Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- NH3BH3 fluorine MWT Optimisation B3LYP/6-31G (dp) ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.60823 1.29083 0. H -3.60845 -0.27644 -0.90492 H -3.60851 -0.27649 0.90486 H -1.31736 -0.79878 0.00006 H -1.31784 0.76844 -0.90498 N -3.21311 0.2459 0. B -1.71286 0.2459 0. F -1.1966 0.9289 1.18261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1171 estimate D2E/DX2 ! ! R2 R(2,6) 1.1171 estimate D2E/DX2 ! ! R3 R(3,6) 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) 1.5002 estimate D2E/DX2 ! ! R7 R(7,8) 1.46 estimate D2E/DX2 ! ! A1 A(1,6,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,6,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,6,7) 110.7128 estimate D2E/DX2 ! ! A4 A(2,6,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,6,7) 110.7248 estimate D2E/DX2 ! ! A6 A(3,6,7) 110.7282 estimate D2E/DX2 ! ! A7 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,7,6) 110.7359 estimate D2E/DX2 ! ! A9 A(4,7,8) 108.1957 estimate D2E/DX2 ! ! A10 A(5,7,6) 110.7071 estimate D2E/DX2 ! ! A11 A(5,7,8) 108.1987 estimate D2E/DX2 ! ! A12 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! D1 D(1,6,7,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,6,7,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,6,7,8) 59.992 estimate D2E/DX2 ! ! D4 D(2,6,7,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,6,7,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,6,7,8) 179.9866 estimate D2E/DX2 ! ! D7 D(3,6,7,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,6,7,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,6,7,8) -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 -3.608229 1.290833 0.000000 2 1 0 -3.608451 -0.276440 -0.904922 3 1 0 -3.608510 -0.276485 0.904863 4 1 0 -1.317365 -0.798777 0.000060 5 1 0 -1.317843 0.768444 -0.904978 6 7 0 -3.213115 0.245902 0.000000 7 5 0 -1.712865 0.245902 0.000000 8 9 0 -1.196599 0.928904 1.182615 --------------------------------------------------------------------- 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 N 1.117137 1.117146 1.117140 2.164537 2.164276 7 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 F 2.710264 3.409941 2.710613 2.097117 2.097258 6 7 8 6 N 0.000000 7 B 1.500250 0.000000 8 F 2.435448 1.460000 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.215020 -0.853009 0.904886 2 1 0 -2.036428 0.481903 0.000161 3 1 0 -1.215381 -0.853050 -0.904883 4 1 0 0.188767 1.237207 -0.904786 5 1 0 0.188377 1.237020 0.904987 6 7 0 -1.152265 -0.200939 -0.000024 7 5 0 0.125591 0.585085 -0.000064 8 9 0 1.280843 -0.307659 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 35.7597438 8.4339125 7.4923048 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.9234957002 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.39D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.478970508 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.57975 -14.45018 -6.69534 -1.06537 -0.94038 Alpha occ. eigenvalues -- -0.54407 -0.54289 -0.53279 -0.40613 -0.34938 Alpha occ. eigenvalues -- -0.34477 -0.28771 -0.23553 Alpha virt. eigenvalues -- -0.00804 0.05228 0.05764 0.17775 0.25928 Alpha virt. eigenvalues -- 0.27500 0.30690 0.43733 0.46675 0.54227 Alpha virt. eigenvalues -- 0.59224 0.68143 0.69752 0.71333 0.74411 Alpha virt. eigenvalues -- 0.74653 0.81128 0.94444 1.05543 1.16459 Alpha virt. eigenvalues -- 1.16940 1.20435 1.40318 1.41378 1.43911 Alpha virt. eigenvalues -- 1.57358 1.57498 1.70396 1.81305 1.82829 Alpha virt. eigenvalues -- 1.88027 1.94170 1.96556 1.99980 2.01504 Alpha virt. eigenvalues -- 2.02480 2.06514 2.18280 2.24464 2.31508 Alpha virt. eigenvalues -- 2.40780 2.42418 2.57148 2.65327 2.69530 Alpha virt. eigenvalues -- 2.71896 2.81904 2.83063 2.92483 3.03459 Alpha virt. eigenvalues -- 3.24369 3.25958 3.35355 3.47734 3.62821 Alpha virt. eigenvalues -- 4.05294 4.37894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.443192 -0.016161 -0.023302 0.006797 -0.007234 0.305742 2 H -0.016161 0.426147 -0.016161 0.001437 0.001438 0.301640 3 H -0.023302 -0.016161 0.443260 -0.007228 0.006804 0.305703 4 H 0.006797 0.001437 -0.007228 0.918047 -0.066143 -0.039369 5 H -0.007234 0.001438 0.006804 -0.066143 0.918274 -0.039375 6 N 0.305742 0.301640 0.305703 -0.039369 -0.039375 6.568057 7 B -0.018558 -0.007709 -0.018563 0.374911 0.374793 0.175993 8 F 0.001706 0.001286 0.001706 -0.037606 -0.037596 -0.029242 7 8 1 H -0.018558 0.001706 2 H -0.007709 0.001286 3 H -0.018563 0.001706 4 H 0.374911 -0.037606 5 H 0.374793 -0.037596 6 N 0.175993 -0.029242 7 B 3.427063 0.376200 8 F 0.376200 9.112146 Mulliken charges: 1 1 H 0.307818 2 H 0.308084 3 H 0.307783 4 H -0.150845 5 H -0.150962 6 N -0.549148 7 B 0.315870 8 F -0.388599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 6 N 0.374536 7 B 0.014063 8 F -0.388599 Electronic spatial extent (au): = 190.1421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1524 Y= -2.1525 Z= -0.0002 Tot= 6.5181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2386 YY= -19.5229 ZZ= -18.3901 XY= 1.1955 XZ= -0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4786 YY= -1.8057 ZZ= -0.6729 XY= 1.1955 XZ= -0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2780 YYY= -11.6400 ZZZ= -0.0008 XYY= -1.8328 XXY= -0.3395 XXZ= -0.0001 XZZ= -1.6487 YZZ= -6.5098 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.5822 YYYY= -59.9805 ZZZZ= -32.5267 XXXY= -6.5687 XXXZ= 0.0001 YYYX= -1.4786 YYYZ= -0.0014 ZZZX= 0.0005 ZZZY= -0.0017 XXYY= -27.4397 XXZZ= -24.6744 YYZZ= -15.2050 XXYZ= 0.0014 YYXZ= 0.0004 ZZXY= 1.6725 N-N= 7.592349570018D+01 E-N=-5.822531701585D+02 KE= 1.809573145726D+02 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 0.015811169 -0.055724180 0.001441371 2 1 0.019192105 0.028717347 0.049752947 3 1 0.015826799 0.029102513 -0.047531663 4 1 0.006539308 -0.055721829 -0.000051727 5 1 0.006511186 0.027772653 -0.048213988 6 7 -0.096016072 0.001873991 0.003241784 7 5 0.054484443 0.029011346 0.050071477 8 9 -0.022348938 -0.005031840 -0.008710202 ------------------------------------------------------------------- Cartesian Forces: Max 0.096016072 RMS 0.036979422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060520560 RMS 0.027175694 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 0.05928 0.05929 0.06191 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22313 0.31852 0.31855 0.31856 0.31856 Eigenvalues --- 0.31866 0.32351 0.36964 RFO step: Lambda=-5.77441120D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05951409 RMS(Int)= 0.00198830 Iteration 2 RMS(Cart)= 0.00225899 RMS(Int)= 0.00072500 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00072499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05771 0.00000 -0.11313 -0.11313 1.99795 R2 2.11110 -0.06052 0.00000 -0.11864 -0.11864 1.99246 R3 2.11109 -0.05771 0.00000 -0.11312 -0.11312 1.99796 R4 2.11090 0.05443 0.00000 0.10666 0.10666 2.21756 R5 2.11115 0.05435 0.00000 0.10655 0.10655 2.21770 R6 2.83506 0.04519 0.00000 0.08742 0.08742 2.92249 R7 2.75900 -0.01731 0.00000 -0.02988 -0.02988 2.72912 A1 1.88829 -0.00341 0.00000 -0.01110 -0.01116 1.87713 A2 1.88831 -0.00606 0.00000 -0.02143 -0.02156 1.86675 A3 1.93230 0.00544 0.00000 0.01818 0.01808 1.95038 A4 1.88832 -0.00341 0.00000 -0.01111 -0.01117 1.87716 A5 1.93251 0.00146 0.00000 0.00541 0.00535 1.93786 A6 1.93257 0.00543 0.00000 0.01816 0.01806 1.95063 A7 1.88840 0.01401 0.00000 0.05056 0.04975 1.93815 A8 1.93271 -0.01133 0.00000 -0.04154 -0.04278 1.88993 A9 1.88837 0.01930 0.00000 0.05627 0.05436 1.94274 A10 1.93220 -0.01129 0.00000 -0.04136 -0.04260 1.88960 A11 1.88842 0.01928 0.00000 0.05622 0.05432 1.94275 A12 1.93222 -0.02771 0.00000 -0.07314 -0.07491 1.85731 D1 3.14154 -0.00161 0.00000 -0.00609 -0.00575 3.13578 D2 -1.04715 0.00112 0.00000 0.00298 0.00269 -1.04447 D3 1.04706 -0.00024 0.00000 -0.00149 -0.00148 1.04558 D4 -1.04735 -0.00137 0.00000 -0.00455 -0.00424 -1.05159 D5 1.04715 0.00137 0.00000 0.00452 0.00421 1.05135 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 -0.00113 0.00000 -0.00303 -0.00274 1.04443 D8 -3.14152 0.00161 0.00000 0.00604 0.00570 -3.13582 D9 -1.04731 0.00025 0.00000 0.00156 0.00154 -1.04577 Item Value Threshold Converged? Maximum Force 0.060521 0.000015 NO RMS Force 0.027176 0.000010 NO Maximum Displacement 0.132554 0.000060 NO RMS Displacement 0.059529 0.000040 NO Predicted change in Energy=-2.946757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.608048 1.233780 0.011653 2 1 0 -3.603017 -0.240245 -0.842202 3 1 0 -3.608251 -0.237885 0.861292 4 1 0 -1.307519 -0.868922 0.003632 5 1 0 -1.307906 0.806598 -0.963898 6 7 0 -3.219064 0.250673 0.008250 7 5 0 -1.672576 0.246327 0.000646 8 9 0 -1.256594 0.937954 1.198265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.703480 0.000000 3 H 1.699319 1.703504 0.000000 4 H 3.116706 2.525862 2.535184 0.000000 5 H 2.534727 2.525515 3.116705 1.934808 0.000000 6 N 1.057270 1.054367 1.057277 2.215292 2.215096 7 B 2.172841 2.161885 2.173019 1.173481 1.173556 8 F 2.650453 3.325261 2.650744 2.166689 2.166757 6 7 8 6 N 0.000000 7 B 1.546513 0.000000 8 F 2.395784 1.444189 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.213514 -0.828534 0.849650 2 1 0 -1.988220 0.428449 0.000139 3 1 0 -1.213813 -0.828549 -0.849668 4 1 0 0.182397 1.284248 -0.967336 5 1 0 0.182120 1.284086 0.967472 6 7 0 -1.143999 -0.203199 -0.000022 7 5 0 0.165152 0.620102 -0.000036 8 9 0 1.248140 -0.335313 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5060793 8.7043422 7.6041770 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.2178701303 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.77D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000001 -0.000001 0.005324 Ang= -0.61 deg. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.510298580 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -V/T= 2.0082 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 0.009289669 -0.024382087 0.000617357 2 1 0.008744577 0.011979084 0.020754947 3 1 0.009299554 0.012722829 -0.020806735 4 1 -0.000796471 -0.021443109 0.000164018 5 1 -0.000798357 0.010844045 -0.018460379 6 7 -0.057045312 0.000694401 0.001206346 7 5 0.044038919 0.016050855 0.027718942 8 9 -0.012732579 -0.006466018 -0.011194497 ------------------------------------------------------------------- Cartesian Forces: Max 0.057045312 RMS 0.019878172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029722586 RMS 0.012750736 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= -3.13D-02 DEPred=-2.95D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0044D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05760 0.05812 0.06559 0.06616 Eigenvalues --- 0.15183 0.16000 0.16000 0.16000 0.16247 Eigenvalues --- 0.22205 0.27015 0.31855 0.31856 0.31860 Eigenvalues --- 0.31928 0.34294 0.38114 RFO step: Lambda=-2.55065194D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.75734. Iteration 1 RMS(Cart)= 0.04607385 RMS(Int)= 0.00273465 Iteration 2 RMS(Cart)= 0.00229231 RMS(Int)= 0.00180417 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00180415 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00180415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99795 -0.02609 -0.08568 -0.00528 -0.09096 1.90699 R2 1.99246 -0.02550 -0.08985 0.00460 -0.08524 1.90722 R3 1.99796 -0.02609 -0.08567 -0.00530 -0.09098 1.90699 R4 2.21756 0.02013 0.08078 -0.01947 0.06131 2.27886 R5 2.21770 0.02010 0.08069 -0.01946 0.06123 2.27893 R6 2.92249 0.02972 0.06621 0.05427 0.12048 3.04296 R7 2.72912 -0.01605 -0.02263 -0.04047 -0.06310 2.66602 A1 1.87713 -0.00028 -0.00845 0.01629 0.00783 1.88496 A2 1.86675 -0.00068 -0.01633 0.01844 0.00183 1.86858 A3 1.95038 0.00015 0.01369 -0.02613 -0.01259 1.93779 A4 1.87716 -0.00028 -0.00846 0.01628 0.00781 1.88497 A5 1.93786 0.00086 0.00405 0.00472 0.00876 1.94661 A6 1.95063 0.00015 0.01368 -0.02621 -0.01268 1.93795 A7 1.93815 0.00847 0.03768 0.02233 0.05654 1.99469 A8 1.88993 -0.00803 -0.03240 -0.02719 -0.06273 1.82720 A9 1.94274 0.00975 0.04117 0.01783 0.05425 1.99698 A10 1.88960 -0.00800 -0.03226 -0.02709 -0.06249 1.82712 A11 1.94275 0.00974 0.04114 0.01783 0.05424 1.99699 A12 1.85731 -0.01403 -0.05673 -0.00802 -0.06841 1.78890 D1 3.13578 -0.00079 -0.00436 -0.00400 -0.00788 3.12791 D2 -1.04447 0.00012 0.00204 -0.00854 -0.00683 -1.05129 D3 1.04558 -0.00033 -0.00112 -0.00623 -0.00729 1.03830 D4 -1.05159 -0.00046 -0.00321 0.00228 -0.00052 -1.05211 D5 1.05135 0.00045 0.00318 -0.00226 0.00053 1.05188 D6 3.14140 0.00000 0.00003 0.00004 0.00007 3.14146 D7 1.04443 -0.00013 -0.00207 0.00849 0.00675 1.05118 D8 -3.13582 0.00078 0.00432 0.00395 0.00780 -3.12801 D9 -1.04577 0.00033 0.00116 0.00625 0.00734 -1.03843 Item Value Threshold Converged? Maximum Force 0.029723 0.000015 NO RMS Force 0.012751 0.000010 NO Maximum Displacement 0.105895 0.000060 NO RMS Displacement 0.046255 0.000040 NO Predicted change in Energy=-9.661112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.592028 1.194095 0.019218 2 1 0 -3.603064 -0.217156 -0.802161 3 1 0 -3.592092 -0.211523 0.830714 4 1 0 -1.315794 -0.916390 0.012684 5 1 0 -1.315988 0.838160 -1.000462 6 7 0 -3.230820 0.251860 0.010280 7 5 0 -1.620557 0.250376 0.007545 8 9 0 -1.312631 0.938858 1.199821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.632916 0.000000 3 H 1.623049 1.632922 0.000000 4 H 3.104099 2.526758 2.519433 0.000000 5 H 2.519285 2.526606 3.104141 2.026058 0.000000 6 N 1.009137 1.009258 1.009135 2.243243 2.243197 7 B 2.185735 2.191928 2.185843 1.205922 1.205957 8 F 2.579655 3.254287 2.579837 2.202555 2.202589 6 7 8 6 N 0.000000 7 B 1.610266 0.000000 8 F 2.359327 1.410796 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.199739 -0.797859 0.811516 2 1 0 -1.954076 0.401721 0.000099 3 1 0 -1.199928 -0.797841 -0.811533 4 1 0 0.178749 1.301253 -1.013019 5 1 0 0.178660 1.301236 1.013039 6 7 0 -1.144261 -0.200610 -0.000009 7 5 0 0.223911 0.648543 -0.000014 8 9 0 1.209623 -0.360773 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9431998 8.9642122 7.7267224 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.7375134741 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.88D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000009 -0.000003 0.007624 Ang= 0.87 deg. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.519409955 A.U. after 13 cycles NFock= 13 Conv=0.16D-09 -V/T= 2.0075 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 -0.002277446 0.009800261 0.000166038 2 1 -0.003081679 -0.004348239 -0.007530678 3 1 -0.002274276 -0.004758642 0.008572303 4 1 0.000473842 -0.004127280 0.000248327 5 1 0.000472496 0.002272455 -0.003438726 6 7 -0.009388207 -0.001571827 -0.002729777 7 5 0.016006821 0.004509603 0.007790266 8 9 0.000068449 -0.001776330 -0.003077754 ------------------------------------------------------------------- Cartesian Forces: Max 0.016006821 RMS 0.005664749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017018176 RMS 0.004759917 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= -9.11D-03 DEPred=-9.66D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0647D-01 Trust test= 9.43D-01 RLast= 2.69D-01 DXMaxT set to 8.06D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05791 0.05885 0.07185 0.07198 Eigenvalues --- 0.14425 0.16000 0.16000 0.16000 0.16322 Eigenvalues --- 0.21893 0.24537 0.31856 0.31857 0.31859 Eigenvalues --- 0.32700 0.36822 0.47170 RFO step: Lambda=-1.93333978D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.01332. Iteration 1 RMS(Cart)= 0.01660835 RMS(Int)= 0.00011911 Iteration 2 RMS(Cart)= 0.00014802 RMS(Int)= 0.00005746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90699 0.00997 -0.00121 0.01956 0.01835 1.92534 R2 1.90722 0.00922 -0.00114 0.01714 0.01600 1.92322 R3 1.90699 0.00997 -0.00121 0.01957 0.01836 1.92535 R4 2.27886 0.00411 0.00082 0.02243 0.02325 2.30211 R5 2.27893 0.00410 0.00082 0.02239 0.02320 2.30213 R6 3.04296 0.01702 0.00160 0.06308 0.06468 3.10764 R7 2.66602 -0.00345 -0.00084 -0.01398 -0.01482 2.65120 A1 1.88496 0.00083 0.00010 0.00573 0.00585 1.89081 A2 1.86858 0.00130 0.00002 0.00437 0.00431 1.87289 A3 1.93779 -0.00151 -0.00017 -0.00915 -0.00935 1.92844 A4 1.88497 0.00083 0.00010 0.00573 0.00584 1.89081 A5 1.94661 0.00023 0.00012 0.00332 0.00345 1.95006 A6 1.93795 -0.00152 -0.00017 -0.00921 -0.00941 1.92853 A7 1.99469 0.00071 0.00075 0.00886 0.00943 2.00411 A8 1.82720 -0.00114 -0.00084 -0.01290 -0.01383 1.81337 A9 1.99698 -0.00026 0.00072 0.00528 0.00592 2.00291 A10 1.82712 -0.00114 -0.00083 -0.01284 -0.01377 1.81334 A11 1.99699 -0.00027 0.00072 0.00527 0.00591 2.00290 A12 1.78890 0.00204 -0.00091 0.00058 -0.00040 1.78851 D1 3.12791 -0.00005 -0.00010 -0.00237 -0.00248 3.12542 D2 -1.05129 -0.00029 -0.00009 -0.00416 -0.00419 -1.05548 D3 1.03830 -0.00017 -0.00010 -0.00326 -0.00333 1.03496 D4 -1.05211 0.00012 -0.00001 0.00091 0.00087 -1.05124 D5 1.05188 -0.00012 0.00001 -0.00088 -0.00084 1.05104 D6 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D7 1.05118 0.00029 0.00009 0.00413 0.00417 1.05535 D8 -3.12801 0.00005 0.00010 0.00235 0.00246 -3.12556 D9 -1.03843 0.00017 0.00010 0.00324 0.00332 -1.03511 Item Value Threshold Converged? Maximum Force 0.017018 0.000015 NO RMS Force 0.004760 0.000010 NO Maximum Displacement 0.038304 0.000060 NO RMS Displacement 0.016548 0.000040 NO Predicted change in Energy=-9.776942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.603111 1.204329 0.018728 2 1 0 -3.618407 -0.222673 -0.811706 3 1 0 -3.603114 -0.217078 0.839334 4 1 0 -1.305653 -0.928587 0.018429 5 1 0 -1.305787 0.849229 -1.008133 6 7 0 -3.244772 0.250635 0.008137 7 5 0 -1.600287 0.253459 0.012858 8 9 0 -1.301843 0.938968 1.199990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.651117 0.000000 3 H 1.641278 1.651120 0.000000 4 H 3.134907 2.556613 2.541349 0.000000 5 H 2.541307 2.556515 3.134942 2.052915 0.000000 6 N 1.018848 1.017726 1.018849 2.269549 2.269534 7 B 2.217091 2.231460 2.217156 1.218225 1.218235 8 F 2.600314 3.280671 2.600454 2.209947 2.209950 6 7 8 6 N 0.000000 7 B 1.644494 0.000000 8 F 2.381027 1.402952 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.217591 -0.797022 0.820615 2 1 0 -1.971828 0.421199 0.000096 3 1 0 -1.217736 -0.796956 -0.820663 4 1 0 0.196698 1.304349 -1.026455 5 1 0 0.196676 1.304338 1.026460 6 7 0 -1.162383 -0.195700 -0.000004 7 5 0 0.247846 0.650239 -0.000007 8 9 0 1.212359 -0.368578 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5080330 8.7954550 7.5955167 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.1434537222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.94D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000003 -0.000001 0.004254 Ang= -0.49 deg. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.520678446 A.U. after 11 cycles NFock= 11 Conv=0.89D-09 -V/T= 2.0080 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 0.000057056 0.001156006 -0.000043407 2 1 -0.000423353 -0.000601576 -0.001041251 3 1 0.000059916 -0.000615809 0.000979405 4 1 -0.000482844 0.001324524 0.000112987 5 1 -0.000483580 -0.000566060 0.001206477 6 7 -0.008557199 -0.000425137 -0.000739506 7 5 0.009568714 0.000872419 0.001506715 8 9 0.000261290 -0.001144367 -0.001981419 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568714 RMS 0.002755054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008866787 RMS 0.001847934 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= -1.27D-03 DEPred=-9.78D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 1.3563D+00 2.5628D-01 Trust test= 1.30D+00 RLast= 8.54D-02 DXMaxT set to 8.06D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05800 0.05963 0.07254 0.07291 Eigenvalues --- 0.11206 0.16000 0.16000 0.16001 0.16316 Eigenvalues --- 0.18427 0.23648 0.31855 0.31856 0.31859 Eigenvalues --- 0.35997 0.38775 0.44219 RFO step: Lambda=-3.26859260D-04 EMin= 8.94965561D-03 Quartic linear search produced a step of 0.52009. Iteration 1 RMS(Cart)= 0.01450000 RMS(Int)= 0.00008032 Iteration 2 RMS(Cart)= 0.00007809 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 0.00106 0.00954 -0.00887 0.00068 1.92602 R2 1.92322 0.00127 0.00832 -0.00707 0.00125 1.92447 R3 1.92535 0.00106 0.00955 -0.00887 0.00067 1.92602 R4 2.30211 -0.00140 0.01209 -0.00700 0.00509 2.30720 R5 2.30213 -0.00140 0.01207 -0.00701 0.00505 2.30719 R6 3.10764 0.00887 0.03364 0.03209 0.06573 3.17337 R7 2.65120 -0.00218 -0.00771 -0.00871 -0.01642 2.63477 A1 1.89081 0.00023 0.00304 0.00104 0.00409 1.89490 A2 1.87289 0.00048 0.00224 0.00174 0.00389 1.87679 A3 1.92844 -0.00052 -0.00486 -0.00262 -0.00752 1.92092 A4 1.89081 0.00023 0.00304 0.00103 0.00409 1.89490 A5 1.95006 0.00015 0.00179 0.00161 0.00342 1.95348 A6 1.92853 -0.00052 -0.00490 -0.00266 -0.00759 1.92094 A7 2.00411 0.00017 0.00490 0.00210 0.00681 2.01092 A8 1.81337 -0.00042 -0.00719 -0.00441 -0.01168 1.80169 A9 2.00291 -0.00040 0.00308 0.00027 0.00333 2.00624 A10 1.81334 -0.00042 -0.00716 -0.00441 -0.01165 1.80169 A11 2.00290 -0.00040 0.00307 0.00027 0.00333 2.00624 A12 1.78851 0.00167 -0.00021 0.00532 0.00510 1.79361 D1 3.12542 0.00005 -0.00129 0.00015 -0.00117 3.12425 D2 -1.05548 -0.00012 -0.00218 -0.00132 -0.00342 -1.05891 D3 1.03496 -0.00003 -0.00173 -0.00058 -0.00229 1.03267 D4 -1.05124 0.00008 0.00045 0.00075 0.00115 -1.05009 D5 1.05104 -0.00008 -0.00044 -0.00072 -0.00110 1.04993 D6 3.14148 0.00000 0.00001 0.00002 0.00003 3.14151 D7 1.05535 0.00012 0.00217 0.00132 0.00341 1.05876 D8 -3.12556 -0.00005 0.00128 -0.00015 0.00115 -3.12441 D9 -1.03511 0.00003 0.00172 0.00059 0.00229 -1.03283 Item Value Threshold Converged? Maximum Force 0.008867 0.000015 NO RMS Force 0.001848 0.000010 NO Maximum Displacement 0.035562 0.000060 NO RMS Displacement 0.014486 0.000040 NO Predicted change in Energy=-2.965021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.614366 1.205103 0.017146 2 1 0 -3.633160 -0.224611 -0.815047 3 1 0 -3.614302 -0.218836 0.839215 4 1 0 -1.297149 -0.931047 0.023169 5 1 0 -1.297243 0.854560 -1.007877 6 7 0 -3.260686 0.249299 0.005798 7 5 0 -1.581469 0.256293 0.017751 8 9 0 -1.284599 0.937519 1.197483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654383 0.000000 3 H 1.644202 1.654379 0.000000 4 H 3.151614 2.580427 2.557807 0.000000 5 H 2.557853 2.580369 3.151617 2.061904 0.000000 6 N 1.019206 1.018388 1.019204 2.291069 2.291067 7 B 2.243415 2.265890 2.243426 1.220920 1.220910 8 F 2.625378 3.304022 2.625458 2.206969 2.206956 6 7 8 6 N 0.000000 7 B 1.679275 0.000000 8 F 2.408045 1.394262 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.241119 -0.789641 0.822064 2 1 0 -1.984734 0.438512 0.000079 3 1 0 -1.241200 -0.789530 -0.822138 4 1 0 0.217997 1.300809 -1.030952 5 1 0 0.218007 1.300796 1.030953 6 7 0 -1.183374 -0.189927 0.000000 7 5 0 0.271364 0.648941 0.000002 8 9 0 1.217539 -0.375129 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4340721 8.6064640 7.4551749 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.7171337226 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000003 0.000001 0.004510 Ang= -0.52 deg. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.521055624 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -V/T= 2.0082 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 -0.000122037 0.000332342 -0.000167376 2 1 0.000127043 -0.000137202 -0.000237885 3 1 -0.000121974 -0.000311107 0.000205231 4 1 -0.000795637 0.002641778 0.000017717 5 1 -0.000795157 -0.001303656 0.002293499 6 7 -0.002322668 0.000202288 0.000349040 7 5 0.004109903 -0.001534241 -0.002651446 8 9 -0.000079473 0.000109797 0.000191219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109903 RMS 0.001406692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754347 RMS 0.000884075 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 2 3 4 5 DE= -3.77D-04 DEPred=-2.97D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 1.3563D+00 2.1683D-01 Trust test= 1.27D+00 RLast= 7.23D-02 DXMaxT set to 8.06D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05805 0.06077 0.07271 0.07363 Eigenvalues --- 0.08484 0.16000 0.16000 0.16032 0.16349 Eigenvalues --- 0.18006 0.23845 0.31856 0.31859 0.31890 Eigenvalues --- 0.36098 0.38599 0.44699 RFO step: Lambda=-6.52221355D-05 EMin= 8.94965554D-03 Quartic linear search produced a step of 0.30339. Iteration 1 RMS(Cart)= 0.00499140 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92602 0.00035 0.00021 0.00101 0.00121 1.92723 R2 1.92447 0.00021 0.00038 0.00004 0.00042 1.92489 R3 1.92602 0.00035 0.00020 0.00101 0.00122 1.92723 R4 2.30720 -0.00275 0.00154 -0.00798 -0.00643 2.30077 R5 2.30719 -0.00275 0.00153 -0.00797 -0.00643 2.30075 R6 3.17337 0.00244 0.01994 0.00568 0.02563 3.19899 R7 2.63477 0.00020 -0.00498 0.00172 -0.00326 2.63151 A1 1.89490 0.00007 0.00124 -0.00051 0.00073 1.89563 A2 1.87679 0.00008 0.00118 0.00145 0.00262 1.87941 A3 1.92092 0.00008 -0.00228 0.00165 -0.00063 1.92029 A4 1.89490 0.00007 0.00124 -0.00051 0.00073 1.89563 A5 1.95348 -0.00035 0.00104 -0.00360 -0.00256 1.95092 A6 1.92094 0.00008 -0.00230 0.00165 -0.00066 1.92029 A7 2.01092 0.00020 0.00207 0.00200 0.00401 2.01493 A8 1.80169 -0.00024 -0.00354 -0.00225 -0.00582 1.79586 A9 2.00624 0.00015 0.00101 0.00183 0.00283 2.00907 A10 1.80169 -0.00024 -0.00353 -0.00226 -0.00582 1.79588 A11 2.00624 0.00015 0.00101 0.00184 0.00284 2.00907 A12 1.79361 -0.00022 0.00155 -0.00325 -0.00171 1.79190 D1 3.12425 0.00009 -0.00035 0.00173 0.00137 3.12562 D2 -1.05891 0.00011 -0.00104 0.00210 0.00108 -1.05783 D3 1.03267 0.00010 -0.00069 0.00192 0.00123 1.03390 D4 -1.05009 -0.00001 0.00035 -0.00017 0.00016 -1.04993 D5 1.04993 0.00001 -0.00034 0.00019 -0.00013 1.04981 D6 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 D7 1.05876 -0.00011 0.00103 -0.00207 -0.00106 1.05770 D8 -3.12441 -0.00009 0.00035 -0.00171 -0.00135 -3.12575 D9 -1.03283 -0.00010 0.00069 -0.00189 -0.00120 -1.03403 Item Value Threshold Converged? Maximum Force 0.002754 0.000015 NO RMS Force 0.000884 0.000010 NO Maximum Displacement 0.016342 0.000060 NO RMS Displacement 0.004991 0.000040 NO Predicted change in Energy=-4.902497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.618953 1.205974 0.016034 2 1 0 -3.635583 -0.225174 -0.816004 3 1 0 -3.618871 -0.220220 0.839423 4 1 0 -1.296110 -0.929119 0.023363 5 1 0 -1.296195 0.853773 -1.006106 6 7 0 -3.265596 0.249353 0.005884 7 5 0 -1.572821 0.256524 0.018146 8 9 0 -1.278846 0.937170 1.196898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.655521 0.000000 3 H 1.646815 1.655518 0.000000 4 H 3.155039 2.583256 2.561974 0.000000 5 H 2.562034 2.583216 3.155038 2.058764 0.000000 6 N 1.019847 1.018610 1.019848 2.295207 2.295210 7 B 2.255685 2.276582 2.255682 1.217516 1.217505 8 F 2.634919 3.310140 2.634968 2.204658 2.204650 6 7 8 6 N 0.000000 7 B 1.692835 0.000000 8 F 2.416358 1.392536 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.250324 -0.787321 0.823375 2 1 0 -1.987157 0.445552 0.000059 3 1 0 -1.250372 -0.787225 -0.823440 4 1 0 0.223327 1.298322 -1.029385 5 1 0 0.223338 1.298321 1.029379 6 7 0 -1.190001 -0.188569 0.000001 7 5 0 0.280167 0.650653 0.000003 8 9 0 1.218929 -0.377882 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3551942 8.5494628 7.4074967 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5716226175 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.98D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.000001 0.001529 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521123022 A.U. after 9 cycles NFock= 9 Conv=0.74D-09 -V/T= 2.0082 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 0.000040132 -0.000393823 -0.000067664 2 1 0.000132590 0.000021515 0.000037083 3 1 0.000040034 0.000139121 -0.000375244 4 1 -0.000291660 0.001498899 0.000095606 5 1 -0.000291176 -0.000664425 0.001342774 6 7 -0.000797847 0.000332317 0.000577428 7 5 0.001043420 -0.001178593 -0.002034498 8 9 0.000124507 0.000244989 0.000424514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034498 RMS 0.000735011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525555 RMS 0.000451523 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.74D-05 DEPred=-4.90D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.3563D+00 8.9010D-02 Trust test= 1.37D+00 RLast= 2.97D-02 DXMaxT set to 8.06D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05827 0.06016 0.07147 0.07302 Eigenvalues --- 0.07726 0.15907 0.16000 0.16000 0.16241 Eigenvalues --- 0.17417 0.23976 0.27999 0.31856 0.31859 Eigenvalues --- 0.32062 0.37559 0.47124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.16522125D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41655 -0.41655 Iteration 1 RMS(Cart)= 0.00261764 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92723 -0.00038 0.00050 -0.00114 -0.00064 1.92660 R2 1.92489 -0.00009 0.00017 0.00018 0.00036 1.92525 R3 1.92723 -0.00038 0.00051 -0.00115 -0.00064 1.92659 R4 2.30077 -0.00153 -0.00268 -0.00335 -0.00603 2.29474 R5 2.30075 -0.00152 -0.00268 -0.00334 -0.00602 2.29473 R6 3.19899 0.00058 0.01067 -0.00182 0.00886 3.20785 R7 2.63151 0.00051 -0.00136 0.00224 0.00089 2.63240 A1 1.89563 -0.00001 0.00031 -0.00053 -0.00022 1.89541 A2 1.87941 -0.00007 0.00109 -0.00036 0.00073 1.88013 A3 1.92029 0.00015 -0.00026 0.00135 0.00108 1.92137 A4 1.89563 -0.00001 0.00031 -0.00053 -0.00022 1.89541 A5 1.95092 -0.00022 -0.00107 -0.00130 -0.00237 1.94855 A6 1.92029 0.00015 -0.00027 0.00136 0.00108 1.92137 A7 2.01493 0.00001 0.00167 0.00003 0.00168 2.01662 A8 1.79586 0.00011 -0.00243 0.00210 -0.00033 1.79554 A9 2.00907 -0.00008 0.00118 -0.00170 -0.00053 2.00854 A10 1.79588 0.00011 -0.00242 0.00210 -0.00033 1.79554 A11 2.00907 -0.00008 0.00118 -0.00170 -0.00053 2.00854 A12 1.79190 -0.00001 -0.00071 0.00050 -0.00022 1.79168 D1 3.12562 0.00000 0.00057 -0.00024 0.00033 3.12595 D2 -1.05783 0.00010 0.00045 0.00147 0.00192 -1.05590 D3 1.03390 0.00005 0.00051 0.00061 0.00113 1.03503 D4 -1.04993 -0.00005 0.00007 -0.00085 -0.00078 -1.05071 D5 1.04981 0.00005 -0.00005 0.00086 0.00081 1.05062 D6 3.14153 0.00000 0.00001 0.00000 0.00001 3.14155 D7 1.05770 -0.00010 -0.00044 -0.00145 -0.00189 1.05580 D8 -3.12575 0.00000 -0.00056 0.00026 -0.00030 -3.12605 D9 -1.03403 -0.00005 -0.00050 -0.00060 -0.00110 -1.03512 Item Value Threshold Converged? Maximum Force 0.001526 0.000015 NO RMS Force 0.000452 0.000010 NO Maximum Displacement 0.006739 0.000060 NO RMS Displacement 0.002618 0.000040 NO Predicted change in Energy=-1.293378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621555 1.205691 0.015640 2 1 0 -3.636333 -0.225298 -0.816203 3 1 0 -3.621474 -0.220403 0.838989 4 1 0 -1.295151 -0.926685 0.023269 5 1 0 -1.295240 0.852487 -1.004042 6 7 0 -3.267708 0.249601 0.006315 7 5 0 -1.570234 0.256057 0.017340 8 9 0 -1.275280 0.936831 1.196328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.655267 0.000000 3 H 1.646708 1.655266 0.000000 4 H 3.155826 2.584142 2.564374 0.000000 5 H 2.564419 2.584110 3.155824 2.054463 0.000000 6 N 1.019510 1.018798 1.019510 2.296719 2.296720 7 B 2.260470 2.279312 2.260467 1.214324 1.214319 8 F 2.640325 3.312914 2.640362 2.202079 2.202076 6 7 8 6 N 0.000000 7 B 1.697523 0.000000 8 F 2.420369 1.393005 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255305 -0.786156 0.823330 2 1 0 -1.987694 0.449043 0.000044 3 1 0 -1.255340 -0.786084 -0.823378 4 1 0 0.226830 1.296614 -1.027233 5 1 0 0.226834 1.296614 1.027230 6 7 0 -1.192747 -0.188145 0.000000 7 5 0 0.282615 0.651432 0.000001 8 9 0 1.220093 -0.378908 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3457258 8.5234180 7.3854479 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5139525297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.98D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000617 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521137504 A.U. after 9 cycles NFock= 9 Conv=0.45D-09 -V/T= 2.0082 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 0.000025742 -0.000166211 -0.000021838 2 1 0.000138189 0.000110175 0.000190845 3 1 0.000025251 0.000064380 -0.000154548 4 1 -0.000126564 0.000263265 0.000058862 5 1 -0.000126315 -0.000079560 0.000256063 6 7 -0.000033297 0.000041313 0.000071752 7 5 0.000147292 -0.000315846 -0.000544038 8 9 -0.000050297 0.000082484 0.000142902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544038 RMS 0.000177586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284815 RMS 0.000121904 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.45D-05 DEPred=-1.29D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.3563D+00 3.9834D-02 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 8.06D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05834 0.05840 0.06581 0.07306 Eigenvalues --- 0.07518 0.15410 0.16000 0.16000 0.16197 Eigenvalues --- 0.18520 0.23572 0.24894 0.31856 0.31859 Eigenvalues --- 0.32303 0.37565 0.46306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.18513169D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21336 -0.27061 0.05725 Iteration 1 RMS(Cart)= 0.00063575 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92660 -0.00017 -0.00021 -0.00005 -0.00025 1.92634 R2 1.92525 -0.00026 0.00005 -0.00063 -0.00058 1.92467 R3 1.92659 -0.00016 -0.00021 -0.00005 -0.00025 1.92634 R4 2.29474 -0.00028 -0.00092 -0.00044 -0.00136 2.29338 R5 2.29473 -0.00028 -0.00092 -0.00044 -0.00136 2.29338 R6 3.20785 -0.00016 0.00042 -0.00096 -0.00054 3.20732 R7 2.63240 0.00015 0.00038 0.00027 0.00065 2.63305 A1 1.89541 0.00000 -0.00009 -0.00003 -0.00012 1.89530 A2 1.88013 -0.00002 0.00001 0.00018 0.00018 1.88031 A3 1.92137 0.00005 0.00027 0.00023 0.00049 1.92187 A4 1.89541 0.00000 -0.00009 -0.00003 -0.00012 1.89529 A5 1.94855 -0.00009 -0.00036 -0.00056 -0.00092 1.94762 A6 1.92137 0.00006 0.00027 0.00023 0.00050 1.92187 A7 2.01662 0.00011 0.00013 0.00100 0.00113 2.01775 A8 1.79554 -0.00008 0.00026 -0.00069 -0.00043 1.79511 A9 2.00854 0.00006 -0.00027 0.00029 0.00002 2.00856 A10 1.79554 -0.00008 0.00026 -0.00069 -0.00043 1.79511 A11 2.00854 0.00006 -0.00028 0.00029 0.00002 2.00856 A12 1.79168 -0.00018 0.00005 -0.00083 -0.00078 1.79090 D1 3.12595 -0.00001 -0.00001 -0.00002 -0.00002 3.12593 D2 -1.05590 0.00005 0.00035 0.00053 0.00088 -1.05502 D3 1.03503 0.00002 0.00017 0.00026 0.00043 1.03545 D4 -1.05071 -0.00003 -0.00018 -0.00027 -0.00044 -1.05115 D5 1.05062 0.00003 0.00018 0.00028 0.00046 1.05108 D6 3.14155 0.00000 0.00000 0.00000 0.00001 3.14155 D7 1.05580 -0.00005 -0.00034 -0.00052 -0.00086 1.05495 D8 -3.12605 0.00001 0.00001 0.00003 0.00004 -3.12601 D9 -1.03512 -0.00002 -0.00017 -0.00024 -0.00041 -1.03553 Item Value Threshold Converged? Maximum Force 0.000285 0.000015 NO RMS Force 0.000122 0.000010 NO Maximum Displacement 0.001897 0.000060 NO RMS Displacement 0.000636 0.000040 NO Predicted change in Energy=-8.589674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621376 1.205570 0.015533 2 1 0 -3.635330 -0.225151 -0.815937 3 1 0 -3.621302 -0.220425 0.838837 4 1 0 -1.295936 -0.926397 0.023277 5 1 0 -1.296029 0.852359 -1.003787 6 7 0 -3.267304 0.249704 0.006496 7 5 0 -1.570109 0.255813 0.016921 8 9 0 -1.275588 0.936807 1.196297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654841 0.000000 3 H 1.646600 1.654841 0.000000 4 H 3.154840 2.582400 2.563369 0.000000 5 H 2.563398 2.582371 3.154841 2.053980 0.000000 6 N 1.019376 1.018492 1.019376 2.295602 2.295602 7 B 2.260473 2.278182 2.260474 1.213603 1.213602 8 F 2.639916 3.311738 2.639950 2.201799 2.201799 6 7 8 6 N 0.000000 7 B 1.697238 0.000000 8 F 2.419642 1.393349 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255106 -0.786162 0.823282 2 1 0 -1.986737 0.448943 0.000037 3 1 0 -1.255139 -0.786108 -0.823318 4 1 0 0.226036 1.296078 -1.026991 5 1 0 0.226037 1.296079 1.026989 6 7 0 -1.192261 -0.188345 0.000000 7 5 0 0.282386 0.651914 0.000000 8 9 0 1.219867 -0.378887 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3382974 8.5284398 7.3885503 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5248791656 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521138438 A.U. after 9 cycles NFock= 9 Conv=0.92D-10 -V/T= 2.0081 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 0.000012625 -0.000057319 0.000003083 2 1 0.000005696 -0.000012216 -0.000021016 3 1 0.000012512 0.000031597 -0.000048220 4 1 0.000011332 -0.000000392 0.000029344 5 1 0.000011342 0.000025980 0.000014025 6 7 0.000005640 0.000043334 0.000075560 7 5 -0.000087430 -0.000045343 -0.000077700 8 9 0.000028283 0.000014360 0.000024924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087430 RMS 0.000037932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058301 RMS 0.000023223 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -9.33D-07 DEPred=-8.59D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.29D-03 DXMaxT set to 8.06D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05756 0.05845 0.06749 0.07045 Eigenvalues --- 0.07313 0.14881 0.16000 0.16000 0.16254 Eigenvalues --- 0.18338 0.24326 0.25739 0.31856 0.31859 Eigenvalues --- 0.33487 0.37804 0.43072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.55490680D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99911 0.05905 -0.10204 0.04387 Iteration 1 RMS(Cart)= 0.00012861 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92634 -0.00006 -0.00009 -0.00005 -0.00014 1.92620 R2 1.92467 0.00002 0.00000 0.00006 0.00007 1.92474 R3 1.92634 -0.00006 -0.00009 -0.00005 -0.00014 1.92620 R4 2.29338 0.00000 -0.00007 0.00004 -0.00002 2.29335 R5 2.29338 0.00000 -0.00007 0.00004 -0.00002 2.29335 R6 3.20732 -0.00004 -0.00061 0.00006 -0.00054 3.20677 R7 2.63305 0.00003 0.00019 -0.00001 0.00019 2.63323 A1 1.89530 0.00000 -0.00005 0.00004 0.00000 1.89529 A2 1.88031 -0.00001 -0.00007 0.00002 -0.00005 1.88027 A3 1.92187 0.00001 0.00009 0.00003 0.00012 1.92198 A4 1.89529 0.00000 -0.00004 0.00004 0.00000 1.89529 A5 1.94762 -0.00002 -0.00002 -0.00016 -0.00018 1.94744 A6 1.92187 0.00001 0.00009 0.00003 0.00012 1.92199 A7 2.01775 0.00001 -0.00008 0.00026 0.00018 2.01793 A8 1.79511 0.00002 0.00024 -0.00005 0.00019 1.79529 A9 2.00856 -0.00003 -0.00015 -0.00010 -0.00026 2.00831 A10 1.79511 0.00002 0.00024 -0.00005 0.00018 1.79529 A11 2.00856 -0.00003 -0.00016 -0.00010 -0.00026 2.00831 A12 1.79090 0.00004 0.00006 0.00003 0.00010 1.79100 D1 3.12593 -0.00001 -0.00004 -0.00008 -0.00012 3.12581 D2 -1.05502 0.00001 0.00006 0.00016 0.00022 -1.05480 D3 1.03545 0.00000 0.00001 0.00004 0.00005 1.03550 D4 -1.05115 -0.00001 -0.00005 -0.00011 -0.00017 -1.05132 D5 1.05108 0.00001 0.00005 0.00012 0.00018 1.05125 D6 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D7 1.05495 -0.00001 -0.00006 -0.00015 -0.00021 1.05474 D8 -3.12601 0.00001 0.00004 0.00009 0.00014 -3.12587 D9 -1.03553 0.00000 -0.00001 -0.00003 -0.00004 -1.03557 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000409 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-4.808180D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621349 1.205500 0.015556 2 1 0 -3.635184 -0.225163 -0.815951 3 1 0 -3.621278 -0.220364 0.838792 4 1 0 -1.295990 -0.926398 0.023367 5 1 0 -1.296085 0.852442 -1.003740 6 7 0 -3.267234 0.249728 0.006539 7 5 0 -1.570326 0.255761 0.016831 8 9 0 -1.275530 0.936773 1.196243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654809 0.000000 3 H 1.646452 1.654809 0.000000 4 H 3.154734 2.582250 2.563272 0.000000 5 H 2.563293 2.582224 3.154736 2.054074 0.000000 6 N 1.019303 1.018528 1.019303 2.295508 2.295508 7 B 2.260244 2.277818 2.260248 1.213591 1.213590 8 F 2.639906 3.311644 2.639937 2.201695 2.201695 6 7 8 6 N 0.000000 7 B 1.696950 0.000000 8 F 2.419568 1.393447 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255070 -0.786171 0.823211 2 1 0 -1.986614 0.448986 0.000032 3 1 0 -1.255100 -0.786126 -0.823241 4 1 0 0.226026 1.295963 -1.027037 5 1 0 0.226026 1.295964 1.027037 6 7 0 -1.192161 -0.188387 0.000000 7 5 0 0.282150 0.651878 0.000000 8 9 0 1.219901 -0.378810 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3421177 8.5289930 7.3891670 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5272838397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521138488 A.U. after 8 cycles NFock= 8 Conv=0.15D-09 -V/T= 2.0081 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 -0.000002871 0.000005814 -0.000001224 2 1 0.000009191 0.000001875 0.000003363 3 1 -0.000002942 -0.000003856 0.000004507 4 1 0.000000061 -0.000009307 0.000007670 5 1 0.000000042 0.000011455 -0.000004267 6 7 0.000003420 -0.000003236 -0.000005607 7 5 -0.000013812 -0.000004468 -0.000007501 8 9 0.000006911 0.000001724 0.000003058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013812 RMS 0.000005994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012180 RMS 0.000005470 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.99D-08 DEPred=-4.81D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.31D-04 DXMaxT set to 8.06D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05288 0.05846 0.06608 0.07178 Eigenvalues --- 0.07312 0.14515 0.16000 0.16000 0.16196 Eigenvalues --- 0.18249 0.24056 0.25676 0.31856 0.31859 Eigenvalues --- 0.36420 0.37581 0.45039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24135 -0.22518 -0.03142 0.02154 -0.00630 Iteration 1 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92620 0.00001 -0.00002 0.00004 0.00002 1.92622 R2 1.92474 -0.00001 0.00000 -0.00003 -0.00003 1.92471 R3 1.92620 0.00001 -0.00002 0.00004 0.00002 1.92622 R4 2.29335 0.00001 0.00002 0.00000 0.00003 2.29338 R5 2.29335 0.00001 0.00002 0.00000 0.00003 2.29338 R6 3.20677 -0.00001 -0.00011 -0.00001 -0.00013 3.20664 R7 2.63323 0.00000 0.00002 0.00002 0.00004 2.63327 A1 1.89529 0.00000 0.00001 0.00000 0.00001 1.89530 A2 1.88027 0.00000 0.00000 0.00002 0.00002 1.88028 A3 1.92198 0.00000 0.00002 0.00002 0.00004 1.92202 A4 1.89529 0.00000 0.00001 0.00000 0.00001 1.89530 A5 1.94744 -0.00001 -0.00004 -0.00007 -0.00011 1.94733 A6 1.92199 0.00000 0.00002 0.00002 0.00004 1.92203 A7 2.01793 0.00001 0.00006 0.00003 0.00009 2.01802 A8 1.79529 0.00000 0.00001 -0.00001 0.00000 1.79530 A9 2.00831 0.00000 -0.00004 -0.00003 -0.00007 2.00824 A10 1.79529 0.00000 0.00001 -0.00001 0.00000 1.79529 A11 2.00831 0.00000 -0.00004 -0.00003 -0.00007 2.00824 A12 1.79100 0.00001 0.00000 0.00006 0.00006 1.79106 D1 3.12581 0.00000 -0.00003 0.00002 -0.00001 3.12580 D2 -1.05480 0.00000 0.00004 0.00005 0.00009 -1.05471 D3 1.03550 0.00000 0.00001 0.00003 0.00004 1.03555 D4 -1.05132 0.00000 -0.00003 -0.00001 -0.00005 -1.05137 D5 1.05125 0.00000 0.00004 0.00002 0.00006 1.05131 D6 3.14156 0.00000 0.00000 0.00000 0.00001 3.14156 D7 1.05474 0.00000 -0.00004 -0.00004 -0.00008 1.05466 D8 -3.12587 0.00000 0.00003 -0.00001 0.00002 -3.12585 D9 -1.03557 0.00000 -0.00001 -0.00002 -0.00003 -1.03560 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000204 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-2.979092D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621363 1.205505 0.015537 2 1 0 -3.635076 -0.225167 -0.815953 3 1 0 -3.621293 -0.220377 0.838790 4 1 0 -1.296045 -0.926423 0.023406 5 1 0 -1.296141 0.852492 -1.003740 6 7 0 -3.267216 0.249736 0.006553 7 5 0 -1.570374 0.255752 0.016816 8 9 0 -1.275466 0.936761 1.196227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654807 0.000000 3 H 1.646477 1.654807 0.000000 4 H 3.154724 2.582121 2.563226 0.000000 5 H 2.563240 2.582098 3.154726 2.054159 0.000000 6 N 1.019311 1.018513 1.019311 2.295462 2.295461 7 B 2.260218 2.277670 2.260223 1.213605 1.213605 8 F 2.639978 3.311602 2.640006 2.201678 2.201678 6 7 8 6 N 0.000000 7 B 1.696883 0.000000 8 F 2.419586 1.393468 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255103 -0.786174 0.823226 2 1 0 -1.986533 0.449035 0.000027 3 1 0 -1.255130 -0.786138 -0.823250 4 1 0 0.225981 1.295903 -1.027079 5 1 0 0.225980 1.295902 1.027079 6 7 0 -1.192150 -0.188402 0.000000 7 5 0 0.282089 0.651855 0.000000 8 9 0 1.219935 -0.378776 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3436003 8.5288826 7.3892131 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5274314255 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521138491 A.U. after 6 cycles NFock= 6 Conv=0.75D-09 -V/T= 2.0081 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 -0.000000728 -0.000000598 -0.000000277 2 1 0.000001041 -0.000003446 -0.000005867 3 1 -0.000000718 0.000000149 -0.000000604 4 1 -0.000000971 -0.000003552 0.000000095 5 1 -0.000000980 0.000001935 -0.000002993 6 7 -0.000001128 0.000004103 0.000007084 7 5 0.000002743 0.000003434 0.000005998 8 9 0.000000740 -0.000002025 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007084 RMS 0.000003004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005990 RMS 0.000002384 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.64D-09 DEPred=-2.98D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.85D-04 DXMaxT set to 8.06D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.04471 0.05846 0.06538 0.07312 Eigenvalues --- 0.07710 0.12924 0.16000 0.16000 0.16202 Eigenvalues --- 0.17477 0.22540 0.25213 0.31856 0.31859 Eigenvalues --- 0.37514 0.39111 0.45877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18450 -0.19001 0.00108 0.00520 -0.00077 Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92622 0.00000 0.00000 -0.00001 -0.00001 1.92621 R2 1.92471 0.00001 0.00000 0.00002 0.00002 1.92473 R3 1.92622 0.00000 0.00000 -0.00001 -0.00001 1.92621 R4 2.29338 0.00000 0.00001 0.00001 0.00002 2.29340 R5 2.29338 0.00000 0.00001 0.00001 0.00002 2.29340 R6 3.20664 0.00000 -0.00001 0.00003 0.00002 3.20666 R7 2.63327 0.00000 0.00000 -0.00001 -0.00001 2.63326 A1 1.89530 0.00000 0.00000 0.00000 0.00001 1.89530 A2 1.88028 0.00000 0.00000 0.00001 0.00001 1.88029 A3 1.92202 0.00000 0.00001 0.00002 0.00002 1.92205 A4 1.89530 0.00000 0.00000 0.00000 0.00001 1.89530 A5 1.94733 -0.00001 -0.00002 -0.00005 -0.00007 1.94727 A6 1.92203 0.00000 0.00001 0.00002 0.00002 1.92205 A7 2.01802 0.00000 0.00001 0.00002 0.00003 2.01805 A8 1.79530 0.00000 0.00000 -0.00003 -0.00003 1.79527 A9 2.00824 0.00000 -0.00001 0.00001 -0.00001 2.00823 A10 1.79529 0.00000 0.00000 -0.00003 -0.00003 1.79526 A11 2.00824 0.00000 -0.00001 0.00001 -0.00001 2.00823 A12 1.79106 0.00000 0.00001 0.00001 0.00003 1.79108 D1 3.12580 0.00000 0.00000 0.00002 0.00002 3.12582 D2 -1.05471 0.00000 0.00001 0.00002 0.00003 -1.05468 D3 1.03555 0.00000 0.00001 0.00002 0.00003 1.03557 D4 -1.05137 0.00000 -0.00001 0.00000 0.00000 -1.05137 D5 1.05131 0.00000 0.00001 0.00000 0.00001 1.05132 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.05466 0.00000 -0.00001 -0.00001 -0.00002 1.05463 D8 -3.12585 0.00000 0.00000 -0.00001 -0.00001 -3.12586 D9 -1.03560 0.00000 0.00000 -0.00001 -0.00002 -1.03561 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-5.628259D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621385 1.205503 0.015529 2 1 0 -3.635023 -0.225178 -0.815965 3 1 0 -3.621315 -0.220378 0.838787 4 1 0 -1.296076 -0.926435 0.023418 5 1 0 -1.296172 0.852513 -1.003743 6 7 0 -3.267219 0.249744 0.006566 7 5 0 -1.570369 0.255756 0.016823 8 9 0 -1.275417 0.936755 1.196222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654816 0.000000 3 H 1.646478 1.654816 0.000000 4 H 3.154725 2.582053 2.563217 0.000000 5 H 2.563227 2.582034 3.154727 2.054195 0.000000 6 N 1.019309 1.018522 1.019309 2.295449 2.295448 7 B 2.260241 2.277637 2.260245 1.213613 1.213613 8 F 2.640043 3.311604 2.640066 2.201675 2.201675 6 7 8 6 N 0.000000 7 B 1.696892 0.000000 8 F 2.419616 1.393463 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255150 -0.786167 0.823229 2 1 0 -1.986504 0.449093 0.000022 3 1 0 -1.255173 -0.786138 -0.823249 4 1 0 0.225958 1.295874 -1.027097 5 1 0 0.225956 1.295873 1.027097 6 7 0 -1.192162 -0.188408 0.000000 7 5 0 0.282091 0.651842 0.000000 8 9 0 1.219954 -0.378765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3442391 8.5286735 7.3891084 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5271696035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521138492 A.U. after 6 cycles NFock= 6 Conv=0.25D-09 -V/T= 2.0081 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 -0.000001497 0.000001196 -0.000000435 2 1 0.000001475 0.000000349 0.000000688 3 1 -0.000001460 -0.000000918 0.000000880 4 1 0.000000143 0.000000063 -0.000001714 5 1 0.000000145 -0.000001472 -0.000000752 6 7 -0.000000010 -0.000000350 -0.000000693 7 5 0.000000874 0.000002495 0.000004327 8 9 0.000000329 -0.000001363 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004327 RMS 0.000001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002519 RMS 0.000001158 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -7.07D-10 DEPred=-5.63D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.17D-04 DXMaxT set to 8.06D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00892 0.03650 0.05846 0.06881 0.07312 Eigenvalues --- 0.07752 0.10106 0.16000 0.16000 0.16372 Eigenvalues --- 0.19283 0.22402 0.25745 0.31856 0.31859 Eigenvalues --- 0.38781 0.41853 0.44842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.27274 -0.20716 -0.09164 0.02525 0.00081 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92621 0.00000 0.00000 0.00000 0.00000 1.92622 R2 1.92473 0.00000 0.00000 0.00000 0.00000 1.92472 R3 1.92621 0.00000 0.00000 0.00000 0.00000 1.92622 R4 2.29340 0.00000 0.00001 0.00000 0.00000 2.29340 R5 2.29340 0.00000 0.00001 0.00000 0.00000 2.29340 R6 3.20666 0.00000 0.00001 0.00001 0.00002 3.20668 R7 2.63326 0.00000 -0.00001 -0.00001 -0.00001 2.63325 A1 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A2 1.88029 0.00000 0.00000 0.00000 0.00001 1.88030 A3 1.92205 0.00000 0.00001 0.00002 0.00002 1.92207 A4 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A5 1.94727 0.00000 -0.00002 -0.00002 -0.00004 1.94722 A6 1.92205 0.00000 0.00001 0.00002 0.00002 1.92207 A7 2.01805 0.00000 0.00001 -0.00002 -0.00001 2.01805 A8 1.79527 0.00000 -0.00001 0.00000 -0.00001 1.79525 A9 2.00823 0.00000 0.00000 0.00000 0.00000 2.00823 A10 1.79526 0.00000 -0.00001 0.00000 -0.00001 1.79525 A11 2.00823 0.00000 0.00000 0.00000 0.00000 2.00823 A12 1.79108 0.00000 0.00001 0.00001 0.00002 1.79111 D1 3.12582 0.00000 0.00001 0.00002 0.00003 3.12585 D2 -1.05468 0.00000 0.00001 0.00000 0.00001 -1.05466 D3 1.03557 0.00000 0.00001 0.00001 0.00002 1.03559 D4 -1.05137 0.00000 0.00000 0.00001 0.00001 -1.05136 D5 1.05132 0.00000 0.00000 0.00000 0.00000 1.05132 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.05463 0.00000 -0.00001 0.00000 0.00000 1.05463 D8 -3.12586 0.00000 0.00000 -0.00001 -0.00002 -3.12588 D9 -1.03561 0.00000 0.00000 -0.00001 -0.00001 -1.03563 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.834356D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621411 1.205504 0.015520 2 1 0 -3.634988 -0.225182 -0.815966 3 1 0 -3.621340 -0.220380 0.838786 4 1 0 -1.296085 -0.926436 0.023415 5 1 0 -1.296182 0.852514 -1.003744 6 7 0 -3.267224 0.249749 0.006575 7 5 0 -1.570365 0.255761 0.016831 8 9 0 -1.275380 0.936751 1.196220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654815 0.000000 3 H 1.646485 1.654815 0.000000 4 H 3.154737 2.582011 2.563231 0.000000 5 H 2.563238 2.581996 3.154739 2.054195 0.000000 6 N 1.019311 1.018520 1.019311 2.295449 2.295447 7 B 2.260266 2.277614 2.260270 1.213615 1.213616 8 F 2.640102 3.311605 2.640121 2.201674 2.201674 6 7 8 6 N 0.000000 7 B 1.696901 0.000000 8 F 2.419642 1.393457 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255197 -0.786161 0.823235 2 1 0 -1.986480 0.449133 0.000017 3 1 0 -1.255215 -0.786139 -0.823250 4 1 0 0.225953 1.295865 -1.027098 5 1 0 0.225952 1.295864 1.027098 6 7 0 -1.192174 -0.188410 0.000000 7 5 0 0.282096 0.651830 0.000000 8 9 0 1.219969 -0.378760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3447029 8.5284965 7.3890038 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5269254770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_nh3bh3_fluorine_opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -182.521138492 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0081 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 -0.000000511 -0.000000400 -0.000000129 2 1 0.000000119 0.000000007 0.000000080 3 1 -0.000000459 0.000000127 -0.000000361 4 1 -0.000000070 0.000000707 -0.000001490 5 1 -0.000000061 -0.000001615 -0.000000089 6 7 0.000000903 0.000000477 0.000000735 7 5 0.000000405 0.000001299 0.000002253 8 9 -0.000000325 -0.000000603 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001184 RMS 0.000000546 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -2.28D-10 DEPred=-1.83D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.91D-05 DXMaxT set to 8.06D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00886 0.03273 0.05846 0.05910 0.07312 Eigenvalues --- 0.07752 0.09844 0.16000 0.16000 0.16274 Eigenvalues --- 0.19046 0.23233 0.26056 0.31856 0.31859 Eigenvalues --- 0.37868 0.42822 0.46465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.62520 -0.70944 0.00163 0.09352 -0.01091 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 R2 1.92472 0.00000 0.00000 0.00000 0.00000 1.92473 R3 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 R4 2.29340 0.00000 0.00000 0.00000 0.00000 2.29340 R5 2.29340 0.00000 0.00000 0.00000 0.00000 2.29340 R6 3.20668 0.00000 0.00001 -0.00001 0.00000 3.20668 R7 2.63325 0.00000 -0.00001 0.00000 -0.00001 2.63325 A1 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A2 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A3 1.92207 0.00000 0.00001 0.00000 0.00001 1.92208 A4 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A5 1.94722 0.00000 -0.00001 0.00000 -0.00002 1.94721 A6 1.92207 0.00000 0.00001 0.00000 0.00001 1.92209 A7 2.01805 0.00000 -0.00001 -0.00001 -0.00002 2.01803 A8 1.79525 0.00000 0.00000 0.00000 0.00000 1.79525 A9 2.00823 0.00000 0.00000 0.00000 0.00001 2.00824 A10 1.79525 0.00000 0.00000 0.00000 0.00000 1.79525 A11 2.00823 0.00000 0.00000 0.00000 0.00001 2.00824 A12 1.79111 0.00000 0.00001 0.00000 0.00001 1.79112 D1 3.12585 0.00000 0.00002 0.00001 0.00002 3.12587 D2 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D3 1.03559 0.00000 0.00001 0.00000 0.00001 1.03560 D4 -1.05136 0.00000 0.00001 0.00001 0.00002 -1.05134 D5 1.05132 0.00000 -0.00001 0.00000 -0.00001 1.05131 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.05463 0.00000 0.00000 0.00000 0.00001 1.05464 D8 -3.12588 0.00000 -0.00001 0.00000 -0.00002 -3.12589 D9 -1.03563 0.00000 0.00000 0.00000 0.00000 -1.03563 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-4.922417D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0193 -DE/DX = 0.0 ! ! R2 R(2,6) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,6) 1.0193 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2136 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2136 -DE/DX = 0.0 ! ! R6 R(6,7) 1.6969 -DE/DX = 0.0 ! ! R7 R(7,8) 1.3935 -DE/DX = 0.0 ! ! A1 A(1,6,2) 108.5929 -DE/DX = 0.0 ! ! A2 A(1,6,3) 107.7332 -DE/DX = 0.0 ! ! A3 A(1,6,7) 110.1264 -DE/DX = 0.0 ! ! A4 A(2,6,3) 108.5929 -DE/DX = 0.0 ! ! A5 A(2,6,7) 111.5677 -DE/DX = 0.0 ! ! A6 A(3,6,7) 110.1267 -DE/DX = 0.0 ! ! A7 A(4,7,5) 115.6256 -DE/DX = 0.0 ! ! A8 A(4,7,6) 102.8605 -DE/DX = 0.0 ! ! A9 A(4,7,8) 115.0633 -DE/DX = 0.0 ! ! A10 A(5,7,6) 102.8604 -DE/DX = 0.0 ! ! A11 A(5,7,8) 115.0633 -DE/DX = 0.0 ! ! A12 A(6,7,8) 102.6229 -DE/DX = 0.0 ! ! D1 D(1,6,7,4) 179.0978 -DE/DX = 0.0 ! ! D2 D(1,6,7,5) -60.4277 -DE/DX = 0.0 ! ! D3 D(1,6,7,8) 59.335 -DE/DX = 0.0 ! ! D4 D(2,6,7,4) -60.2383 -DE/DX = 0.0 ! ! D5 D(2,6,7,5) 60.2362 -DE/DX = 0.0 ! ! D6 D(2,6,7,8) 179.9989 -DE/DX = 0.0 ! ! D7 D(3,6,7,4) 60.4258 -DE/DX = 0.0 ! ! D8 D(3,6,7,5) -179.0997 -DE/DX = 0.0 ! ! D9 D(3,6,7,8) -59.337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621411 1.205504 0.015520 2 1 0 -3.634988 -0.225182 -0.815966 3 1 0 -3.621340 -0.220380 0.838786 4 1 0 -1.296085 -0.926436 0.023415 5 1 0 -1.296182 0.852514 -1.003744 6 7 0 -3.267224 0.249749 0.006575 7 5 0 -1.570365 0.255761 0.016831 8 9 0 -1.275380 0.936751 1.196220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654815 0.000000 3 H 1.646485 1.654815 0.000000 4 H 3.154737 2.582011 2.563231 0.000000 5 H 2.563238 2.581996 3.154739 2.054195 0.000000 6 N 1.019311 1.018520 1.019311 2.295449 2.295447 7 B 2.260266 2.277614 2.260270 1.213615 1.213616 8 F 2.640102 3.311605 2.640121 2.201674 2.201674 6 7 8 6 N 0.000000 7 B 1.696901 0.000000 8 F 2.419642 1.393457 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 -1.255197 -0.786161 0.823235 2 1 0 -1.986480 0.449133 0.000017 3 1 0 -1.255215 -0.786139 -0.823250 4 1 0 0.225953 1.295865 -1.027098 5 1 0 0.225952 1.295864 1.027098 6 7 0 -1.192174 -0.188410 0.000000 7 5 0 0.282096 0.651830 0.000000 8 9 0 1.219969 -0.378760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3447029 8.5284965 7.3890038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.61342 -14.41282 -6.73564 -1.10975 -0.94880 Alpha occ. eigenvalues -- -0.55307 -0.55095 -0.51422 -0.41644 -0.37627 Alpha occ. eigenvalues -- -0.37219 -0.30298 -0.25185 Alpha virt. eigenvalues -- 0.03023 0.10284 0.10498 0.16511 0.20325 Alpha virt. eigenvalues -- 0.25426 0.26058 0.44649 0.44864 0.57246 Alpha virt. eigenvalues -- 0.61578 0.65315 0.65865 0.75093 0.79873 Alpha virt. eigenvalues -- 0.79993 0.85714 0.92479 0.95548 1.16169 Alpha virt. eigenvalues -- 1.16674 1.17636 1.36968 1.42353 1.42612 Alpha virt. eigenvalues -- 1.53763 1.55031 1.60276 1.66878 1.75648 Alpha virt. eigenvalues -- 1.84464 1.93008 1.95651 1.99863 2.03626 Alpha virt. eigenvalues -- 2.18164 2.18237 2.21812 2.27548 2.30676 Alpha virt. eigenvalues -- 2.39470 2.44369 2.44372 2.69426 2.71992 Alpha virt. eigenvalues -- 2.72134 2.90573 2.92107 3.04920 3.12386 Alpha virt. eigenvalues -- 3.16445 3.21907 3.38181 3.39817 3.61321 Alpha virt. eigenvalues -- 4.10669 4.39483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415739 -0.017720 -0.021870 0.004473 -0.003791 0.327252 2 H -0.017720 0.415421 -0.017720 0.001837 0.001837 0.319832 3 H -0.021870 -0.017720 0.415739 -0.003791 0.004473 0.327253 4 H 0.004473 0.001837 -0.003791 0.933102 -0.060329 -0.034395 5 H -0.003791 0.001837 0.004473 -0.060329 0.933103 -0.034396 6 N 0.327252 0.319832 0.327253 -0.034395 -0.034396 6.618599 7 B -0.008812 -0.002561 -0.008812 0.362579 0.362578 0.128252 8 F 0.002506 0.001431 0.002506 -0.030869 -0.030869 -0.036288 7 8 1 H -0.008812 0.002506 2 H -0.002561 0.001431 3 H -0.008812 0.002506 4 H 0.362579 -0.030869 5 H 0.362578 -0.030869 6 N 0.128252 -0.036288 7 B 3.374412 0.398131 8 F 0.398131 9.028454 Mulliken charges: 1 1 H 0.302222 2 H 0.297645 3 H 0.302222 4 H -0.172607 5 H -0.172607 6 N -0.616108 7 B 0.394233 8 F -0.335001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 6 N 0.285981 7 B 0.049019 8 F -0.335001 Electronic spatial extent (au): = 193.6122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2441 Y= -2.0243 Z= 0.0000 Tot= 5.6212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2214 YY= -20.2335 ZZ= -19.0625 XY= 1.1749 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9511 YY= -2.0610 ZZ= -0.8900 XY= 1.1749 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0800 YYY= -13.8826 ZZZ= -0.0001 XYY= -2.0713 XXY= -1.2637 XXZ= 0.0000 XZZ= -1.9190 YZZ= -6.9145 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5378 YYYY= -68.1037 ZZZZ= -36.2294 XXXY= -6.1666 XXXZ= 0.0000 YYYX= -3.2845 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -28.8907 XXZZ= -25.2409 YYZZ= -17.9559 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.3946 N-N= 7.552692547701D+01 E-N=-5.812535728183D+02 KE= 1.810469213429D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|B1F1H5N1|MWT12|0 5-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine scf=conver=9||NH3BH3 fluorine MWT Optimisation B3LYP/6- 31G (dp)||0,1|H,-3.6214106094,1.2055035686,0.0155201133|H,-3.634987983 8,-0.2251818361,-0.8159658108|H,-3.6213397317,-0.2203800954,0.83878629 47|H,-1.2960854874,-0.9264363424,0.0234145039|H,-1.2961817504,0.852513 9804,-1.0037435735|N,-3.2672243172,0.2497491921,0.0065754092|B,-1.5703 646632,0.2557607517,0.0168307982|F,-1.275380277,0.9367508719,1.1962199 645||Version=EM64W-G09RevD.01|State=1-A|HF=-182.5211385|RMSD=2.706e-01 0|RMSF=8.200e-007|Dipole=-2.1844927,-0.1725818,-0.2986964|Quadrupole=2 .0155967,-0.8347363,-1.1808604,0.5909519,1.0232286,-0.2996916|PG=C01 [ X(B1F1H5N1)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 15:07:52 2015.