Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8732. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 30-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.60454 3.56499 0. H -0.60476 1.99772 -0.90492 H -0.60482 1.99768 0.90486 H 1.68633 1.47538 0.00006 H 1.68585 3.04261 -0.90498 H 1.68587 3.04269 0.90492 N -0.20942 2.52006 0. B 1.29083 2.52006 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.604538 3.564994 0.000000 2 1 0 -0.604760 1.997721 -0.904922 3 1 0 -0.604819 1.997676 0.904863 4 1 0 1.686326 1.475384 0.000060 5 1 0 1.685848 3.042605 -0.904978 6 1 0 1.685866 3.042687 0.904921 7 7 0 -0.209424 2.520063 0.000000 8 5 0 1.290826 2.520063 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.86D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2091363503 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41548 -6.62151 -0.92929 -0.53290 -0.53290 Alpha occ. eigenvalues -- -0.52864 -0.37793 -0.26872 -0.26871 Alpha virt. eigenvalues -- -0.02773 0.03872 0.03872 0.13701 0.17687 Alpha virt. eigenvalues -- 0.17690 0.18463 0.26058 0.26059 0.28819 Alpha virt. eigenvalues -- 0.29392 0.29393 0.46704 0.52455 0.58319 Alpha virt. eigenvalues -- 0.58321 0.60953 0.60954 0.66545 0.68561 Alpha virt. eigenvalues -- 0.84669 0.84670 1.06666 1.10728 1.10737 Alpha virt. eigenvalues -- 1.28882 1.28891 1.31391 1.36418 1.51295 Alpha virt. eigenvalues -- 1.56056 1.56061 1.68136 1.68145 1.72282 Alpha virt. eigenvalues -- 1.72293 1.78257 1.93048 2.00062 2.08515 Alpha virt. eigenvalues -- 2.08521 2.21220 2.21224 2.21903 2.43825 Alpha virt. eigenvalues -- 2.43830 2.46392 2.52065 2.52067 2.64816 Alpha virt. eigenvalues -- 2.64817 2.68413 2.79944 2.80111 2.80127 Alpha virt. eigenvalues -- 3.02367 3.02400 3.05133 4.33680 4.40159 Alpha virt. eigenvalues -- 4.40162 14.81442 35.35183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.510346 -0.027440 -0.027440 0.010575 -0.008593 -0.008596 2 H -0.027440 0.510400 -0.027441 -0.008582 -0.008591 0.010585 3 H -0.027440 -0.027441 0.510397 -0.008584 0.010584 -0.008587 4 H 0.010575 -0.008582 -0.008584 0.747162 -0.034067 -0.034068 5 H -0.008593 -0.008591 0.010584 -0.034067 0.747338 -0.034068 6 H -0.008596 0.010585 -0.008587 -0.034068 -0.034068 0.747331 7 N 0.340580 0.340537 0.340535 -0.020885 -0.020903 -0.020903 8 B -0.040663 -0.040658 -0.040653 0.438697 0.438616 0.438620 7 8 1 H 0.340580 -0.040663 2 H 0.340537 -0.040658 3 H 0.340535 -0.040653 4 H -0.020885 0.438697 5 H -0.020903 0.438616 6 H -0.020903 0.438620 7 N 6.116530 0.253301 8 B 0.253301 3.706677 Mulliken charges: 1 1 H 0.251230 2 H 0.251190 3 H 0.251188 4 H -0.090248 5 H -0.090317 6 H -0.090314 7 N -0.328792 8 B -0.153937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.424816 8 B -0.424816 Electronic spatial extent (au): = 536.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6184 Y= -0.0003 Z= -0.0001 Tot= 5.6184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9840 YY= -15.6272 ZZ= -15.6260 XY= -14.1595 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2383 YY= 2.1185 ZZ= 2.1197 XY= -14.1595 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.1348 YYY= -116.0448 ZZZ= 0.0000 XYY= -51.0836 XXY= -55.4034 XXZ= 0.0001 XZZ= -15.3999 YZZ= -41.4767 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.7559 YYYY= -609.8645 ZZZZ= -35.5531 XXXY= -108.7060 XXXZ= -0.0002 YYYX= -206.5266 YYYZ= -0.0013 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -173.1639 XXZZ= -33.5386 YYZZ= -121.6619 XXYZ= 0.0002 YYXZ= -0.0003 ZZXY= -38.6397 N-N= 4.172741925952D+01 E-N=-2.760767736639D+02 KE= 8.286505456962D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015227580 -0.058638144 0.000000666 2 1 0.015242421 0.029309366 0.050780680 3 1 0.015247040 0.029312362 -0.050774823 4 1 0.010935523 -0.050082583 0.000001373 5 1 0.010913118 0.025004825 -0.043302855 6 1 0.010913468 0.025009955 0.043301242 7 7 -0.095655034 -0.000002167 -0.000008208 8 5 0.017175883 0.000086387 0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.095655034 RMS 0.034352315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060233695 RMS 0.027841232 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-5.86569623D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.06080168 RMS(Int)= 0.00109633 Iteration 2 RMS(Cart)= 0.00153211 RMS(Int)= 0.00019347 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00019346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.06023 0.00000 -0.11946 -0.11946 1.99162 R2 2.11110 -0.06023 0.00000 -0.11946 -0.11946 1.99164 R3 2.11109 -0.06023 0.00000 -0.11946 -0.11946 1.99163 R4 2.11090 0.05071 0.00000 0.10055 0.10055 2.21145 R5 2.11115 0.05063 0.00000 0.10043 0.10043 2.21158 R6 2.11115 0.05063 0.00000 0.10043 0.10043 2.21158 R7 2.83506 0.04994 0.00000 0.09776 0.09776 2.93282 A1 1.88829 -0.00685 0.00000 -0.02342 -0.02365 1.86464 A2 1.88831 -0.00685 0.00000 -0.02343 -0.02365 1.86466 A3 1.93230 0.00656 0.00000 0.02244 0.02219 1.95450 A4 1.88832 -0.00685 0.00000 -0.02343 -0.02366 1.86467 A5 1.93251 0.00655 0.00000 0.02242 0.02217 1.95468 A6 1.93257 0.00655 0.00000 0.02240 0.02215 1.95472 A7 1.88840 0.00790 0.00000 0.02702 0.02667 1.91507 A8 1.88837 0.00790 0.00000 0.02702 0.02668 1.91505 A9 1.93271 -0.00759 0.00000 -0.02598 -0.02632 1.90639 A10 1.88842 0.00788 0.00000 0.02697 0.02662 1.91505 A11 1.93220 -0.00753 0.00000 -0.02577 -0.02612 1.90609 A12 1.93222 -0.00754 0.00000 -0.02578 -0.02612 1.90610 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00003 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.060234 0.000015 NO RMS Force 0.027841 0.000010 NO Maximum Displacement 0.127844 0.000060 NO RMS Displacement 0.060293 0.000040 NO Predicted change in Energy=-3.010746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.626337 3.497342 -0.000002 2 1 0 -0.626478 2.031520 -0.846344 3 1 0 -0.626521 2.031480 0.846289 4 1 0 1.705638 1.415158 0.000061 5 1 0 1.705286 3.072714 -0.957079 6 1 0 1.705296 3.072802 0.957023 7 7 0 -0.231770 2.520069 -0.000004 8 5 0 1.320213 2.520112 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.692610 0.000000 3 H 1.692619 1.692633 0.000000 4 H 3.126275 2.556378 2.556349 0.000000 5 H 2.555928 2.556065 3.126280 1.914055 0.000000 6 H 2.555904 3.126271 2.556166 1.914043 1.914102 7 N 1.053919 1.053928 1.053926 2.230332 2.230156 8 B 2.178080 2.178216 2.178242 1.170247 1.170320 6 7 8 6 H 0.000000 7 N 2.230166 0.000000 8 B 1.170320 1.551983 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.8087803 19.1478820 19.1477496 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4048612992 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.59D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= -0.001699 0.000017 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2406907702 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008732431 -0.024360556 0.000000747 2 1 0.008741643 0.012176843 0.021099016 3 1 0.008743348 0.012178443 -0.021095623 4 1 0.001152708 -0.019905193 0.000000089 5 1 0.001150766 0.009935767 -0.017209506 6 1 0.001150393 0.009937869 0.017208869 7 7 -0.053351279 -0.000003339 -0.000005150 8 5 0.023679991 0.000040167 0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.053351279 RMS 0.016591196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027133858 RMS 0.012055430 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-02 DEPred=-3.01D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05702 0.05703 0.06193 0.06195 Eigenvalues --- 0.15327 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16298 0.28437 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31953 0.33725 RFO step: Lambda=-1.62160114D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.68697. Iteration 1 RMS(Cart)= 0.04175016 RMS(Int)= 0.00151673 Iteration 2 RMS(Cart)= 0.00153910 RMS(Int)= 0.00072264 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00072264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99162 -0.02586 -0.08207 -0.00501 -0.08708 1.90454 R2 1.99164 -0.02586 -0.08207 -0.00503 -0.08710 1.90453 R3 1.99163 -0.02586 -0.08206 -0.00503 -0.08710 1.90454 R4 2.21145 0.01917 0.06907 -0.00945 0.05963 2.27107 R5 2.21158 0.01914 0.06899 -0.00945 0.05955 2.27113 R6 2.21158 0.01914 0.06899 -0.00945 0.05955 2.27113 R7 2.93282 0.02713 0.06716 0.03372 0.10087 3.03370 A1 1.86464 -0.00101 -0.01625 0.02077 0.00436 1.86900 A2 1.86466 -0.00101 -0.01625 0.02075 0.00435 1.86900 A3 1.95450 0.00094 0.01525 -0.01903 -0.00395 1.95055 A4 1.86467 -0.00101 -0.01625 0.02075 0.00434 1.86901 A5 1.95468 0.00093 0.01523 -0.01909 -0.00403 1.95065 A6 1.95472 0.00092 0.01522 -0.01910 -0.00405 1.95067 A7 1.91507 0.00604 0.01832 0.02848 0.04515 1.96022 A8 1.91505 0.00604 0.01833 0.02848 0.04516 1.96021 A9 1.90639 -0.00611 -0.01808 -0.02880 -0.04834 1.85805 A10 1.91505 0.00603 0.01829 0.02850 0.04514 1.96019 A11 1.90609 -0.00608 -0.01794 -0.02874 -0.04813 1.85796 A12 1.90610 -0.00608 -0.01794 -0.02874 -0.04813 1.85797 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D3 1.04708 0.00000 0.00002 0.00002 0.00004 1.04712 D4 -1.04734 0.00000 0.00001 0.00004 0.00005 -1.04729 D5 1.04713 0.00000 -0.00001 0.00001 0.00000 1.04713 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027134 0.000015 NO RMS Force 0.012055 0.000010 NO Maximum Displacement 0.089817 0.000060 NO RMS Displacement 0.041857 0.000040 NO Predicted change in Energy=-7.873103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623197 3.456102 -0.000005 2 1 0 -0.623215 2.052105 -0.810631 3 1 0 -0.623243 2.052080 0.810585 4 1 0 1.696362 1.367629 0.000056 5 1 0 1.696185 3.096471 -0.998207 6 1 0 1.696181 3.096559 0.998157 7 7 0 -0.249555 2.520084 -0.000010 8 5 0 1.355809 2.520167 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621211 0.000000 3 H 1.621214 1.621216 0.000000 4 H 3.121230 2.550718 2.550686 0.000000 5 H 2.550544 2.550589 3.121254 1.996353 0.000000 6 H 2.550512 3.121249 2.550656 1.996348 1.996363 7 N 1.007839 1.007836 1.007837 2.261581 2.261531 8 B 2.189164 2.189233 2.189246 1.201799 1.201831 6 7 8 6 H 0.000000 7 N 2.261537 0.000000 8 B 1.201831 1.605364 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.8199057 18.4572604 18.4572296 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2355254928 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.94D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= 0.003776 0.000027 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2481455466 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002429537 0.009002958 0.000000180 2 1 -0.002427709 -0.004504201 -0.007799873 3 1 -0.002427061 -0.004503452 0.007799447 4 1 -0.000318345 -0.003666715 -0.000000267 5 1 -0.000318904 0.001826985 -0.003165480 6 1 -0.000319213 0.001827273 0.003165496 7 7 -0.005720266 0.000004024 -0.000000137 8 5 0.013961035 0.000013127 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.013961035 RMS 0.004695201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013004573 RMS 0.004154291 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.45D-03 DEPred=-7.87D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1478D-01 Trust test= 9.47D-01 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05743 0.05744 0.06681 0.06681 Eigenvalues --- 0.14057 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16311 0.25143 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32481 0.45487 RFO step: Lambda=-1.50573508D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.00126. Iteration 1 RMS(Cart)= 0.01411731 RMS(Int)= 0.00015119 Iteration 2 RMS(Cart)= 0.00018050 RMS(Int)= 0.00006508 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90454 0.00926 0.00011 0.01804 0.01815 1.92269 R2 1.90453 0.00927 0.00011 0.01805 0.01816 1.92270 R3 1.90454 0.00926 0.00011 0.01805 0.01816 1.92270 R4 2.27107 0.00343 -0.00008 0.01860 0.01852 2.28960 R5 2.27113 0.00341 -0.00008 0.01856 0.01849 2.28962 R6 2.27113 0.00341 -0.00008 0.01856 0.01849 2.28962 R7 3.03370 0.01300 -0.00013 0.04981 0.04968 3.08338 A1 1.86900 0.00103 -0.00001 0.00536 0.00535 1.87435 A2 1.86900 0.00103 -0.00001 0.00536 0.00534 1.87435 A3 1.95055 -0.00095 0.00000 -0.00492 -0.00493 1.94562 A4 1.86901 0.00103 -0.00001 0.00535 0.00534 1.87435 A5 1.95065 -0.00095 0.00001 -0.00497 -0.00498 1.94567 A6 1.95067 -0.00095 0.00001 -0.00498 -0.00499 1.94568 A7 1.96022 0.00151 -0.00006 0.01300 0.01280 1.97301 A8 1.96021 0.00151 -0.00006 0.01301 0.01280 1.97301 A9 1.85805 -0.00172 0.00006 -0.01481 -0.01488 1.84317 A10 1.96019 0.00151 -0.00006 0.01301 0.01280 1.97299 A11 1.85796 -0.00171 0.00006 -0.01474 -0.01481 1.84315 A12 1.85797 -0.00171 0.00006 -0.01474 -0.01481 1.84316 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D3 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04713 0.00000 0.00000 0.00002 0.00002 1.04715 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013005 0.000015 NO RMS Force 0.004154 0.000010 NO Maximum Displacement 0.034312 0.000060 NO RMS Displacement 0.014059 0.000040 NO Predicted change in Energy=-7.570486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630232 3.466881 -0.000010 2 1 0 -0.630199 2.046697 -0.819969 3 1 0 -0.630218 2.046686 0.819929 4 1 0 1.699977 1.353269 0.000049 5 1 0 1.699866 3.103651 -1.010626 6 1 0 1.699856 3.103731 1.010583 7 7 0 -0.257688 2.520095 -0.000012 8 5 0 1.373966 2.520187 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639895 0.000000 3 H 1.639895 1.639897 0.000000 4 H 3.145987 2.565735 2.565705 0.000000 5 H 2.565666 2.565679 3.146013 2.021212 0.000000 6 H 2.565636 3.146013 2.565724 2.021211 2.021209 7 N 1.017445 1.017447 1.017447 2.279020 2.279012 8 B 2.216538 2.216578 2.216583 1.211602 1.211613 6 7 8 6 H 0.000000 7 N 2.279015 0.000000 8 B 1.211613 1.631654 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.0204091 18.0121484 18.0121470 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7774842966 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.27D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= 0.002507 0.000014 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2490594693 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000211714 0.000609416 -0.000000183 2 1 0.000214336 -0.000304551 -0.000526787 3 1 0.000214429 -0.000304566 0.000527380 4 1 -0.000715703 0.000924100 -0.000000235 5 1 -0.000716438 -0.000464137 0.000802924 6 1 -0.000716618 -0.000464343 -0.000802749 7 7 -0.006961056 0.000001022 -0.000000495 8 5 0.008469337 0.000003058 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.008469337 RMS 0.002287178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006320577 RMS 0.001294173 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.14D-04 DEPred=-7.57D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 1.2021D+00 2.2838D-01 Trust test= 1.21D+00 RLast= 7.61D-02 DXMaxT set to 7.15D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05793 0.05794 0.06828 0.06828 Eigenvalues --- 0.11205 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16299 0.21485 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37023 0.45019 RFO step: Lambda=-1.75027761D-04 EMin= 8.94965544D-03 Quartic linear search produced a step of 0.30504. Iteration 1 RMS(Cart)= 0.00651449 RMS(Int)= 0.00006245 Iteration 2 RMS(Cart)= 0.00004691 RMS(Int)= 0.00004760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92269 0.00049 0.00554 -0.00515 0.00038 1.92308 R2 1.92270 0.00049 0.00554 -0.00516 0.00038 1.92307 R3 1.92270 0.00049 0.00554 -0.00516 0.00038 1.92307 R4 2.28960 -0.00108 0.00565 -0.00407 0.00158 2.29118 R5 2.28962 -0.00109 0.00564 -0.00408 0.00155 2.29117 R6 2.28962 -0.00109 0.00564 -0.00408 0.00155 2.29117 R7 3.08338 0.00632 0.01515 0.02314 0.03830 3.12168 A1 1.87435 0.00040 0.00163 0.00245 0.00407 1.87842 A2 1.87435 0.00040 0.00163 0.00245 0.00407 1.87842 A3 1.94562 -0.00037 -0.00150 -0.00226 -0.00378 1.94184 A4 1.87435 0.00041 0.00163 0.00245 0.00407 1.87842 A5 1.94567 -0.00038 -0.00152 -0.00230 -0.00383 1.94184 A6 1.94568 -0.00038 -0.00152 -0.00230 -0.00383 1.94184 A7 1.97301 0.00050 0.00390 0.00391 0.00770 1.98071 A8 1.97301 0.00050 0.00390 0.00391 0.00770 1.98071 A9 1.84317 -0.00059 -0.00454 -0.00463 -0.00926 1.83391 A10 1.97299 0.00050 0.00391 0.00392 0.00771 1.98070 A11 1.84315 -0.00059 -0.00452 -0.00463 -0.00923 1.83392 A12 1.84316 -0.00059 -0.00452 -0.00463 -0.00924 1.83392 D1 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D3 1.04714 0.00000 0.00001 0.00002 0.00003 1.04717 D4 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04722 D5 1.04715 0.00000 0.00001 0.00002 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006321 0.000015 NO RMS Force 0.001294 0.000010 NO Maximum Displacement 0.024143 0.000060 NO RMS Displacement 0.006494 0.000040 NO Predicted change in Energy=-1.329088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.634215 3.468483 -0.000021 2 1 0 -0.634137 2.045884 -0.821347 3 1 0 -0.634151 2.045893 0.821319 4 1 0 1.702150 1.349502 0.000040 5 1 0 1.702067 3.105535 -1.013878 6 1 0 1.702051 3.105601 1.013844 7 7 0 -0.265179 2.520105 -0.000014 8 5 0 1.386742 2.520195 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642669 0.000000 3 H 1.642669 1.642666 0.000000 4 H 3.154153 2.572521 2.572501 0.000000 5 H 2.572518 2.572504 3.154156 2.027728 0.000000 6 H 2.572498 3.154156 2.572525 2.027729 2.027722 7 N 1.017648 1.017646 1.017647 2.289257 2.289259 8 B 2.232379 2.232383 2.232383 1.212438 1.212436 6 7 8 6 H 0.000000 7 N 2.289259 0.000000 8 B 1.212435 1.651921 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6347608 17.7155745 17.7155589 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5756688624 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= 0.000642 0.000011 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2492342026 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000191670 0.000065927 -0.000000152 2 1 0.000191478 -0.000033403 -0.000058217 3 1 0.000191624 -0.000033174 0.000058042 4 1 -0.000460937 0.001637679 -0.000000089 5 1 -0.000460513 -0.000818255 0.001416768 6 1 -0.000460483 -0.000818500 -0.001416627 7 7 -0.002684188 0.000001268 0.000000317 8 5 0.003491350 -0.000001542 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491350 RMS 0.001083781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109416 RMS 0.000690190 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-04 DEPred=-1.33D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.2021D+00 1.3424D-01 Trust test= 1.31D+00 RLast= 4.47D-02 DXMaxT set to 7.15D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05832 0.05832 0.06918 0.06918 Eigenvalues --- 0.09105 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16258 0.19756 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.34739 0.46448 RFO step: Lambda=-3.36234299D-05 EMin= 8.94965421D-03 Quartic linear search produced a step of 0.43450. Iteration 1 RMS(Cart)= 0.00327216 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92308 -0.00001 0.00017 0.00005 0.00021 1.92329 R2 1.92307 -0.00001 0.00016 0.00005 0.00022 1.92329 R3 1.92307 -0.00001 0.00016 0.00005 0.00022 1.92329 R4 2.29118 -0.00170 0.00069 -0.00532 -0.00464 2.28654 R5 2.29117 -0.00170 0.00068 -0.00532 -0.00464 2.28653 R6 2.29117 -0.00170 0.00068 -0.00532 -0.00464 2.28653 R7 3.12168 0.00211 0.01664 0.00271 0.01935 3.14103 A1 1.87842 0.00019 0.00177 0.00064 0.00240 1.88082 A2 1.87842 0.00019 0.00177 0.00064 0.00240 1.88082 A3 1.94184 -0.00018 -0.00164 -0.00060 -0.00225 1.93959 A4 1.87842 0.00019 0.00177 0.00064 0.00240 1.88082 A5 1.94184 -0.00018 -0.00166 -0.00060 -0.00227 1.93958 A6 1.94184 -0.00018 -0.00167 -0.00060 -0.00227 1.93957 A7 1.98071 0.00002 0.00334 -0.00070 0.00261 1.98331 A8 1.98071 0.00002 0.00335 -0.00070 0.00261 1.98332 A9 1.83391 -0.00003 -0.00402 0.00085 -0.00320 1.83072 A10 1.98070 0.00002 0.00335 -0.00070 0.00261 1.98332 A11 1.83392 -0.00003 -0.00401 0.00085 -0.00319 1.83073 A12 1.83392 -0.00003 -0.00401 0.00085 -0.00319 1.83073 D1 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00002 -1.04721 D3 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D4 -1.04722 0.00000 0.00002 0.00001 0.00003 -1.04720 D5 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 -3.14159 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.002109 0.000015 NO RMS Force 0.000690 0.000010 NO Maximum Displacement 0.011281 0.000060 NO RMS Displacement 0.003272 0.000040 NO Predicted change in Energy=-3.222561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636392 3.469420 -0.000033 2 1 0 -0.636299 2.045403 -0.822155 3 1 0 -0.636310 2.045433 0.822139 4 1 0 1.703743 1.350873 0.000030 5 1 0 1.703671 3.104855 -1.012686 6 1 0 1.703653 3.104904 1.012662 7 7 0 -0.269452 2.520109 -0.000014 8 5 0 1.392711 2.520199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644296 0.000000 3 H 1.644295 1.644294 0.000000 4 H 3.156655 2.575686 2.575679 0.000000 5 H 2.575707 2.575694 3.156655 2.025350 0.000000 6 H 2.575701 3.156655 2.575696 2.025351 2.025348 7 N 1.017760 1.017762 1.017761 2.293602 2.293610 8 B 2.240152 2.240145 2.240143 1.209984 1.209980 6 7 8 6 H 0.000000 7 N 2.293609 0.000000 8 B 1.209980 1.662163 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6811050 17.5718616 17.5718550 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4951513870 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= -0.000186 0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2492748999 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000148466 -0.000247536 -0.000000067 2 1 0.000148378 0.000124588 0.000215304 3 1 0.000148248 0.000124482 -0.000215159 4 1 -0.000183015 0.000790072 0.000000011 5 1 -0.000182539 -0.000393974 0.000682314 6 1 -0.000182488 -0.000394082 -0.000682268 7 7 -0.000606176 -0.000001105 -0.000000041 8 5 0.000709125 -0.000002446 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790072 RMS 0.000358654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810650 RMS 0.000283633 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 1 2 3 4 5 6 DE= -4.07D-05 DEPred=-3.22D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.2021D+00 6.8607D-02 Trust test= 1.26D+00 RLast= 2.29D-02 DXMaxT set to 7.15D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05855 0.05855 0.06949 0.06949 Eigenvalues --- 0.08286 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.19130 0.26554 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.32530941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26760 -0.26760 Iteration 1 RMS(Cart)= 0.00106051 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92329 -0.00028 0.00006 -0.00049 -0.00043 1.92286 R2 1.92329 -0.00029 0.00006 -0.00049 -0.00043 1.92286 R3 1.92329 -0.00029 0.00006 -0.00049 -0.00043 1.92286 R4 2.28654 -0.00081 -0.00124 -0.00194 -0.00318 2.28336 R5 2.28653 -0.00081 -0.00124 -0.00193 -0.00317 2.28336 R6 2.28653 -0.00081 -0.00124 -0.00193 -0.00317 2.28336 R7 3.14103 0.00016 0.00518 -0.00230 0.00288 3.14391 A1 1.88082 0.00005 0.00064 -0.00006 0.00058 1.88140 A2 1.88082 0.00005 0.00064 -0.00006 0.00058 1.88140 A3 1.93959 -0.00004 -0.00060 0.00005 -0.00055 1.93903 A4 1.88082 0.00005 0.00064 -0.00006 0.00058 1.88140 A5 1.93958 -0.00004 -0.00061 0.00006 -0.00055 1.93903 A6 1.93957 -0.00004 -0.00061 0.00006 -0.00055 1.93902 A7 1.98331 -0.00003 0.00070 -0.00058 0.00011 1.98343 A8 1.98332 -0.00003 0.00070 -0.00058 0.00011 1.98343 A9 1.83072 0.00004 -0.00086 0.00072 -0.00013 1.83058 A10 1.98332 -0.00003 0.00070 -0.00059 0.00011 1.98343 A11 1.83073 0.00004 -0.00085 0.00072 -0.00014 1.83059 A12 1.83073 0.00004 -0.00085 0.00072 -0.00014 1.83059 D1 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D9 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000811 0.000015 NO RMS Force 0.000284 0.000010 NO Maximum Displacement 0.002991 0.000060 NO RMS Displacement 0.001061 0.000040 NO Predicted change in Energy=-4.336540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636551 3.469409 -0.000036 2 1 0 -0.636460 2.045408 -0.822142 3 1 0 -0.636472 2.045442 0.822130 4 1 0 1.703909 1.352456 0.000028 5 1 0 1.703833 3.104066 -1.011316 6 1 0 1.703816 3.104111 1.011295 7 7 0 -0.270217 2.520108 -0.000014 8 5 0 1.393467 2.520197 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644274 0.000000 3 H 1.644274 1.644272 0.000000 4 H 3.155826 2.575553 2.575551 0.000000 5 H 2.575570 2.575562 3.155826 2.022610 0.000000 6 H 2.575568 3.155826 2.575561 2.022611 2.022612 7 N 1.017532 1.017532 1.017532 2.293596 2.293603 8 B 2.240977 2.240971 2.240970 1.208302 1.208300 6 7 8 6 H 0.000000 7 N 2.293602 0.000000 8 B 1.208300 1.663684 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.8021151 17.5548096 17.5548083 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4965241690 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= -0.000165 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2492797872 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055668 -0.000118696 -0.000000003 2 1 0.000055065 0.000059420 0.000102560 3 1 0.000055057 0.000059483 -0.000102665 4 1 -0.000036974 0.000115179 0.000000013 5 1 -0.000036629 -0.000057153 0.000098992 6 1 -0.000036595 -0.000057185 -0.000098985 7 7 -0.000076982 0.000000114 0.000000121 8 5 0.000021391 -0.000001161 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118696 RMS 0.000064940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130855 RMS 0.000060688 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 1 2 3 4 5 6 7 DE= -4.89D-06 DEPred=-4.34D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-03 DXNew= 1.2021D+00 1.9235D-02 Trust test= 1.13D+00 RLast= 6.41D-03 DXMaxT set to 7.15D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05860 0.05860 0.06950 0.06950 Eigenvalues --- 0.08011 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.19895 0.23074 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.44965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.84580542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27293 -0.34133 0.06840 Iteration 1 RMS(Cart)= 0.00027636 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92286 -0.00013 -0.00013 -0.00017 -0.00030 1.92255 R2 1.92286 -0.00013 -0.00013 -0.00017 -0.00030 1.92256 R3 1.92286 -0.00013 -0.00013 -0.00017 -0.00030 1.92256 R4 2.28336 -0.00012 -0.00055 0.00003 -0.00052 2.28284 R5 2.28336 -0.00012 -0.00055 0.00003 -0.00052 2.28284 R6 2.28336 -0.00012 -0.00055 0.00003 -0.00052 2.28284 R7 3.14391 -0.00009 -0.00054 0.00005 -0.00049 3.14342 A1 1.88140 0.00001 -0.00001 0.00008 0.00007 1.88148 A2 1.88140 0.00001 -0.00001 0.00008 0.00007 1.88148 A3 1.93903 -0.00001 0.00000 -0.00008 -0.00007 1.93896 A4 1.88140 0.00001 -0.00001 0.00008 0.00007 1.88147 A5 1.93903 -0.00001 0.00001 -0.00007 -0.00007 1.93896 A6 1.93902 -0.00001 0.00001 -0.00007 -0.00007 1.93896 A7 1.98343 0.00001 -0.00015 0.00015 0.00001 1.98343 A8 1.98343 0.00001 -0.00015 0.00015 0.00000 1.98343 A9 1.83058 -0.00001 0.00018 -0.00019 0.00000 1.83058 A10 1.98343 0.00001 -0.00015 0.00015 0.00000 1.98343 A11 1.83059 -0.00001 0.00018 -0.00019 -0.00001 1.83058 A12 1.83059 -0.00001 0.00018 -0.00019 -0.00001 1.83058 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.000498 0.000060 NO RMS Displacement 0.000276 0.000040 NO Predicted change in Energy=-1.700936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636313 3.469285 -0.000036 2 1 0 -0.636228 2.045470 -0.822036 3 1 0 -0.636240 2.045504 0.822023 4 1 0 1.703689 1.352720 0.000028 5 1 0 1.703610 3.103935 -1.011089 6 1 0 1.703593 3.103980 1.011068 7 7 0 -0.270106 2.520107 -0.000014 8 5 0 1.393322 2.520196 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644060 0.000000 3 H 1.644060 1.644059 0.000000 4 H 3.155227 2.575053 2.575052 0.000000 5 H 2.575063 2.575059 3.155230 2.022155 0.000000 6 H 2.575062 3.155230 2.575059 2.022155 2.022157 7 N 1.017372 1.017373 1.017373 2.293176 2.293181 8 B 2.240577 2.240576 2.240575 1.208026 1.208027 6 7 8 6 H 0.000000 7 N 2.293181 0.000000 8 B 1.208027 1.663427 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.8297614 17.5607741 17.5607722 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5035963367 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= 0.000009 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2492799662 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002105 0.000003415 -0.000000009 2 1 0.000001975 -0.000001307 -0.000002456 3 1 0.000001920 -0.000001349 0.000002530 4 1 0.000001229 0.000001867 0.000000002 5 1 0.000001407 -0.000000920 0.000001510 6 1 0.000001414 -0.000000931 -0.000001508 7 7 0.000005218 -0.000000349 -0.000000055 8 5 -0.000015269 -0.000000426 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015269 RMS 0.000003626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011218 RMS 0.000002804 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 1 2 3 4 5 6 7 8 DE= -1.79D-07 DEPred=-1.70D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.15D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05861 0.05861 0.06950 0.06950 Eigenvalues --- 0.08089 0.15746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19594 0.22660 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.43888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94946 0.07473 -0.03395 0.00976 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92255 0.00000 0.00000 0.00000 0.00001 1.92256 R2 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 R3 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 R4 2.28284 0.00000 -0.00001 0.00000 -0.00001 2.28283 R5 2.28284 0.00000 -0.00001 0.00000 0.00000 2.28284 R6 2.28284 0.00000 -0.00001 0.00000 0.00000 2.28284 R7 3.14342 -0.00001 -0.00009 -0.00001 -0.00010 3.14332 A1 1.88148 0.00000 -0.00001 0.00002 0.00001 1.88148 A2 1.88148 0.00000 -0.00001 0.00002 0.00001 1.88148 A3 1.93896 0.00000 0.00001 -0.00002 -0.00001 1.93895 A4 1.88147 0.00000 -0.00001 0.00002 0.00001 1.88148 A5 1.93896 0.00000 0.00001 -0.00002 -0.00001 1.93895 A6 1.93896 0.00000 0.00001 -0.00002 -0.00001 1.93895 A7 1.98343 0.00000 -0.00002 0.00000 -0.00002 1.98341 A8 1.98343 0.00000 -0.00002 0.00000 -0.00002 1.98341 A9 1.83058 0.00000 0.00003 0.00000 0.00003 1.83061 A10 1.98343 0.00000 -0.00002 0.00000 -0.00003 1.98341 A11 1.83058 0.00000 0.00003 0.00000 0.00003 1.83061 A12 1.83058 0.00000 0.00003 0.00000 0.00003 1.83061 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000081 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-9.158471D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636294 3.469291 -0.000036 2 1 0 -0.636210 2.045467 -0.822040 3 1 0 -0.636222 2.045502 0.822028 4 1 0 1.703681 1.352732 0.000028 5 1 0 1.703601 3.103929 -1.011079 6 1 0 1.703585 3.103974 1.011058 7 7 0 -0.270094 2.520107 -0.000013 8 5 0 1.393279 2.520196 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644070 0.000000 3 H 1.644070 1.644068 0.000000 4 H 3.155203 2.575028 2.575027 0.000000 5 H 2.575035 2.575033 3.155206 2.022135 0.000000 6 H 2.575034 3.155206 2.575033 2.022135 2.022137 7 N 1.017375 1.017375 1.017375 2.293153 2.293158 8 B 2.240523 2.240522 2.240522 1.208024 1.208025 6 7 8 6 H 0.000000 7 N 2.293158 0.000000 8 B 1.208025 1.663373 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.8303136 17.5615821 17.5615812 Standard basis: 6-311G(d,p) (5D, 7F) 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5040998445 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 off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\ptf_nh3bh3_opt.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386982. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2492799672 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001411 0.000000486 -0.000000002 2 1 0.000001140 -0.000000106 -0.000000406 3 1 0.000001139 -0.000000084 0.000000381 4 1 0.000000147 -0.000000412 -0.000000001 5 1 0.000000326 0.000000120 -0.000000341 6 1 0.000000333 0.000000112 0.000000341 7 7 -0.000002366 0.000000112 0.000000031 8 5 -0.000002130 -0.000000229 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001323 RMS 0.000000639 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 1 2 3 4 5 6 7 8 9 DE= -9.71D-10 DEPred=-9.16D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.26D-04 DXMaxT set to 7.15D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05860 0.05861 0.06949 0.06950 Eigenvalues --- 0.08499 0.14014 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.18849 0.23269 0.31852 0.31855 Eigenvalues --- 0.31860 0.31863 0.44015 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: 1.52501 -0.49392 -0.04438 0.01803 -0.00474 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 R2 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 R3 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 R4 2.28283 0.00000 0.00000 0.00000 0.00000 2.28284 R5 2.28284 0.00000 0.00000 0.00000 0.00000 2.28284 R6 2.28284 0.00000 0.00000 0.00000 0.00000 2.28284 R7 3.14332 0.00000 -0.00002 0.00000 -0.00001 3.14330 A1 1.88148 0.00000 0.00001 0.00000 0.00001 1.88150 A2 1.88148 0.00000 0.00001 0.00000 0.00001 1.88150 A3 1.93895 0.00000 -0.00001 0.00000 -0.00001 1.93894 A4 1.88148 0.00000 0.00001 0.00000 0.00001 1.88149 A5 1.93895 0.00000 -0.00001 0.00000 -0.00001 1.93894 A6 1.93895 0.00000 -0.00001 0.00000 -0.00001 1.93894 A7 1.98341 0.00000 0.00000 0.00000 0.00000 1.98340 A8 1.98341 0.00000 0.00000 0.00000 0.00000 1.98340 A9 1.83061 0.00000 0.00000 0.00000 0.00000 1.83061 A10 1.98341 0.00000 0.00000 0.00000 0.00000 1.98340 A11 1.83061 0.00000 0.00000 0.00000 0.00000 1.83062 A12 1.83061 0.00000 0.00000 0.00000 0.00000 1.83062 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-3.883390D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0174 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0174 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0174 -DE/DX = 0.0 ! ! R4 R(4,8) 1.208 -DE/DX = 0.0 ! ! R5 R(5,8) 1.208 -DE/DX = 0.0 ! ! R6 R(6,8) 1.208 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6634 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8011 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8011 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0938 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.801 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0937 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0937 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.6408 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.6408 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.8861 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.6409 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.8864 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.8864 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0001 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9998 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636294 3.469291 -0.000036 2 1 0 -0.636210 2.045467 -0.822040 3 1 0 -0.636222 2.045502 0.822028 4 1 0 1.703681 1.352732 0.000028 5 1 0 1.703601 3.103929 -1.011079 6 1 0 1.703585 3.103974 1.011058 7 7 0 -0.270094 2.520107 -0.000013 8 5 0 1.393279 2.520196 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644070 0.000000 3 H 1.644070 1.644068 0.000000 4 H 3.155203 2.575028 2.575027 0.000000 5 H 2.575035 2.575033 3.155206 2.022135 0.000000 6 H 2.575034 3.155206 2.575033 2.022135 2.022137 7 N 1.017375 1.017375 1.017375 2.293153 2.293158 8 B 2.240523 2.240522 2.240522 1.208024 1.208025 6 7 8 6 H 0.000000 7 N 2.293158 0.000000 8 B 1.208025 1.663373 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.8303136 17.5615821 17.5615812 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39196 -6.67141 -0.95346 -0.55467 -0.55467 Alpha occ. eigenvalues -- -0.51459 -0.35919 -0.27950 -0.27950 Alpha virt. eigenvalues -- -0.00662 0.06708 0.06708 0.12851 0.15384 Alpha virt. eigenvalues -- 0.15701 0.15701 0.26492 0.26492 0.29766 Alpha virt. eigenvalues -- 0.30425 0.30425 0.43423 0.51661 0.54891 Alpha virt. eigenvalues -- 0.54891 0.61170 0.63899 0.63899 0.65245 Alpha virt. eigenvalues -- 0.83316 0.83316 1.08386 1.12533 1.12533 Alpha virt. eigenvalues -- 1.21960 1.21960 1.22984 1.42697 1.44548 Alpha virt. eigenvalues -- 1.60944 1.60944 1.67794 1.68877 1.68877 Alpha virt. eigenvalues -- 1.75265 1.75265 1.84302 2.05426 2.05426 Alpha virt. eigenvalues -- 2.10323 2.12578 2.12578 2.13550 2.35100 Alpha virt. eigenvalues -- 2.35100 2.35230 2.53233 2.53233 2.64487 Alpha virt. eigenvalues -- 2.64487 2.65094 2.72030 2.72030 2.82387 Alpha virt. eigenvalues -- 2.95466 3.07118 3.07118 4.28207 4.66104 Alpha virt. eigenvalues -- 4.66105 14.59740 35.51310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470498 -0.025191 -0.025191 0.006983 -0.004846 -0.004846 2 H -0.025191 0.470498 -0.025191 -0.004846 -0.004846 0.006983 3 H -0.025191 -0.025191 0.470498 -0.004846 0.006983 -0.004846 4 H 0.006983 -0.004846 -0.004846 0.755084 -0.030344 -0.030344 5 H -0.004846 -0.004846 0.006983 -0.030344 0.755083 -0.030344 6 H -0.004846 0.006983 -0.004846 -0.030344 -0.030344 0.755083 7 N 0.361964 0.361964 0.361964 -0.020230 -0.020230 -0.020230 8 B -0.025150 -0.025150 -0.025150 0.425029 0.425029 0.425029 7 8 1 H 0.361964 -0.025150 2 H 0.361964 -0.025150 3 H 0.361964 -0.025150 4 H -0.020230 0.425029 5 H -0.020230 0.425029 6 H -0.020230 0.425029 7 N 6.121753 0.223161 8 B 0.223161 3.654958 Mulliken charges: 1 1 H 0.245777 2 H 0.245777 3 H 0.245777 4 H -0.096486 5 H -0.096486 6 H -0.096486 7 N -0.370116 8 B -0.077756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.367215 8 B -0.367215 Electronic spatial extent (au): = 544.7887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5176 Y= -0.0003 Z= 0.0000 Tot= 5.5176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8004 YY= -16.2525 ZZ= -16.2510 XY= -13.9054 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6991 YY= 1.8488 ZZ= 1.8503 XY= -13.9054 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.9556 YYY= -121.1682 ZZZ= 0.0003 XYY= -51.3212 XXY= -54.9403 XXZ= 0.0001 XZZ= -16.2770 YZZ= -42.6592 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.6246 YYYY= -640.7429 ZZZZ= -38.6098 XXXY= -115.8170 XXXZ= 0.0000 YYYX= -211.3524 YYYZ= -0.0011 ZZZX= 0.0000 ZZZY= 0.0007 XXYY= -175.5172 XXZZ= -37.0592 YYZZ= -124.6723 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= -41.0511 N-N= 4.050409984452D+01 E-N=-2.735023224714D+02 KE= 8.281760913665D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-311G(d,p)|B1H6N1|PTF11|30 -Jan-2014|0||# opt=tight b3lyp/6-311g(d,p) nosymm geom=connectivity in t=ultrafine||Title Card Required||0,1|H,-0.6362937197,3.4692905786,-0. 0000363064|H,-0.6362096968,2.0454669045,-0.8220403638|H,-0.6362224481, 2.0455015032,0.8220277395|H,1.7036812148,1.3527319613,0.0000278882|H,1 .703601109,3.1039293953,-1.0110788792|H,1.7035848387,3.1039738781,1.01 10576699|N,-0.2700937662,2.5201067817,-0.0000134831|B,1.3932787483,2.5 201958373,-0.0000002652||Version=EM64W-G09RevD.01|HF=-83.24928|RMSD=6. 585e-009|RMSF=8.170e-007|Dipole=-2.1708035,-0.0001166,-0.0000172|Quadr upole=-2.7501653,1.3745307,1.3756346,-10.338322,0.0000138,-0.0000819|P G=C01 [X(B1H6N1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 14:34:06 2014.