Entering Link 1 = C:\G09W\l1.exe PID= 4264. 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 17-Nov-2012 ****************************************** %chk=H:\3rdyearlab\nh3bh3\fyl10_nh3bh3.chk ----------------------------------------- # opt b3lyp/6-311g(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=4,6=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=4,6=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.24757 1.58591 0. H -3.2478 0.01864 -0.90492 H -3.24785 0.0186 0.90486 H -0.95671 -0.5037 0.00006 H -0.95719 1.06353 -0.90498 H -0.95717 1.06361 0.90492 N -2.85246 0.54098 0. B -1.35221 0.54098 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) 1.5003 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 -3.247573 1.585915 0.000000 2 1 0 -3.247795 0.018642 -0.904922 3 1 0 -3.247854 0.018597 0.904863 4 1 0 -0.956709 -0.503695 0.000060 5 1 0 -0.957187 1.063526 -0.904978 6 1 0 -0.957169 1.063608 0.904921 7 7 0 -2.852459 0.540984 0.000000 8 5 0 -1.352209 0.540984 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: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2091329599 A.U. after 11 cycles Convg = 0.4128D-08 -V/T = 2.0042 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41548 -6.62151 -0.92929 -0.53290 -0.53290 Alpha occ. eigenvalues -- -0.52864 -0.37793 -0.26872 -0.26871 Alpha virt. eigenvalues -- -0.02773 0.03872 0.03872 0.13701 0.17687 Alpha virt. eigenvalues -- 0.17690 0.18464 0.26058 0.26058 0.28819 Alpha virt. eigenvalues -- 0.29391 0.29393 0.46704 0.52456 0.58319 Alpha virt. eigenvalues -- 0.58321 0.60953 0.60954 0.66545 0.68561 Alpha virt. eigenvalues -- 0.84669 0.84670 1.06667 1.10728 1.10737 Alpha virt. eigenvalues -- 1.28882 1.28891 1.31391 1.36418 1.51295 Alpha virt. eigenvalues -- 1.56056 1.56061 1.68136 1.68145 1.72282 Alpha virt. eigenvalues -- 1.72294 1.78257 1.93048 2.00063 2.08515 Alpha virt. eigenvalues -- 2.08521 2.21220 2.21224 2.21903 2.43825 Alpha virt. eigenvalues -- 2.43830 2.46392 2.52065 2.52067 2.64816 Alpha virt. eigenvalues -- 2.64817 2.68413 2.79944 2.80111 2.80127 Alpha virt. eigenvalues -- 3.02367 3.02400 3.05133 4.33680 4.40159 Alpha virt. eigenvalues -- 4.40163 14.81442 35.35183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.510345 -0.027440 -0.027440 0.010574 -0.008593 -0.008596 2 H -0.027440 0.510401 -0.027441 -0.008582 -0.008591 0.010585 3 H -0.027440 -0.027441 0.510399 -0.008583 0.010584 -0.008587 4 H 0.010574 -0.008582 -0.008583 0.747151 -0.034066 -0.034065 5 H -0.008593 -0.008591 0.010584 -0.034066 0.747343 -0.034065 6 H -0.008596 0.010585 -0.008587 -0.034065 -0.034065 0.747338 7 N 0.340582 0.340539 0.340537 -0.020887 -0.020906 -0.020902 8 B -0.040660 -0.040659 -0.040654 0.438705 0.438616 0.438615 7 8 1 H 0.340582 -0.040660 2 H 0.340539 -0.040659 3 H 0.340537 -0.040654 4 H -0.020887 0.438705 5 H -0.020906 0.438616 6 H -0.020902 0.438615 7 N 6.116516 0.253295 8 B 0.253295 3.706676 Mulliken atomic charges: 1 1 H 0.251228 2 H 0.251188 3 H 0.251184 4 H -0.090246 5 H -0.090324 6 H -0.090322 7 N -0.328774 8 B -0.153934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.424826 8 B -0.424826 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6184 Y= 0.0000 Z= -0.0003 Tot= 5.6184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8450 YY= -15.6261 ZZ= -15.6256 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8128 YY= 0.4061 ZZ= 0.4066 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4978 YYY= -0.4617 ZZZ= 2.0444 XYY= -8.2535 XXY= -0.0002 XXZ= -0.0011 XZZ= -8.2529 YZZ= 0.4617 YYZ= -2.0459 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.2860 YYYY= -35.5532 ZZZZ= -35.5477 XXXY= 0.0003 XXXZ= 0.0001 YYYX= 0.2484 YYYZ= 0.0000 ZZZX= -1.1035 ZZZY= 0.0003 XXYY= -22.7210 XXZZ= -22.7209 YYZZ= -11.8505 XXYZ= 0.0001 YYXZ= 1.1012 ZZXY= -0.2486 N-N= 4.172741925952D+01 E-N=-2.760767906439D+02 KE= 8.286506689290D+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 0.015229403 -0.058643773 -0.000006766 2 1 0.015246571 0.029310796 0.050782660 3 1 0.015244445 0.029312666 -0.050779000 4 1 0.010938626 -0.050081051 0.000003434 5 1 0.010918950 0.025004560 -0.043303525 6 1 0.010906847 0.025009759 0.043301097 7 7 -0.095662816 0.000002322 -0.000002975 8 5 0.017177974 0.000084722 0.000005074 ------------------------------------------------------------------- Cartesian Forces: Max 0.095662816 RMS 0.034354116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060239397 RMS 0.027842399 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=-5.86610135D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.06080206 RMS(Int)= 0.00109623 Iteration 2 RMS(Cart)= 0.00153195 RMS(Int)= 0.00019342 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00019342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.06024 0.00000 -0.11947 -0.11947 1.99161 R2 2.11110 -0.06024 0.00000 -0.11947 -0.11947 1.99163 R3 2.11109 -0.06023 0.00000 -0.11946 -0.11946 1.99163 R4 2.11090 0.05071 0.00000 0.10055 0.10055 2.21144 R5 2.11115 0.05064 0.00000 0.10044 0.10044 2.21159 R6 2.11115 0.05063 0.00000 0.10042 0.10042 2.21157 R7 2.83506 0.04994 0.00000 0.09777 0.09777 2.93283 A1 1.88829 -0.00685 0.00000 -0.02343 -0.02366 1.86463 A2 1.88831 -0.00685 0.00000 -0.02342 -0.02365 1.86466 A3 1.93230 0.00656 0.00000 0.02244 0.02219 1.95449 A4 1.88832 -0.00685 0.00000 -0.02343 -0.02366 1.86466 A5 1.93251 0.00655 0.00000 0.02241 0.02216 1.95467 A6 1.93257 0.00655 0.00000 0.02241 0.02216 1.95473 A7 1.88840 0.00789 0.00000 0.02700 0.02666 1.91505 A8 1.88837 0.00790 0.00000 0.02702 0.02668 1.91505 A9 1.93271 -0.00758 0.00000 -0.02596 -0.02630 1.90640 A10 1.88842 0.00788 0.00000 0.02697 0.02662 1.91505 A11 1.93220 -0.00753 0.00000 -0.02576 -0.02610 1.90610 A12 1.93222 -0.00754 0.00000 -0.02580 -0.02614 1.90608 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00001 0.00000 0.00004 0.00004 1.04710 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 0.00002 0.00002 -1.04728 Item Value Threshold Converged? Maximum Force 0.060239 0.000450 NO RMS Force 0.027842 0.000300 NO Maximum Displacement 0.127845 0.001800 NO RMS Displacement 0.060293 0.001200 NO Predicted change in Energy=-3.010926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.269369 1.518262 -0.000005 2 1 0 -3.269515 0.052444 -0.846336 3 1 0 -3.269565 0.052401 0.846293 4 1 0 -0.937382 -0.563917 0.000054 5 1 0 -0.937737 1.093631 -0.957080 6 1 0 -0.937756 1.093718 0.957019 7 7 0 -2.874809 0.540990 0.000002 8 5 0 -1.322823 0.541029 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.692601 0.000000 3 H 1.692622 1.692629 0.000000 4 H 3.126281 2.556389 2.556374 0.000000 5 H 2.555937 2.556076 3.126298 1.914046 0.000000 6 H 2.555885 3.126250 2.556156 1.914037 1.914099 7 N 1.053916 1.053925 1.053927 2.230346 2.230171 8 B 2.178078 2.178211 2.178252 1.170245 1.170322 6 7 8 6 H 0.000000 7 N 2.230148 0.000000 8 B 1.170313 1.551986 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 -1.082723 0.157845 0.964429 2 1 0 -1.082910 0.756317 -0.618837 3 1 0 -1.082966 -0.914097 -0.345499 4 1 0 1.249201 -0.178531 -1.090472 5 1 0 1.248900 1.033751 0.390726 6 1 0 1.248874 -0.855203 0.699962 7 7 0 -0.688192 -0.000006 -0.000023 8 5 0 0.863794 -0.000008 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 76.8091940 19.1478303 19.1476864 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4048640287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2406886841 A.U. after 11 cycles Convg = 0.1484D-08 -V/T = 2.0046 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 0.008742097 -0.024351187 -0.000006536 2 1 0.008738060 0.012179319 0.021090230 3 1 0.008734168 0.012186215 -0.021091400 4 1 0.001139337 -0.019905777 0.000007090 5 1 0.001156180 0.009929268 -0.017210850 6 1 0.001150443 0.009937776 0.017210916 7 7 -0.053346808 -0.000018327 0.000004155 8 5 0.023686524 0.000042713 -0.000003605 ------------------------------------------------------------------- Cartesian Forces: Max 0.053346808 RMS 0.016589958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027132483 RMS 0.012054280 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= -3.16D-02 DEPred=-3.01D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05702 0.05703 0.06193 0.06195 Eigenvalues --- 0.15327 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16298 0.28442 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31952 0.33725 RFO step: Lambda=-1.62257205D-03 EMin= 8.94965561D-03 Quartic linear search produced a step of 0.68648. Iteration 1 RMS(Cart)= 0.04172991 RMS(Int)= 0.00151700 Iteration 2 RMS(Cart)= 0.00153914 RMS(Int)= 0.00072277 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00072276 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99161 -0.02586 -0.08201 -0.00501 -0.08703 1.90459 R2 1.99163 -0.02585 -0.08201 -0.00501 -0.08702 1.90461 R3 1.99163 -0.02585 -0.08200 -0.00502 -0.08703 1.90461 R4 2.21144 0.01917 0.06902 -0.00946 0.05956 2.27100 R5 2.21159 0.01915 0.06895 -0.00942 0.05953 2.27112 R6 2.21157 0.01915 0.06894 -0.00940 0.05953 2.27111 R7 2.93283 0.02713 0.06711 0.03371 0.10083 3.03365 A1 1.86463 -0.00101 -0.01624 0.02074 0.00434 1.86897 A2 1.86466 -0.00101 -0.01623 0.02074 0.00435 1.86902 A3 1.95449 0.00092 0.01523 -0.01918 -0.00412 1.95038 A4 1.86466 -0.00101 -0.01624 0.02081 0.00441 1.86907 A5 1.95467 0.00093 0.01521 -0.01906 -0.00402 1.95066 A6 1.95473 0.00093 0.01521 -0.01900 -0.00395 1.95078 A7 1.91505 0.00604 0.01830 0.02853 0.04518 1.96023 A8 1.91505 0.00604 0.01831 0.02850 0.04516 1.96021 A9 1.90640 -0.00612 -0.01806 -0.02895 -0.04846 1.85795 A10 1.91505 0.00603 0.01828 0.02850 0.04514 1.96019 A11 1.90610 -0.00608 -0.01792 -0.02870 -0.04807 1.85804 A12 1.90608 -0.00608 -0.01794 -0.02870 -0.04810 1.85798 D1 3.14155 0.00000 0.00001 -0.00004 -0.00003 3.14152 D2 -1.04717 0.00000 -0.00001 -0.00007 -0.00007 -1.04724 D3 1.04710 0.00000 0.00003 0.00004 0.00006 1.04715 D4 -1.04734 0.00000 0.00001 -0.00012 -0.00011 -1.04745 D5 1.04713 -0.00001 -0.00001 -0.00015 -0.00016 1.04697 D6 3.14140 0.00000 0.00003 -0.00005 -0.00003 3.14137 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14159 D9 -1.04728 0.00001 0.00002 0.00007 0.00008 -1.04720 Item Value Threshold Converged? Maximum Force 0.027132 0.000450 NO RMS Force 0.012054 0.000300 NO Maximum Displacement 0.089732 0.001800 NO RMS Displacement 0.041837 0.001200 NO Predicted change in Energy=-7.871081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.266123 1.477024 0.000015 2 1 0 -3.266251 0.073025 -0.810685 3 1 0 -3.266335 0.072950 0.810630 4 1 0 -0.946745 -0.611402 0.000073 5 1 0 -0.946832 1.117395 -0.998218 6 1 0 -0.946860 1.117507 0.998128 7 7 0 -2.892575 0.540941 0.000015 8 5 0 -1.287235 0.541118 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621248 0.000000 3 H 1.621272 1.621316 0.000000 4 H 3.121063 2.550662 2.550655 0.000000 5 H 2.550472 2.550604 3.121360 1.996327 0.000000 6 H 2.550384 3.121270 2.550729 1.996307 1.996346 7 N 1.007863 1.007876 1.007874 2.261448 2.261566 8 B 2.189045 2.189248 2.189330 1.201763 1.201824 6 7 8 6 H 0.000000 7 N 2.261518 0.000000 8 B 1.201818 1.605340 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 -1.081380 0.198453 0.914839 2 1 0 -1.081664 0.693088 -0.629112 3 1 0 -1.081775 -0.891393 -0.285476 4 1 0 1.237747 -0.244435 -1.126371 5 1 0 1.237884 1.097660 0.351500 6 1 0 1.237822 -0.853287 0.774823 7 7 0 -0.707945 -0.000006 -0.000010 8 5 0 0.897396 -0.000008 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 75.8187806 18.4577815 18.4576332 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2355124360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2481481013 A.U. after 11 cycles Convg = 0.1371D-08 -V/T = 2.0039 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 -0.002428649 0.008979090 0.000002502 2 1 -0.002413245 -0.004486980 -0.007760932 3 1 -0.002417300 -0.004476411 0.007765209 4 1 -0.000310779 -0.003684716 0.000001593 5 1 -0.000318540 0.001824141 -0.003175867 6 1 -0.000317290 0.001832532 0.003172526 7 7 -0.005751135 0.000007360 -0.000008678 8 5 0.013956937 0.000004985 0.000003647 ------------------------------------------------------------------- Cartesian Forces: Max 0.013956937 RMS 0.004688086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013010326 RMS 0.004146906 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= -7.46D-03 DEPred=-7.87D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1446D-01 Trust test= 9.48D-01 RLast= 2.38D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05742 0.05745 0.06681 0.06681 Eigenvalues --- 0.14056 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16311 0.25143 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32480 0.45474 RFO step: Lambda=-1.50327722D-03 EMin= 8.94965566D-03 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.01411887 RMS(Int)= 0.00015163 Iteration 2 RMS(Cart)= 0.00018063 RMS(Int)= 0.00006573 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90459 0.00924 0.00004 0.01808 0.01811 1.92270 R2 1.90461 0.00922 0.00004 0.01803 0.01806 1.92267 R3 1.90461 0.00922 0.00004 0.01803 0.01806 1.92267 R4 2.27100 0.00344 -0.00002 0.01860 0.01857 2.28958 R5 2.27112 0.00342 -0.00002 0.01853 0.01851 2.28963 R6 2.27111 0.00342 -0.00002 0.01854 0.01851 2.28962 R7 3.03365 0.01301 -0.00004 0.04977 0.04973 3.08338 A1 1.86897 0.00102 0.00000 0.00538 0.00537 1.87434 A2 1.86902 0.00102 0.00000 0.00531 0.00530 1.87431 A3 1.95038 -0.00093 0.00000 -0.00483 -0.00484 1.94554 A4 1.86907 0.00103 0.00000 0.00532 0.00531 1.87438 A5 1.95066 -0.00096 0.00000 -0.00500 -0.00501 1.94565 A6 1.95078 -0.00095 0.00000 -0.00499 -0.00500 1.94578 A7 1.96023 0.00151 -0.00002 0.01296 0.01279 1.97302 A8 1.96021 0.00151 -0.00002 0.01299 0.01282 1.97302 A9 1.85795 -0.00171 0.00002 -0.01471 -0.01481 1.84313 A10 1.96019 0.00151 -0.00002 0.01299 0.01282 1.97301 A11 1.85804 -0.00172 0.00002 -0.01476 -0.01487 1.84317 A12 1.85798 -0.00172 0.00002 -0.01474 -0.01485 1.84314 D1 3.14152 0.00000 0.00000 0.00001 0.00000 3.14152 D2 -1.04724 0.00000 0.00000 -0.00002 -0.00002 -1.04726 D3 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D4 -1.04745 0.00001 0.00000 0.00010 0.00010 -1.04735 D5 1.04697 0.00000 0.00000 0.00008 0.00008 1.04705 D6 3.14137 0.00000 0.00000 0.00008 0.00008 3.14144 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D9 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.013010 0.000450 NO RMS Force 0.004147 0.000300 NO Maximum Displacement 0.034342 0.001800 NO RMS Displacement 0.014060 0.001200 NO Predicted change in Energy=-7.559085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.273216 1.487788 0.000021 2 1 0 -3.273209 0.067634 -0.819976 3 1 0 -3.273311 0.067602 0.819922 4 1 0 -0.943069 -0.625799 0.000056 5 1 0 -0.943177 1.124565 -1.010652 6 1 0 -0.943193 1.124676 1.010574 7 7 0 -2.900718 0.540978 0.000007 8 5 0 -1.269061 0.541114 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639888 0.000000 3 H 1.639867 1.639897 0.000000 4 H 3.145923 2.565707 2.565738 0.000000 5 H 2.565633 2.565641 3.146061 2.021213 0.000000 6 H 2.565555 3.145986 2.565775 2.021214 2.021226 7 N 1.017449 1.017436 1.017434 2.278982 2.279029 8 B 2.216490 2.216560 2.216645 1.211592 1.211618 6 7 8 6 H 0.000000 7 N 2.279003 0.000000 8 B 1.211615 1.631657 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 -1.089830 -0.228941 0.918735 2 1 0 -1.089933 0.910101 -0.261017 3 1 0 -1.090055 -0.681132 -0.657554 4 1 0 1.240139 0.282082 -1.132346 5 1 0 1.240191 0.839586 0.810460 6 1 0 1.240149 -1.121696 0.321860 7 7 0 -0.717412 0.000002 -0.000010 8 5 0 0.914245 -0.000003 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 74.0205157 18.0122252 18.0121693 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7775845548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2490616601 A.U. after 12 cycles Convg = 0.4563D-08 -V/T = 2.0050 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 0.000209019 0.000603900 -0.000005651 2 1 0.000205813 -0.000300548 -0.000530870 3 1 0.000219796 -0.000309286 0.000528035 4 1 -0.000710716 0.000915848 0.000001303 5 1 -0.000718378 -0.000463028 0.000803015 6 1 -0.000711064 -0.000467110 -0.000797861 7 7 -0.006950926 0.000017838 -0.000003130 8 5 0.008456455 0.000002385 0.000005158 ------------------------------------------------------------------- Cartesian Forces: Max 0.008456455 RMS 0.002283570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006316296 RMS 0.001292742 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= -9.14D-04 DEPred=-7.56D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 7.61D-02 DXNew= 1.2016D+00 2.2839D-01 Trust test= 1.21D+00 RLast= 7.61D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05793 0.05794 0.06828 0.06828 Eigenvalues --- 0.11211 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16299 0.21479 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37027 0.44984 RFO step: Lambda=-1.73435523D-04 EMin= 8.94965562D-03 Quartic linear search produced a step of 0.30375. Iteration 1 RMS(Cart)= 0.00648802 RMS(Int)= 0.00006155 Iteration 2 RMS(Cart)= 0.00004604 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92270 0.00048 0.00550 -0.00515 0.00035 1.92305 R2 1.92267 0.00049 0.00549 -0.00511 0.00038 1.92305 R3 1.92267 0.00049 0.00549 -0.00512 0.00036 1.92303 R4 2.28958 -0.00107 0.00564 -0.00407 0.00157 2.29115 R5 2.28963 -0.00109 0.00562 -0.00411 0.00151 2.29113 R6 2.28962 -0.00108 0.00562 -0.00410 0.00152 2.29114 R7 3.08338 0.00632 0.01511 0.02302 0.03813 3.12151 A1 1.87434 0.00039 0.00163 0.00236 0.00398 1.87833 A2 1.87431 0.00041 0.00161 0.00249 0.00409 1.87840 A3 1.94554 -0.00037 -0.00147 -0.00219 -0.00367 1.94187 A4 1.87438 0.00041 0.00161 0.00243 0.00403 1.87841 A5 1.94565 -0.00037 -0.00152 -0.00221 -0.00374 1.94191 A6 1.94578 -0.00039 -0.00152 -0.00239 -0.00392 1.94186 A7 1.97302 0.00050 0.00388 0.00387 0.00765 1.98066 A8 1.97302 0.00049 0.00389 0.00382 0.00760 1.98062 A9 1.84313 -0.00058 -0.00450 -0.00454 -0.00913 1.83401 A10 1.97301 0.00050 0.00389 0.00387 0.00765 1.98066 A11 1.84317 -0.00060 -0.00452 -0.00463 -0.00924 1.83392 A12 1.84314 -0.00058 -0.00451 -0.00452 -0.00912 1.83402 D1 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D2 -1.04726 0.00000 -0.00001 0.00002 0.00002 -1.04724 D3 1.04713 0.00000 -0.00001 0.00003 0.00002 1.04715 D4 -1.04735 0.00000 0.00003 0.00003 0.00006 -1.04730 D5 1.04705 0.00000 0.00002 0.00002 0.00005 1.04710 D6 3.14144 0.00000 0.00002 0.00003 0.00005 3.14150 D7 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04714 D8 3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14154 D9 -1.04722 0.00000 -0.00001 -0.00002 -0.00002 -1.04725 Item Value Threshold Converged? Maximum Force 0.006316 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.024012 0.001800 NO RMS Displacement 0.006468 0.001200 NO Predicted change in Energy=-1.326299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.277247 1.489373 -0.000028 2 1 0 -3.277193 0.066860 -0.821352 3 1 0 -3.277176 0.066810 0.821284 4 1 0 -0.940842 -0.629539 0.000078 5 1 0 -0.941014 1.126420 -1.013851 6 1 0 -0.940941 1.126505 1.013816 7 7 0 -2.908188 0.541019 -0.000018 8 5 0 -1.256355 0.541110 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642594 0.000000 3 H 1.642631 1.642636 0.000000 4 H 3.154136 2.572597 2.572496 0.000000 5 H 2.572461 2.572441 3.154068 2.027670 0.000000 6 H 2.572524 3.154165 2.572550 2.027648 2.027668 7 N 1.017634 1.017634 1.017626 2.289248 2.289175 8 B 2.232310 2.232340 2.232299 1.212422 1.212416 6 7 8 6 H 0.000000 7 N 2.289260 0.000000 8 B 1.212421 1.651833 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 -1.094228 0.464136 0.827027 2 1 0 -1.094270 0.484167 -0.815445 3 1 0 -1.094200 -0.948317 -0.011553 4 1 0 1.242073 -0.572981 -1.020853 5 1 0 1.241954 1.170613 0.014194 6 1 0 1.242092 -0.597571 1.006646 7 7 0 -0.725215 -0.000013 -0.000001 8 5 0 0.926617 0.000009 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6393004 17.7167795 17.7166898 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5767477529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2492341384 A.U. after 12 cycles Convg = 0.5995D-08 -V/T = 2.0053 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 0.000196762 0.000077474 -0.000000008 2 1 0.000196642 -0.000041742 -0.000066205 3 1 0.000200262 -0.000040755 0.000068848 4 1 -0.000469455 0.001625386 -0.000001042 5 1 -0.000463169 -0.000812190 0.001410436 6 1 -0.000469928 -0.000811003 -0.001407029 7 7 -0.002725408 0.000000008 0.000011065 8 5 0.003534295 0.000002821 -0.000016065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534295 RMS 0.001092390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131742 RMS 0.000691010 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= -1.72D-04 DEPred=-1.33D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.2016D+00 1.3347D-01 Trust test= 1.30D+00 RLast= 4.45D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05831 0.05832 0.06917 0.06917 Eigenvalues --- 0.09047 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16259 0.19768 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.34738 0.46421 RFO step: Lambda=-3.41030662D-05 EMin= 8.94964907D-03 Quartic linear search produced a step of 0.50432. Iteration 1 RMS(Cart)= 0.00353753 RMS(Int)= 0.00002000 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00001886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92305 0.00000 0.00018 0.00000 0.00018 1.92323 R2 1.92305 0.00000 0.00019 -0.00001 0.00018 1.92323 R3 1.92303 0.00000 0.00018 -0.00001 0.00017 1.92321 R4 2.29115 -0.00169 0.00079 -0.00538 -0.00459 2.28656 R5 2.29113 -0.00169 0.00076 -0.00538 -0.00462 2.28652 R6 2.29114 -0.00169 0.00077 -0.00537 -0.00460 2.28655 R7 3.12151 0.00213 0.01923 0.00259 0.02182 3.14333 A1 1.87833 0.00020 0.00201 0.00080 0.00280 1.88113 A2 1.87840 0.00021 0.00206 0.00078 0.00283 1.88123 A3 1.94187 -0.00019 -0.00185 -0.00073 -0.00259 1.93928 A4 1.87841 0.00020 0.00203 0.00076 0.00278 1.88119 A5 1.94191 -0.00019 -0.00189 -0.00075 -0.00265 1.93926 A6 1.94186 -0.00019 -0.00198 -0.00071 -0.00269 1.93917 A7 1.98066 0.00003 0.00386 -0.00053 0.00328 1.98394 A8 1.98062 0.00004 0.00383 -0.00054 0.00325 1.98388 A9 1.83401 -0.00004 -0.00460 0.00060 -0.00404 1.82997 A10 1.98066 0.00003 0.00386 -0.00056 0.00325 1.98392 A11 1.83392 -0.00002 -0.00466 0.00083 -0.00387 1.83006 A12 1.83402 -0.00005 -0.00460 0.00056 -0.00407 1.82995 D1 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14159 D2 -1.04724 0.00000 0.00001 0.00010 0.00011 -1.04714 D3 1.04715 0.00000 0.00001 0.00011 0.00012 1.04727 D4 -1.04730 0.00000 0.00003 0.00005 0.00007 -1.04722 D5 1.04710 0.00000 0.00002 0.00011 0.00013 1.04723 D6 3.14150 0.00000 0.00003 0.00012 0.00014 -3.14155 D7 1.04714 0.00000 -0.00001 0.00002 0.00001 1.04715 D8 3.14154 0.00000 -0.00002 0.00008 0.00007 -3.14158 D9 -1.04725 0.00000 -0.00001 0.00009 0.00008 -1.04717 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.012914 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-3.228554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.279534 1.490432 -0.000068 2 1 0 -3.279451 0.066279 -0.822219 3 1 0 -3.279349 0.066305 0.822239 4 1 0 -0.939361 -0.628444 0.000036 5 1 0 -0.939366 1.125908 -1.012876 6 1 0 -0.939472 1.125918 1.012870 7 7 0 -2.912900 0.541037 -0.000012 8 5 0 -1.249521 0.541124 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644428 0.000000 3 H 1.644483 1.644458 0.000000 4 H 3.156904 2.575803 2.575700 0.000000 5 H 2.575858 2.575880 3.156885 2.025769 0.000000 6 H 2.575811 3.156879 2.575682 2.025739 2.025746 7 N 1.017729 1.017732 1.017719 2.294023 2.294080 8 B 2.241013 2.241003 2.240931 1.209995 1.209972 6 7 8 6 H 0.000000 7 N 2.293999 0.000000 8 B 1.209988 1.663379 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 -1.096462 0.704861 0.636053 2 1 0 -1.096451 0.198430 -0.928451 3 1 0 -1.096347 -0.903309 0.292374 4 1 0 1.243604 -0.868300 -0.783561 5 1 0 1.243687 1.112724 -0.360138 6 1 0 1.243582 -0.244483 1.143735 7 7 0 -0.729876 0.000001 0.000003 8 5 0 0.933503 0.000014 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6577632 17.5560186 17.5559105 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4847984808 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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=4846270. SCF Done: E(RB3LYP) = -83.2492757197 A.U. after 9 cycles Convg = 0.2014D-08 -V/T = 2.0053 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 0.000128021 -0.000261358 0.000006304 2 1 0.000126810 0.000124090 0.000222957 3 1 0.000114268 0.000125188 -0.000227440 4 1 -0.000144187 0.000818553 -0.000003096 5 1 -0.000138159 -0.000400245 0.000703745 6 1 -0.000142212 -0.000404170 -0.000704052 7 7 -0.000333834 0.000005633 -0.000004207 8 5 0.000389293 -0.000007691 0.000005787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818553 RMS 0.000326226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000827667 RMS 0.000288253 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 1 2 3 4 5 6 DE= -4.16D-05 DEPred=-3.23D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.2016D+00 7.7307D-02 Trust test= 1.29D+00 RLast= 2.58D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05858 0.05858 0.06956 0.06956 Eigenvalues --- 0.08374 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16070 0.19032 0.26731 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.29709318D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13502 -0.13502 Iteration 1 RMS(Cart)= 0.00111650 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92323 -0.00029 0.00002 -0.00034 -0.00031 1.92292 R2 1.92323 -0.00028 0.00002 -0.00032 -0.00030 1.92294 R3 1.92321 -0.00028 0.00002 -0.00031 -0.00029 1.92292 R4 2.28656 -0.00083 -0.00062 -0.00246 -0.00308 2.28348 R5 2.28652 -0.00082 -0.00062 -0.00242 -0.00304 2.28347 R6 2.28655 -0.00082 -0.00062 -0.00244 -0.00306 2.28349 R7 3.14333 -0.00004 0.00295 -0.00235 0.00059 3.14392 A1 1.88113 0.00003 0.00038 -0.00010 0.00028 1.88141 A2 1.88123 0.00002 0.00038 -0.00018 0.00020 1.88144 A3 1.93928 -0.00003 -0.00035 0.00011 -0.00024 1.93904 A4 1.88119 0.00002 0.00038 -0.00019 0.00018 1.88137 A5 1.93926 -0.00002 -0.00036 0.00012 -0.00024 1.93902 A6 1.93917 -0.00001 -0.00036 0.00021 -0.00015 1.93902 A7 1.98394 -0.00008 0.00044 -0.00096 -0.00052 1.98342 A8 1.98388 -0.00008 0.00044 -0.00092 -0.00049 1.98339 A9 1.82997 0.00010 -0.00055 0.00117 0.00062 1.83059 A10 1.98392 -0.00008 0.00044 -0.00099 -0.00055 1.98336 A11 1.83006 0.00010 -0.00052 0.00117 0.00065 1.83070 A12 1.82995 0.00010 -0.00055 0.00121 0.00065 1.83060 D1 -3.14159 0.00000 0.00001 -0.00003 -0.00003 3.14157 D2 -1.04714 0.00000 0.00001 -0.00005 -0.00004 -1.04717 D3 1.04727 0.00000 0.00002 -0.00008 -0.00006 1.04721 D4 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04721 D5 1.04723 0.00000 0.00002 -0.00002 0.00000 1.04723 D6 -3.14155 0.00000 0.00002 -0.00005 -0.00003 -3.14158 D7 1.04715 0.00000 0.00000 -0.00003 -0.00002 1.04713 D8 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D9 -1.04717 0.00000 0.00001 -0.00007 -0.00006 -1.04723 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.003340 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-4.064800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.279627 1.490361 -0.000031 2 1 0 -3.279548 0.066302 -0.822157 3 1 0 -3.279526 0.066323 0.822158 4 1 0 -0.939112 -0.626677 0.000035 5 1 0 -0.939091 1.125024 -1.011355 6 1 0 -0.939187 1.125068 1.011322 7 7 0 -2.913279 0.541033 -0.000005 8 5 0 -1.249586 0.541124 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644335 0.000000 3 H 1.644347 1.644315 0.000000 4 H 3.155924 2.575628 2.575592 0.000000 5 H 2.575724 2.575738 3.155987 2.022712 0.000000 6 H 2.575641 3.155934 2.575638 2.022699 2.022676 7 N 1.017563 1.017574 1.017565 2.293661 2.293750 8 B 2.241008 2.241006 2.240999 1.208368 1.208362 6 7 8 6 H 0.000000 7 N 2.293669 0.000000 8 B 1.208369 1.663693 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 -1.096401 0.932386 0.178728 2 1 0 -1.096405 -0.311399 -0.896835 3 1 0 -1.096399 -0.620993 0.718072 4 1 0 1.243978 -1.146948 -0.219839 5 1 0 1.244121 0.763859 -0.883303 6 1 0 1.244005 0.383044 1.103202 7 7 0 -0.730114 0.000010 0.000000 8 5 0 0.933579 -0.000004 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7962663 17.5541861 17.5540961 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4953478827 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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=4846270. SCF Done: E(RB3LYP) = -83.2492798974 A.U. after 9 cycles Convg = 0.5013D-08 -V/T = 2.0052 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 0.000065913 -0.000145023 0.000002977 2 1 0.000065911 0.000089480 0.000136518 3 1 0.000068270 0.000081220 -0.000128440 4 1 -0.000048411 0.000134536 -0.000001056 5 1 -0.000053001 -0.000068704 0.000116384 6 1 -0.000040239 -0.000074161 -0.000115138 7 7 -0.000097603 -0.000019758 -0.000021040 8 5 0.000039160 0.000002410 0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145023 RMS 0.000081142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174995 RMS 0.000075010 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 1 2 3 4 5 6 7 DE= -4.18D-06 DEPred=-4.06D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 5.57D-03 DXNew= 1.2016D+00 1.6720D-02 Trust test= 1.03D+00 RLast= 5.57D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05860 0.05861 0.06949 0.06950 Eigenvalues --- 0.08128 0.15952 0.16000 0.16000 0.16002 Eigenvalues --- 0.16133 0.20196 0.22771 0.31852 0.31856 Eigenvalues --- 0.31861 0.31862 0.44899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.81819603D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23684 -0.26411 0.02727 Iteration 1 RMS(Cart)= 0.00033392 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92292 -0.00016 -0.00008 -0.00028 -0.00036 1.92256 R2 1.92294 -0.00017 -0.00008 -0.00034 -0.00041 1.92252 R3 1.92292 -0.00017 -0.00007 -0.00030 -0.00038 1.92254 R4 2.28348 -0.00014 -0.00060 -0.00003 -0.00064 2.28285 R5 2.28347 -0.00014 -0.00059 -0.00004 -0.00063 2.28284 R6 2.28349 -0.00014 -0.00060 -0.00003 -0.00063 2.28286 R7 3.14392 -0.00010 -0.00045 -0.00006 -0.00051 3.14341 A1 1.88141 0.00000 -0.00001 0.00005 0.00004 1.88145 A2 1.88144 0.00001 -0.00003 0.00006 0.00003 1.88147 A3 1.93904 -0.00001 0.00001 -0.00011 -0.00010 1.93894 A4 1.88137 0.00001 -0.00003 0.00016 0.00013 1.88150 A5 1.93902 0.00000 0.00002 -0.00002 0.00000 1.93902 A6 1.93902 -0.00001 0.00004 -0.00013 -0.00009 1.93893 A7 1.98342 0.00001 -0.00021 0.00025 0.00004 1.98346 A8 1.98339 0.00001 -0.00020 0.00021 0.00001 1.98340 A9 1.83059 -0.00001 0.00026 -0.00030 -0.00004 1.83056 A10 1.98336 0.00001 -0.00022 0.00028 0.00006 1.98343 A11 1.83070 -0.00003 0.00026 -0.00041 -0.00015 1.83055 A12 1.83060 0.00000 0.00027 -0.00021 0.00005 1.83065 D1 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D2 -1.04717 0.00000 -0.00001 -0.00005 -0.00006 -1.04723 D3 1.04721 0.00000 -0.00002 -0.00002 -0.00004 1.04718 D4 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D5 1.04723 0.00000 0.00000 -0.00007 -0.00008 1.04715 D6 -3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D7 1.04713 0.00000 -0.00001 0.00007 0.00007 1.04720 D8 3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14159 D9 -1.04723 0.00000 -0.00002 0.00007 0.00005 -1.04718 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.601134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0176 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.0176 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.0176 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.2084 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2084 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2084 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6637 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.7966 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.7985 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0986 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.7946 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0978 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0977 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.6415 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.6398 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.8852 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.6383 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.8916 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.8857 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9988 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9986 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0007 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0017 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9961 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0012 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.279627 1.490361 -0.000031 2 1 0 -3.279548 0.066302 -0.822157 3 1 0 -3.279526 0.066323 0.822158 4 1 0 -0.939112 -0.626677 0.000035 5 1 0 -0.939091 1.125024 -1.011355 6 1 0 -0.939187 1.125068 1.011322 7 7 0 -2.913279 0.541033 -0.000005 8 5 0 -1.249586 0.541124 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644335 0.000000 3 H 1.644347 1.644315 0.000000 4 H 3.155924 2.575628 2.575592 0.000000 5 H 2.575724 2.575738 3.155987 2.022712 0.000000 6 H 2.575641 3.155934 2.575638 2.022699 2.022676 7 N 1.017563 1.017574 1.017565 2.293661 2.293750 8 B 2.241008 2.241006 2.240999 1.208368 1.208362 6 7 8 6 H 0.000000 7 N 2.293669 0.000000 8 B 1.208369 1.663693 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 -1.096401 0.932386 0.178728 2 1 0 -1.096405 -0.311399 -0.896835 3 1 0 -1.096399 -0.620993 0.718072 4 1 0 1.243978 -1.146948 -0.219839 5 1 0 1.244121 0.763859 -0.883303 6 1 0 1.244005 0.383044 1.103202 7 7 0 -0.730114 0.000010 0.000000 8 5 0 0.933579 -0.000004 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7962663 17.5541861 17.5540961 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39201 -6.67155 -0.95337 -0.55459 -0.55458 Alpha occ. eigenvalues -- -0.51453 -0.35918 -0.27948 -0.27948 Alpha virt. eigenvalues -- -0.00666 0.06704 0.06704 0.12846 0.15378 Alpha virt. eigenvalues -- 0.15696 0.15697 0.26490 0.26490 0.29763 Alpha virt. eigenvalues -- 0.30422 0.30423 0.43409 0.51640 0.54876 Alpha virt. eigenvalues -- 0.54877 0.61153 0.63896 0.63896 0.65242 Alpha virt. eigenvalues -- 0.83317 0.83317 1.08399 1.12529 1.12531 Alpha virt. eigenvalues -- 1.21944 1.21945 1.22963 1.42683 1.44534 Alpha virt. eigenvalues -- 1.60940 1.60942 1.67774 1.68853 1.68853 Alpha virt. eigenvalues -- 1.75250 1.75250 1.84281 2.05395 2.05398 Alpha virt. eigenvalues -- 2.10308 2.12538 2.12539 2.13517 2.35108 Alpha virt. eigenvalues -- 2.35109 2.35190 2.53209 2.53210 2.64449 Alpha virt. eigenvalues -- 2.64449 2.65077 2.72020 2.72020 2.82363 Alpha virt. eigenvalues -- 2.95426 3.07068 3.07072 4.28165 4.66031 Alpha virt. eigenvalues -- 4.66037 14.59678 35.51263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470494 -0.025184 -0.025182 0.006974 -0.004836 -0.004838 2 H -0.025184 0.470508 -0.025186 -0.004838 -0.004838 0.006974 3 H -0.025182 -0.025186 0.470493 -0.004838 0.006972 -0.004839 4 H 0.006974 -0.004838 -0.004838 0.755098 -0.030342 -0.030341 5 H -0.004836 -0.004838 0.006972 -0.030342 0.755075 -0.030347 6 H -0.004838 0.006974 -0.004839 -0.030341 -0.030347 0.755100 7 N 0.361910 0.361906 0.361913 -0.020218 -0.020211 -0.020215 8 B -0.025134 -0.025133 -0.025132 0.424979 0.424987 0.424980 7 8 1 H 0.361910 -0.025134 2 H 0.361906 -0.025133 3 H 0.361913 -0.025132 4 H -0.020218 0.424979 5 H -0.020211 0.424987 6 H -0.020215 0.424980 7 N 6.122190 0.223064 8 B 0.223064 3.655030 Mulliken atomic charges: 1 1 H 0.245798 2 H 0.245792 3 H 0.245798 4 H -0.096474 5 H -0.096460 6 H -0.096473 7 N -0.370338 8 B -0.077642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.367049 8 B -0.367049 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.2144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5183 Y= 0.0000 Z= -0.0001 Tot= 5.5183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7262 YY= -16.2528 ZZ= -16.2530 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3156 YY= 0.1579 ZZ= 0.1577 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3889 YYY= 1.4369 ZZZ= -0.9174 XYY= -8.8070 XXY= -0.0001 XXZ= -0.0001 XZZ= -8.8069 YZZ= -1.4365 YYZ= 0.9171 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.6586 YYYY= -38.6264 ZZZZ= -38.6260 XXXY= 0.0000 XXXZ= 0.0001 YYYX= -0.6359 YYYZ= -0.0002 ZZZX= 0.4060 ZZZY= -0.0001 XXYY= -25.5360 XXZZ= -25.5361 YYZZ= -12.8754 XXYZ= -0.0001 YYXZ= -0.4062 ZZXY= 0.6361 N-N= 4.049534788266D+01 E-N=-2.734833189585D+02 KE= 8.281543867281D+01 1|1|UNPC-CHWS-276|FOpt|RB3LYP|6-311G(d,p)|B1H6N1|FYL10|17-Nov-2012|0|| # opt b3lyp/6-311g(d,p) geom=connectivity||Title Card Required||0,1|H, -3.2796265177,1.4903609819,-0.0000307346|H,-3.2795479554,0.0663015769, -0.8221574399|H,-3.279526127,0.0663228167,0.8221576495|H,-0.9391118871 ,-0.6266768254,0.000035107|H,-0.939090843,1.1250239753,-1.0113546319|H ,-0.9391873293,1.125068336,1.0113218357|N,-2.9132785214,0.5410326675,- 0.0000049453|B,-1.249585899,0.5411242712,-0.0000228406||Version=EM64W- G09RevC.01|State=1-A|HF=-83.2492799|RMSD=5.013e-009|RMSF=8.114e-005|Di pole=-2.1710808,-0.0001274,-0.00002|Quadrupole=-0.2346079,0.1173507,0. 1172572,0.000024,-0.0000187,-0.0000698|PG=C01 [X(B1H6N1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 22:16:59 2012.