Entering Link 1 = C:\G09W\l1.exe PID= 4156. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\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 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.14921 0.47116 0. H -1.14943 -1.09611 -0.90492 H -1.14949 -1.09616 0.90486 H 1.14165 -1.61845 0.00006 H 1.14117 -0.05123 -0.90498 H 1.14119 -0.05115 0.90492 N 0.74615 -0.57377 0. B -0.7541 -0.57377 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 -1.149212 0.471161 0.000000 2 1 0 -1.149434 -1.096112 -0.904922 3 1 0 -1.149493 -1.096157 0.904863 4 1 0 1.141652 -1.618449 0.000060 5 1 0 1.141174 -0.051228 -0.904978 6 1 0 1.141192 -0.051146 0.904921 7 7 0 0.746152 -0.573770 0.000000 8 5 0 -0.754098 -0.573770 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 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 2.164288 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 7 0 0.666793 -0.000004 -0.000041 8 5 0 -0.833457 -0.000009 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 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 41.7274035041 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) = -83.1836754193 A.U. after 11 cycles Convg = 0.6553D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86745 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748013 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321683 8 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 7 8 1 H -0.028924 0.422629 2 H -0.028907 0.422630 3 H -0.028906 0.422636 4 H 0.321677 -0.033096 5 H 0.321686 -0.033125 6 H 0.321683 -0.033125 7 N 6.402937 0.250714 8 B 0.250714 3.638191 Mulliken atomic charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 N -0.531959 8 B -0.057456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371455 8 B -0.371455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0003 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2666 YYYZ= 0.0002 ZZZX= -1.1798 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756667035713D+02 KE= 8.241612091768D+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 -0.011212861 0.052305292 -0.000002509 2 1 -0.011202027 -0.026147668 -0.045292725 3 1 -0.011216069 -0.026149507 0.045295365 4 1 -0.015277955 0.058006407 0.000003067 5 1 -0.015244178 -0.029035612 0.050298241 6 1 -0.015252532 -0.029040997 -0.050292600 7 7 0.096464177 0.000078371 -0.000001650 8 5 -0.017058555 -0.000016286 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464177 RMS 0.034754306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059718185 RMS 0.028229303 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00981572D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059879 RMS(Int)= 0.00110059 Iteration 2 RMS(Cart)= 0.00155188 RMS(Int)= 0.00020303 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21449 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05289 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05966 0.00000 -0.11661 -0.11661 1.99429 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88840 -0.00660 0.00000 -0.02220 -0.02241 1.86599 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02242 1.86596 A3 1.93271 0.00629 0.00000 0.02117 0.02094 1.95365 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02246 1.86597 A5 1.93220 0.00634 0.00000 0.02132 0.02110 1.95331 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A8 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A9 1.93230 -0.00808 0.00000 -0.02716 -0.02755 1.90476 A10 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A11 1.93251 -0.00810 0.00000 -0.02726 -0.02764 1.90487 A12 1.93257 -0.00810 0.00000 -0.02725 -0.02763 1.90494 D1 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D2 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D3 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D4 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D5 1.04715 0.00000 0.00000 0.00002 0.00001 1.04716 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D8 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059718 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124331 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167827 0.533358 0.000004 2 1 0 -1.167933 -1.127218 -0.958790 3 1 0 -1.168010 -1.127264 0.958737 4 1 0 1.162579 -1.552656 0.000057 5 1 0 1.162240 -0.084139 -0.847925 6 1 0 1.162245 -0.084068 0.847866 7 7 0 0.768327 -0.573734 -0.000005 8 5 0 -0.783691 -0.573753 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917498 0.000000 3 H 1.917508 1.917527 0.000000 4 H 3.127658 2.555713 2.555713 0.000000 5 H 2.555288 2.555388 3.127652 1.695765 0.000000 6 H 2.555253 3.127602 2.555511 1.695739 1.695791 7 N 2.230323 2.230406 2.230467 1.055332 1.055386 8 B 1.171859 1.171855 1.171859 2.178582 2.178381 6 7 8 6 H 0.000000 7 N 1.055381 0.000000 8 B 2.178379 1.552017 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 -1.247983 0.239107 1.080964 2 1 0 -1.248112 0.816616 -0.747501 3 1 0 -1.248195 -1.055662 -0.333394 4 1 0 1.082390 -0.211500 -0.955837 5 1 0 1.082076 0.933640 0.294871 6 1 0 1.082076 -0.722110 0.661200 7 7 0 0.688153 -0.000008 -0.000027 8 5 0 -0.863865 -0.000007 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5292027 19.1468284 19.1467066 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 41.3771675798 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) = -83.2156709767 A.U. after 11 cycles Convg = 0.3102D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000930965 0.020431811 -0.000007361 2 1 -0.000947969 -0.010216707 -0.017692399 3 1 -0.000939590 -0.010212279 0.017694826 4 1 -0.008845091 0.024552862 0.000000195 5 1 -0.008824703 -0.012311379 0.021298095 6 1 -0.008829960 -0.012301070 -0.021295017 7 7 0.054427193 0.000062145 -0.000001133 8 5 -0.025108915 -0.000005383 0.000002794 ------------------------------------------------------------------- Cartesian Forces: Max 0.054427193 RMS 0.016949168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027927439 RMS 0.012297400 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28462 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.86494160D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70670. Iteration 1 RMS(Cart)= 0.04351228 RMS(Int)= 0.00174786 Iteration 2 RMS(Cart)= 0.00177287 RMS(Int)= 0.00085081 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21449 0.01961 0.07308 -0.01247 0.06061 2.27511 R2 2.21448 0.01961 0.07306 -0.01240 0.06066 2.27515 R3 2.21449 0.01961 0.07307 -0.01244 0.06064 2.27513 R4 1.99429 -0.02608 -0.08241 -0.00707 -0.08947 1.90481 R5 1.99439 -0.02612 -0.08252 -0.00712 -0.08964 1.90475 R6 1.99438 -0.02611 -0.08252 -0.00709 -0.08961 1.90478 R7 2.93289 0.02793 0.06913 0.03622 0.10535 3.03824 A1 1.86599 -0.00098 -0.01583 0.02000 0.00402 1.87001 A2 1.86596 -0.00097 -0.01584 0.02008 0.00409 1.87005 A3 1.95365 0.00088 0.01480 -0.01862 -0.00397 1.94968 A4 1.86597 -0.00098 -0.01587 0.02016 0.00414 1.87011 A5 1.95331 0.00092 0.01491 -0.01838 -0.00362 1.94968 A6 1.95331 0.00090 0.01490 -0.01847 -0.00373 1.94958 A7 1.91636 0.00643 0.01983 0.03066 0.04854 1.96489 A8 1.91636 0.00644 0.01983 0.03076 0.04862 1.96499 A9 1.90476 -0.00652 -0.01947 -0.03118 -0.05235 1.85241 A10 1.91640 0.00643 0.01984 0.03064 0.04852 1.96492 A11 1.90487 -0.00650 -0.01953 -0.03091 -0.05214 1.85273 A12 1.90494 -0.00652 -0.01952 -0.03111 -0.05233 1.85261 D1 3.14153 0.00000 -0.00001 0.00001 0.00001 3.14154 D2 -1.04734 0.00000 0.00001 0.00001 0.00002 -1.04732 D3 1.04715 0.00000 -0.00001 0.00002 0.00000 1.04715 D4 -1.04716 0.00000 -0.00001 -0.00010 -0.00011 -1.04727 D5 1.04716 0.00000 0.00001 -0.00010 -0.00009 1.04707 D6 -3.14154 0.00000 -0.00001 -0.00010 -0.00011 3.14154 D7 1.04707 0.00000 0.00001 0.00010 0.00011 1.04718 D8 3.14139 0.00001 0.00002 0.00010 0.00012 3.14151 D9 -1.04731 0.00000 0.00000 0.00010 0.00010 -1.04721 Item Value Threshold Converged? Maximum Force 0.027927 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 0.093287 0.001800 NO RMS Displacement 0.043647 0.001200 NO Predicted change in Energy=-8.221483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156817 0.582723 -0.000021 2 1 0 -1.157056 -1.151934 -1.001552 3 1 0 -1.156931 -1.152003 1.001500 4 1 0 1.158529 -1.510103 0.000048 5 1 0 1.158421 -0.105428 -0.811037 6 1 0 1.158311 -0.105334 0.811034 7 7 0 0.785620 -0.573635 -0.000007 8 5 0 -0.822147 -0.573761 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003022 0.000000 3 H 2.003077 2.003052 0.000000 4 H 3.121017 2.548219 2.548038 0.000000 5 H 2.547867 2.548117 3.121132 1.622026 0.000000 6 H 2.547754 3.121180 2.547968 1.622058 1.622071 7 N 2.260582 2.260865 2.260759 1.007984 1.007953 8 B 1.203934 1.203957 1.203947 2.190848 2.190829 6 7 8 6 H 0.000000 7 N 1.007964 0.000000 8 B 2.190765 1.607768 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 -1.234112 0.443165 1.068234 2 1 0 -1.234516 0.703521 -0.917795 3 1 0 -1.234353 -1.146654 -0.150287 4 1 0 1.081058 -0.358906 -0.865006 5 1 0 1.081052 0.928538 0.121633 6 1 0 1.080974 -0.569675 0.743300 7 7 0 0.708228 0.000006 -0.000013 8 5 0 -0.899540 -0.000006 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832653 18.4357381 18.4356741 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 41.2024578542 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) = -83.2234691468 A.U. after 11 cycles Convg = 0.6599D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000275941 0.003495307 0.000006716 2 1 0.000309444 -0.001746303 -0.003018564 3 1 0.000312356 -0.001746424 0.003019122 4 1 0.002651110 -0.009882282 0.000004053 5 1 0.002643629 0.004964469 -0.008579711 6 1 0.002656771 0.004958576 0.008567840 7 7 0.005471601 -0.000054616 -0.000002113 8 5 -0.014320851 0.000011273 0.000002656 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320851 RMS 0.004944817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013423109 RMS 0.004408459 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4436D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06734 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25171 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32661 0.45653 RFO step: Lambda=-1.64290834D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of -0.01412. Iteration 1 RMS(Cart)= 0.01458921 RMS(Int)= 0.00014534 Iteration 2 RMS(Cart)= 0.00018231 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27511 0.00328 -0.00086 0.01927 0.01842 2.29352 R2 2.27515 0.00326 -0.00086 0.01922 0.01836 2.29351 R3 2.27513 0.00326 -0.00086 0.01921 0.01835 2.29348 R4 1.90481 0.01016 0.00126 0.01898 0.02025 1.92506 R5 1.90475 0.01018 0.00127 0.01904 0.02031 1.92506 R6 1.90478 0.01018 0.00127 0.01903 0.02030 1.92507 R7 3.03824 0.01342 -0.00149 0.05238 0.05089 3.08913 A1 1.87001 0.00114 -0.00006 0.00598 0.00591 1.87592 A2 1.87005 0.00113 -0.00006 0.00591 0.00584 1.87589 A3 1.94968 -0.00105 0.00006 -0.00545 -0.00541 1.94427 A4 1.87011 0.00114 -0.00006 0.00587 0.00579 1.87590 A5 1.94968 -0.00107 0.00005 -0.00555 -0.00551 1.94417 A6 1.94958 -0.00105 0.00005 -0.00546 -0.00542 1.94416 A7 1.96489 0.00141 -0.00069 0.01325 0.01244 1.97734 A8 1.96499 0.00141 -0.00069 0.01324 0.01243 1.97741 A9 1.85241 -0.00160 0.00074 -0.01502 -0.01439 1.83802 A10 1.96492 0.00143 -0.00069 0.01325 0.01243 1.97735 A11 1.85273 -0.00166 0.00074 -0.01540 -0.01477 1.83796 A12 1.85261 -0.00165 0.00074 -0.01536 -0.01473 1.83788 D1 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14143 D2 -1.04732 0.00000 0.00000 -0.00004 -0.00004 -1.04736 D3 1.04715 -0.00001 0.00000 -0.00017 -0.00017 1.04699 D4 -1.04727 0.00000 0.00000 -0.00004 -0.00004 -1.04731 D5 1.04707 0.00001 0.00000 0.00002 0.00002 1.04709 D6 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14144 D7 1.04718 0.00000 0.00000 -0.00014 -0.00014 1.04704 D8 3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14143 D9 -1.04721 -0.00001 0.00000 -0.00020 -0.00020 -1.04741 Item Value Threshold Converged? Maximum Force 0.013423 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.034795 0.001800 NO RMS Displacement 0.014528 0.001200 NO Predicted change in Energy=-8.262863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.161046 0.596912 0.000025 2 1 0 -1.160955 -1.158958 -1.013828 3 1 0 -1.160880 -1.159094 1.013719 4 1 0 1.165814 -1.522157 0.000118 5 1 0 1.165724 -0.099483 -0.821464 6 1 0 1.165695 -0.099322 0.821392 7 7 0 0.794138 -0.573683 0.000000 8 5 0 -0.840560 -0.573690 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027555 0.000000 3 H 2.027593 2.027547 0.000000 4 H 3.147178 2.563953 2.563729 0.000000 5 H 2.563917 2.563773 3.147024 1.642863 0.000000 6 H 2.563807 3.147088 2.563797 1.642848 1.642856 7 N 2.278824 2.278768 2.278690 1.018697 1.018698 8 B 1.213680 1.213674 1.213657 2.219263 2.219195 6 7 8 6 H 0.000000 7 N 1.018704 0.000000 8 B 2.219188 1.634698 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 -1.237187 1.019880 0.574577 2 1 0 -1.237118 -0.012368 -1.170542 3 1 0 -1.236996 -1.007600 0.595940 4 1 0 1.089675 -0.826427 -0.465419 5 1 0 1.089565 0.816342 -0.482998 6 1 0 1.089573 0.010173 0.948458 7 7 0 0.717998 0.000007 -0.000007 8 5 0 -0.916700 -0.000010 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6351864 17.9778341 17.9777458 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 40.7245687280 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) = -83.2244530184 A.U. after 12 cycles Convg = 0.6194D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000729947 -0.001129691 0.000005871 2 1 0.000723391 0.000562894 0.000979092 3 1 0.000715101 0.000565666 -0.000967336 4 1 -0.000245686 -0.000477714 -0.000007038 5 1 -0.000236551 0.000235267 -0.000413888 6 1 -0.000252495 0.000235434 0.000406339 7 7 0.007343183 0.000021606 0.000018507 8 5 -0.008776889 -0.000013463 -0.000021547 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776889 RMS 0.002390851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006608451 RMS 0.001353125 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.26D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2519D+00 2.3498D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21348 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37494 0.45624 RFO step: Lambda=-2.01344871D-04 EMin= 8.94966506D-03 Quartic linear search produced a step of 0.27492. Iteration 1 RMS(Cart)= 0.00675174 RMS(Int)= 0.00005835 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29352 -0.00128 0.00506 -0.00398 0.00108 2.29460 R2 2.29351 -0.00128 0.00505 -0.00397 0.00108 2.29459 R3 2.29348 -0.00127 0.00504 -0.00392 0.00112 2.29460 R4 1.92506 0.00036 0.00557 -0.00537 0.00019 1.92525 R5 1.92506 0.00036 0.00558 -0.00538 0.00021 1.92527 R6 1.92507 0.00034 0.00558 -0.00543 0.00015 1.92522 R7 3.08913 0.00661 0.01399 0.02569 0.03968 3.12881 A1 1.87592 0.00038 0.00163 0.00227 0.00389 1.87981 A2 1.87589 0.00039 0.00161 0.00242 0.00401 1.87990 A3 1.94427 -0.00037 -0.00149 -0.00227 -0.00377 1.94050 A4 1.87590 0.00038 0.00159 0.00238 0.00396 1.87987 A5 1.94417 -0.00035 -0.00152 -0.00213 -0.00365 1.94052 A6 1.94416 -0.00036 -0.00149 -0.00222 -0.00372 1.94043 A7 1.97734 0.00046 0.00342 0.00412 0.00744 1.98477 A8 1.97741 0.00045 0.00342 0.00397 0.00728 1.98469 A9 1.83802 -0.00056 -0.00396 -0.00505 -0.00909 1.82893 A10 1.97735 0.00045 0.00342 0.00409 0.00740 1.98475 A11 1.83796 -0.00054 -0.00406 -0.00478 -0.00893 1.82903 A12 1.83788 -0.00053 -0.00405 -0.00481 -0.00895 1.82894 D1 3.14143 0.00000 -0.00003 0.00005 0.00002 3.14146 D2 -1.04736 0.00000 -0.00001 0.00009 0.00008 -1.04728 D3 1.04699 0.00001 -0.00005 0.00020 0.00015 1.04714 D4 -1.04731 0.00000 -0.00001 -0.00005 -0.00006 -1.04736 D5 1.04709 0.00000 0.00001 -0.00001 0.00000 1.04709 D6 3.14144 0.00000 -0.00003 0.00010 0.00008 3.14151 D7 1.04704 0.00000 -0.00004 0.00003 -0.00001 1.04703 D8 3.14143 0.00000 -0.00002 0.00007 0.00005 3.14148 D9 -1.04741 0.00001 -0.00006 0.00018 0.00012 -1.04728 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024727 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-1.416329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.163669 0.600279 0.000050 2 1 0 -1.163685 -1.160703 -1.016761 3 1 0 -1.163621 -1.160751 1.016685 4 1 0 1.170225 -1.523605 0.000062 5 1 0 1.170201 -0.098726 -0.822723 6 1 0 1.170073 -0.098584 0.822670 7 7 0 0.802051 -0.573657 0.000001 8 5 0 -0.853645 -0.573728 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033460 0.000000 3 H 2.033415 2.033445 0.000000 4 H 3.155622 2.571529 2.571385 0.000000 5 H 2.571481 2.571472 3.155637 1.645374 0.000000 6 H 2.571277 3.155634 2.571375 1.645409 1.645393 7 N 2.289581 2.289660 2.289583 1.018801 1.018807 8 B 1.214252 1.214243 1.214252 2.235692 2.235708 6 7 8 6 H 0.000000 7 N 1.018783 0.000000 8 B 2.235631 1.655696 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 -1.239489 0.770765 -0.885571 2 1 0 -1.239594 -1.152299 -0.224673 3 1 0 -1.239501 0.381606 1.110257 4 1 0 1.094315 -0.623580 0.716649 5 1 0 1.094340 -0.308862 -0.898346 6 1 0 1.094235 0.932439 0.181695 7 7 0 0.726181 -0.000001 0.000003 8 5 0 -0.929515 -0.000013 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2886502 17.6694062 17.6692980 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 40.5185099443 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) = -83.2246401705 A.U. after 12 cycles Convg = 0.4396D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000469818 -0.001717572 -0.000004027 2 1 0.000478768 0.000856494 0.001479862 3 1 0.000461640 0.000851041 -0.001491250 4 1 -0.000195149 -0.000011210 0.000007799 5 1 -0.000193740 0.000011407 0.000003435 6 1 -0.000188690 0.000009544 0.000024672 7 7 0.002795270 -0.000005244 -0.000038004 8 5 -0.003627917 0.000005541 0.000017514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627917 RMS 0.001128683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002217691 RMS 0.000721924 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.42D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.2519D+00 1.3656D-01 Trust test= 1.32D+00 RLast= 4.55D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09188 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19486 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35045 0.46953 RFO step: Lambda=-3.46731448D-05 EMin= 8.94966542D-03 Quartic linear search produced a step of 0.46850. Iteration 1 RMS(Cart)= 0.00359850 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29460 -0.00178 0.00051 -0.00544 -0.00494 2.28967 R2 2.29459 -0.00178 0.00050 -0.00543 -0.00493 2.28966 R3 2.29460 -0.00178 0.00053 -0.00545 -0.00492 2.28968 R4 1.92525 -0.00006 0.00009 -0.00002 0.00007 1.92533 R5 1.92527 -0.00007 0.00010 -0.00005 0.00005 1.92531 R6 1.92522 -0.00005 0.00007 0.00006 0.00013 1.92535 R7 3.12881 0.00222 0.01859 0.00229 0.02088 3.14969 A1 1.87981 0.00018 0.00182 0.00061 0.00242 1.88224 A2 1.87990 0.00018 0.00188 0.00043 0.00230 1.88220 A3 1.94050 -0.00017 -0.00177 -0.00047 -0.00225 1.93825 A4 1.87987 0.00017 0.00186 0.00045 0.00230 1.88217 A5 1.94052 -0.00016 -0.00171 -0.00045 -0.00216 1.93835 A6 1.94043 -0.00017 -0.00174 -0.00048 -0.00222 1.93821 A7 1.98477 0.00002 0.00349 -0.00079 0.00266 1.98744 A8 1.98469 0.00002 0.00341 -0.00068 0.00269 1.98739 A9 1.82893 -0.00002 -0.00426 0.00099 -0.00330 1.82563 A10 1.98475 0.00002 0.00347 -0.00079 0.00264 1.98739 A11 1.82903 -0.00004 -0.00418 0.00075 -0.00346 1.82557 A12 1.82894 -0.00001 -0.00419 0.00105 -0.00317 1.82576 D1 3.14146 0.00000 0.00001 0.00004 0.00005 3.14150 D2 -1.04728 0.00000 0.00004 -0.00005 -0.00002 -1.04730 D3 1.04714 -0.00001 0.00007 -0.00013 -0.00005 1.04709 D4 -1.04736 0.00001 -0.00003 0.00019 0.00016 -1.04720 D5 1.04709 0.00000 0.00000 0.00010 0.00010 1.04718 D6 3.14151 0.00000 0.00004 0.00002 0.00006 3.14157 D7 1.04703 0.00000 0.00000 0.00014 0.00013 1.04716 D8 3.14148 0.00000 0.00002 0.00005 0.00007 3.14155 D9 -1.04728 0.00000 0.00006 -0.00003 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-3.556406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165579 0.598776 0.000026 2 1 0 -1.165469 -1.159979 -1.015419 3 1 0 -1.165625 -1.159995 1.015405 4 1 0 1.172702 -1.524464 0.000026 5 1 0 1.172708 -0.098249 -0.823456 6 1 0 1.172633 -0.098189 0.823392 7 7 0 0.806652 -0.573655 -0.000043 8 5 0 -0.860091 -0.573720 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030850 0.000000 3 H 2.030830 2.030824 0.000000 4 H 3.158434 2.575077 2.575190 0.000000 5 H 2.575180 2.575110 3.158563 1.646879 0.000000 6 H 2.575058 3.158377 2.575219 1.646874 1.646849 7 N 2.294404 2.294347 2.294517 1.018838 1.018831 8 B 1.211640 1.211634 1.211648 2.244139 2.244203 6 7 8 6 H 0.000000 7 N 1.018850 0.000000 8 B 2.244115 1.666743 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 -1.241495 1.156925 -0.190576 2 1 0 -1.241424 -0.743483 -0.906677 3 1 0 -1.241667 -0.413437 1.097148 4 1 0 1.096687 -0.938176 0.154621 5 1 0 1.096794 0.335239 -0.889709 6 1 0 1.096649 0.602954 0.735234 7 7 0 0.730681 -0.000005 0.000004 8 5 0 -0.936062 0.000003 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3500956 17.5137808 17.5137135 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 40.4322921965 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) = -83.2246840896 A.U. after 9 cycles Convg = 0.5787D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000185766 -0.000771265 -0.000002889 2 1 0.000173419 0.000389049 0.000667924 3 1 0.000183686 0.000392356 -0.000671809 4 1 -0.000142062 0.000243533 -0.000000765 5 1 -0.000141421 -0.000129095 0.000207963 6 1 -0.000139382 -0.000132665 -0.000217085 7 7 0.000539580 0.000012598 0.000018978 8 5 -0.000659587 -0.000004511 -0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771265 RMS 0.000345582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000798141 RMS 0.000277740 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.39D-05 DEPred=-3.56D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.2519D+00 7.3126D-02 Trust test= 1.23D+00 RLast= 2.44D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08315 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16113 0.18867 0.27820 0.31853 0.31855 Eigenvalues --- 0.31856 0.31861 0.47969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.06748418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23244 -0.23244 Iteration 1 RMS(Cart)= 0.00100100 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28967 -0.00080 -0.00115 -0.00186 -0.00301 2.28666 R2 2.28966 -0.00079 -0.00115 -0.00185 -0.00300 2.28666 R3 2.28968 -0.00080 -0.00114 -0.00188 -0.00302 2.28666 R4 1.92533 -0.00028 0.00002 -0.00047 -0.00046 1.92487 R5 1.92531 -0.00028 0.00001 -0.00046 -0.00045 1.92486 R6 1.92535 -0.00029 0.00003 -0.00051 -0.00048 1.92487 R7 3.14969 0.00012 0.00485 -0.00235 0.00250 3.15219 A1 1.88224 0.00004 0.00056 -0.00012 0.00045 1.88268 A2 1.88220 0.00004 0.00053 -0.00008 0.00045 1.88266 A3 1.93825 -0.00004 -0.00052 0.00006 -0.00047 1.93779 A4 1.88217 0.00004 0.00054 -0.00002 0.00052 1.88269 A5 1.93835 -0.00004 -0.00050 0.00002 -0.00048 1.93787 A6 1.93821 -0.00003 -0.00052 0.00012 -0.00040 1.93781 A7 1.98744 -0.00003 0.00062 -0.00055 0.00006 1.98750 A8 1.98739 -0.00002 0.00063 -0.00053 0.00009 1.98748 A9 1.82563 0.00002 -0.00077 0.00063 -0.00014 1.82549 A10 1.98739 -0.00002 0.00061 -0.00052 0.00009 1.98748 A11 1.82557 0.00004 -0.00080 0.00078 -0.00003 1.82555 A12 1.82576 0.00002 -0.00074 0.00059 -0.00014 1.82562 D1 3.14150 0.00000 0.00001 0.00004 0.00005 3.14156 D2 -1.04730 0.00000 0.00000 0.00005 0.00005 -1.04725 D3 1.04709 0.00000 -0.00001 0.00009 0.00008 1.04717 D4 -1.04720 0.00000 0.00004 -0.00005 -0.00001 -1.04721 D5 1.04718 0.00000 0.00002 -0.00004 -0.00002 1.04717 D6 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D7 1.04716 0.00000 0.00003 0.00002 0.00006 1.04722 D8 3.14155 0.00000 0.00002 0.00004 0.00005 -3.14158 D9 -1.04725 0.00000 0.00001 0.00008 0.00008 -1.04717 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-3.977785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165699 0.597260 -0.000008 2 1 0 -1.165669 -1.159239 -1.014119 3 1 0 -1.165733 -1.159227 1.014099 4 1 0 1.172846 -1.524384 0.000016 5 1 0 1.172836 -0.098266 -0.823391 6 1 0 1.172794 -0.098249 0.823370 7 7 0 0.807310 -0.573636 -0.000018 8 5 0 -0.860757 -0.573733 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575006 0.000000 5 H 2.574968 2.575005 3.157675 1.646758 0.000000 6 H 2.574924 3.157606 2.575026 1.646746 1.646761 7 N 2.294289 2.294336 2.294395 1.018596 1.018592 8 B 1.210047 1.210048 1.210049 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244852 1.668067 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 -1.241668 0.361205 -1.113916 2 1 0 -1.241737 -1.145270 0.244113 3 1 0 -1.241823 0.784049 0.869732 4 1 0 1.096745 -0.293242 0.904422 5 1 0 1.096833 -0.636592 -0.706145 6 1 0 1.096773 0.929872 -0.198195 7 7 0 0.731268 -0.000001 0.000003 8 5 0 -0.936799 -0.000003 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681051 17.4993476 17.4993404 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 40.4350625440 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) = -83.2246895690 A.U. after 10 cycles Convg = 0.5585D-09 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027002 -0.000116154 -0.000007508 2 1 0.000040422 0.000056238 0.000095933 3 1 0.000045483 0.000058210 -0.000101396 4 1 -0.000044090 0.000100728 0.000006626 5 1 -0.000054049 -0.000045742 0.000082757 6 1 -0.000049747 -0.000044784 -0.000082063 7 7 0.000044662 -0.000020744 0.000002806 8 5 -0.000009682 0.000012248 0.000002845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116154 RMS 0.000058421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124193 RMS 0.000057030 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.48D-06 DEPred=-3.98D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 5.95D-03 DXNew= 1.2519D+00 1.7856D-02 Trust test= 1.38D+00 RLast= 5.95D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08112 0.15915 0.16000 0.16000 0.16003 Eigenvalues --- 0.16118 0.19792 0.23575 0.31853 0.31855 Eigenvalues --- 0.31856 0.31862 0.45659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.70609254D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27895 -0.34390 0.06495 Iteration 1 RMS(Cart)= 0.00030428 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28666 -0.00012 -0.00052 0.00002 -0.00050 2.28616 R2 2.28666 -0.00012 -0.00052 0.00002 -0.00050 2.28616 R3 2.28666 -0.00012 -0.00052 0.00000 -0.00052 2.28614 R4 1.92487 -0.00011 -0.00013 -0.00012 -0.00025 1.92462 R5 1.92486 -0.00011 -0.00013 -0.00011 -0.00024 1.92462 R6 1.92487 -0.00011 -0.00014 -0.00010 -0.00024 1.92463 R7 3.15219 -0.00010 -0.00066 0.00000 -0.00066 3.15153 A1 1.88268 0.00001 -0.00003 0.00013 0.00010 1.88278 A2 1.88266 0.00001 -0.00002 0.00007 0.00005 1.88270 A3 1.93779 0.00000 0.00002 0.00000 0.00002 1.93781 A4 1.88269 0.00001 -0.00001 0.00007 0.00006 1.88275 A5 1.93787 -0.00002 0.00001 -0.00015 -0.00014 1.93773 A6 1.93781 -0.00001 0.00003 -0.00011 -0.00007 1.93774 A7 1.98750 0.00000 -0.00015 0.00010 -0.00006 1.98744 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A9 1.82549 0.00001 0.00017 0.00000 0.00017 1.82567 A10 1.98748 0.00001 -0.00014 0.00015 0.00001 1.98749 A11 1.82555 -0.00001 0.00022 -0.00025 -0.00003 1.82552 A12 1.82562 -0.00003 0.00017 -0.00028 -0.00011 1.82551 D1 3.14156 0.00000 0.00001 -0.00004 -0.00002 3.14153 D2 -1.04725 0.00000 0.00002 -0.00004 -0.00002 -1.04727 D3 1.04717 0.00000 0.00003 -0.00010 -0.00007 1.04710 D4 -1.04721 0.00000 -0.00001 0.00003 0.00002 -1.04719 D5 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 D6 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D7 1.04722 0.00000 0.00001 -0.00005 -0.00005 1.04717 D8 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14156 D9 -1.04717 0.00000 0.00002 -0.00012 -0.00010 -1.04727 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.649831D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8698 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8683 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0271 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.87 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0319 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0285 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8754 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8742 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5931 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5962 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.6001 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.998 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0028 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9984 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.001 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9983 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9994 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0012 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0005 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165699 0.597260 -0.000008 2 1 0 -1.165669 -1.159239 -1.014119 3 1 0 -1.165733 -1.159227 1.014099 4 1 0 1.172846 -1.524384 0.000016 5 1 0 1.172836 -0.098266 -0.823391 6 1 0 1.172794 -0.098249 0.823370 7 7 0 0.807310 -0.573636 -0.000018 8 5 0 -0.860757 -0.573733 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575006 0.000000 5 H 2.574968 2.575005 3.157675 1.646758 0.000000 6 H 2.574924 3.157606 2.575026 1.646746 1.646761 7 N 2.294289 2.294336 2.294395 1.018596 1.018592 8 B 1.210047 1.210048 1.210049 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244852 1.668067 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 -1.241668 0.361205 -1.113916 2 1 0 -1.241737 -1.145270 0.244113 3 1 0 -1.241823 0.784049 0.869732 4 1 0 1.096745 -0.293242 0.904422 5 1 0 1.096833 -0.636592 -0.706145 6 1 0 1.096773 0.929872 -0.198195 7 7 0 0.731268 -0.000001 0.000003 8 5 0 -0.936799 -0.000003 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681051 17.4993476 17.4993404 ********************************************************************** 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 -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766721 -0.020034 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020034 0.766707 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020040 0.766701 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418959 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418965 7 N -0.027551 -0.027548 -0.027541 0.338484 0.338490 0.338487 8 B 0.417342 0.417344 0.417344 -0.017536 -0.017532 -0.017535 7 8 1 H -0.027551 0.417342 2 H -0.027548 0.417344 3 H -0.027541 0.417344 4 H 0.338484 -0.017536 5 H 0.338490 -0.017532 6 H 0.338487 -0.017535 7 N 6.475916 0.182847 8 B 0.182847 3.582106 Mulliken atomic charges: 1 1 H -0.116961 2 H -0.116952 3 H -0.116948 4 H 0.302273 5 H 0.302276 6 H 0.302275 7 N -0.591585 8 B 0.035621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0001 Z= 0.0002 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3935 YYY= 1.2863 ZZZ= 0.9384 XYY= 8.1087 XXY= -0.0001 XXZ= -0.0001 XZZ= 8.1087 YZZ= -1.2861 YYZ= -0.9377 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2964 XXXY= -0.0001 XXXZ= -0.0003 YYYX= 0.6337 YYYZ= 0.0001 ZZZX= 0.4620 ZZZY= 0.0001 XXYY= -23.5233 XXZZ= -23.5234 YYZZ= -11.4322 XXYZ= 0.0003 YYXZ= -0.4622 ZZXY= -0.6337 N-N= 4.043506254405D+01 E-N=-2.729566952322D+02 KE= 8.236640872987D+01 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YC5410|24-Jan-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisation||0,1|H,- 1.1656985115,0.5972595593,-0.0000076247|H,-1.1656693414,-1.1592393029, -1.014118966|H,-1.1657326243,-1.1592266882,1.0140990386|H,1.1728463471 ,-1.5243839939,0.0000162036|H,1.1728364959,-0.0982657242,-0.8233913046 |H,1.1727943691,-0.0982491597,0.8233696149|N,0.8073100435,-0.573636425 4,-0.0000181376|B,-0.8607566584,-0.573733105,-0.0000048242||Version=EM 64W-G09RevC.01|State=1-A|HF=-83.2246896|RMSD=5.585e-010|RMSF=5.842e-00 5|Dipole=2.1894742,0.000079,0.0000177|Quadrupole=-0.2643092,0.132104,0 .1322052,0.0000472,-0.0000298,-0.0000385|PG=C01 [X(B1H6N1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 19:11:56 2013.