Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4484. 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 02-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION. chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------------- B2H6 OPTIMISATION ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.63715 -1.24101 0. H -3.63714 0.2722 0.87365 H -3.63714 0.2722 -0.87365 H -5.06381 -0.23218 0. H -2.31824 -0.94483 1.47407 H -2.62062 -2.43115 0.63307 B -2.93441 -1.26928 0.72317 B -3.99381 -0.2322 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0088 estimate D2E/DX2 ! ! R2 R(1,8) 1.07 estimate D2E/DX2 ! ! R3 R(2,7) 1.7008 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.07 estimate D2E/DX2 ! ! R6 R(4,8) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.0241 estimate D2E/DX2 ! ! R8 R(6,7) 1.2069 estimate D2E/DX2 ! ! A1 A(7,1,8) 104.9884 estimate D2E/DX2 ! ! A2 A(7,2,8) 68.7915 estimate D2E/DX2 ! ! A3 A(1,7,2) 75.5341 estimate D2E/DX2 ! ! A4 A(1,7,5) 159.3743 estimate D2E/DX2 ! ! A5 A(1,7,6) 98.8929 estimate D2E/DX2 ! ! A6 A(2,7,5) 84.064 estimate D2E/DX2 ! ! A7 A(5,7,6) 101.7302 estimate D2E/DX2 ! ! A8 A(1,8,2) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A10 A(1,8,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,3) 109.4713 estimate D2E/DX2 ! ! A12 A(2,8,4) 109.4712 estimate D2E/DX2 ! ! A13 A(3,8,4) 109.4712 estimate D2E/DX2 ! ! A14 L(2,7,6,1,-1) 174.427 estimate D2E/DX2 ! ! A15 L(2,7,6,1,-2) 187.728 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 7.3694 estimate D2E/DX2 ! ! D2 D(8,1,7,5) -1.2864 estimate D2E/DX2 ! ! D3 D(8,1,7,6) 179.6414 estimate D2E/DX2 ! ! D4 D(7,1,8,2) -12.0867 estimate D2E/DX2 ! ! D5 D(7,1,8,3) 107.9134 estimate D2E/DX2 ! ! D6 D(7,1,8,4) -132.0866 estimate D2E/DX2 ! ! D7 D(8,2,7,1) -7.6374 estimate D2E/DX2 ! ! D8 D(8,2,7,5) 169.3072 estimate D2E/DX2 ! ! D9 D(7,2,8,1) 7.3937 estimate D2E/DX2 ! ! D10 D(7,2,8,3) -112.6063 estimate D2E/DX2 ! ! D11 D(7,2,8,4) 127.3937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.637154 -1.241008 0.000000 2 1 0 -3.637135 0.272200 0.873652 3 1 0 -3.637135 0.272200 -0.873652 4 1 0 -5.063808 -0.232185 0.000000 5 1 0 -2.318241 -0.944829 1.474067 6 1 0 -2.620618 -2.431154 0.633072 7 5 0 -2.934413 -1.269278 0.723172 8 5 0 -3.993808 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 1.747303 1.747303 1.747303 0.000000 5 H 2.000031 1.892390 2.955067 3.196697 0.000000 6 H 1.688364 2.898156 3.257552 3.347450 1.734320 7 B 1.008772 1.700770 2.328051 2.476462 1.024098 8 B 1.070000 1.070000 1.070000 1.070000 2.342699 6 7 8 6 H 0.000000 7 B 1.206872 0.000000 8 B 2.668677 1.649494 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.063604 -0.635474 0.005806 2 1 0 0.531114 0.991848 -0.220472 3 1 0 1.280342 -0.055855 0.960225 4 1 0 1.491433 -0.370187 -0.745560 5 1 0 -1.346105 0.899219 0.000000 6 1 0 -1.744999 -0.788605 0.000000 7 5 0 -0.839458 0.009227 0.000000 8 5 0 0.809821 -0.017417 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.7292786 19.7463005 18.6901258 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 35.0194474298 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= 60 RedAO= T EigKep= 3.01D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.1095261608 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.9875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.80404 -6.67338 -0.72549 -0.50380 -0.47607 Alpha occ. eigenvalues -- -0.39432 -0.35217 -0.28431 Alpha virt. eigenvalues -- -0.09065 0.12740 0.13477 0.18810 0.20412 Alpha virt. eigenvalues -- 0.24271 0.26286 0.29411 0.37591 0.37999 Alpha virt. eigenvalues -- 0.38985 0.41984 0.45083 0.56097 0.60017 Alpha virt. eigenvalues -- 0.77621 0.82011 0.90142 0.94264 0.97975 Alpha virt. eigenvalues -- 1.04466 1.07102 1.19299 1.27035 1.32884 Alpha virt. eigenvalues -- 1.40076 1.53145 1.82801 1.90270 1.95560 Alpha virt. eigenvalues -- 2.00087 2.05783 2.13674 2.15305 2.23124 Alpha virt. eigenvalues -- 2.30626 2.48073 2.52762 2.65155 2.73203 Alpha virt. eigenvalues -- 2.73933 2.99257 3.09041 3.11039 3.23218 Alpha virt. eigenvalues -- 3.43613 3.46834 3.50967 3.52767 3.63938 Alpha virt. eigenvalues -- 3.66736 4.45069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408153 -0.047137 -0.011862 0.009265 0.016659 -0.036856 2 H -0.047137 0.669184 -0.006371 -0.022151 -0.054367 0.011005 3 H -0.011862 -0.006371 0.598397 0.001985 0.000099 0.000685 4 H 0.009265 -0.022151 0.001985 0.611644 0.002121 -0.000785 5 H 0.016659 -0.054367 0.000099 0.002121 0.657369 -0.068553 6 H -0.036856 0.011005 0.000685 -0.000785 -0.068553 0.784858 7 B 0.234440 0.050114 -0.012334 -0.024143 0.447866 0.387249 8 B 0.220369 0.372762 0.406475 0.404698 -0.020310 -0.031284 7 8 1 H 0.234440 0.220369 2 H 0.050114 0.372762 3 H -0.012334 0.406475 4 H -0.024143 0.404698 5 H 0.447866 -0.020310 6 H 0.387249 -0.031284 7 B 3.621150 0.208257 8 B 0.208257 3.773453 Mulliken charges: 1 1 H 0.206968 2 H 0.026960 3 H 0.022925 4 H 0.017365 5 H 0.019116 6 H -0.046318 7 B 0.087403 8 B -0.334420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.267169 8 B -0.267169 Electronic spatial extent (au): = 108.5004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0715 Y= -0.2532 Z= 0.0264 Tot= 1.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4821 YY= -16.0619 ZZ= -14.9070 XY= -0.4508 XZ= 0.1386 YZ= -0.1298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3318 YY= 0.0884 ZZ= 1.2433 XY= -0.4508 XZ= 0.1386 YZ= -0.1298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0972 YYY= 0.1179 ZZZ= 0.0585 XYY= 0.1825 XXY= 1.1114 XXZ= 0.1495 XZZ= -1.3339 YZZ= -0.0295 YYZ= 0.0033 XYZ= 0.0925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3793 YYYY= -32.7253 ZZZZ= -24.1013 XXXY= -1.9678 XXXZ= 0.0898 YYYX= -1.3519 YYYZ= -0.2973 ZZZX= 0.3474 ZZZY= -0.0936 XXYY= -25.7345 XXZZ= -21.7252 YYZZ= -9.8202 XXYZ= -0.1133 YYXZ= 0.0730 ZZXY= -0.4111 N-N= 3.501944742980D+01 E-N=-1.914219872804D+02 KE= 5.378361562697D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.087053277 -0.078594904 -0.122866865 2 1 0.010851480 0.055720583 0.057118430 3 1 0.036409539 0.033183540 -0.066473026 4 1 -0.078960409 -0.018169767 -0.002937641 5 1 0.072809277 0.056148327 0.082092984 6 1 -0.013436926 -0.007680168 -0.009760051 7 5 0.078381382 -0.093093715 0.050064743 8 5 -0.019001068 0.052486104 0.012761426 ------------------------------------------------------------------- Cartesian Forces: Max 0.122866865 RMS 0.059469480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154653872 RMS 0.045276502 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00851 0.01142 0.01710 0.06243 0.08769 Eigenvalues --- 0.09512 0.11133 0.11917 0.12104 0.15922 Eigenvalues --- 0.19217 0.24170 0.30242 0.35641 0.37230 Eigenvalues --- 0.37230 0.43532 0.43691 RFO step: Lambda=-1.37994017D-01 EMin= 8.51326998D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05686571 RMS(Int)= 0.00072951 Iteration 2 RMS(Cart)= 0.00057838 RMS(Int)= 0.00023364 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00023364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90630 0.15465 0.00000 0.15104 0.15139 2.05770 R2 2.02201 0.07263 0.00000 0.09541 0.09561 2.11761 R3 3.21399 0.06106 0.00000 0.12157 0.12136 3.33534 R4 2.02201 0.06847 0.00000 0.07685 0.07665 2.09866 R5 2.02201 0.08205 0.00000 0.08973 0.08973 2.11174 R6 2.02201 0.07896 0.00000 0.08635 0.08635 2.10836 R7 1.93527 0.12179 0.00000 0.11822 0.11822 2.05348 R8 2.28066 0.00463 0.00000 0.00680 0.00680 2.28746 A1 1.83239 -0.02565 0.00000 -0.00921 -0.00866 1.82373 A2 1.20064 0.04166 0.00000 0.03379 0.03311 1.23375 A3 1.31832 -0.00216 0.00000 -0.01370 -0.01352 1.30480 A4 2.78161 -0.00852 0.00000 -0.01880 -0.01873 2.76287 A5 1.72601 -0.00941 0.00000 -0.01927 -0.01936 1.70665 A6 1.46719 -0.00596 0.00000 -0.00387 -0.00387 1.46332 A7 1.77553 0.01793 0.00000 0.03808 0.03809 1.81362 A8 1.91063 -0.01437 0.00000 -0.01199 -0.01203 1.89860 A9 1.91063 -0.00050 0.00000 -0.01041 -0.01057 1.90007 A10 1.91063 -0.01453 0.00000 -0.03313 -0.03301 1.87763 A11 1.91063 0.00363 0.00000 0.00543 0.00518 1.91581 A12 1.91063 0.01819 0.00000 0.03100 0.03077 1.94140 A13 1.91063 0.00758 0.00000 0.01910 0.01864 1.92927 A14 3.04432 -0.01157 0.00000 -0.03298 -0.03288 3.01145 A15 3.27647 0.00581 0.00000 0.02120 0.02118 3.29765 D1 0.12862 0.00111 0.00000 0.00274 0.00269 0.13132 D2 -0.02245 -0.00496 0.00000 -0.01755 -0.01744 -0.03989 D3 3.13533 -0.00471 0.00000 -0.01847 -0.01849 3.11685 D4 -0.21095 0.00256 0.00000 -0.00283 -0.00274 -0.21369 D5 1.88344 -0.00210 0.00000 -0.00989 -0.00998 1.87347 D6 -2.30535 -0.00202 0.00000 -0.01316 -0.01321 -2.31856 D7 -0.13330 -0.00018 0.00000 -0.00264 -0.00266 -0.13596 D8 2.95497 -0.00354 0.00000 -0.01244 -0.01274 2.94223 D9 0.12904 0.00530 0.00000 0.00570 0.00559 0.13463 D10 -1.96535 0.01250 0.00000 0.02247 0.02266 -1.94269 D11 2.22344 -0.01015 0.00000 -0.02323 -0.02373 2.19971 Item Value Threshold Converged? Maximum Force 0.154654 0.000450 NO RMS Force 0.045277 0.000300 NO Maximum Displacement 0.148658 0.001800 NO RMS Displacement 0.056763 0.001200 NO Predicted change in Energy=-6.186108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.658434 -1.264548 -0.030803 2 1 0 -3.635809 0.293171 0.898412 3 1 0 -3.636417 0.321721 -0.923886 4 1 0 -5.136915 -0.230250 -0.022650 5 1 0 -2.239575 -0.944074 1.534263 6 1 0 -2.617626 -2.475767 0.645668 7 5 0 -2.896001 -1.301993 0.745707 8 5 0 -4.021536 -0.204511 -0.016398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.813957 0.000000 3 H 1.820530 1.822522 0.000000 4 H 1.804368 1.837292 1.835318 0.000000 5 H 2.136656 1.970926 3.097726 3.365724 0.000000 6 H 1.734343 2.961011 3.365616 3.440321 1.810692 7 B 1.088887 1.764988 2.443810 2.600135 1.086656 8 B 1.120593 1.110563 1.117484 1.115694 2.475255 6 7 8 6 H 0.000000 7 B 1.210472 0.000000 8 B 2.750981 1.747026 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.041191 -0.678910 0.029097 2 1 0 0.524907 1.018822 -0.267007 3 1 0 1.336503 -0.000791 1.007076 4 1 0 1.556783 -0.416809 -0.766846 5 1 0 -1.428997 0.944958 -0.019311 6 1 0 -1.768545 -0.833360 0.010643 7 5 0 -0.891446 0.000835 0.002862 8 5 0 0.855554 -0.007617 -0.001593 --------------------------------------------------------------------- Rotational constants (GHZ): 101.6004879 17.9045585 16.9452124 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4098455536 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= 60 RedAO= T EigKep= 3.97D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.017284 -0.000433 -0.005591 Ang= 2.08 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.1695740077 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.9968 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 -0.048354253 -0.055340484 -0.075620405 2 1 0.003148136 0.038247999 0.036625157 3 1 0.024835668 0.017017701 -0.037406978 4 1 -0.044551049 -0.016793474 -0.001012158 5 1 0.038430518 0.037407742 0.038888688 6 1 -0.012181369 -0.003343459 -0.006755065 7 5 0.048451312 -0.061123847 0.032485371 8 5 -0.009778962 0.043927822 0.012795390 ------------------------------------------------------------------- Cartesian Forces: Max 0.075620405 RMS 0.036758578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085160177 RMS 0.025928266 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.00D-02 DEPred=-6.19D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1067D-01 Trust test= 9.71D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09829508 RMS(Int)= 0.01911553 Iteration 2 RMS(Cart)= 0.01916222 RMS(Int)= 0.00135903 Iteration 3 RMS(Cart)= 0.00009415 RMS(Int)= 0.00135287 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00135287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.08516 0.30279 0.00000 0.30464 2.36234 R2 2.11761 0.04780 0.19121 0.00000 0.19216 2.30977 R3 3.33534 0.03939 0.24271 0.00000 0.24157 3.57691 R4 2.09866 0.03886 0.15330 0.00000 0.15221 2.25087 R5 2.11174 0.04695 0.17946 0.00000 0.17946 2.29120 R6 2.10836 0.04493 0.17270 0.00000 0.17270 2.28105 R7 2.05348 0.06376 0.23643 0.00000 0.23643 2.28992 R8 2.28746 0.00100 0.01361 0.00000 0.01361 2.30107 A1 1.82373 -0.01880 -0.01733 0.00000 -0.01434 1.80939 A2 1.23375 0.01879 0.06622 0.00000 0.06247 1.29622 A3 1.30480 0.00266 -0.02704 0.00000 -0.02604 1.27876 A4 2.76287 -0.00701 -0.03746 0.00000 -0.03709 2.72579 A5 1.70665 -0.00884 -0.03871 0.00000 -0.03917 1.66748 A6 1.46332 -0.00919 -0.00774 0.00000 -0.00769 1.45563 A7 1.81362 0.01584 0.07618 0.00000 0.07627 1.88989 A8 1.89860 -0.00316 -0.02407 0.00000 -0.02426 1.87434 A9 1.90007 -0.00382 -0.02113 0.00000 -0.02204 1.87802 A10 1.87763 -0.01478 -0.06601 0.00000 -0.06510 1.81252 A11 1.91581 0.00151 0.01036 0.00000 0.00864 1.92445 A12 1.94140 0.01140 0.06154 0.00000 0.05989 2.00129 A13 1.92927 0.00806 0.03728 0.00000 0.03432 1.96359 A14 3.01145 -0.00618 -0.06576 0.00000 -0.06521 2.94624 A15 3.29765 0.00570 0.04237 0.00000 0.04225 3.33990 D1 0.13132 0.00082 0.00539 0.00000 0.00515 0.13646 D2 -0.03989 -0.00533 -0.03488 0.00000 -0.03422 -0.07411 D3 3.11685 -0.00488 -0.03698 0.00000 -0.03710 3.07975 D4 -0.21369 0.00019 -0.00548 0.00000 -0.00499 -0.21869 D5 1.87347 -0.00208 -0.01996 0.00000 -0.02056 1.85291 D6 -2.31856 -0.00308 -0.02643 0.00000 -0.02674 -2.34530 D7 -0.13596 -0.00116 -0.00533 0.00000 -0.00543 -0.14139 D8 2.94223 -0.00460 -0.02547 0.00000 -0.02713 2.91511 D9 0.13463 0.00365 0.01117 0.00000 0.01052 0.14515 D10 -1.94269 0.00931 0.04531 0.00000 0.04642 -1.89627 D11 2.19971 -0.00966 -0.04745 0.00000 -0.05046 2.14925 Item Value Threshold Converged? Maximum Force 0.085160 0.000450 NO RMS Force 0.025928 0.000300 NO Maximum Displacement 0.301005 0.001800 NO RMS Displacement 0.112855 0.001200 NO Predicted change in Energy=-2.489275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.703244 -1.309473 -0.091128 2 1 0 -3.633131 0.332862 0.948513 3 1 0 -3.632147 0.419515 -1.021659 4 1 0 -5.281978 -0.230320 -0.071258 5 1 0 -2.080290 -0.940075 1.650194 6 1 0 -2.614279 -2.563114 0.671681 7 5 0 -2.819213 -1.368731 0.790753 8 5 0 -4.078031 -0.146917 -0.046783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.945002 0.000000 3 H 1.964775 1.972077 0.000000 4 H 1.912425 2.018861 2.011837 0.000000 5 H 2.408866 2.126979 3.375728 3.703776 0.000000 6 H 1.827386 3.082429 3.577643 3.620843 1.968981 7 B 1.250095 1.892821 2.672737 2.846797 1.211772 8 B 1.222279 1.191107 1.212453 1.207081 2.738576 6 7 8 6 H 0.000000 7 B 1.217672 0.000000 8 B 2.914921 1.943944 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.006205 -0.760901 0.079938 2 1 0 0.512473 1.064464 -0.361389 3 1 0 1.442778 0.114446 1.095007 4 1 0 1.687166 -0.518030 -0.799126 5 1 0 -1.592774 1.035332 -0.059521 6 1 0 -1.813739 -0.918995 0.033580 7 5 0 -0.996025 -0.017060 0.009435 8 5 0 0.947603 0.013796 -0.007133 --------------------------------------------------------------------- Rotational constants (GHZ): 85.0703721 14.9053521 14.0952499 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.6335704221 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= 60 RedAO= T EigKep= 6.71D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.032507 -0.000794 -0.009785 Ang= 3.89 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2132602559 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0108 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 -0.004887749 -0.020526005 -0.020725779 2 1 -0.009790592 0.014176635 0.004889498 3 1 0.005764594 -0.006353101 0.004096513 4 1 0.005608472 -0.011071377 0.002549037 5 1 -0.007059793 0.009981302 -0.015406765 6 1 -0.008928143 0.004703263 -0.001543740 7 5 0.018932650 -0.022333378 0.017517022 8 5 0.000360560 0.031422660 0.008624214 ------------------------------------------------------------------- Cartesian Forces: Max 0.031422660 RMS 0.013171021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014433461 RMS 0.007382359 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.01142 0.01693 0.06647 0.08834 Eigenvalues --- 0.09425 0.10535 0.11696 0.11715 0.15483 Eigenvalues --- 0.19093 0.24111 0.27108 0.33412 0.36893 Eigenvalues --- 0.37233 0.39197 0.44090 RFO step: Lambda=-1.54694526D-02 EMin= 8.54799023D-03 Quartic linear search produced a step of 0.10843. Iteration 1 RMS(Cart)= 0.09866709 RMS(Int)= 0.01016658 Iteration 2 RMS(Cart)= 0.01082855 RMS(Int)= 0.00318914 Iteration 3 RMS(Cart)= 0.00010882 RMS(Int)= 0.00318775 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00318775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36234 0.00523 0.03303 0.00742 0.03987 2.40221 R2 2.30977 0.01369 0.02084 0.04395 0.06585 2.37563 R3 3.57691 0.01317 0.02619 0.10842 0.13328 3.71019 R4 2.25087 -0.00370 0.01650 -0.01041 0.00777 2.25864 R5 2.29120 -0.00414 0.01946 -0.01564 0.00381 2.29502 R6 2.28105 -0.00488 0.01873 -0.01752 0.00121 2.28226 R7 2.28992 -0.01170 0.02564 -0.03240 -0.00676 2.28315 R8 2.30107 -0.00596 0.00148 -0.02505 -0.02358 2.27749 A1 1.80939 -0.01176 -0.00156 -0.04281 -0.04741 1.76198 A2 1.29622 -0.00545 0.00677 -0.05002 -0.04617 1.25005 A3 1.27876 0.00517 -0.00282 0.00936 0.00788 1.28664 A4 2.72579 -0.00723 -0.00402 -0.06097 -0.06887 2.65692 A5 1.66748 -0.00475 -0.00425 -0.01684 -0.02024 1.64723 A6 1.45563 -0.01176 -0.00083 -0.04800 -0.03752 1.41811 A7 1.88989 0.01198 0.00827 0.07770 0.08900 1.97888 A8 1.87434 0.01150 -0.00263 0.06031 0.05780 1.93214 A9 1.87802 -0.00756 -0.00239 -0.04716 -0.05062 1.82740 A10 1.81252 -0.01443 -0.00706 -0.11431 -0.12113 1.69139 A11 1.92445 -0.00066 0.00094 0.01097 0.01072 1.93517 A12 2.00129 0.00165 0.00649 0.00995 0.01701 2.01830 A13 1.96359 0.00827 0.00372 0.06829 0.06827 2.03186 A14 2.94624 0.00043 -0.00707 -0.00748 -0.01236 2.93387 A15 3.33990 0.00503 0.00458 0.23847 0.24059 3.58049 D1 0.13646 0.00029 0.00056 0.05887 0.05454 0.19100 D2 -0.07411 -0.00559 -0.00371 -0.19959 -0.19787 -0.27198 D3 3.07975 -0.00475 -0.00402 -0.17960 -0.18605 2.89370 D4 -0.21869 -0.00279 -0.00054 -0.10787 -0.10705 -0.32573 D5 1.85291 -0.00146 -0.00223 -0.08784 -0.09227 1.76063 D6 -2.34530 -0.00274 -0.00290 -0.08893 -0.08848 -2.43378 D7 -0.14139 -0.00200 -0.00059 -0.06788 -0.06667 -0.20807 D8 2.91511 -0.00586 -0.00294 -0.18328 -0.19370 2.72140 D9 0.14515 0.00227 0.00114 0.07056 0.07087 0.21602 D10 -1.89627 0.00506 0.00503 0.08639 0.09198 -1.80429 D11 2.14925 -0.00714 -0.00547 -0.02566 -0.03242 2.11683 Item Value Threshold Converged? Maximum Force 0.014433 0.000450 NO RMS Force 0.007382 0.000300 NO Maximum Displacement 0.279793 0.001800 NO RMS Displacement 0.104716 0.001200 NO Predicted change in Energy=-9.338469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.711949 -1.321961 -0.126390 2 1 0 -3.716772 0.332213 1.029028 3 1 0 -3.539396 0.447743 -0.944106 4 1 0 -5.262203 -0.321496 -0.120189 5 1 0 -2.000530 -0.860928 1.502134 6 1 0 -2.743988 -2.581230 0.756620 7 5 0 -2.792104 -1.377017 0.749277 8 5 0 -4.075370 -0.123578 -0.016063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.017748 0.000000 3 H 1.957112 1.984457 0.000000 4 H 1.845062 2.033812 2.058794 0.000000 5 H 2.406988 2.143105 3.172509 3.682584 0.000000 6 H 1.817254 3.083612 3.563681 3.495224 2.016918 7 B 1.271195 1.963349 2.599181 2.823381 1.208193 8 B 1.257128 1.195221 1.214471 1.207719 2.674615 6 7 8 6 H 0.000000 7 B 1.205197 0.000000 8 B 2.899943 1.950289 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.003648 -0.773722 0.209918 2 1 0 0.562175 0.975322 -0.626862 3 1 0 1.348620 0.347852 1.083651 4 1 0 1.643810 -0.747002 -0.634718 5 1 0 -1.509263 1.074769 -0.086353 6 1 0 -1.792786 -0.921067 -0.021444 7 5 0 -1.000286 -0.014625 0.031514 8 5 0 0.949045 0.023395 -0.016352 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9543057 15.1350872 14.1903012 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5480263022 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= 60 RedAO= T EigKep= 6.51D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997077 0.076083 0.004663 0.005298 Ang= 8.76 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2271993056 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0115 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 0.002815801 -0.008358580 -0.010272814 2 1 -0.006813739 0.005415717 0.005961515 3 1 0.000196112 -0.001177669 0.005683601 4 1 0.006186185 -0.005854742 -0.000250607 5 1 -0.003184274 0.004624373 -0.019230534 6 1 -0.003835667 0.002235268 0.001735653 7 5 0.001949470 -0.012508709 0.016579866 8 5 0.002686113 0.015624343 -0.000206681 ------------------------------------------------------------------- Cartesian Forces: Max 0.019230534 RMS 0.007936093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012094103 RMS 0.005195892 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.39D-02 DEPred=-9.34D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6100D+00 Trust test= 1.49D+00 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.01208 0.01399 0.06022 0.08562 Eigenvalues --- 0.09534 0.10291 0.11880 0.13242 0.14723 Eigenvalues --- 0.21320 0.24548 0.27542 0.33654 0.36436 Eigenvalues --- 0.37231 0.39162 0.43236 RFO step: Lambda=-8.90672605D-03 EMin= 3.12162277D-03 Quartic linear search produced a step of 1.20370. Iteration 1 RMS(Cart)= 0.14197520 RMS(Int)= 0.09763418 Iteration 2 RMS(Cart)= 0.05864666 RMS(Int)= 0.05482946 Iteration 3 RMS(Cart)= 0.02599090 RMS(Int)= 0.03129931 Iteration 4 RMS(Cart)= 0.01264612 RMS(Int)= 0.02706968 Iteration 5 RMS(Cart)= 0.00100369 RMS(Int)= 0.02705238 Iteration 6 RMS(Cart)= 0.00005259 RMS(Int)= 0.02705232 Iteration 7 RMS(Cart)= 0.00000382 RMS(Int)= 0.02705232 Iteration 8 RMS(Cart)= 0.00000022 RMS(Int)= 0.02705232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40221 -0.00105 0.04800 -0.00080 0.03839 2.44060 R2 2.37563 0.00707 0.07927 0.04073 0.13517 2.51080 R3 3.71019 0.00628 0.16043 0.04884 0.19740 3.90760 R4 2.25864 -0.00132 0.00936 0.00863 0.03098 2.28962 R5 2.29502 -0.00481 0.00459 -0.01324 -0.00865 2.28637 R6 2.28226 -0.00510 0.00145 -0.01438 -0.01293 2.26933 R7 2.28315 -0.01209 -0.00814 -0.03424 -0.04239 2.24077 R8 2.27749 -0.00238 -0.02838 -0.00976 -0.03814 2.23936 A1 1.76198 -0.00512 -0.05707 -0.03710 -0.11914 1.64284 A2 1.25005 -0.00365 -0.05558 -0.03151 -0.10370 1.14635 A3 1.28664 0.00294 0.00949 0.01726 0.04556 1.33221 A4 2.65692 -0.00711 -0.08289 -0.10040 -0.22492 2.43200 A5 1.64723 0.00023 -0.02437 0.03952 0.00481 1.65204 A6 1.41811 -0.00712 -0.04517 -0.01673 0.05440 1.47251 A7 1.97888 0.00681 0.10713 0.05550 0.16068 2.13956 A8 1.93214 0.00487 0.06957 0.02766 0.10520 2.03734 A9 1.82740 0.00071 -0.06093 0.04803 -0.01905 1.80835 A10 1.69139 -0.00902 -0.14581 -0.09614 -0.24026 1.45113 A11 1.93517 -0.00206 0.01290 -0.01111 -0.01007 1.92510 A12 2.01830 0.00219 0.02048 0.01441 0.04118 2.05948 A13 2.03186 0.00282 0.08217 0.01447 0.08494 2.11680 A14 2.93387 0.00317 -0.01488 0.05677 0.05037 2.98425 A15 3.58049 0.00483 0.28959 0.00918 0.28645 3.86694 D1 0.19100 0.00099 0.06565 0.03857 0.07898 0.26998 D2 -0.27198 -0.00972 -0.23818 -0.40977 -0.57523 -0.84720 D3 2.89370 -0.00384 -0.22395 0.02938 -0.20747 2.68623 D4 -0.32573 -0.00341 -0.12885 -0.07576 -0.19236 -0.51809 D5 1.76063 -0.00293 -0.11107 -0.04667 -0.15918 1.60145 D6 -2.43378 -0.00305 -0.10651 -0.05294 -0.14312 -2.57690 D7 -0.20807 -0.00230 -0.08026 -0.04865 -0.11779 -0.32586 D8 2.72140 -0.01006 -0.23316 -0.28370 -0.53485 2.18655 D9 0.21602 0.00223 0.08531 0.05013 0.12934 0.34537 D10 -1.80429 -0.00034 0.11072 -0.01894 0.09271 -1.71158 D11 2.11683 -0.00465 -0.03902 -0.04376 -0.08401 2.03282 Item Value Threshold Converged? Maximum Force 0.012094 0.000450 NO RMS Force 0.005196 0.000300 NO Maximum Displacement 0.799521 0.001800 NO RMS Displacement 0.218727 0.001200 NO Predicted change in Energy=-1.979567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.747902 -1.369322 -0.164356 2 1 0 -3.892055 0.323014 1.176076 3 1 0 -3.361993 0.505895 -0.730393 4 1 0 -5.162746 -0.465452 -0.252188 5 1 0 -1.884296 -0.754082 1.079045 6 1 0 -2.908554 -2.557802 0.932766 7 5 0 -2.823548 -1.392107 0.737337 8 5 0 -4.061219 -0.096397 0.052024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.163688 0.000000 3 H 1.996438 1.987219 0.000000 4 H 1.681214 2.067915 2.101168 0.000000 5 H 2.323273 2.280493 2.654279 3.550173 0.000000 6 H 1.822269 3.053781 3.515387 3.295971 2.079401 7 B 1.291511 2.067810 2.458977 2.703645 1.185763 8 B 1.328656 1.211617 1.209896 1.200879 2.495259 6 7 8 6 H 0.000000 7 B 1.185016 0.000000 8 B 2.857072 1.918423 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.033452 -0.775382 0.414979 2 1 0 0.677179 0.698539 -1.000685 3 1 0 1.179796 0.726955 0.921712 4 1 0 1.511525 -1.016951 -0.202414 5 1 0 -1.294568 1.142443 0.055634 6 1 0 -1.779641 -0.873844 -0.096681 7 5 0 -0.985021 -0.001326 0.010810 8 5 0 0.932853 0.020974 -0.029319 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6439462 16.0885622 14.8325058 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.7307328565 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= 60 RedAO= T EigKep= 6.90D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993337 0.113625 0.010594 0.016067 Ang= 13.24 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2428131877 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0117 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 0.007502478 0.010225870 0.007065521 2 1 0.000192103 -0.011309065 0.005954177 3 1 -0.008138578 0.003613631 0.001974013 4 1 -0.002095490 0.008175882 -0.000704715 5 1 -0.000999596 -0.001721031 -0.005727764 6 1 0.000722860 -0.003022857 0.009390977 7 5 -0.004953253 0.003326425 -0.001550100 8 5 0.007769477 -0.009288855 -0.016402108 ------------------------------------------------------------------- Cartesian Forces: Max 0.016402108 RMS 0.006823318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010729193 RMS 0.005056331 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.56D-02 DEPred=-1.98D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1857D+00 Trust test= 7.89D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.01274 0.02551 0.05814 0.07975 Eigenvalues --- 0.09188 0.11049 0.12081 0.12979 0.13732 Eigenvalues --- 0.22760 0.25629 0.27260 0.31595 0.36997 Eigenvalues --- 0.37423 0.38927 0.42793 RFO step: Lambda=-8.09547726D-03 EMin= 8.97738701D-03 Quartic linear search produced a step of 0.02240. Iteration 1 RMS(Cart)= 0.07992537 RMS(Int)= 0.03402847 Iteration 2 RMS(Cart)= 0.03958010 RMS(Int)= 0.00369056 Iteration 3 RMS(Cart)= 0.00215403 RMS(Int)= 0.00281737 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00281736 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00281736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44060 -0.00097 0.00086 0.00501 0.00535 2.44596 R2 2.51080 -0.00245 0.00303 0.01631 0.02004 2.53084 R3 3.90760 -0.00684 0.00442 -0.02154 -0.01782 3.88978 R4 2.28962 0.00433 0.00069 0.01297 0.01463 2.30425 R5 2.28637 -0.00418 -0.00019 -0.01038 -0.01058 2.27579 R6 2.26933 -0.00041 -0.00029 -0.00235 -0.00264 2.26669 R7 2.24077 -0.00337 -0.00095 -0.01133 -0.01228 2.22849 R8 2.23936 0.00447 -0.00085 0.00573 0.00488 2.24424 A1 1.64284 0.00573 -0.00267 -0.01557 -0.02014 1.62270 A2 1.14635 0.00530 -0.00232 0.00206 -0.00169 1.14466 A3 1.33221 -0.00218 0.00102 0.00547 0.00753 1.33973 A4 2.43200 -0.00451 -0.00504 -0.04401 -0.05640 2.37559 A5 1.65204 0.00763 0.00011 0.07307 0.06749 1.71953 A6 1.47251 0.00211 0.00122 0.02011 0.02326 1.49576 A7 2.13956 -0.00222 0.00360 0.04859 0.04178 2.18134 A8 2.03734 -0.00986 0.00236 -0.02251 -0.01964 2.01770 A9 1.80835 0.00996 -0.00043 0.04683 0.04588 1.85423 A10 1.45113 0.01073 -0.00538 0.02683 0.02145 1.47258 A11 1.92510 0.00011 -0.00023 0.00934 0.00788 1.93298 A12 2.05948 -0.00337 0.00092 -0.02758 -0.02608 2.03340 A13 2.11680 -0.00416 0.00190 -0.01792 -0.01700 2.09980 A14 2.98425 0.00545 0.00113 0.07854 0.07502 3.05926 A15 3.86694 0.00796 0.00642 0.34867 0.35515 4.22208 D1 0.26998 0.00269 0.00177 0.03372 0.03451 0.30450 D2 -0.84720 -0.00169 -0.01288 -0.04607 -0.05548 -0.90268 D3 2.68623 -0.00528 -0.00465 -0.31495 -0.32064 2.36560 D4 -0.51809 -0.00032 -0.00431 -0.05737 -0.05987 -0.57796 D5 1.60145 0.00133 -0.00357 -0.02429 -0.02766 1.57379 D6 -2.57690 -0.00066 -0.00321 -0.03692 -0.03868 -2.61558 D7 -0.32586 -0.00136 -0.00264 -0.04151 -0.04364 -0.36950 D8 2.18655 -0.00658 -0.01198 -0.10568 -0.12173 2.06483 D9 0.34537 -0.00032 0.00290 0.03900 0.04093 0.38630 D10 -1.71158 -0.00672 0.00208 -0.01420 -0.01183 -1.72341 D11 2.03282 0.00550 -0.00188 0.04394 0.04204 2.07486 Item Value Threshold Converged? Maximum Force 0.010729 0.000450 NO RMS Force 0.005056 0.000300 NO Maximum Displacement 0.365395 0.001800 NO RMS Displacement 0.112654 0.001200 NO Predicted change in Energy=-5.306170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.711253 -1.382608 -0.235443 2 1 0 -3.923063 0.203141 1.224868 3 1 0 -3.371687 0.580893 -0.654243 4 1 0 -5.144538 -0.455425 -0.293460 5 1 0 -1.851048 -0.741539 0.945555 6 1 0 -3.014966 -2.479239 1.126125 7 5 0 -2.778479 -1.412223 0.661429 8 5 0 -4.047278 -0.119252 0.055481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.166096 0.000000 3 H 2.036182 1.994435 0.000000 4 H 1.708022 2.056947 2.084975 0.000000 5 H 2.294796 2.294271 2.573037 3.530453 0.000000 6 H 1.881830 2.833646 3.558282 3.262840 2.099265 7 B 1.294344 2.058382 2.460773 2.724980 1.179268 8 B 1.339260 1.219358 1.204298 1.199480 2.450081 6 7 8 6 H 0.000000 7 B 1.187599 0.000000 8 B 2.789531 1.910183 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.029029 -0.712473 0.563130 2 1 0 0.615630 0.473583 -1.130877 3 1 0 1.203494 0.900038 0.726627 4 1 0 1.539949 -1.007939 -0.043789 5 1 0 -1.256075 1.146867 0.012403 6 1 0 -1.713484 -0.884020 -0.258128 7 5 0 -0.989561 -0.000580 0.067234 8 5 0 0.917463 0.017369 -0.041107 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6478972 16.2499292 15.0719063 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.7881331819 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= 60 RedAO= T EigKep= 7.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998107 0.061318 -0.003761 -0.002829 Ang= 7.05 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2476141486 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0118 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 0.010349715 0.008314574 0.005631011 2 1 0.005353862 -0.017413947 0.004097010 3 1 -0.007818959 0.002652547 0.000613089 4 1 -0.002205596 0.006249663 0.000562975 5 1 0.005669666 -0.004473791 -0.008906108 6 1 0.005917708 -0.002613233 0.001915254 7 5 -0.021414751 0.008726362 0.018411588 8 5 0.004148356 -0.001442174 -0.022324820 ------------------------------------------------------------------- Cartesian Forces: Max 0.022324820 RMS 0.009656278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014423424 RMS 0.005858095 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.80D-03 DEPred=-5.31D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 2.4000D+00 1.5895D+00 Trust test= 9.05D-01 RLast= 5.30D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01418 0.04176 0.05871 0.06785 Eigenvalues --- 0.08303 0.10938 0.11886 0.12758 0.13564 Eigenvalues --- 0.18558 0.24314 0.27470 0.31098 0.36420 Eigenvalues --- 0.37189 0.38861 0.42689 RFO step: Lambda=-1.15272784D-02 EMin= 1.06614250D-02 Quartic linear search produced a step of 0.14996. Iteration 1 RMS(Cart)= 0.09263537 RMS(Int)= 0.00863040 Iteration 2 RMS(Cart)= 0.00774089 RMS(Int)= 0.00413538 Iteration 3 RMS(Cart)= 0.00006351 RMS(Int)= 0.00413490 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00413490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44596 0.00066 0.00080 0.00646 0.00549 2.45145 R2 2.53084 -0.00284 0.00300 0.01732 0.02330 2.55413 R3 3.88978 -0.01073 -0.00267 -0.12443 -0.12850 3.76128 R4 2.30425 0.00701 0.00219 0.03391 0.03697 2.34122 R5 2.27579 -0.00321 -0.00159 -0.02320 -0.02478 2.25101 R6 2.26669 0.00010 -0.00040 -0.00341 -0.00381 2.26288 R7 2.22849 -0.00023 -0.00184 -0.01540 -0.01724 2.21125 R8 2.24424 0.00192 0.00073 0.01063 0.01136 2.25560 A1 1.62270 0.00808 -0.00302 0.00328 -0.00163 1.62107 A2 1.14466 0.00867 -0.00025 0.05206 0.05020 1.19486 A3 1.33973 -0.00295 0.00113 0.01713 0.01971 1.35944 A4 2.37559 -0.00461 -0.00846 -0.12229 -0.13803 2.23756 A5 1.71953 0.00606 0.01012 0.08997 0.09946 1.81899 A6 1.49576 0.00829 0.00349 0.07538 0.09476 1.59052 A7 2.18134 -0.00303 0.00626 0.01629 0.02274 2.20409 A8 2.01770 -0.01442 -0.00294 -0.08023 -0.08062 1.93708 A9 1.85423 0.00939 0.00688 0.09356 0.10019 1.95442 A10 1.47258 0.01069 0.00322 0.09694 0.09722 1.56980 A11 1.93298 0.00200 0.00118 0.02730 0.02686 1.95984 A12 2.03340 -0.00236 -0.00391 -0.06389 -0.06734 1.96606 A13 2.09980 -0.00420 -0.00255 -0.04898 -0.05749 2.04231 A14 3.05926 0.00311 0.01125 0.10710 0.11917 3.17843 A15 4.22208 -0.00213 0.05326 0.07599 0.12866 4.35074 D1 0.30450 0.00323 0.00518 0.02028 0.02431 0.32881 D2 -0.90268 -0.00931 -0.00832 -0.19865 -0.19563 -1.09831 D3 2.36560 0.00536 -0.04808 -0.05571 -0.10435 2.26125 D4 -0.57796 0.00204 -0.00898 0.01082 0.00363 -0.57433 D5 1.57379 0.00223 -0.00415 0.06442 0.05735 1.63114 D6 -2.61558 0.00135 -0.00580 0.04548 0.04578 -2.56981 D7 -0.36950 -0.00068 -0.00654 -0.01273 -0.01841 -0.38791 D8 2.06483 -0.00832 -0.01825 -0.18776 -0.20243 1.86240 D9 0.38630 -0.00181 0.00614 -0.00234 0.00370 0.39000 D10 -1.72341 -0.00533 -0.00177 -0.08946 -0.08906 -1.81247 D11 2.07486 0.00213 0.00630 0.03859 0.04550 2.12036 Item Value Threshold Converged? Maximum Force 0.014423 0.000450 NO RMS Force 0.005858 0.000300 NO Maximum Displacement 0.281066 0.001800 NO RMS Displacement 0.093143 0.001200 NO Predicted change in Energy=-6.932766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.652907 -1.397719 -0.270932 2 1 0 -3.953151 0.081752 1.239753 3 1 0 -3.423785 0.670827 -0.616623 4 1 0 -5.143964 -0.382712 -0.334281 5 1 0 -1.826381 -0.771207 0.824951 6 1 0 -3.030890 -2.442681 1.274858 7 5 0 -2.782891 -1.431746 0.690720 8 5 0 -4.028342 -0.132765 0.021865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.135686 0.000000 3 H 2.109711 2.018259 0.000000 4 H 1.804856 2.027645 2.036830 0.000000 5 H 2.220287 2.328680 2.590230 3.535689 0.000000 6 H 1.966804 2.687854 3.664150 3.361232 2.108811 7 B 1.297251 1.990383 2.557480 2.779526 1.170146 8 B 1.351588 1.238920 1.191183 1.197466 2.429236 6 7 8 6 H 0.000000 7 B 1.193612 0.000000 8 B 2.810803 1.919862 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.044777 -0.597179 0.701175 2 1 0 0.526634 0.210239 -1.191632 3 1 0 1.317842 0.999423 0.489007 4 1 0 1.599834 -0.971367 0.058724 5 1 0 -1.224431 1.155361 0.018024 6 1 0 -1.745921 -0.870651 -0.247318 7 5 0 -1.001532 0.007705 0.067460 8 5 0 0.915696 0.007129 -0.033056 --------------------------------------------------------------------- Rotational constants (GHZ): 74.8373022 15.9159152 14.8888097 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.6917359910 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= 60 RedAO= T EigKep= 8.33D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997809 0.065496 -0.008339 0.004171 Ang= 7.59 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2568251470 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0124 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 0.008748976 0.006203324 0.003212391 2 1 0.010144793 -0.019823416 -0.000455019 3 1 0.001223131 -0.000319881 -0.000690873 4 1 -0.001405510 0.000476559 0.001855252 5 1 0.009407001 -0.003587144 -0.004985666 6 1 0.003046277 0.001789216 -0.001732317 7 5 -0.025878947 0.015270409 0.014129523 8 5 -0.005285721 -0.000009067 -0.011333290 ------------------------------------------------------------------- Cartesian Forces: Max 0.025878947 RMS 0.009196436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016484337 RMS 0.004611891 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.21D-03 DEPred=-6.93D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.6731D+00 1.4470D+00 Trust test= 1.33D+00 RLast= 4.82D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.01457 0.03805 0.04394 0.06553 Eigenvalues --- 0.08987 0.11134 0.12016 0.12795 0.13591 Eigenvalues --- 0.18082 0.24905 0.27777 0.31462 0.35775 Eigenvalues --- 0.37274 0.38909 0.43587 RFO step: Lambda=-1.03010714D-02 EMin= 8.11482805D-03 Quartic linear search produced a step of 1.10493. Iteration 1 RMS(Cart)= 0.12198732 RMS(Int)= 0.05171031 Iteration 2 RMS(Cart)= 0.04201096 RMS(Int)= 0.01387057 Iteration 3 RMS(Cart)= 0.00207596 RMS(Int)= 0.01370730 Iteration 4 RMS(Cart)= 0.00002171 RMS(Int)= 0.01370728 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.01370728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45145 -0.00256 0.00607 -0.01763 -0.01691 2.43454 R2 2.55413 -0.00586 0.02574 -0.03433 0.00053 2.55466 R3 3.76128 -0.01648 -0.14198 -0.27700 -0.42125 3.34003 R4 2.34122 0.00423 0.04085 0.01953 0.05925 2.40047 R5 2.25101 0.00078 -0.02739 -0.00252 -0.02990 2.22111 R6 2.26288 0.00066 -0.00421 0.00183 -0.00238 2.26050 R7 2.21125 0.00509 -0.01905 0.01475 -0.00430 2.20696 R8 2.25560 -0.00300 0.01256 -0.01563 -0.00308 2.25252 A1 1.62107 0.00315 -0.00180 -0.00949 -0.01239 1.60868 A2 1.19486 0.00502 0.05547 0.07182 0.12423 1.31909 A3 1.35944 0.00039 0.02178 0.04059 0.06141 1.42085 A4 2.23756 -0.00153 -0.15252 -0.02927 -0.20734 2.03022 A5 1.81899 0.00062 0.10990 0.01513 0.12739 1.94638 A6 1.59052 0.00841 0.10470 0.10577 0.25773 1.84825 A7 2.20409 -0.00178 0.02513 -0.01084 0.01847 2.22256 A8 1.93708 -0.00862 -0.08908 -0.09133 -0.17225 1.76483 A9 1.95442 0.00112 0.11070 -0.01766 0.09199 2.04641 A10 1.56980 0.00385 0.10742 0.06835 0.16248 1.73228 A11 1.95984 0.00244 0.02968 0.02032 0.04857 2.00841 A12 1.96606 -0.00048 -0.07440 -0.01498 -0.08295 1.88311 A13 2.04231 0.00091 -0.06353 0.03076 -0.04675 1.99556 A14 3.17843 0.00101 0.13168 0.05572 0.18880 3.36723 A15 4.35074 -0.00108 0.14216 0.06329 0.20198 4.55272 D1 0.32881 0.00199 0.02686 0.00769 0.02930 0.35811 D2 -1.09831 -0.00990 -0.21616 -0.17459 -0.35090 -1.44921 D3 2.26125 0.00307 -0.11530 -0.05560 -0.17268 2.08857 D4 -0.57433 0.00232 0.00401 0.05549 0.06059 -0.51375 D5 1.63114 -0.00032 0.06337 -0.00277 0.05327 1.68441 D6 -2.56981 0.00271 0.05058 0.05874 0.12846 -2.44134 D7 -0.38791 0.00017 -0.02034 0.01107 -0.00717 -0.39507 D8 1.86240 -0.00366 -0.22367 -0.05267 -0.24963 1.61277 D9 0.39000 -0.00098 0.00409 -0.01939 -0.01142 0.37858 D10 -1.81247 0.00243 -0.09840 0.06037 -0.03218 -1.84465 D11 2.12036 -0.00085 0.05028 0.00990 0.06689 2.18725 Item Value Threshold Converged? Maximum Force 0.016484 0.000450 NO RMS Force 0.004612 0.000300 NO Maximum Displacement 0.457808 0.001800 NO RMS Displacement 0.145046 0.001200 NO Predicted change in Energy=-1.108354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.535293 -1.382360 -0.323340 2 1 0 -3.964145 -0.160510 1.234393 3 1 0 -3.491544 0.765023 -0.549009 4 1 0 -5.157341 -0.311705 -0.356743 5 1 0 -1.772188 -0.860445 0.665118 6 1 0 -3.099894 -2.304248 1.456455 7 5 0 -2.805559 -1.399632 0.738220 8 5 0 -4.016348 -0.152375 -0.034783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.025677 0.000000 3 H 2.159652 2.064094 0.000000 4 H 1.943825 1.994565 1.992784 0.000000 5 H 2.087578 2.370371 2.659405 3.578347 0.000000 6 H 2.051126 2.322037 3.687234 3.389838 2.115084 7 B 1.288302 1.767466 2.610224 2.813078 1.167870 8 B 1.351867 1.270275 1.175358 1.196206 2.455092 6 7 8 6 H 0.000000 7 B 1.191983 0.000000 8 B 2.773848 1.902418 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.051726 -0.284680 0.883277 2 1 0 0.317276 -0.256323 -1.108306 3 1 0 1.398002 1.075776 0.039747 4 1 0 1.669489 -0.890763 0.213547 5 1 0 -1.259347 1.150156 -0.033719 6 1 0 -1.699210 -0.914599 -0.163681 7 5 0 -0.988012 0.017446 0.051526 8 5 0 0.913116 0.006640 -0.017699 --------------------------------------------------------------------- Rotational constants (GHZ): 78.7385448 16.0735792 15.0368620 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.9040848383 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= 60 RedAO= T EigKep= 9.72D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991459 0.129750 -0.012980 -0.002299 Ang= 14.99 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2701141688 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0127 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 0.001750324 0.001161939 -0.005088163 2 1 0.017948386 -0.016325530 -0.005285588 3 1 0.010770555 0.000643492 -0.003843763 4 1 -0.000308731 -0.005088682 0.003099680 5 1 0.009585256 -0.001232499 0.001426207 6 1 0.000867049 0.000252396 -0.005414419 7 5 -0.029459803 0.026762770 0.009997312 8 5 -0.011153034 -0.006173886 0.005108733 ------------------------------------------------------------------- Cartesian Forces: Max 0.029459803 RMS 0.010824239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023240348 RMS 0.005863728 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.33D-02 DEPred=-1.11D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 2.6731D+00 2.5540D+00 Trust test= 1.20D+00 RLast= 8.51D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01547 0.02762 0.04340 0.07193 Eigenvalues --- 0.08586 0.10679 0.11131 0.12383 0.12500 Eigenvalues --- 0.22567 0.25056 0.28073 0.32853 0.35177 Eigenvalues --- 0.37650 0.38907 0.43271 RFO step: Lambda=-1.18079532D-02 EMin= 7.60040321D-03 Quartic linear search produced a step of 0.45752. Iteration 1 RMS(Cart)= 0.06842120 RMS(Int)= 0.05511359 Iteration 2 RMS(Cart)= 0.03561966 RMS(Int)= 0.01572239 Iteration 3 RMS(Cart)= 0.01213622 RMS(Int)= 0.00760749 Iteration 4 RMS(Cart)= 0.00006802 RMS(Int)= 0.00760705 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00760705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43454 -0.00156 -0.00774 -0.01706 -0.02871 2.40582 R2 2.55466 -0.00838 0.00024 -0.06287 -0.05838 2.49627 R3 3.34003 -0.02324 -0.19273 -0.34440 -0.53810 2.80192 R4 2.40047 -0.00068 0.02711 0.00708 0.03483 2.43530 R5 2.22111 0.00699 -0.01368 0.01256 -0.00112 2.21999 R6 2.26050 0.00014 -0.00109 0.00330 0.00221 2.26271 R7 2.20696 0.00782 -0.00197 0.02490 0.02293 2.22988 R8 2.25252 -0.00367 -0.00141 0.00239 0.00098 2.25350 A1 1.60868 -0.00700 -0.00567 -0.01849 -0.02446 1.58422 A2 1.31909 -0.00062 0.05684 0.07840 0.13413 1.45322 A3 1.42085 0.00660 0.02810 0.04911 0.07468 1.49553 A4 2.03022 0.00248 -0.09486 0.01474 -0.10008 1.93013 A5 1.94638 -0.00657 0.05828 -0.02856 0.02765 1.97403 A6 1.84825 0.00327 0.11792 0.05036 0.18214 2.03040 A7 2.22256 -0.00018 0.00845 -0.05914 -0.05961 2.16295 A8 1.76483 0.00136 -0.07881 -0.08209 -0.15595 1.60888 A9 2.04641 -0.00695 0.04209 -0.02293 0.01763 2.06404 A10 1.73228 -0.00295 0.07434 0.08346 0.14630 1.87858 A11 2.00841 0.00106 0.02222 0.02202 0.04209 2.05049 A12 1.88311 -0.00042 -0.03795 -0.02155 -0.05100 1.83212 A13 1.99556 0.00694 -0.02139 0.01749 -0.01109 1.98447 A14 3.36723 0.00004 0.08638 0.02056 0.10233 3.46956 A15 4.55272 -0.00290 0.09241 -0.09824 -0.00631 4.54641 D1 0.35811 0.00030 0.01341 -0.00900 -0.00201 0.35610 D2 -1.44921 -0.00639 -0.16054 -0.08790 -0.22875 -1.67797 D3 2.08857 0.00320 -0.07900 0.08924 0.00431 2.09288 D4 -0.51375 0.00260 0.02772 0.07834 0.10195 -0.41180 D5 1.68441 0.00074 0.02437 0.02853 0.05077 1.73518 D6 -2.44134 0.00351 0.05877 0.09865 0.17140 -2.26994 D7 -0.39507 0.00074 -0.00328 0.02964 0.02702 -0.36806 D8 1.61277 0.00482 -0.11421 0.05525 -0.04587 1.56690 D9 0.37858 0.00085 -0.00522 -0.02474 -0.02524 0.35334 D10 -1.84465 0.00795 -0.01472 0.05147 0.04012 -1.80454 D11 2.18725 -0.00197 0.03060 0.02880 0.06686 2.25411 Item Value Threshold Converged? Maximum Force 0.023240 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.325554 0.001800 NO RMS Displacement 0.091026 0.001200 NO Predicted change in Energy=-1.092167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.455227 -1.343215 -0.340104 2 1 0 -3.888188 -0.332785 1.185328 3 1 0 -3.531049 0.787333 -0.562819 4 1 0 -5.186895 -0.277092 -0.298603 5 1 0 -1.758511 -0.910001 0.661521 6 1 0 -3.151557 -2.237063 1.488318 7 5 0 -2.857944 -1.320687 0.783973 8 5 0 -4.012941 -0.172741 -0.087303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.880257 0.000000 3 H 2.143499 2.106711 0.000000 4 H 2.033966 1.972762 1.986111 0.000000 5 H 2.017367 2.267834 2.742597 3.616106 0.000000 6 H 2.057743 2.064147 3.673983 3.343228 2.094102 7 B 1.273107 1.482713 2.590495 2.772196 1.180004 8 B 1.320971 1.288707 1.174767 1.197374 2.487317 6 7 8 6 H 0.000000 7 B 1.192500 0.000000 8 B 2.736054 1.846867 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.044687 -0.113314 0.911751 2 1 0 0.116464 -0.375218 -0.943189 3 1 0 1.425866 1.055550 -0.120633 4 1 0 1.672116 -0.896234 0.152384 5 1 0 -1.314380 1.133720 -0.038279 6 1 0 -1.664220 -0.930845 -0.059364 7 5 0 -0.942506 0.015277 0.018337 8 5 0 0.904274 0.009991 0.001128 --------------------------------------------------------------------- Rotational constants (GHZ): 83.6851881 16.8594463 15.5719826 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.4895658245 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= 60 RedAO= T EigKep= 9.22D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 0.045248 -0.010917 -0.000069 Ang= 5.34 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2826917036 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0121 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 -0.002567317 -0.006231597 -0.018544707 2 1 0.017973403 -0.004274880 0.002217750 3 1 0.012217127 0.000483149 -0.002562171 4 1 0.001999573 -0.008206297 0.003082471 5 1 0.002838844 0.001688166 0.004132682 6 1 -0.001345459 -0.000683884 -0.006224537 7 5 -0.021081309 0.023775146 0.008565189 8 5 -0.010034862 -0.006549803 0.009333323 ------------------------------------------------------------------- Cartesian Forces: Max 0.023775146 RMS 0.009906285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019068679 RMS 0.006623872 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.26D-02 DEPred=-1.09D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 4.2952D+00 2.1892D+00 Trust test= 1.15D+00 RLast= 7.30D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00899 0.01701 0.02239 0.04634 0.07349 Eigenvalues --- 0.08605 0.09110 0.10369 0.11495 0.12125 Eigenvalues --- 0.22666 0.24534 0.27751 0.31201 0.34740 Eigenvalues --- 0.37230 0.38949 0.43075 RFO step: Lambda=-1.04534572D-02 EMin= 8.99445244D-03 Quartic linear search produced a step of 0.43426. Iteration 1 RMS(Cart)= 0.05642404 RMS(Int)= 0.03673472 Iteration 2 RMS(Cart)= 0.03215740 RMS(Int)= 0.00478394 Iteration 3 RMS(Cart)= 0.00039129 RMS(Int)= 0.00475934 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00475934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40582 0.00578 -0.01247 0.01208 0.00012 2.40595 R2 2.49627 -0.00574 -0.02535 -0.03737 -0.06210 2.43418 R3 2.80192 -0.01907 -0.23367 -0.19535 -0.43030 2.37162 R4 2.43530 -0.00049 0.01513 0.00728 0.02251 2.45782 R5 2.21999 0.00644 -0.00049 0.02399 0.02350 2.24349 R6 2.26271 -0.00179 0.00096 0.00013 0.00109 2.26379 R7 2.22988 0.00280 0.00996 0.01748 0.02744 2.25732 R8 2.25350 -0.00282 0.00042 -0.00457 -0.00415 2.24935 A1 1.58422 -0.01447 -0.01062 -0.06394 -0.07473 1.50949 A2 1.45322 -0.00565 0.05825 0.00402 0.06013 1.51336 A3 1.49553 0.01148 0.03243 0.07549 0.10844 1.60398 A4 1.93013 0.00219 -0.04346 0.02626 -0.02980 1.90034 A5 1.97403 -0.01056 0.01201 -0.09004 -0.08315 1.89088 A6 2.03040 -0.00323 0.07910 -0.03166 0.04240 2.07280 A7 2.16295 0.00360 -0.02589 -0.03433 -0.07695 2.08599 A8 1.60888 0.00921 -0.06772 0.01650 -0.05265 1.55623 A9 2.06404 -0.00860 0.00766 -0.05063 -0.04523 2.01881 A10 1.87858 -0.00669 0.06353 -0.03515 0.02680 1.90538 A11 2.05049 -0.00322 0.01828 -0.01790 -0.00006 2.05043 A12 1.83212 -0.00127 -0.02215 0.01991 -0.00148 1.83064 A13 1.98447 0.00997 -0.00482 0.06087 0.05430 2.03877 A14 3.46956 0.00092 0.04444 -0.01456 0.02530 3.49486 A15 4.54641 -0.00318 -0.00274 -0.13628 -0.13433 4.41208 D1 0.35610 -0.00049 -0.00087 -0.03217 -0.03662 0.31948 D2 -1.67797 -0.00164 -0.09934 -0.02976 -0.12040 -1.79837 D3 2.09288 0.00269 0.00187 0.10411 0.09771 2.19059 D4 -0.41180 0.00292 0.04427 0.06677 0.10404 -0.30776 D5 1.73518 0.00179 0.02205 0.03626 0.05728 1.79246 D6 -2.26994 0.00201 0.07443 0.04476 0.12113 -2.14881 D7 -0.36806 0.00098 0.01173 0.04013 0.05183 -0.31623 D8 1.56690 0.00884 -0.01992 0.10396 0.08567 1.65257 D9 0.35334 0.00125 -0.01096 -0.02868 -0.04105 0.31229 D10 -1.80454 0.00677 0.01742 0.02804 0.04453 -1.76001 D11 2.25411 -0.00317 0.02903 -0.05785 -0.02841 2.22570 Item Value Threshold Converged? Maximum Force 0.019069 0.000450 NO RMS Force 0.006624 0.000300 NO Maximum Displacement 0.202016 0.001800 NO RMS Displacement 0.073583 0.001200 NO Predicted change in Energy=-9.316450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.435767 -1.318494 -0.351464 2 1 0 -3.781286 -0.383517 1.167899 3 1 0 -3.512325 0.760743 -0.605365 4 1 0 -5.192243 -0.315604 -0.222030 5 1 0 -1.787283 -0.896498 0.714639 6 1 0 -3.197369 -2.227074 1.411805 7 5 0 -2.928944 -1.233751 0.813404 8 5 0 -4.007095 -0.192056 -0.098578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.817149 0.000000 3 H 2.096081 2.127472 0.000000 4 H 2.026759 1.981746 2.031648 0.000000 5 H 2.008023 2.108232 2.732148 3.578902 0.000000 6 H 1.997866 1.949141 3.618732 3.209775 2.060295 7 B 1.273172 1.255010 2.516196 2.652854 1.194523 8 B 1.288111 1.300620 1.187205 1.197949 2.466805 6 7 8 6 H 0.000000 7 B 1.190306 0.000000 8 B 2.660491 1.754778 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.023208 -0.101225 0.921744 2 1 0 -0.023373 -0.285036 -0.886084 3 1 0 1.403204 1.068235 -0.073880 4 1 0 1.594447 -0.950905 0.044826 5 1 0 -1.327569 1.115073 -0.000980 6 1 0 -1.615216 -0.924649 0.039162 7 5 0 -0.878151 0.008409 -0.015284 8 5 0 0.876494 0.007292 0.006326 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2471717 18.3371741 16.7506329 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3465754081 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= 60 RedAO= T EigKep= 8.47D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.013162 -0.007514 0.001579 Ang= -1.75 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2891678188 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0101 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 -0.000526131 -0.009258129 -0.019332062 2 1 -0.004990700 0.018195029 0.014802192 3 1 0.005158863 -0.001939496 0.001881175 4 1 0.003323650 -0.004580760 0.002505289 5 1 -0.003492055 0.002226101 0.004031517 6 1 -0.003611332 0.000374816 -0.001417119 7 5 0.015995542 -0.008658373 -0.000907341 8 5 -0.011857837 0.003640811 -0.001563650 ------------------------------------------------------------------- Cartesian Forces: Max 0.019332062 RMS 0.008275367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013299738 RMS 0.004772324 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.48D-03 DEPred=-9.32D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 4.2952D+00 1.7054D+00 Trust test= 6.95D-01 RLast= 5.68D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01955 0.04741 0.05011 0.06852 Eigenvalues --- 0.08177 0.09697 0.10049 0.11060 0.11682 Eigenvalues --- 0.16267 0.24465 0.28026 0.30540 0.34745 Eigenvalues --- 0.37066 0.38997 0.43175 RFO step: Lambda=-6.69734365D-03 EMin= 1.06621566D-02 Quartic linear search produced a step of -0.17653. Iteration 1 RMS(Cart)= 0.06229982 RMS(Int)= 0.00402057 Iteration 2 RMS(Cart)= 0.00367743 RMS(Int)= 0.00207268 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00207266 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00207266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40595 0.01131 -0.00002 0.03427 0.03267 2.43862 R2 2.43418 0.00708 0.01096 0.00945 0.02077 2.45495 R3 2.37162 0.01330 0.07596 0.08227 0.15859 2.53021 R4 2.45782 0.00492 -0.00397 0.00634 0.00320 2.46101 R5 2.24349 -0.00021 -0.00415 0.02190 0.01775 2.26124 R6 2.26379 -0.00307 -0.00019 -0.00297 -0.00316 2.26064 R7 2.25732 -0.00304 -0.00484 0.00851 0.00367 2.26099 R8 2.24935 -0.00021 0.00073 -0.00669 -0.00595 2.24340 A1 1.50949 -0.00591 0.01319 -0.03470 -0.02379 1.48570 A2 1.51336 -0.00583 -0.01062 -0.05192 -0.06350 1.44985 A3 1.60398 0.00376 -0.01914 0.04809 0.02704 1.63102 A4 1.90034 0.00270 0.00526 0.06162 0.07045 1.97078 A5 1.89088 -0.00397 0.01468 -0.08547 -0.06930 1.82159 A6 2.07280 -0.00495 -0.00748 -0.07340 -0.08007 1.99272 A7 2.08599 0.00358 0.01358 -0.01450 0.00085 2.08684 A8 1.55623 0.00890 0.00929 0.08744 0.09810 1.65433 A9 2.01881 -0.00503 0.00798 -0.07090 -0.06205 1.95675 A10 1.90538 -0.00321 -0.00473 -0.07763 -0.08536 1.82003 A11 2.05043 -0.00431 0.00001 -0.04086 -0.04173 2.00870 A12 1.83064 -0.00241 0.00026 0.02219 0.02679 1.85743 A13 2.03877 0.00618 -0.00959 0.07846 0.06660 2.10537 A14 3.49486 -0.00021 -0.00447 -0.03737 -0.04226 3.45260 A15 4.41208 0.00054 0.02371 -0.08110 -0.05755 4.35452 D1 0.31948 -0.00195 0.00646 -0.07992 -0.07243 0.24705 D2 -1.79837 0.00117 0.02126 -0.03572 -0.01570 -1.81407 D3 2.19059 -0.00249 -0.01725 0.00118 -0.01488 2.17571 D4 -0.30776 0.00081 -0.01837 0.06750 0.05318 -0.25458 D5 1.79246 -0.00055 -0.01011 0.05010 0.03968 1.83214 D6 -2.14881 0.00046 -0.02138 0.01905 0.00396 -2.14485 D7 -0.31623 0.00165 -0.00915 0.07834 0.06887 -0.24736 D8 1.65257 0.00578 -0.01512 0.16026 0.14288 1.79545 D9 0.31229 -0.00113 0.00725 -0.07488 -0.06619 0.24610 D10 -1.76001 0.00065 -0.00786 -0.03293 -0.03855 -1.79856 D11 2.22570 -0.00218 0.00501 -0.12946 -0.12217 2.10353 Item Value Threshold Converged? Maximum Force 0.013300 0.000450 NO RMS Force 0.004772 0.000300 NO Maximum Displacement 0.222946 0.001800 NO RMS Displacement 0.063357 0.001200 NO Predicted change in Energy=-4.324304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.450904 -1.311739 -0.373746 2 1 0 -3.756467 -0.265540 1.200453 3 1 0 -3.505147 0.742138 -0.635548 4 1 0 -5.187347 -0.396465 -0.193629 5 1 0 -1.771437 -0.908795 0.773571 6 1 0 -3.231737 -2.250217 1.331020 7 5 0 -2.922552 -1.233928 0.801023 8 5 0 -4.016721 -0.181706 -0.072833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.914681 0.000000 3 H 2.071205 2.109378 0.000000 4 H 1.971143 2.002005 2.078823 0.000000 5 H 2.073477 2.129871 2.777938 3.586976 0.000000 6 H 1.958316 2.057021 3.591146 3.096023 2.059767 7 B 1.290461 1.338931 2.511571 2.611507 1.196466 8 B 1.299104 1.302313 1.196597 1.196277 2.507261 6 7 8 6 H 0.000000 7 B 1.187155 0.000000 8 B 2.620256 1.751571 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.007822 -0.161202 0.930223 2 1 0 0.028666 -0.147717 -0.984063 3 1 0 1.389405 1.088802 0.049806 4 1 0 1.539544 -0.984482 0.028408 5 1 0 -1.388340 1.087657 0.017083 6 1 0 -1.556393 -0.965103 0.041024 7 5 0 -0.876289 0.006624 -0.009399 8 5 0 0.875277 0.009785 -0.007098 --------------------------------------------------------------------- Rotational constants (GHZ): 81.4285763 18.4029790 16.8689269 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1570105398 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= 60 RedAO= T EigKep= 9.14D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.031186 0.001901 -0.004710 Ang= -3.62 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2927110547 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0113 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 0.002139431 -0.001856326 -0.008345829 2 1 0.005848804 -0.000621345 0.003171165 3 1 -0.001224143 -0.002214594 0.004435743 4 1 0.002000670 0.000997567 0.001681458 5 1 -0.004557643 0.001388271 0.000846261 6 1 -0.003247288 0.000792960 0.003299470 7 5 0.005689244 -0.000594706 0.002660969 8 5 -0.006649075 0.002108174 -0.007749236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345829 RMS 0.003819978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869212 RMS 0.002527501 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.54D-03 DEPred=-4.32D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 4.2952D+00 1.1119D+00 Trust test= 8.19D-01 RLast= 3.71D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00873 0.02366 0.04702 0.06392 0.06765 Eigenvalues --- 0.08156 0.09686 0.10109 0.11213 0.13084 Eigenvalues --- 0.14947 0.24523 0.27737 0.30347 0.35236 Eigenvalues --- 0.37092 0.38466 0.42506 RFO step: Lambda=-2.90054583D-03 EMin= 8.73348050D-03 Quartic linear search produced a step of -0.02811. Iteration 1 RMS(Cart)= 0.07395726 RMS(Int)= 0.00441639 Iteration 2 RMS(Cart)= 0.00468884 RMS(Int)= 0.00076957 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00076950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43862 0.00687 -0.00092 0.03306 0.03240 2.47101 R2 2.45495 0.00355 -0.00058 0.03933 0.03878 2.49373 R3 2.53021 -0.00318 -0.00446 -0.01888 -0.02349 2.50673 R4 2.46101 0.00321 -0.00009 0.03016 0.02993 2.49095 R5 2.26124 -0.00432 -0.00050 -0.01116 -0.01166 2.24958 R6 2.26064 -0.00231 0.00009 -0.00807 -0.00798 2.25266 R7 2.26099 -0.00403 -0.00010 -0.01412 -0.01422 2.24677 R8 2.24340 0.00164 0.00017 0.00437 0.00454 2.24794 A1 1.48570 -0.00205 0.00067 -0.02718 -0.02811 1.45760 A2 1.44985 0.00182 0.00178 -0.00370 -0.00398 1.44588 A3 1.63102 0.00109 -0.00076 0.04756 0.04581 1.67683 A4 1.97078 0.00060 -0.00198 -0.01821 -0.02108 1.94971 A5 1.82159 0.00179 0.00195 0.04400 0.04618 1.86777 A6 1.99272 -0.00269 0.00225 0.00840 0.01057 2.00329 A7 2.08684 0.00269 -0.00002 0.04935 0.04852 2.13537 A8 1.65433 -0.00033 -0.00276 0.02376 0.01946 1.67378 A9 1.95675 0.00147 0.00174 0.01623 0.01819 1.97495 A10 1.82003 0.00171 0.00240 -0.00114 0.00182 1.82184 A11 2.00870 -0.00324 0.00117 -0.04146 -0.03961 1.96910 A12 1.85743 -0.00037 -0.00075 -0.01424 -0.01568 1.84175 A13 2.10537 0.00089 -0.00187 0.02062 0.01815 2.12352 A14 3.45260 0.00289 0.00119 0.09156 0.09200 3.54460 A15 4.35452 0.00305 0.00162 0.11429 0.11587 4.47039 D1 0.24705 -0.00092 0.00204 -0.07779 -0.07642 0.17063 D2 -1.81407 0.00137 0.00044 -0.10621 -0.10515 -1.91923 D3 2.17571 -0.00397 0.00042 -0.19208 -0.19229 1.98342 D4 -0.25458 0.00164 -0.00149 0.08563 0.08291 -0.17167 D5 1.83214 -0.00170 -0.00112 0.05640 0.05435 1.88648 D6 -2.14485 0.00183 -0.00011 0.09370 0.09319 -2.05166 D7 -0.24736 0.00099 -0.00194 0.07742 0.07630 -0.17107 D8 1.79545 0.00146 -0.00402 0.08466 0.08099 1.87644 D9 0.24610 -0.00066 0.00186 -0.07785 -0.07666 0.16944 D10 -1.79856 -0.00109 0.00108 -0.09624 -0.09481 -1.89337 D11 2.10353 0.00097 0.00343 -0.07365 -0.07126 2.03228 Item Value Threshold Converged? Maximum Force 0.006869 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.215789 0.001800 NO RMS Displacement 0.074624 0.001200 NO Predicted change in Energy=-1.679341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.381754 -1.293252 -0.440530 2 1 0 -3.706214 -0.264296 1.194268 3 1 0 -3.574812 0.787286 -0.608163 4 1 0 -5.167430 -0.472313 -0.155261 5 1 0 -1.748334 -0.966760 0.783771 6 1 0 -3.345928 -2.171335 1.365821 7 5 0 -2.906273 -1.236382 0.776234 8 5 0 -4.011567 -0.189201 -0.085828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.958721 0.000000 3 H 2.096190 2.090897 0.000000 4 H 1.985941 1.999913 2.080420 0.000000 5 H 2.067262 2.120202 2.889668 3.580011 0.000000 6 H 2.008785 1.948341 3.564048 2.918602 2.083768 7 B 1.307605 1.326502 2.541403 2.562092 1.188939 8 B 1.319624 1.318152 1.190427 1.192054 2.546178 6 7 8 6 H 0.000000 7 B 1.189557 0.000000 8 B 2.545430 1.749689 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.004861 -0.057757 0.978742 2 1 0 0.000794 -0.140396 -0.978227 3 1 0 1.439000 1.060517 -0.050208 4 1 0 1.470046 -1.016880 0.057498 5 1 0 -1.450149 1.053405 0.004046 6 1 0 -1.447339 -1.030148 -0.025713 7 5 0 -0.875583 0.012517 0.005739 8 5 0 0.874084 0.013735 -0.002967 --------------------------------------------------------------------- Rotational constants (GHZ): 79.8840647 18.5229672 16.9950766 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1521784679 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.014377 -0.001513 -0.002357 Ang= 1.68 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2934244573 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0113 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 0.001465094 0.002483301 -0.000897093 2 1 0.004823840 0.001561800 -0.004321194 3 1 0.000628908 -0.001854465 -0.000103535 4 1 -0.000169049 0.002165115 0.000120488 5 1 -0.001136451 0.001458435 0.000736547 6 1 0.002996366 -0.003457593 -0.001065933 7 5 -0.003068755 -0.002612726 0.006481663 8 5 -0.005539954 0.000256132 -0.000950945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006481663 RMS 0.002723528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382120 RMS 0.001941329 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -7.13D-04 DEPred=-1.68D-03 R= 4.25D-01 Trust test= 4.25D-01 RLast= 3.77D-01 DXMaxT set to 2.55D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.03253 0.05180 0.06220 0.06953 Eigenvalues --- 0.08020 0.09424 0.10176 0.11982 0.12978 Eigenvalues --- 0.15228 0.24512 0.27221 0.30120 0.35353 Eigenvalues --- 0.37051 0.37497 0.41864 RFO step: Lambda=-1.10149351D-03 EMin= 8.46990621D-03 Quartic linear search produced a step of -0.33775. Iteration 1 RMS(Cart)= 0.03817092 RMS(Int)= 0.00111483 Iteration 2 RMS(Cart)= 0.00102997 RMS(Int)= 0.00037157 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00037157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47101 0.00230 -0.01094 0.02470 0.01366 2.48467 R2 2.49373 0.00050 -0.01310 0.00187 -0.01119 2.48254 R3 2.50673 -0.00060 0.00793 -0.00679 0.00116 2.50788 R4 2.49095 0.00019 -0.01011 0.00854 -0.00153 2.48942 R5 2.24958 -0.00124 0.00394 -0.00322 0.00072 2.25030 R6 2.25266 -0.00036 0.00269 -0.00335 -0.00066 2.25200 R7 2.24677 -0.00077 0.00480 0.00008 0.00488 2.25165 R8 2.24794 0.00108 -0.00153 0.00849 0.00695 2.25489 A1 1.45760 0.00203 0.00949 0.00458 0.01402 1.47161 A2 1.44588 0.00315 0.00134 0.01333 0.01485 1.46072 A3 1.67683 -0.00249 -0.01547 0.00203 -0.01359 1.66324 A4 1.94971 0.00016 0.00712 0.03558 0.04264 1.99235 A5 1.86777 0.00039 -0.01560 -0.00445 -0.01970 1.84807 A6 2.00329 -0.00253 -0.00357 -0.07225 -0.07487 1.92842 A7 2.13537 -0.00129 -0.01639 -0.00577 -0.02131 2.11405 A8 1.67378 -0.00205 -0.00657 0.00529 -0.00141 1.67238 A9 1.97495 -0.00201 -0.00614 -0.02437 -0.03087 1.94408 A10 1.82184 0.00329 -0.00061 0.03106 0.03047 1.85232 A11 1.96910 -0.00012 0.01338 -0.03571 -0.02281 1.94629 A12 1.84175 0.00126 0.00529 0.00362 0.00910 1.85086 A13 2.12352 -0.00048 -0.00613 0.02058 0.01478 2.13830 A14 3.54460 -0.00210 -0.03107 -0.00242 -0.03328 3.51132 A15 4.47039 -0.00538 -0.03913 -0.04955 -0.08880 4.38159 D1 0.17063 -0.00191 0.02581 -0.07347 -0.04728 0.12335 D2 -1.91923 0.00219 0.03552 -0.00520 0.03076 -1.88846 D3 1.98342 0.00348 0.06494 -0.02392 0.04152 2.02494 D4 -0.17167 0.00196 -0.02800 0.07493 0.04729 -0.12438 D5 1.88648 0.00004 -0.01836 0.02867 0.01088 1.89736 D6 -2.05166 0.00063 -0.03148 0.06362 0.03212 -2.01954 D7 -0.17107 0.00192 -0.02577 0.07432 0.04792 -0.12315 D8 1.87644 -0.00023 -0.02736 0.09082 0.06428 1.94072 D9 0.16944 -0.00177 0.02589 -0.07196 -0.04607 0.12336 D10 -1.89337 0.00165 0.03202 -0.03481 -0.00321 -1.89658 D11 2.03228 0.00129 0.02407 -0.03679 -0.01250 2.01978 Item Value Threshold Converged? Maximum Force 0.005382 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.111301 0.001800 NO RMS Displacement 0.038173 0.001200 NO Predicted change in Energy=-8.337248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.390897 -1.286513 -0.442722 2 1 0 -3.674839 -0.233212 1.176575 3 1 0 -3.570258 0.766379 -0.638328 4 1 0 -5.185737 -0.454118 -0.124121 5 1 0 -1.759319 -0.945472 0.842668 6 1 0 -3.325950 -2.219513 1.328384 7 5 0 -2.911209 -1.243865 0.780741 8 5 0 -4.024103 -0.189937 -0.092887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.952483 0.000000 3 H 2.069976 2.074607 0.000000 4 H 2.003956 2.005848 2.088970 0.000000 5 H 2.104895 2.070754 2.898842 3.593947 0.000000 6 H 2.002880 2.022415 3.583741 2.947066 2.076882 7 B 1.314832 1.327115 2.547388 2.572150 1.191522 8 B 1.313702 1.317343 1.190808 1.191705 2.564243 6 7 8 6 H 0.000000 7 B 1.193236 0.000000 8 B 2.574220 1.764235 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.005736 -0.094433 0.971581 2 1 0 0.004677 -0.050238 -0.980402 3 1 0 1.437979 1.062399 0.025421 4 1 0 1.473997 -1.025656 -0.024849 5 1 0 -1.460554 1.049135 -0.014741 6 1 0 -1.473002 -1.027687 -0.005097 7 5 0 -0.880994 0.008272 0.006208 8 5 0 0.883227 0.009025 -0.000591 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1407202 18.2675403 16.7745518 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0420560710 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.019865 -0.000376 0.000457 Ang= -2.28 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2941938414 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0116 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 0.003206011 0.001134378 -0.000902067 2 1 0.002684592 -0.000583060 -0.002134772 3 1 -0.000649180 -0.000868175 0.000842404 4 1 0.000458114 0.001144139 -0.001400812 5 1 -0.001639284 -0.000047188 -0.002788576 6 1 0.001043200 0.000841863 -0.000221450 7 5 -0.002794770 -0.001418781 0.005312352 8 5 -0.002308683 -0.000203177 0.001292921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312352 RMS 0.001906662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035458 RMS 0.001102972 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -7.69D-04 DEPred=-8.34D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 4.2952D+00 5.8452D-01 Trust test= 9.23D-01 RLast= 1.95D-01 DXMaxT set to 2.55D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.04420 0.05598 0.06214 0.06518 Eigenvalues --- 0.07644 0.09339 0.10643 0.11433 0.12655 Eigenvalues --- 0.15250 0.24762 0.27597 0.30005 0.34936 Eigenvalues --- 0.37002 0.37133 0.41538 RFO step: Lambda=-4.96754465D-04 EMin= 7.48896083D-03 Quartic linear search produced a step of -0.04347. Iteration 1 RMS(Cart)= 0.01323818 RMS(Int)= 0.00033528 Iteration 2 RMS(Cart)= 0.00028477 RMS(Int)= 0.00018593 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48467 0.00015 -0.00059 0.00868 0.00807 2.49274 R2 2.48254 0.00046 0.00049 0.00922 0.00973 2.49227 R3 2.50788 -0.00152 -0.00005 -0.02340 -0.02350 2.48438 R4 2.48942 -0.00040 0.00007 0.00586 0.00597 2.49539 R5 2.25030 -0.00133 -0.00003 -0.00668 -0.00671 2.24359 R6 2.25200 -0.00066 0.00003 -0.00378 -0.00376 2.24824 R7 2.25165 -0.00174 -0.00021 -0.00683 -0.00704 2.24461 R8 2.25489 -0.00115 -0.00030 -0.00239 -0.00269 2.25220 A1 1.47161 0.00021 -0.00061 -0.00290 -0.00392 1.46769 A2 1.46072 0.00112 -0.00065 0.00992 0.00887 1.46959 A3 1.66324 -0.00023 0.00059 0.00821 0.00850 1.67175 A4 1.99235 -0.00304 -0.00185 -0.04497 -0.04692 1.94543 A5 1.84807 0.00097 0.00086 0.01268 0.01359 1.86166 A6 1.92842 0.00047 0.00325 -0.00594 -0.00295 1.92547 A7 2.11405 0.00074 0.00093 0.00746 0.00810 2.12215 A8 1.67238 -0.00087 0.00006 -0.00501 -0.00529 1.66708 A9 1.94408 -0.00016 0.00134 -0.00880 -0.00757 1.93651 A10 1.85232 0.00090 -0.00132 0.01867 0.01743 1.86974 A11 1.94629 -0.00075 0.00099 -0.01915 -0.01799 1.92830 A12 1.85086 0.00196 -0.00040 0.01478 0.01424 1.86510 A13 2.13830 -0.00097 -0.00064 -0.00011 -0.00074 2.13756 A14 3.51132 0.00074 0.00145 0.02088 0.02209 3.53341 A15 4.38159 -0.00125 0.00386 -0.03324 -0.02935 4.35224 D1 0.12335 -0.00093 0.00206 -0.04081 -0.03891 0.08444 D2 -1.88846 -0.00039 -0.00134 -0.02434 -0.02574 -1.91420 D3 2.02494 0.00032 -0.00180 -0.00757 -0.00956 2.01538 D4 -0.12438 0.00100 -0.00206 0.04277 0.04035 -0.08403 D5 1.89736 -0.00030 -0.00047 0.01631 0.01565 1.91301 D6 -2.01954 -0.00097 -0.00140 0.02497 0.02342 -1.99612 D7 -0.12315 0.00090 -0.00208 0.04074 0.03883 -0.08432 D8 1.94072 -0.00244 -0.00279 -0.00712 -0.01005 1.93067 D9 0.12336 -0.00092 0.00200 -0.04100 -0.03907 0.08429 D10 -1.89658 -0.00009 0.00014 -0.02293 -0.02294 -1.91952 D11 2.01978 0.00014 0.00054 -0.01986 -0.01942 2.00036 Item Value Threshold Converged? Maximum Force 0.003035 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.042974 0.001800 NO RMS Displacement 0.013296 0.001200 NO Predicted change in Energy=-2.544072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.368156 -1.278953 -0.447174 2 1 0 -3.659729 -0.226166 1.172880 3 1 0 -3.579980 0.767999 -0.631509 4 1 0 -5.185953 -0.459570 -0.125865 5 1 0 -1.768122 -0.952887 0.829993 6 1 0 -3.334116 -2.220838 1.334359 7 5 0 -2.919163 -1.243700 0.792662 8 5 0 -4.027093 -0.192136 -0.095035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.953957 0.000000 3 H 2.066122 2.061685 0.000000 4 H 2.019657 2.017567 2.083687 0.000000 5 H 2.073061 2.055206 2.894869 3.583098 0.000000 6 H 2.015481 2.027514 3.585838 2.943402 2.077119 7 B 1.319102 1.314679 2.551838 2.568441 1.187796 8 B 1.318851 1.320501 1.187255 1.189718 2.556827 6 7 8 6 H 0.000000 7 B 1.191814 0.000000 8 B 2.576629 1.766721 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.000411 -0.063862 0.977564 2 1 0 -0.001906 -0.035373 -0.976184 3 1 0 1.445620 1.051812 0.010348 4 1 0 1.467496 -1.031574 -0.017530 5 1 0 -1.449228 1.049537 -0.000428 6 1 0 -1.475848 -1.027411 0.000631 7 5 0 -0.882014 0.005924 -0.000437 8 5 0 0.884705 0.005451 0.001557 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3300873 18.2486331 16.7691250 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0560741445 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002423 -0.000079 0.001466 Ang= 0.32 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2945317112 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0114 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 0.001472625 0.001984006 0.000451873 2 1 0.000805120 0.000643373 -0.001288291 3 1 0.000120388 0.000350098 -0.000273660 4 1 -0.000259952 0.000821027 -0.001066158 5 1 0.000297636 0.000267605 -0.000868092 6 1 0.000588557 0.000834708 0.000202079 7 5 -0.001860276 -0.002561812 0.000717540 8 5 -0.001164097 -0.002339004 0.002124709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561812 RMS 0.001207577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310016 RMS 0.000587414 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.38D-04 DEPred=-2.54D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.2952D+00 3.6106D-01 Trust test= 1.33D+00 RLast= 1.20D-01 DXMaxT set to 2.55D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.04152 0.04790 0.06069 0.06681 Eigenvalues --- 0.07640 0.09210 0.10222 0.11233 0.12404 Eigenvalues --- 0.15174 0.24704 0.27787 0.30767 0.35482 Eigenvalues --- 0.37051 0.38164 0.42262 RFO step: Lambda=-1.16981992D-04 EMin= 6.58665422D-03 Quartic linear search produced a step of 0.52418. Iteration 1 RMS(Cart)= 0.01102760 RMS(Int)= 0.00030096 Iteration 2 RMS(Cart)= 0.00020375 RMS(Int)= 0.00023615 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49274 -0.00061 0.00423 0.00007 0.00426 2.49701 R2 2.49227 -0.00053 0.00510 -0.00242 0.00272 2.49499 R3 2.48438 0.00017 -0.01232 0.00779 -0.00458 2.47981 R4 2.49539 -0.00070 0.00313 -0.00269 0.00049 2.49587 R5 2.24359 0.00045 -0.00352 0.00153 -0.00199 2.24160 R6 2.24824 0.00010 -0.00197 0.00044 -0.00153 2.24671 R7 2.24461 0.00033 -0.00369 0.00164 -0.00205 2.24256 R8 2.25220 -0.00080 -0.00141 -0.00240 -0.00381 2.24839 A1 1.46769 0.00059 -0.00205 0.00607 0.00340 1.47110 A2 1.46959 0.00037 0.00465 0.00339 0.00744 1.47703 A3 1.67175 -0.00061 0.00446 -0.00607 -0.00214 1.66960 A4 1.94543 -0.00105 -0.02460 -0.00286 -0.02761 1.91782 A5 1.86166 0.00109 0.00712 0.01535 0.02271 1.88437 A6 1.92547 0.00002 -0.00155 -0.01202 -0.01386 1.91162 A7 2.12215 0.00012 0.00425 0.00183 0.00596 2.12812 A8 1.66708 -0.00026 -0.00277 -0.00031 -0.00367 1.66341 A9 1.93651 -0.00045 -0.00397 -0.00943 -0.01352 1.92299 A10 1.86974 0.00065 0.00913 0.01334 0.02250 1.89224 A11 1.92830 -0.00033 -0.00943 -0.00759 -0.01692 1.91138 A12 1.86510 0.00131 0.00747 0.01379 0.02111 1.88621 A13 2.13756 -0.00075 -0.00039 -0.00730 -0.00762 2.12994 A14 3.53341 0.00049 0.01158 0.00928 0.02056 3.55397 A15 4.35224 -0.00034 -0.01539 -0.00390 -0.01927 4.33297 D1 0.08444 -0.00059 -0.02040 -0.01851 -0.03895 0.04548 D2 -1.91420 -0.00002 -0.01349 -0.00139 -0.01505 -1.92925 D3 2.01538 -0.00025 -0.00501 -0.01461 -0.01968 1.99570 D4 -0.08403 0.00056 0.02115 0.01801 0.03886 -0.04516 D5 1.91301 -0.00005 0.00820 0.00682 0.01494 1.92795 D6 -1.99612 -0.00088 0.01228 0.00057 0.01266 -1.98346 D7 -0.08432 0.00059 0.02036 0.01845 0.03887 -0.04544 D8 1.93067 -0.00085 -0.00527 0.00904 0.00378 1.93445 D9 0.08429 -0.00059 -0.02048 -0.01831 -0.03884 0.04545 D10 -1.91952 0.00011 -0.01203 -0.00565 -0.01786 -1.93738 D11 2.00036 0.00029 -0.01018 -0.00128 -0.01148 1.98888 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.033303 0.001800 NO RMS Displacement 0.010998 0.001200 NO Predicted change in Energy=-1.056852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.350533 -1.268252 -0.451990 2 1 0 -3.645481 -0.219588 1.167706 3 1 0 -3.589409 0.767189 -0.627087 4 1 0 -5.191607 -0.458693 -0.130154 5 1 0 -1.772241 -0.958318 0.826211 6 1 0 -3.338203 -2.222692 1.342551 7 5 0 -2.922159 -1.250145 0.797872 8 5 0 -4.032679 -0.195753 -0.094798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.951949 0.000000 3 H 2.056876 2.048940 0.000000 4 H 2.036791 2.032762 2.077684 0.000000 5 H 2.054474 2.042393 2.896817 3.585572 0.000000 6 H 2.032606 2.034064 3.589146 2.952230 2.077856 7 B 1.321358 1.312256 2.558391 2.576436 1.186709 8 B 1.320289 1.320760 1.186203 1.188908 2.557215 6 7 8 6 H 0.000000 7 B 1.189797 0.000000 8 B 2.580069 1.772528 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 -0.000483 -0.035410 0.979026 2 1 0 -0.004037 -0.019783 -0.972857 3 1 0 1.450139 1.045926 0.000687 4 1 0 1.474081 -1.031583 -0.011842 5 1 0 -1.446677 1.048158 0.001648 6 1 0 -1.478127 -1.029459 -0.000731 7 5 0 -0.885752 0.002388 -0.001207 8 5 0 0.886773 0.002042 0.002021 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5756672 18.1560266 16.6971669 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0306488813 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002021 -0.000064 0.000147 Ang= 0.23 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2946579663 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0114 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 0.000401756 0.001381053 0.000890503 2 1 -0.000271240 0.000766807 -0.000613216 3 1 0.000527839 0.000787458 -0.000756315 4 1 -0.000233901 -0.000027417 -0.000424536 5 1 0.001056399 0.000051117 -0.000132463 6 1 0.000089143 0.000245150 0.000135535 7 5 -0.001881386 -0.000686576 -0.001492978 8 5 0.000311390 -0.002517591 0.002393470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517591 RMS 0.001025349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284578 RMS 0.000501758 Search for a local minimum. Step number 15 out of a maximum of 44 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 11 12 13 14 15 DE= -1.26D-04 DEPred=-1.06D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.2952D+00 3.2095D-01 Trust test= 1.19D+00 RLast= 1.07D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00493 0.04191 0.04795 0.06213 0.06836 Eigenvalues --- 0.07779 0.09085 0.09694 0.11307 0.12673 Eigenvalues --- 0.14915 0.24670 0.28157 0.31498 0.35656 Eigenvalues --- 0.37049 0.39235 0.44134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.71637749D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26666 -0.26666 Iteration 1 RMS(Cart)= 0.00884344 RMS(Int)= 0.00013000 Iteration 2 RMS(Cart)= 0.00009100 RMS(Int)= 0.00010138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49701 -0.00128 0.00114 -0.00207 -0.00095 2.49606 R2 2.49499 -0.00112 0.00072 -0.00310 -0.00236 2.49263 R3 2.47981 0.00030 -0.00122 -0.00013 -0.00138 2.47843 R4 2.49587 -0.00104 0.00013 -0.00254 -0.00238 2.49349 R5 2.24160 0.00118 -0.00053 0.00271 0.00218 2.24378 R6 2.24671 0.00025 -0.00041 -0.00006 -0.00047 2.24624 R7 2.24256 0.00103 -0.00055 0.00167 0.00112 2.24368 R8 2.24839 -0.00017 -0.00102 -0.00021 -0.00123 2.24716 A1 1.47110 0.00001 0.00091 -0.00176 -0.00115 1.46994 A2 1.47703 -0.00060 0.00198 -0.00268 -0.00099 1.47603 A3 1.66960 0.00005 -0.00057 0.00221 0.00140 1.67100 A4 1.91782 -0.00027 -0.00736 -0.00432 -0.01170 1.90612 A5 1.88437 0.00021 0.00605 0.00215 0.00832 1.89269 A6 1.91162 0.00014 -0.00369 -0.00214 -0.00588 1.90573 A7 2.12812 -0.00004 0.00159 -0.00130 0.00028 2.12840 A8 1.66341 0.00056 -0.00098 0.00370 0.00245 1.66586 A9 1.92299 -0.00052 -0.00361 -0.00695 -0.01056 1.91243 A10 1.89224 -0.00015 0.00600 0.00074 0.00672 1.89896 A11 1.91138 -0.00002 -0.00451 -0.00267 -0.00717 1.90422 A12 1.88621 0.00040 0.00563 0.00656 0.01217 1.89838 A13 2.12994 -0.00010 -0.00203 -0.00021 -0.00222 2.12771 A14 3.55397 0.00026 0.00548 0.00436 0.00972 3.56369 A15 4.33297 0.00001 -0.00514 -0.00602 -0.01116 4.32181 D1 0.04548 -0.00021 -0.01039 -0.01633 -0.02671 0.01877 D2 -1.92925 -0.00031 -0.00401 -0.01381 -0.01786 -1.94711 D3 1.99570 -0.00021 -0.00525 -0.01030 -0.01555 1.98014 D4 -0.04516 0.00018 0.01036 0.01616 0.02651 -0.01865 D5 1.92795 0.00027 0.00398 0.01307 0.01706 1.94500 D6 -1.98346 -0.00044 0.00338 0.00747 0.01081 -1.97265 D7 -0.04544 0.00021 0.01037 0.01632 0.02669 -0.01875 D8 1.93445 -0.00004 0.00101 0.01198 0.01300 1.94745 D9 0.04545 -0.00021 -0.01036 -0.01630 -0.02668 0.01877 D10 -1.93738 0.00012 -0.00476 -0.00961 -0.01439 -1.95177 D11 1.98888 -0.00006 -0.00306 -0.01258 -0.01561 1.97327 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.020873 0.001800 NO RMS Displacement 0.008845 0.001200 NO Predicted change in Energy=-2.825794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.339487 -1.258549 -0.454922 2 1 0 -3.634796 -0.210757 1.165660 3 1 0 -3.597464 0.766887 -0.628554 4 1 0 -5.191620 -0.467188 -0.128104 5 1 0 -1.772460 -0.966494 0.827894 6 1 0 -3.347187 -2.221453 1.340990 7 5 0 -2.924855 -1.250832 0.799143 8 5 0 -4.034444 -0.197867 -0.091795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.952271 0.000000 3 H 2.049168 2.043621 0.000000 4 H 2.040455 2.040412 2.077192 0.000000 5 H 2.046091 2.038019 2.908005 3.585233 0.000000 6 H 2.037780 2.038715 3.587746 2.938982 2.077969 7 B 1.320856 1.311529 2.561623 2.571402 1.187303 8 B 1.319042 1.319499 1.187356 1.188658 2.559920 6 7 8 6 H 0.000000 7 B 1.189146 0.000000 8 B 2.572954 1.770224 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.000086 -0.018039 0.978741 2 1 0 -0.004160 -0.005197 -0.973482 3 1 0 1.455639 1.041982 0.000575 4 1 0 1.468610 -1.035154 -0.007348 5 1 0 -1.452362 1.043711 0.004283 6 1 0 -1.470362 -1.034176 0.000073 7 5 0 -0.884856 0.000834 -0.001657 8 5 0 0.885366 0.000540 0.001088 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5913767 18.1893053 16.7266263 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0476395832 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 -0.000038 -0.000125 Ang= 0.05 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2946975349 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0114 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 0.000093247 0.000963892 0.001051961 2 1 -0.000625702 0.000635436 -0.000335247 3 1 0.000289068 0.000545850 -0.000475153 4 1 -0.000265640 -0.000060464 -0.000085120 5 1 0.000870882 0.000023430 0.000138605 6 1 -0.000018371 0.000095314 0.000259296 7 5 -0.000868050 -0.000729206 -0.001752152 8 5 0.000524566 -0.001474252 0.001197810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752152 RMS 0.000728420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071039 RMS 0.000366997 Search for a local minimum. Step number 16 out of a maximum of 44 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 12 13 14 15 16 DE= -3.96D-05 DEPred=-2.83D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 4.2952D+00 2.1803D-01 Trust test= 1.40D+00 RLast= 7.27D-02 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00419 0.04366 0.04713 0.06177 0.07025 Eigenvalues --- 0.08016 0.08536 0.09371 0.11375 0.12911 Eigenvalues --- 0.15052 0.24728 0.26382 0.29991 0.35470 Eigenvalues --- 0.36858 0.37100 0.41811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.05625703D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70725 -0.75301 0.04576 Iteration 1 RMS(Cart)= 0.00715980 RMS(Int)= 0.00008161 Iteration 2 RMS(Cart)= 0.00005116 RMS(Int)= 0.00006655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49606 -0.00107 -0.00087 -0.00400 -0.00488 2.49118 R2 2.49263 -0.00072 -0.00179 -0.00259 -0.00437 2.48826 R3 2.47843 0.00057 -0.00076 0.00653 0.00575 2.48418 R4 2.49349 -0.00074 -0.00171 -0.00310 -0.00479 2.48870 R5 2.24378 0.00076 0.00163 0.00093 0.00256 2.24634 R6 2.24624 0.00027 -0.00026 0.00064 0.00037 2.24661 R7 2.24368 0.00085 0.00089 0.00123 0.00212 2.24580 R8 2.24716 0.00005 -0.00070 0.00036 -0.00034 2.24682 A1 1.46994 0.00021 -0.00097 0.00325 0.00209 1.47203 A2 1.47603 -0.00038 -0.00104 -0.00037 -0.00162 1.47442 A3 1.67100 -0.00012 0.00109 -0.00322 -0.00228 1.66872 A4 1.90612 0.00009 -0.00701 0.00160 -0.00540 1.90072 A5 1.89269 0.00028 0.00485 0.00514 0.01005 1.90274 A6 1.90573 0.00010 -0.00353 0.00044 -0.00307 1.90266 A7 2.12840 -0.00016 -0.00007 -0.00097 -0.00106 2.12734 A8 1.66586 0.00030 0.00190 0.00041 0.00216 1.66802 A9 1.91243 -0.00021 -0.00685 -0.00027 -0.00709 1.90533 A10 1.89896 -0.00007 0.00372 0.00207 0.00576 1.90472 A11 1.90422 0.00005 -0.00429 0.00149 -0.00281 1.90140 A12 1.89838 0.00003 0.00764 0.00012 0.00779 1.90616 A13 2.12771 -0.00003 -0.00122 -0.00299 -0.00422 2.12349 A14 3.56369 0.00016 0.00593 0.00191 0.00777 3.57146 A15 4.32181 0.00018 -0.00701 0.00379 -0.00320 4.31861 D1 0.01877 -0.00005 -0.01711 -0.00192 -0.01901 -0.00023 D2 -1.94711 -0.00013 -0.01194 -0.00145 -0.01337 -1.96048 D3 1.98014 -0.00023 -0.01010 -0.00571 -0.01581 1.96434 D4 -0.01865 0.00004 0.01697 0.00182 0.01888 0.00023 D5 1.94500 0.00017 0.01138 0.00356 0.01496 1.95996 D6 -1.97265 -0.00010 0.00707 0.00103 0.00813 -1.96452 D7 -0.01875 0.00005 0.01710 0.00190 0.01899 0.00023 D8 1.94745 0.00012 0.00902 0.00241 0.01140 1.95885 D9 0.01877 -0.00005 -0.01709 -0.00191 -0.01901 -0.00024 D10 -1.95177 0.00004 -0.00936 -0.00216 -0.01149 -1.96326 D11 1.97327 0.00001 -0.01052 0.00053 -0.00995 1.96331 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.017045 0.001800 NO RMS Displacement 0.007155 0.001200 NO Predicted change in Energy=-1.774330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.330953 -1.249529 -0.456214 2 1 0 -3.628944 -0.204143 1.163410 3 1 0 -3.605352 0.767617 -0.630725 4 1 0 -5.191611 -0.473278 -0.126548 5 1 0 -1.770560 -0.974767 0.830248 6 1 0 -3.354005 -2.219928 1.341240 7 5 0 -2.925532 -1.252908 0.798167 8 5 0 -4.035353 -0.199316 -0.089267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.950592 0.000000 3 H 2.043190 2.040537 0.000000 4 H 2.042864 2.044102 2.076110 0.000000 5 H 2.040908 2.039228 2.921781 3.587554 0.000000 6 H 2.042804 2.042206 3.588488 2.929502 2.078181 7 B 1.318275 1.314572 2.566400 2.568664 1.188425 8 B 1.316729 1.316963 1.188712 1.188855 2.564395 6 7 8 6 H 0.000000 7 B 1.188968 0.000000 8 B 2.567773 1.768982 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.000350 -0.002272 0.976267 2 1 0 -0.001411 0.002099 -0.974320 3 1 0 1.462116 1.038503 -0.000797 4 1 0 1.465134 -1.037605 -0.001378 5 1 0 -1.459663 1.039915 0.002864 6 1 0 -1.464368 -1.038258 -0.000658 7 5 0 -0.884707 -0.000165 -0.000727 8 5 0 0.884275 -0.000311 0.000332 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6595010 18.1991540 16.7342072 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0540152329 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001336 0.000133 -0.000168 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2947191368 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0114 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 -0.000032367 0.000217558 0.000501247 2 1 -0.000307611 0.000125027 -0.000045928 3 1 0.000202243 0.000111160 -0.000138343 4 1 -0.000101993 -0.000180909 0.000159149 5 1 0.000359276 0.000015033 0.000151854 6 1 -0.000054587 -0.000007520 0.000072415 7 5 -0.000358168 -0.000019667 -0.000926952 8 5 0.000293208 -0.000260681 0.000226558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926952 RMS 0.000281858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518354 RMS 0.000164204 Search for a local minimum. Step number 17 out of a maximum of 44 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 12 13 14 15 16 17 DE= -2.16D-05 DEPred=-1.77D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 4.2952D+00 1.6507D-01 Trust test= 1.22D+00 RLast= 5.50D-02 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00416 0.04223 0.05049 0.05981 0.06646 Eigenvalues --- 0.08166 0.08562 0.09345 0.11091 0.12612 Eigenvalues --- 0.14560 0.23629 0.24871 0.29558 0.34652 Eigenvalues --- 0.36000 0.37160 0.41112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.23370351D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36733 -0.38295 -0.15275 0.16838 Iteration 1 RMS(Cart)= 0.00182589 RMS(Int)= 0.00006987 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00006982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49118 -0.00052 -0.00249 -0.00064 -0.00312 2.48806 R2 2.48826 -0.00028 -0.00203 -0.00028 -0.00232 2.48594 R3 2.48418 0.00013 0.00290 -0.00067 0.00224 2.48643 R4 2.48870 -0.00031 -0.00181 -0.00024 -0.00206 2.48664 R5 2.24634 0.00023 0.00124 -0.00019 0.00105 2.24740 R6 2.24661 0.00014 0.00040 0.00013 0.00053 2.24714 R7 2.24580 0.00036 0.00111 0.00016 0.00126 2.24706 R8 2.24682 0.00006 0.00054 -0.00020 0.00034 2.24717 A1 1.47203 0.00000 0.00021 0.00015 0.00056 1.47259 A2 1.47442 -0.00022 -0.00183 0.00015 -0.00149 1.47293 A3 1.66872 0.00007 -0.00050 0.00003 -0.00031 1.66841 A4 1.90072 0.00014 0.00285 0.00005 0.00292 1.90364 A5 1.90274 -0.00001 -0.00026 0.00074 0.00039 1.90312 A6 1.90266 0.00001 0.00130 -0.00057 0.00078 1.90344 A7 2.12734 -0.00006 -0.00140 -0.00009 -0.00150 2.12584 A8 1.66802 0.00015 0.00137 -0.00032 0.00124 1.66926 A9 1.90533 -0.00011 -0.00016 -0.00076 -0.00092 1.90441 A10 1.90472 -0.00009 -0.00178 0.00062 -0.00115 1.90358 A11 1.90140 0.00004 0.00193 -0.00039 0.00152 1.90292 A12 1.90616 -0.00018 -0.00088 -0.00071 -0.00156 1.90460 A13 2.12349 0.00018 -0.00023 0.00119 0.00093 2.12442 A14 3.57146 0.00005 -0.00076 0.00076 0.00008 3.57154 A15 4.31861 0.00010 0.00224 -0.00006 0.00219 4.32080 D1 -0.00023 0.00004 -0.00001 -0.00041 -0.00042 -0.00066 D2 -1.96048 -0.00004 -0.00210 0.00019 -0.00186 -1.96234 D3 1.96434 -0.00007 -0.00225 -0.00035 -0.00261 1.96173 D4 0.00023 -0.00004 -0.00002 0.00041 0.00042 0.00066 D5 1.95996 0.00004 0.00271 -0.00034 0.00237 1.96233 D6 -1.96452 0.00012 0.00069 0.00116 0.00189 -1.96263 D7 0.00023 -0.00004 0.00001 0.00041 0.00042 0.00066 D8 1.95885 0.00015 0.00335 0.00033 0.00366 1.96251 D9 -0.00024 0.00004 -0.00002 -0.00041 -0.00042 -0.00066 D10 -1.96326 0.00008 -0.00099 0.00065 -0.00032 -1.96357 D11 1.96331 -0.00005 -0.00148 -0.00005 -0.00154 1.96177 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.004364 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-2.907909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.330726 -1.247915 -0.456039 2 1 0 -3.629329 -0.203193 1.163156 3 1 0 -3.605955 0.767713 -0.632169 4 1 0 -5.190903 -0.475588 -0.124563 5 1 0 -1.769388 -0.976431 0.831986 6 1 0 -3.355718 -2.218946 1.339963 7 5 0 -2.925410 -1.252662 0.796635 8 5 0 -4.034883 -0.199231 -0.088658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.949974 0.000000 3 H 2.041943 2.041176 0.000000 4 H 2.041231 2.042286 2.077383 0.000000 5 H 2.042178 2.041311 2.925538 3.587841 0.000000 6 H 2.041849 2.041906 3.587765 2.924387 2.078059 7 B 1.316623 1.315760 2.566426 2.566108 1.189092 8 B 1.315502 1.315875 1.189270 1.189137 2.565949 6 7 8 6 H 0.000000 7 B 1.189149 0.000000 8 B 2.565438 1.767595 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.000593 -0.000794 0.975124 2 1 0 -0.000131 0.001616 -0.974848 3 1 0 1.462931 1.038618 0.000075 4 1 0 1.462521 -1.038765 -0.000585 5 1 0 -1.462607 1.038788 0.001057 6 1 0 -1.461866 -1.039270 -0.000545 7 5 0 -0.883941 -0.000003 -0.000117 8 5 0 0.883653 -0.000036 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6441055 18.2203186 16.7500772 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0625868240 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= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\B2H6\JFG_B2H6_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 0.000056 -0.000101 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -53.2947229909 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0114 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 0.000095572 -0.000011286 0.000145287 2 1 -0.000039244 -0.000023288 -0.000008482 3 1 0.000058417 -0.000066363 0.000018822 4 1 -0.000004307 -0.000053939 0.000069538 5 1 0.000021027 0.000021043 -0.000006598 6 1 -0.000003878 0.000007606 0.000008894 7 5 -0.000065652 -0.000045992 -0.000160173 8 5 -0.000061936 0.000172221 -0.000067288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172221 RMS 0.000070606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143455 RMS 0.000037943 Search for a local minimum. Step number 18 out of a maximum of 44 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 12 13 14 15 16 17 18 DE= -3.85D-06 DEPred=-2.91D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-03 DXNew= 4.2952D+00 2.8748D-02 Trust test= 1.33D+00 RLast= 9.58D-03 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00430 0.04215 0.04907 0.06073 0.06640 Eigenvalues --- 0.08077 0.08816 0.09099 0.10673 0.11485 Eigenvalues --- 0.14155 0.22928 0.24832 0.30425 0.34162 Eigenvalues --- 0.35784 0.37246 0.40769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.20845058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48097 -0.62424 0.11855 0.09351 -0.06878 Iteration 1 RMS(Cart)= 0.00044252 RMS(Int)= 0.00002437 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48806 -0.00014 -0.00049 -0.00036 -0.00085 2.48721 R2 2.48594 0.00003 -0.00024 0.00023 -0.00001 2.48592 R3 2.48643 0.00002 -0.00003 0.00032 0.00029 2.48672 R4 2.48664 -0.00004 -0.00021 -0.00004 -0.00024 2.48640 R5 2.24740 -0.00004 -0.00005 -0.00008 -0.00013 2.24727 R6 2.24714 0.00001 0.00011 -0.00004 0.00007 2.24721 R7 2.24706 0.00003 0.00013 -0.00004 0.00009 2.24715 R8 2.24717 0.00000 -0.00002 0.00006 0.00004 2.24720 A1 1.47259 0.00002 0.00023 0.00010 0.00027 1.47285 A2 1.47293 -0.00001 0.00005 -0.00005 -0.00007 1.47286 A3 1.66841 0.00002 0.00000 0.00003 -0.00003 1.66838 A4 1.90364 -0.00001 0.00057 -0.00052 0.00004 1.90368 A5 1.90312 0.00000 0.00010 0.00011 0.00024 1.90337 A6 1.90344 -0.00001 0.00001 0.00023 0.00021 1.90365 A7 2.12584 0.00001 -0.00016 0.00018 0.00002 2.12587 A8 1.66926 -0.00003 -0.00003 -0.00007 -0.00016 1.66909 A9 1.90441 -0.00004 -0.00009 -0.00026 -0.00036 1.90406 A10 1.90358 0.00000 0.00000 -0.00022 -0.00022 1.90336 A11 1.90292 0.00001 0.00015 0.00021 0.00037 1.90329 A12 1.90460 -0.00005 -0.00072 -0.00019 -0.00092 1.90368 A13 2.12442 0.00008 0.00058 0.00042 0.00101 2.12544 A14 3.57154 0.00002 0.00010 0.00014 0.00021 3.57175 A15 4.32080 0.00001 0.00046 0.00004 0.00050 4.32130 D1 -0.00066 0.00000 0.00050 0.00028 0.00078 0.00013 D2 -1.96234 0.00001 0.00043 0.00015 0.00055 -1.96179 D3 1.96173 0.00000 0.00004 0.00024 0.00028 1.96201 D4 0.00066 0.00000 -0.00048 -0.00028 -0.00078 -0.00013 D5 1.96233 -0.00002 -0.00040 -0.00015 -0.00054 1.96178 D6 -1.96263 0.00006 0.00035 0.00002 0.00034 -1.96229 D7 0.00066 0.00000 -0.00050 -0.00028 -0.00078 -0.00013 D8 1.96251 -0.00001 0.00007 -0.00077 -0.00070 1.96181 D9 -0.00066 0.00000 0.00051 0.00028 0.00078 0.00013 D10 -1.96357 0.00006 0.00062 0.00054 0.00115 -1.96243 D11 1.96177 -0.00002 0.00028 -0.00004 0.00025 1.96202 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-1.460513D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3166 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.3155 -DE/DX = 0.0 ! ! R3 R(2,7) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3159 -DE/DX = 0.0 ! ! R5 R(3,8) 1.1893 -DE/DX = 0.0 ! ! R6 R(4,8) 1.1891 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1891 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1891 -DE/DX = 0.0 ! ! A1 A(7,1,8) 84.3731 -DE/DX = 0.0 ! ! A2 A(7,2,8) 84.3924 -DE/DX = 0.0 ! ! A3 A(1,7,2) 95.5931 -DE/DX = 0.0 ! ! A4 A(1,7,5) 109.0705 -DE/DX = 0.0 ! ! A5 A(1,7,6) 109.041 -DE/DX = 0.0 ! ! A6 A(2,7,5) 109.059 -DE/DX = 0.0 ! ! A7 A(5,7,6) 121.8017 -DE/DX = 0.0 ! ! A8 A(1,8,2) 95.6414 -DE/DX = 0.0 ! ! A9 A(1,8,3) 109.1148 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.0669 -DE/DX = 0.0 ! ! A11 A(2,8,3) 109.0295 -DE/DX = 0.0 ! ! A12 A(2,8,4) 109.1257 -DE/DX = 0.0 ! ! A13 A(3,8,4) 121.7205 -DE/DX = 0.0001 ! ! A14 L(2,7,6,1,-1) 204.6341 -DE/DX = 0.0 ! ! A15 L(2,7,6,1,-2) 247.5637 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) -0.0377 -DE/DX = 0.0 ! ! D2 D(8,1,7,5) -112.434 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) 112.3986 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0377 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) 112.433 -DE/DX = 0.0 ! ! D6 D(7,1,8,4) -112.4503 -DE/DX = 0.0001 ! ! D7 D(8,2,7,1) 0.0377 -DE/DX = 0.0 ! ! D8 D(8,2,7,5) 112.4436 -DE/DX = 0.0 ! ! D9 D(7,2,8,1) -0.0377 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -112.5045 -DE/DX = 0.0001 ! ! D11 D(7,2,8,4) 112.4011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.330726 -1.247915 -0.456039 2 1 0 -3.629329 -0.203193 1.163156 3 1 0 -3.605955 0.767713 -0.632169 4 1 0 -5.190903 -0.475588 -0.124563 5 1 0 -1.769388 -0.976431 0.831986 6 1 0 -3.355718 -2.218946 1.339963 7 5 0 -2.925410 -1.252662 0.796635 8 5 0 -4.034883 -0.199231 -0.088658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.949974 0.000000 3 H 2.041943 2.041176 0.000000 4 H 2.041231 2.042286 2.077383 0.000000 5 H 2.042178 2.041311 2.925538 3.587841 0.000000 6 H 2.041849 2.041906 3.587765 2.924387 2.078059 7 B 1.316623 1.315760 2.566426 2.566108 1.189092 8 B 1.315502 1.315875 1.189270 1.189137 2.565949 6 7 8 6 H 0.000000 7 B 1.189149 0.000000 8 B 2.565438 1.767595 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] 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 0.000593 -0.000794 0.975124 2 1 0 -0.000131 0.001616 -0.974848 3 1 0 1.462931 1.038618 0.000075 4 1 0 1.462521 -1.038765 -0.000585 5 1 0 -1.462607 1.038788 0.001057 6 1 0 -1.461866 -1.039270 -0.000545 7 5 0 -0.883941 -0.000003 -0.000117 8 5 0 0.883653 -0.000036 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6441055 18.2203186 16.7500772 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.76919 -6.76888 -0.66559 -0.45873 -0.42534 Alpha occ. eigenvalues -- -0.38581 -0.37263 -0.32759 Alpha virt. eigenvalues -- -0.03053 0.07757 0.14087 0.14978 0.17585 Alpha virt. eigenvalues -- 0.20338 0.20780 0.27849 0.35771 0.36686 Alpha virt. eigenvalues -- 0.37058 0.42574 0.45711 0.66007 0.69784 Alpha virt. eigenvalues -- 0.73622 0.81557 0.82900 0.86496 0.91523 Alpha virt. eigenvalues -- 0.93920 0.96995 1.02267 1.19857 1.31989 Alpha virt. eigenvalues -- 1.47567 1.54807 1.58177 1.61094 1.74611 Alpha virt. eigenvalues -- 1.84654 1.88010 1.97205 1.99314 2.29274 Alpha virt. eigenvalues -- 2.29867 2.43458 2.43863 2.47680 2.49570 Alpha virt. eigenvalues -- 2.62037 2.71138 2.75795 2.76814 2.88438 Alpha virt. eigenvalues -- 2.99635 3.13347 3.16016 3.24009 3.29249 Alpha virt. eigenvalues -- 3.55647 3.62464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.644769 -0.059009 -0.009853 -0.009894 -0.009853 -0.009872 2 H -0.059009 0.644749 -0.009878 -0.009832 -0.009880 -0.009878 3 H -0.009853 -0.009878 0.682631 -0.021969 -0.003713 0.002267 4 H -0.009894 -0.009832 -0.021969 0.682572 0.002267 -0.003728 5 H -0.009853 -0.009880 -0.003713 0.002267 0.682525 -0.021942 6 H -0.009872 -0.009878 0.002267 -0.003728 -0.021942 0.682553 7 B 0.204670 0.204951 -0.020440 -0.020399 0.411139 0.411141 8 B 0.205129 0.204847 0.411126 0.411141 -0.020444 -0.020418 7 8 1 H 0.204670 0.205129 2 H 0.204951 0.204847 3 H -0.020440 0.411126 4 H -0.020399 0.411141 5 H 0.411139 -0.020444 6 H 0.411141 -0.020418 7 B 3.620911 0.171497 8 B 0.171497 3.620945 Mulliken charges: 1 1 H 0.043914 2 H 0.043930 3 H -0.030172 4 H -0.030158 5 H -0.030098 6 H -0.030123 7 B 0.016529 8 B 0.016178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.000237 8 B -0.000237 Electronic spatial extent (au): = 118.2010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.0004 Z= -0.0002 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4966 YY= -17.4596 ZZ= -14.5502 XY= -0.0007 XZ= 0.0014 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6611 YY= -0.6241 ZZ= 2.2852 XY= -0.0007 XZ= 0.0014 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= 0.0000 ZZZ= -0.0003 XYY= -0.0029 XXY= 0.0000 XXZ= 0.0001 XZZ= -0.0013 YZZ= 0.0005 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5420 YYYY= -44.3823 ZZZZ= -24.0483 XXXY= -0.0030 XXXZ= 0.0038 YYYX= -0.0015 YYYZ= -0.0026 ZZZX= 0.0022 ZZZY= -0.0061 XXYY= -28.1442 XXZZ= -23.5880 YYZZ= -12.1206 XXYZ= -0.0024 YYXZ= -0.0002 ZZXY= -0.0004 N-N= 3.206258682395D+01 E-N=-1.850218444204D+02 KE= 5.269558948235D+01 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|6-31G(d,p)|B2H6|JFG17|0 2-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||B2H6 OPTIMISATION||0,1|H,-3.3307260587,-1.2479150593,-0.4560 390936|H,-3.6293289623,-0.2031934655,1.1631560593|H,-3.605955499,0.767 7133482,-0.6321693622|H,-5.1909033461,-0.4755878312,-0.1245630933|H,-1 .7693877227,-0.9764306771,0.8319863347|H,-3.3557177764,-2.2189458845,1 .3399628502|B,-2.9254100046,-1.2526619149,0.7966351583|B,-4.0348826502 ,-0.1992307857,-0.0886578135||Version=EM64W-G09RevD.01|State=1-A|HF=-5 3.294723|RMSD=4.836e-009|RMSF=7.061e-005|Dipole=0.0007611,-0.000469,0. 0005172|Quadrupole=-0.7165395,-0.1177126,0.8342521,0.1109428,-0.517311 2,1.192504|PG=C01 [X(B2H6)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:16:03 2019.