.02245 0.03220 0.05171 1.98556 D1 -3.14155 0.00000 -0.00002 -0.00012 -0.00013 3.14150 D2 -1.04723 0.00000 0.00004 -0.00005 -0.00001 -1.04724 D3 1.04715 0.00000 -0.00001 0.00001 0.00000 1.04715 D4 1.04714 0.00000 0.00000 -0.00001 -0.00001 1.04713 D5 3.14146 0.00000 0.00005 0.00006 0.00011 3.14157 D6 -1.04734 0.00000 0.00000 0.00012 0.00012 -1.04722 D7 -1.04722 0.00000 -0.00003 -0.00008 -0.00011 -1.04732 D8 1.04711 0.00000 0.00002 -0.00001 0.00001 1.04712 D9 3.14149 0.00000 -0.00002 0.00005 0.00002 3.14151 Item Value Threshold Converged? Maximum Force 0.017485 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.100594 0.001800 NO RMS Displacement 0.026615 0.001200 NO Predicted change in Energy=-1.369810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.165033 -0.150866 -0.085006 2 5 0 0.472859 -0.150761 -0.084945 3 1 0 -1.540754 -0.626155 0.738142 4 1 0 -1.540742 -0.626140 -0.908162 5 1 0 -1.540726 0.799655 -0.084974 6 1 0 0.782268 0.437827 -1.104544 7 1 0 0.782406 0.437921 0.934583 8 1 0 0.782486 -1.328015 -0.084894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.637892 0.000000 3 H 1.022076 2.226681 0.000000 4 H 1.022071 2.226716 1.646305 0.000000 5 H 1.022074 2.226615 1.646346 1.646369 0.000000 6 H 2.275521 1.217273 3.150235 2.562609 2.562566 7 H 2.275686 1.217293 2.562795 3.150389 2.562672 8 H 2.275634 1.217290 2.562701 2.562770 3.150285 6 7 8 6 H 0.000000 7 H 2.039127 0.000000 8 H 2.039089 2.039084 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 7 0 0.716922 0.000004 -0.000005 2 5 0 -0.920970 -0.000004 0.000009 3 1 0 1.092634 0.154900 -0.937815 4 1 0 1.092700 -0.889589 0.334726 5 1 0 1.092556 0.734770 0.603032 6 1 0 -1.230367 -0.191959 1.161550 7 1 0 -1.230601 1.101842 -0.414558 8 1 0 -1.230523 -0.909969 -0.746943 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0093935 17.9370899 17.9370702 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 40.6353787411 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244144771 A.U. after 12 cycles Convg = 0.3067D-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 7 -0.010744031 -0.000009010 0.000002833 2 5 0.006918190 -0.000006248 0.000003592 3 1 0.001426502 0.000986208 -0.001692578 4 1 0.001418086 0.000983435 0.001700144 5 1 0.001412391 -0.001964897 0.000001738 6 1 -0.000144429 -0.001455889 0.002521636 7 1 -0.000142013 -0.001454348 -0.002534430 8 1 -0.000144694 0.002920749 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744031 RMS 0.002933299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006487052 RMS 0.001777657 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= -1.86D-03 DEPred=-1.37D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1362D-01 Trust test= 1.36D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05777 0.05778 0.06976 0.06977 Eigenvalues --- 0.10731 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.23574 0.26185 0.26185 0.28984 Eigenvalues --- 0.47688 0.47688 0.51884 RFO step: Lambda=-3.09222732D-04 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.07923. Iteration 1 RMS(Cart)= 0.00757280 RMS(Int)= 0.00008626 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00008620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09517 0.00649 0.00804 0.02583 0.03386 3.12903 R2 1.93144 -0.00235 0.00043 -0.00416 -0.00373 1.92771 R3 1.93143 -0.00235 0.00043 -0.00415 -0.00372 1.92771 R4 1.93144 -0.00235 0.00043 -0.00415 -0.00372 1.92772 R5 2.30031 -0.00286 0.00100 -0.00977 -0.00877 2.29154 R6 2.30035 -0.00286 0.00100 -0.00979 -0.00879 2.29156 R7 2.30035 -0.00286 0.00100 -0.00979 -0.00879 2.29156 A1 1.94723 -0.00054 0.00022 -0.00319 -0.00298 1.94425 A2 1.94728 -0.00054 0.00023 -0.00316 -0.00293 1.94435 A3 1.94714 -0.00053 0.00023 -0.00312 -0.00289 1.94424 A4 1.87261 0.00058 -0.00025 0.00345 0.00319 1.87581 A5 1.87268 0.00057 -0.00024 0.00336 0.00312 1.87580 A6 1.87272 0.00057 -0.00024 0.00336 0.00312 1.87584 A7 1.82780 0.00084 -0.00466 0.00417 -0.00066 1.82714 A8 1.82798 0.00084 -0.00466 0.00415 -0.00068 1.82730 A9 1.82792 0.00084 -0.00466 0.00412 -0.00071 1.82720 A10 1.98565 -0.00068 0.00410 -0.00337 0.00053 1.98618 A11 1.98560 -0.00068 0.00409 -0.00333 0.00055 1.98615 A12 1.98556 -0.00068 0.00410 -0.00332 0.00057 1.98614 D1 3.14150 0.00000 -0.00001 0.00004 0.00003 3.14153 D2 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D3 1.04715 0.00000 0.00000 0.00003 0.00003 1.04718 D4 1.04713 0.00000 0.00000 -0.00001 -0.00001 1.04712 D5 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14155 D6 -1.04722 0.00000 0.00001 -0.00001 0.00000 -1.04723 D7 -1.04732 0.00000 -0.00001 0.00000 0.00000 -1.04733 D8 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04710 D9 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 Item Value Threshold Converged? Maximum Force 0.006487 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.018013 0.001800 NO RMS Displacement 0.007574 0.001200 NO Predicted change in Energy=-1.639096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.174565 -0.150869 -0.085012 2 5 0 0.481247 -0.150761 -0.084942 3 1 0 -1.546737 -0.625777 0.737521 4 1 0 -1.546763 -0.625765 -0.907536 5 1 0 -1.546790 0.798901 -0.084975 6 1 0 0.788705 0.435688 -1.100826 7 1 0 0.788811 0.435783 0.930867 8 1 0 0.788855 -1.323736 -0.084898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.655812 0.000000 3 H 1.020103 2.239376 0.000000 4 H 1.020100 2.239445 1.645057 0.000000 5 H 1.020105 2.239373 1.645055 1.645077 0.000000 6 H 2.286997 1.212630 3.156029 2.572636 2.572628 7 H 2.287141 1.212641 2.572757 3.156187 2.572707 8 H 2.287058 1.212639 2.572646 2.572743 3.156077 6 7 8 6 H 0.000000 7 H 2.031693 0.000000 8 H 2.031669 2.031671 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 7 0 0.725141 0.000003 -0.000002 2 5 0 -0.930671 -0.000006 0.000005 3 1 0 1.097303 0.560924 -0.766470 4 1 0 1.097409 -0.944195 -0.102521 5 1 0 1.097305 0.383385 0.868977 6 1 0 -1.238117 -0.692810 0.946563 7 1 0 -1.238322 1.166101 0.126668 8 1 0 -1.238205 -0.473395 -1.073224 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3770957 17.6642859 17.6642483 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 40.5121447237 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=2651154. SCF Done: E(RB3LYP) = -83.2246405683 A.U. after 9 cycles Convg = 0.3127D-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 7 -0.004907290 0.000016553 0.000007725 2 5 0.002687317 -0.000013717 0.000003780 3 1 0.000871601 0.000354912 -0.000626022 4 1 0.000891999 0.000359759 0.000622099 5 1 0.000877332 -0.000727051 0.000001691 6 1 -0.000129771 -0.000549213 0.000957899 7 1 -0.000155094 -0.000550796 -0.000964633 8 1 -0.000136094 0.001109553 -0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907290 RMS 0.001273697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002266357 RMS 0.000696668 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-04 DEPred=-1.64D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.84D-02 DXNew= 8.6380D-01 1.1532D-01 Trust test= 1.38D+00 RLast= 3.84D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05807 0.05808 0.06982 0.06983 Eigenvalues --- 0.09077 0.15277 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20681 0.26185 0.26185 0.27464 Eigenvalues --- 0.47688 0.47688 0.49035 RFO step: Lambda=-1.13781903D-05 EMin= 8.94965489D-03 Quartic linear search produced a step of 0.65511. Iteration 1 RMS(Cart)= 0.00379394 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12903 0.00227 0.02218 0.00043 0.02261 3.15165 R2 1.92771 -0.00099 -0.00244 -0.00026 -0.00270 1.92501 R3 1.92771 -0.00100 -0.00244 -0.00030 -0.00274 1.92497 R4 1.92772 -0.00100 -0.00244 -0.00030 -0.00274 1.92498 R5 2.29154 -0.00110 -0.00575 -0.00010 -0.00585 2.28569 R6 2.29156 -0.00112 -0.00576 -0.00019 -0.00595 2.28561 R7 2.29156 -0.00111 -0.00576 -0.00013 -0.00589 2.28566 A1 1.94425 -0.00049 -0.00195 -0.00303 -0.00499 1.93926 A2 1.94435 -0.00051 -0.00192 -0.00329 -0.00523 1.93912 A3 1.94424 -0.00049 -0.00189 -0.00307 -0.00498 1.93926 A4 1.87581 0.00054 0.00209 0.00329 0.00537 1.88118 A5 1.87580 0.00053 0.00204 0.00334 0.00537 1.88117 A6 1.87584 0.00054 0.00204 0.00340 0.00543 1.88126 A7 1.82714 0.00022 -0.00043 -0.00129 -0.00173 1.82541 A8 1.82730 0.00018 -0.00044 -0.00162 -0.00207 1.82523 A9 1.82720 0.00021 -0.00047 -0.00131 -0.00178 1.82543 A10 1.98618 -0.00016 0.00035 0.00110 0.00144 1.98762 A11 1.98615 -0.00017 0.00036 0.00109 0.00145 1.98760 A12 1.98614 -0.00016 0.00037 0.00121 0.00158 1.98772 D1 3.14153 0.00000 0.00002 -0.00019 -0.00017 3.14136 D2 -1.04722 -0.00001 0.00001 -0.00028 -0.00027 -1.04749 D3 1.04718 0.00000 0.00002 -0.00024 -0.00022 1.04696 D4 1.04712 0.00000 -0.00001 -0.00009 -0.00009 1.04703 D5 3.14155 0.00000 -0.00001 -0.00018 -0.00019 3.14136 D6 -1.04723 0.00000 0.00000 -0.00014 -0.00014 -1.04737 D7 -1.04733 0.00000 0.00000 -0.00008 -0.00009 -1.04741 D8 1.04710 0.00000 -0.00001 -0.00017 -0.00018 1.04692 D9 3.14151 0.00000 0.00000 -0.00013 -0.00013 3.14138 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.012988 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-4.419170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.181438 -0.150834 -0.084955 2 5 0 0.486341 -0.150800 -0.084986 3 1 0 -1.548320 -0.626109 0.737968 4 1 0 -1.548213 -0.625942 -0.907997 5 1 0 -1.548363 0.799443 -0.084830 6 1 0 0.790956 0.434385 -1.098765 7 1 0 0.790772 0.434639 0.928649 8 1 0 0.791028 -1.321316 -0.084884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667779 0.000000 3 H 1.018671 2.245667 0.000000 4 H 1.018651 2.245555 1.645965 0.000000 5 H 1.018656 2.245659 1.645963 1.646003 0.000000 6 H 2.293606 1.209537 3.157602 2.575345 2.575606 7 H 2.293422 1.209493 2.575441 3.157365 2.575223 8 H 2.293611 1.209521 2.575451 2.575482 3.157589 6 7 8 6 H 0.000000 7 H 2.027415 0.000000 8 H 2.027422 2.027468 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 7 0 0.730855 -0.000009 0.000015 2 5 0 -0.936925 0.000014 -0.000024 3 1 0 1.097784 -0.030669 -0.949782 4 1 0 1.097601 -0.807301 0.501439 5 1 0 1.097762 0.837847 0.448387 6 1 0 -1.241597 0.037503 1.169911 7 1 0 -1.241320 0.994523 -0.617412 8 1 0 -1.241589 -1.031906 -0.552530 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5300190 17.5021413 17.5020059 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 40.4401949130 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=2651154. SCF Done: E(RB3LYP) = -83.2246894914 A.U. after 9 cycles Convg = 0.5425D-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 7 -0.000534844 -0.000018782 0.000018130 2 5 -0.000141231 0.000008868 -0.000021788 3 1 0.000207262 0.000021081 -0.000037209 4 1 0.000174712 0.000018444 0.000023405 5 1 0.000191628 -0.000032309 -0.000011922 6 1 0.000024756 0.000048814 -0.000075916 7 1 0.000050527 0.000050511 0.000098174 8 1 0.000027190 -0.000096627 0.000007125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534844 RMS 0.000137685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000169339 RMS 0.000087070 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.89D-05 DEPred=-4.42D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.6380D-01 8.5886D-02 Trust test= 1.11D+00 RLast= 2.86D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00895 0.05858 0.05859 0.07000 0.07001 Eigenvalues --- 0.08199 0.13713 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.21754 0.26185 0.26185 0.27377 Eigenvalues --- 0.47687 0.47688 0.47806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.87903778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03148 -0.03148 Iteration 1 RMS(Cart)= 0.00046024 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15165 -0.00004 0.00071 -0.00044 0.00028 3.15192 R2 1.92501 -0.00012 -0.00009 -0.00023 -0.00031 1.92470 R3 1.92497 -0.00009 -0.00009 -0.00017 -0.00026 1.92471 R4 1.92498 -0.00010 -0.00009 -0.00019 -0.00028 1.92470 R5 2.28569 0.00009 -0.00018 0.00040 0.00021 2.28591 R6 2.28561 0.00012 -0.00019 0.00051 0.00032 2.28593 R7 2.28566 0.00010 -0.00019 0.00043 0.00024 2.28591 A1 1.93926 -0.00016 -0.00016 -0.00096 -0.00111 1.93814 A2 1.93912 -0.00013 -0.00016 -0.00077 -0.00093 1.93819 A3 1.93926 -0.00015 -0.00016 -0.00091 -0.00107 1.93819 A4 1.88118 0.00016 0.00017 0.00095 0.00112 1.88230 A5 1.88117 0.00017 0.00017 0.00100 0.00117 1.88234 A6 1.88126 0.00015 0.00017 0.00084 0.00101 1.88227 A7 1.82541 0.00000 -0.00005 0.00012 0.00006 1.82547 A8 1.82523 0.00003 -0.00007 0.00029 0.00023 1.82546 A9 1.82543 0.00000 -0.00006 0.00005 0.00000 1.82542 A10 1.98762 -0.00001 0.00005 -0.00012 -0.00007 1.98755 A11 1.98760 0.00000 0.00005 -0.00005 0.00000 1.98759 A12 1.98772 -0.00002 0.00005 -0.00021 -0.00016 1.98757 D1 3.14136 0.00000 -0.00001 0.00013 0.00013 3.14148 D2 -1.04749 0.00000 -0.00001 0.00019 0.00018 -1.04732 D3 1.04696 0.00000 -0.00001 0.00011 0.00010 1.04707 D4 1.04703 0.00000 0.00000 0.00008 0.00008 1.04711 D5 3.14136 0.00000 -0.00001 0.00014 0.00013 3.14149 D6 -1.04737 0.00000 0.00000 0.00006 0.00006 -1.04731 D7 -1.04741 0.00000 0.00000 0.00015 0.00014 -1.04727 D8 1.04692 0.00001 -0.00001 0.00020 0.00020 1.04712 D9 3.14138 0.00000 0.00000 0.00013 0.00012 3.14150 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-5.861530D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6678 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0187 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0187 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.0187 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.2095 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.2095 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.2095 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.1114 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 111.1035 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.1116 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 107.7837 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 107.7831 -DE/DX = 0.0002 ! ! A6 A(4,1,5) 107.7885 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 104.5882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 104.5778 -DE/DX = 0.0 ! ! A9 A(1,2,8) 104.5892 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.8823 -DE/DX = 0.0 ! ! A11 A(6,2,8) 113.8808 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8881 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 179.9865 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0169 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 59.9866 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 59.9902 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 179.9868 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -60.0097 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) -60.0124 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 59.9841 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) 179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.181438 -0.150834 -0.084955 2 5 0 0.486341 -0.150800 -0.084986 3 1 0 -1.548320 -0.626109 0.737968 4 1 0 -1.548213 -0.625942 -0.907997 5 1 0 -1.548363 0.799443 -0.084830 6 1 0 0.790956 0.434385 -1.098765 7 1 0 0.790772 0.434639 0.928649 8 1 0 0.791028 -1.321316 -0.084884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667779 0.000000 3 H 1.018671 2.245667 0.000000 4 H 1.018651 2.245555 1.645965 0.000000 5 H 1.018656 2.245659 1.645963 1.646003 0.000000 6 H 2.293606 1.209537 3.157602 2.575345 2.575606 7 H 2.293422 1.209493 2.575441 3.157365 2.575223 8 H 2.293611 1.209521 2.575451 2.575482 3.157589 6 7 8 6 H 0.000000 7 H 2.027415 0.000000 8 H 2.027422 2.027468 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 7 0 0.730855 -0.000009 0.000015 2 5 0 -0.936925 0.000014 -0.000024 3 1 0 1.097784 -0.030669 -0.949782 4 1 0 1.097601 -0.807301 0.501439 5 1 0 1.097762 0.837847 0.448387 6 1 0 -1.241597 0.037503 1.169911 7 1 0 -1.241320 0.994523 -0.617412 8 1 0 -1.241589 -1.031906 -0.552530 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5300190 17.5021413 17.5020059 ********************************************************************** 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 -- -14.41345 -6.67447 -0.94744 -0.54769 -0.54767 Alpha occ. eigenvalues -- -0.50397 -0.34689 -0.26703 -0.26702 Alpha virt. eigenvalues -- 0.02809 0.10575 0.10576 0.18577 0.22075 Alpha virt. eigenvalues -- 0.22077 0.24978 0.45489 0.45489 0.47868 Alpha virt. eigenvalues -- 0.65293 0.65296 0.66883 0.78912 0.80129 Alpha virt. eigenvalues -- 0.80131 0.88711 0.95676 0.95679 0.99979 Alpha virt. eigenvalues -- 1.18509 1.18513 1.44162 1.54877 1.54882 Alpha virt. eigenvalues -- 1.66093 1.76123 1.76125 2.00567 2.08660 Alpha virt. eigenvalues -- 2.18144 2.18145 2.26986 2.26992 2.29428 Alpha virt. eigenvalues -- 2.44311 2.44319 2.44822 2.69213 2.69217 Alpha virt. eigenvalues -- 2.72653 2.90600 2.90605 3.04129 3.16281 Alpha virt. eigenvalues -- 3.21958 3.21959 3.40241 3.40244 3.63663 Alpha virt. eigenvalues -- 4.11323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475996 0.182822 0.338420 0.338416 0.338423 -0.027540 2 B 0.182822 3.581624 -0.017524 -0.017530 -0.017524 0.417399 3 H 0.338420 -0.017524 0.419301 -0.021410 -0.021412 0.003405 4 H 0.338416 -0.017530 -0.021410 0.419298 -0.021406 -0.001445 5 H 0.338423 -0.017524 -0.021412 -0.021406 0.419290 -0.001443 6 H -0.027540 0.417399 0.003405 -0.001445 -0.001443 0.766655 7 H -0.027560 0.417404 -0.001442 0.003407 -0.001443 -0.020042 8 H -0.027542 0.417403 -0.001445 -0.001441 0.003405 -0.020048 7 8 1 N -0.027560 -0.027542 2 B 0.417404 0.417403 3 H -0.001442 -0.001445 4 H 0.003407 -0.001441 5 H -0.001443 0.003405 6 H -0.020042 -0.020048 7 H 0.766660 -0.020038 8 H -0.020038 0.766636 Mulliken atomic charges: 1 1 N -0.591435 2 B 0.035927 3 H 0.302105 4 H 0.302111 5 H 0.302110 6 H -0.116942 7 H -0.116946 8 H -0.116931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314892 2 B -0.314892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5672 Y= -0.0003 Z= 0.0001 Tot= 5.5672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0947 YY= -15.5758 ZZ= -15.5761 XY= 0.0002 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3459 YY= 0.1731 ZZ= 0.1728 XY= 0.0002 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4041 YYY= 0.1523 ZZZ= -1.5808 XYY= 8.1032 XXY= 0.0004 XXZ= -0.0004 XZZ= 8.1033 YZZ= -0.1533 YYZ= 1.5814 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6655 YYYY= -34.2803 ZZZZ= -34.2802 XXXY= 0.0005 XXXZ= -0.0004 YYYX= 0.0761 YYYZ= -0.0001 ZZZX= -0.7794 ZZZY= 0.0000 XXYY= -23.5138 XXZZ= -23.5138 YYZZ= -11.4267 XXYZ= 0.0003 YYXZ= 0.7793 ZZXY= -0.0759 N-N= 4.044019491298D+01 E-N=-2.729685860810D+02 KE= 8.236806933768D+01 1|1|UNPC-CHWS-LAP74|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JA2010|19-Jan-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3_OPT||0,1|N,-1.18143 77314,-0.1508337141,-0.0849550514|B,0.4863414632,-0.1507999694,-0.0849 85888|H,-1.5483201128,-0.6261089112,0.7379678257|H,-1.5482129707,-0.62 59423976,-0.9079967567|H,-1.5483630973,0.7994430638,-0.0848300841|H,0. 790956386,0.434384634,-1.0987653313|H,0.7907718831,0.4346385728,0.9286 494523|H,0.7910281198,-1.3213160584,-0.0848841665||Version=EM64W-G09Re vC.01|State=1-A|HF=-83.2246895|RMSD=5.425e-009|RMSF=1.377e-004|Dipole= -2.1903147,-0.0001156,0.0000238|Quadrupole=-0.2571386,0.1286547,0.1284 839,-0.0000752,-0.0001462,0.0000903|PG=C01 [X(B1H6N1)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 19:57:26 2013.