Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4180. 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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf(conv er=9) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03638 -1.19657 -0.15372 O -0.72989 0.04043 -0.32457 C 0.06372 1.18292 0.10175 C 1.49558 0.72993 -0.14199 C 1.43983 -0.75128 0.2758 H -0.47906 -1.80586 0.5904 H 0.01521 -1.70438 -1.12052 H -0.26826 2.03362 -0.49371 H -0.14503 1.37332 1.16059 H 1.74998 0.82775 -1.20234 H 2.21761 1.30932 0.43866 H 2.22195 -1.35518 -0.19054 H 1.54968 -0.83995 1.36097 B -2.3043 0.00817 0.16374 H -2.72043 1.08622 -0.18168 H -2.75993 -0.93094 -0.44011 H -2.2342 -0.14827 1.36515 Add virtual bond connecting atoms B14 and O2 Dist= 3.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 estimate D2E/DX2 ! ! R2 R(1,5) 1.5338 estimate D2E/DX2 ! ! R3 R(1,6) 1.0912 estimate D2E/DX2 ! ! R4 R(1,7) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.4549 estimate D2E/DX2 ! ! R6 R(2,14) 1.6487 estimate D2E/DX2 ! ! R7 R(3,4) 1.5215 estimate D2E/DX2 ! ! R8 R(3,8) 1.0902 estimate D2E/DX2 ! ! R9 R(3,9) 1.0959 estimate D2E/DX2 ! ! R10 R(4,5) 1.54 estimate D2E/DX2 ! ! R11 R(4,10) 1.0948 estimate D2E/DX2 ! ! R12 R(4,11) 1.0928 estimate D2E/DX2 ! ! R13 R(5,12) 1.0926 estimate D2E/DX2 ! ! R14 R(5,13) 1.0943 estimate D2E/DX2 ! ! R15 R(14,15) 1.2061 estimate D2E/DX2 ! ! R16 R(14,16) 1.2059 estimate D2E/DX2 ! ! R17 R(14,17) 1.2136 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.433 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.6933 estimate D2E/DX2 ! ! A3 A(2,1,7) 106.2111 estimate D2E/DX2 ! ! A4 A(5,1,6) 113.7901 estimate D2E/DX2 ! ! A5 A(5,1,7) 113.6147 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.5638 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0928 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.64 estimate D2E/DX2 ! ! A9 A(3,2,14) 116.7085 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.4498 estimate D2E/DX2 ! ! A11 A(2,3,8) 106.6546 estimate D2E/DX2 ! ! A12 A(2,3,9) 108.3995 estimate D2E/DX2 ! ! A13 A(4,3,8) 115.5578 estimate D2E/DX2 ! ! A14 A(4,3,9) 112.6925 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.5216 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.054 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.3185 estimate D2E/DX2 ! ! A18 A(3,4,11) 112.261 estimate D2E/DX2 ! ! A19 A(5,4,10) 110.9221 estimate D2E/DX2 ! ! A20 A(5,4,11) 112.9375 estimate D2E/DX2 ! ! A21 A(10,4,11) 108.2837 estimate D2E/DX2 ! ! A22 A(1,5,4) 103.6739 estimate D2E/DX2 ! ! A23 A(1,5,12) 112.025 estimate D2E/DX2 ! ! A24 A(1,5,13) 110.2449 estimate D2E/DX2 ! ! A25 A(4,5,12) 112.9475 estimate D2E/DX2 ! ! A26 A(4,5,13) 110.0794 estimate D2E/DX2 ! ! A27 A(12,5,13) 107.8535 estimate D2E/DX2 ! ! A28 A(2,14,15) 103.1304 estimate D2E/DX2 ! ! A29 A(2,14,16) 103.164 estimate D2E/DX2 ! ! A30 A(2,14,17) 103.92 estimate D2E/DX2 ! ! A31 A(15,14,16) 114.981 estimate D2E/DX2 ! ! A32 A(15,14,17) 114.751 estimate D2E/DX2 ! ! A33 A(16,14,17) 114.6553 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -5.8469 estimate D2E/DX2 ! ! D2 D(5,1,2,14) -141.8123 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 115.9779 estimate D2E/DX2 ! ! D4 D(6,1,2,14) -19.9875 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -126.7133 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 97.3213 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -18.6039 estimate D2E/DX2 ! ! D8 D(2,1,5,12) -140.6952 estimate D2E/DX2 ! ! D9 D(2,1,5,13) 99.1925 estimate D2E/DX2 ! ! D10 D(6,1,5,4) -136.3965 estimate D2E/DX2 ! ! D11 D(6,1,5,12) 101.5122 estimate D2E/DX2 ! ! D12 D(6,1,5,13) -18.6001 estimate D2E/DX2 ! ! D13 D(7,1,5,4) 97.295 estimate D2E/DX2 ! ! D14 D(7,1,5,12) -24.7963 estimate D2E/DX2 ! ! D15 D(7,1,5,13) -144.9086 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 28.2197 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 150.5333 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -91.6207 estimate D2E/DX2 ! ! D19 D(14,2,3,4) 164.1519 estimate D2E/DX2 ! ! D20 D(14,2,3,8) -73.5346 estimate D2E/DX2 ! ! D21 D(14,2,3,9) 44.3114 estimate D2E/DX2 ! ! D22 D(1,2,14,15) -174.639 estimate D2E/DX2 ! ! D23 D(1,2,14,16) -54.6445 estimate D2E/DX2 ! ! D24 D(1,2,14,17) 65.3122 estimate D2E/DX2 ! ! D25 D(3,2,14,15) 52.3108 estimate D2E/DX2 ! ! D26 D(3,2,14,16) 172.3052 estimate D2E/DX2 ! ! D27 D(3,2,14,17) -67.738 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -38.5258 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 79.4078 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -159.7251 estimate D2E/DX2 ! ! D31 D(8,3,4,5) -154.6942 estimate D2E/DX2 ! ! D32 D(8,3,4,10) -36.7606 estimate D2E/DX2 ! ! D33 D(8,3,4,11) 84.1065 estimate D2E/DX2 ! ! D34 D(9,3,4,5) 78.3318 estimate D2E/DX2 ! ! D35 D(9,3,4,10) -163.7346 estimate D2E/DX2 ! ! D36 D(9,3,4,11) -42.8675 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 34.9128 estimate D2E/DX2 ! ! D38 D(3,4,5,12) 156.3878 estimate D2E/DX2 ! ! D39 D(3,4,5,13) -82.9986 estimate D2E/DX2 ! ! D40 D(10,4,5,1) -82.5884 estimate D2E/DX2 ! ! D41 D(10,4,5,12) 38.8866 estimate D2E/DX2 ! ! D42 D(10,4,5,13) 159.5002 estimate D2E/DX2 ! ! D43 D(11,4,5,1) 155.6429 estimate D2E/DX2 ! ! D44 D(11,4,5,12) -82.8821 estimate D2E/DX2 ! ! D45 D(11,4,5,13) 37.7315 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036378 -1.196565 -0.153715 2 8 0 -0.729885 0.040429 -0.324574 3 6 0 0.063723 1.182924 0.101751 4 6 0 1.495584 0.729928 -0.141993 5 6 0 1.439826 -0.751281 0.275796 6 1 0 -0.479062 -1.805855 0.590397 7 1 0 0.015209 -1.704382 -1.120518 8 1 0 -0.268262 2.033621 -0.493712 9 1 0 -0.145027 1.373323 1.160586 10 1 0 1.749981 0.827749 -1.202344 11 1 0 2.217613 1.309324 0.438663 12 1 0 2.221948 -1.355178 -0.190538 13 1 0 1.549683 -0.839951 1.360967 14 5 0 -2.304300 0.008174 0.163738 15 1 0 -2.720434 1.086218 -0.181676 16 1 0 -2.759933 -0.930936 -0.440105 17 1 0 -2.234198 -0.148272 1.365154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465096 0.000000 3 C 2.393320 1.454944 0.000000 4 C 2.416774 2.336976 1.521461 0.000000 5 C 1.533761 2.386398 2.380147 1.540012 0.000000 6 H 1.091153 2.075777 3.076717 3.296334 2.212065 7 H 1.092261 2.057440 3.135735 3.012455 2.210798 8 H 3.262285 2.052929 1.090172 2.221368 3.356395 9 H 2.892165 2.079511 1.095883 2.191409 2.794379 10 H 2.852000 2.745922 2.161083 1.094820 2.185047 11 H 3.374637 3.298541 2.183742 1.092789 2.208522 12 H 2.191627 3.267874 3.344448 2.208535 1.092645 13 H 2.170605 2.968594 2.808153 2.174014 1.094316 14 B 2.651593 1.648718 2.644128 3.879886 3.822016 15 H 3.579370 2.253082 2.800217 4.231232 4.570935 16 H 2.823461 2.253440 3.568620 4.577856 4.264125 17 H 2.925986 2.270186 2.940869 4.117524 3.879275 6 7 8 9 10 6 H 0.000000 7 H 1.783769 0.000000 8 H 3.995160 3.800777 0.000000 9 H 3.247132 3.834238 1.785464 0.000000 10 H 3.888242 3.070475 2.455523 3.077685 0.000000 11 H 4.123035 4.045251 2.752000 2.471303 1.772991 12 H 2.847529 2.420021 4.216280 3.856530 2.451872 13 H 2.375406 3.042962 3.873264 2.794777 3.064622 14 B 2.608492 3.156309 2.946205 2.742225 4.356039 15 H 3.739510 4.019032 2.647279 2.918359 4.592731 16 H 2.651375 2.960168 3.872970 3.835304 4.900337 17 H 2.535416 3.695927 3.475765 2.592631 4.839250 11 12 13 14 15 11 H 0.000000 12 H 2.737788 0.000000 13 H 2.432315 1.767644 0.000000 14 B 4.713414 4.740376 4.123816 0.000000 15 H 4.981858 5.512498 4.931914 1.206092 0.000000 16 H 5.528740 5.006137 4.671716 1.205884 2.034025 17 H 4.775101 4.871759 3.846582 1.213586 2.037909 16 17 16 H 0.000000 17 H 2.036644 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4037321 3.0248638 2.2848805 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6149237718 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -259.109411451 A.U. after 14 cycles NFock= 14 Conv=0.46D-09 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21727 -10.26011 -10.26002 -10.21656 -10.21624 Alpha occ. eigenvalues -- -6.68712 -1.08600 -0.81840 -0.77079 -0.63009 Alpha occ. eigenvalues -- -0.62685 -0.56196 -0.53340 -0.47533 -0.45737 Alpha occ. eigenvalues -- -0.44589 -0.43416 -0.38481 -0.37860 -0.36688 Alpha occ. eigenvalues -- -0.36102 -0.31905 -0.27150 -0.26033 Alpha virt. eigenvalues -- 0.05566 0.08192 0.08884 0.11635 0.12295 Alpha virt. eigenvalues -- 0.13088 0.14218 0.15469 0.16895 0.18640 Alpha virt. eigenvalues -- 0.19239 0.21360 0.23337 0.23752 0.25196 Alpha virt. eigenvalues -- 0.25781 0.26081 0.44904 0.46961 0.48311 Alpha virt. eigenvalues -- 0.49909 0.50386 0.52229 0.53110 0.54681 Alpha virt. eigenvalues -- 0.56500 0.62449 0.63554 0.67523 0.69786 Alpha virt. eigenvalues -- 0.73878 0.78034 0.79230 0.80690 0.82653 Alpha virt. eigenvalues -- 0.83918 0.86256 0.87938 0.88842 0.89298 Alpha virt. eigenvalues -- 0.90132 0.93994 0.95343 0.99453 1.03255 Alpha virt. eigenvalues -- 1.05864 1.10702 1.16177 1.21445 1.29732 Alpha virt. eigenvalues -- 1.32408 1.39482 1.49327 1.53569 1.58529 Alpha virt. eigenvalues -- 1.60180 1.63003 1.64722 1.66049 1.74106 Alpha virt. eigenvalues -- 1.75150 1.76615 1.79211 1.82291 1.83453 Alpha virt. eigenvalues -- 1.86624 1.90604 1.94436 1.95677 1.96646 Alpha virt. eigenvalues -- 1.98833 2.01792 2.07012 2.09171 2.11051 Alpha virt. eigenvalues -- 2.16944 2.18546 2.20465 2.27251 2.31650 Alpha virt. eigenvalues -- 2.34827 2.36291 2.39541 2.41584 2.43150 Alpha virt. eigenvalues -- 2.43656 2.45790 2.47266 2.49551 2.56406 Alpha virt. eigenvalues -- 2.58247 2.65540 2.66159 2.66933 2.68778 Alpha virt. eigenvalues -- 2.72650 2.74167 2.75998 2.77744 2.81299 Alpha virt. eigenvalues -- 2.84354 2.92545 2.95197 2.98058 3.07286 Alpha virt. eigenvalues -- 3.18558 3.23195 3.25339 3.26494 3.28594 Alpha virt. eigenvalues -- 3.29745 3.39345 3.44889 3.46346 3.51219 Alpha virt. eigenvalues -- 3.70894 4.11758 4.31100 4.36447 4.59231 Alpha virt. eigenvalues -- 4.67876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759580 0.217907 -0.060293 -0.059765 0.361295 0.385623 2 O 0.217907 8.148083 0.220315 -0.044883 -0.038924 -0.034060 3 C -0.060293 0.220315 4.769492 0.357875 -0.054614 0.002169 4 C -0.059765 -0.044883 0.357875 4.977072 0.352271 0.004686 5 C 0.361295 -0.038924 -0.054614 0.352271 4.989151 -0.033020 6 H 0.385623 -0.034060 0.002169 0.004686 -0.033020 0.570914 7 H 0.391423 -0.036680 0.004128 -0.001550 -0.034458 -0.041538 8 H 0.004772 -0.032202 0.391721 -0.028436 0.004977 -0.000297 9 H 0.001355 -0.038456 0.379056 -0.038200 -0.006406 0.001661 10 H 0.000389 0.000192 -0.033215 0.386857 -0.039476 -0.000008 11 H 0.004714 0.002893 -0.028470 0.380401 -0.026701 -0.000086 12 H -0.028277 0.002530 0.004672 -0.024896 0.381303 0.002547 13 H -0.034271 0.000296 0.000669 -0.037873 0.388728 -0.008180 14 B -0.016967 0.162261 -0.016482 0.002745 0.001941 -0.001150 15 H 0.002243 -0.022013 0.001014 0.000469 -0.000206 -0.000243 16 H 0.001138 -0.022030 0.002192 -0.000261 0.000452 -0.000878 17 H -0.004595 -0.026390 -0.005904 0.000233 -0.000656 0.008959 7 8 9 10 11 12 1 C 0.391423 0.004772 0.001355 0.000389 0.004714 -0.028277 2 O -0.036680 -0.032202 -0.038456 0.000192 0.002893 0.002530 3 C 0.004128 0.391721 0.379056 -0.033215 -0.028470 0.004672 4 C -0.001550 -0.028436 -0.038200 0.386857 0.380401 -0.024896 5 C -0.034458 0.004977 -0.006406 -0.039476 -0.026701 0.381303 6 H -0.041538 -0.000297 0.001661 -0.000008 -0.000086 0.002547 7 H 0.585288 -0.000063 -0.000336 0.000959 -0.000145 -0.006142 8 H -0.000063 0.562982 -0.041593 -0.007167 0.001607 -0.000142 9 H -0.000336 -0.041593 0.603427 0.005002 -0.003209 -0.000112 10 H 0.000959 -0.007167 0.005002 0.594525 -0.031651 -0.006838 11 H -0.000145 0.001607 -0.003209 -0.031651 0.584631 0.000727 12 H -0.006142 -0.000142 -0.000112 -0.006838 0.000727 0.586119 13 H 0.004588 -0.000078 0.002086 0.004963 -0.006825 -0.033599 14 B 0.000872 0.000021 -0.001369 -0.000086 -0.000081 -0.000020 15 H -0.000106 0.002856 -0.001610 -0.000014 -0.000001 0.000003 16 H 0.000891 -0.000040 -0.000234 0.000007 0.000002 -0.000001 17 H -0.000195 -0.000620 0.009404 0.000000 0.000013 -0.000012 13 14 15 16 17 1 C -0.034271 -0.016967 0.002243 0.001138 -0.004595 2 O 0.000296 0.162261 -0.022013 -0.022030 -0.026390 3 C 0.000669 -0.016482 0.001014 0.002192 -0.005904 4 C -0.037873 0.002745 0.000469 -0.000261 0.000233 5 C 0.388728 0.001941 -0.000206 0.000452 -0.000656 6 H -0.008180 -0.001150 -0.000243 -0.000878 0.008959 7 H 0.004588 0.000872 -0.000106 0.000891 -0.000195 8 H -0.000078 0.000021 0.002856 -0.000040 -0.000620 9 H 0.002086 -0.001369 -0.001610 -0.000234 0.009404 10 H 0.004963 -0.000086 -0.000014 0.000007 0.000000 11 H -0.006825 -0.000081 -0.000001 0.000002 0.000013 12 H -0.033599 -0.000020 0.000003 -0.000001 -0.000012 13 H 0.592265 -0.000103 -0.000002 0.000001 0.000147 14 B -0.000103 3.516740 0.407907 0.409264 0.399924 15 H -0.000002 0.407907 0.785204 -0.021119 -0.028181 16 H 0.000001 0.409264 -0.021119 0.782703 -0.028705 17 H 0.000147 0.399924 -0.028181 -0.028705 0.814012 Mulliken charges: 1 1 C 0.073730 2 O -0.458840 3 C 0.065677 4 C -0.226744 5 C -0.245657 6 H 0.142900 7 H 0.133064 8 H 0.141702 9 H 0.129536 10 H 0.125559 11 H 0.122180 12 H 0.122137 13 H 0.127189 14 B 0.134584 15 H -0.126200 16 H -0.123383 17 H -0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349694 2 O -0.458840 3 C 0.336915 4 C 0.020995 5 C 0.003669 14 B -0.252432 Electronic spatial extent (au): = 614.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6518 Y= -0.0444 Z= -0.1994 Tot= 5.6555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5983 YY= -36.2449 ZZ= -39.9943 XY= 0.0807 XZ= 0.6670 YZ= 0.3131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3192 YY= 6.0343 ZZ= 2.2849 XY= 0.0807 XZ= 0.6670 YZ= 0.3131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.7733 YYY= 0.3858 ZZZ= -4.2021 XYY= 8.6016 XXY= -0.1470 XXZ= -2.0495 XZZ= 9.6599 YZZ= -0.0733 YYZ= -1.7192 XYZ= 0.7124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -638.6411 YYYY= -234.2287 ZZZZ= -90.6258 XXXY= 0.4905 XXXZ= 4.3254 YYYX= 0.0305 YYYZ= -0.4458 ZZZX= 7.5695 ZZZY= 0.8172 XXYY= -141.7815 XXZZ= -116.6015 YYZZ= -52.6302 XXYZ= 1.0402 YYXZ= 1.3647 ZZXY= -0.0853 N-N= 2.556149237718D+02 E-N=-1.111596033257D+03 KE= 2.566185397194D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024061 -0.000057893 -0.000000211 2 8 0.000043235 0.000002541 0.000001057 3 6 0.000066980 -0.000003673 -0.000002082 4 6 -0.000143188 0.000115571 -0.000025968 5 6 0.000065056 0.000016423 0.000003542 6 1 0.000002109 -0.000000495 -0.000007447 7 1 0.000001306 -0.000019855 0.000005557 8 1 0.000001710 -0.000004864 -0.000002982 9 1 0.000010874 -0.000044265 0.000000832 10 1 -0.000020262 -0.000016519 0.000004206 11 1 -0.000006012 -0.000001726 -0.000002858 12 1 -0.000012449 -0.000011589 0.000011522 13 1 -0.000003022 -0.000023481 0.000018548 14 5 -0.000034164 -0.000008796 0.000016118 15 1 0.000014177 0.000024122 0.000020410 16 1 0.000005662 0.000009731 0.000005856 17 1 -0.000016073 0.000024769 -0.000046102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143188 RMS 0.000034270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134095 RMS 0.000025249 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00459 0.00796 0.01618 0.02543 Eigenvalues --- 0.03163 0.04625 0.04923 0.05096 0.05364 Eigenvalues --- 0.05605 0.06044 0.06231 0.06665 0.06856 Eigenvalues --- 0.08361 0.08425 0.08770 0.08898 0.09100 Eigenvalues --- 0.09664 0.11335 0.16000 0.16000 0.16000 Eigenvalues --- 0.17136 0.19947 0.20709 0.20898 0.23700 Eigenvalues --- 0.24226 0.24241 0.27207 0.27749 0.29069 Eigenvalues --- 0.34142 0.34262 0.34319 0.34492 0.34509 Eigenvalues --- 0.34553 0.34680 0.34722 0.34793 0.36099 RFO step: Lambda=-6.57422629D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00128074 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76863 0.00007 0.00000 0.00020 0.00020 2.76883 R2 2.89839 0.00002 0.00000 0.00013 0.00013 2.89852 R3 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06196 R4 2.06407 0.00000 0.00000 0.00001 0.00001 2.06409 R5 2.74945 -0.00004 0.00000 -0.00012 -0.00012 2.74933 R6 3.11563 0.00003 0.00000 0.00013 0.00013 3.11575 R7 2.87514 -0.00013 0.00000 -0.00052 -0.00052 2.87462 R8 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R9 2.07092 -0.00001 0.00000 -0.00003 -0.00003 2.07089 R10 2.91020 0.00005 0.00000 0.00020 0.00020 2.91040 R11 2.06891 -0.00001 0.00000 -0.00003 -0.00003 2.06888 R12 2.06507 -0.00001 0.00000 -0.00002 -0.00002 2.06505 R13 2.06480 -0.00001 0.00000 -0.00002 -0.00002 2.06478 R14 2.06796 0.00002 0.00000 0.00006 0.00006 2.06802 R15 2.27918 0.00001 0.00000 0.00005 0.00005 2.27924 R16 2.27879 -0.00001 0.00000 -0.00006 -0.00006 2.27873 R17 2.29334 -0.00005 0.00000 -0.00021 -0.00021 2.29313 A1 1.84015 -0.00004 0.00000 -0.00023 -0.00023 1.83993 A2 1.87960 0.00002 0.00000 0.00006 0.00006 1.87966 A3 1.85373 0.00001 0.00000 0.00015 0.00015 1.85388 A4 1.98601 0.00000 0.00000 0.00012 0.00012 1.98613 A5 1.98295 0.00002 0.00000 -0.00002 -0.00002 1.98293 A6 1.91225 -0.00001 0.00000 -0.00007 -0.00007 1.91218 A7 1.92148 0.00001 0.00000 -0.00006 -0.00006 1.92142 A8 2.03575 0.00007 0.00000 0.00055 0.00055 2.03630 A9 2.03695 -0.00007 0.00000 -0.00033 -0.00033 2.03662 A10 1.80554 0.00002 0.00000 -0.00023 -0.00023 1.80531 A11 1.86147 -0.00001 0.00000 0.00001 0.00001 1.86149 A12 1.89193 -0.00001 0.00000 -0.00010 -0.00010 1.89183 A13 2.01686 -0.00002 0.00000 -0.00003 -0.00003 2.01684 A14 1.96685 0.00001 0.00000 0.00003 0.00003 1.96688 A15 1.91151 0.00002 0.00000 0.00027 0.00027 1.91178 A16 1.78118 0.00003 0.00000 -0.00010 -0.00010 1.78107 A17 1.92542 -0.00001 0.00000 -0.00004 -0.00004 1.92538 A18 1.95932 -0.00001 0.00000 0.00004 0.00004 1.95936 A19 1.93596 -0.00001 0.00000 -0.00004 -0.00004 1.93592 A20 1.97113 -0.00001 0.00000 -0.00001 -0.00001 1.97112 A21 1.88991 0.00001 0.00000 0.00014 0.00014 1.89005 A22 1.80945 -0.00002 0.00000 -0.00015 -0.00015 1.80930 A23 1.95521 -0.00001 0.00000 -0.00011 -0.00011 1.95510 A24 1.92414 0.00000 0.00000 -0.00009 -0.00009 1.92405 A25 1.97131 0.00003 0.00000 0.00020 0.00020 1.97150 A26 1.92125 0.00001 0.00000 0.00022 0.00022 1.92147 A27 1.88240 -0.00001 0.00000 -0.00006 -0.00006 1.88234 A28 1.79997 -0.00003 0.00000 -0.00022 -0.00022 1.79975 A29 1.80055 0.00001 0.00000 0.00009 0.00009 1.80064 A30 1.81375 0.00002 0.00000 0.00014 0.00014 1.81389 A31 2.00680 0.00002 0.00000 0.00015 0.00015 2.00695 A32 2.00278 -0.00002 0.00000 -0.00027 -0.00027 2.00252 A33 2.00111 0.00000 0.00000 0.00011 0.00011 2.00122 D1 -0.10205 0.00000 0.00000 -0.00087 -0.00087 -0.10292 D2 -2.47509 0.00002 0.00000 -0.00087 -0.00087 -2.47596 D3 2.02420 -0.00001 0.00000 -0.00082 -0.00082 2.02338 D4 -0.34885 0.00002 0.00000 -0.00082 -0.00082 -0.34967 D5 -2.21157 -0.00001 0.00000 -0.00080 -0.00080 -2.21236 D6 1.69858 0.00002 0.00000 -0.00080 -0.00080 1.69778 D7 -0.32470 0.00002 0.00000 0.00024 0.00024 -0.32446 D8 -2.45559 0.00000 0.00000 0.00016 0.00016 -2.45544 D9 1.73124 0.00001 0.00000 0.00037 0.00037 1.73160 D10 -2.38057 0.00001 0.00000 0.00025 0.00025 -2.38032 D11 1.77172 0.00000 0.00000 0.00017 0.00017 1.77189 D12 -0.32463 0.00001 0.00000 0.00038 0.00038 -0.32425 D13 1.69812 0.00001 0.00000 0.00026 0.00026 1.69838 D14 -0.43278 0.00000 0.00000 0.00018 0.00018 -0.43259 D15 -2.52913 0.00001 0.00000 0.00040 0.00040 -2.52874 D16 0.49253 0.00001 0.00000 0.00126 0.00126 0.49378 D17 2.62730 -0.00001 0.00000 0.00111 0.00111 2.62842 D18 -1.59908 0.00000 0.00000 0.00139 0.00139 -1.59769 D19 2.86499 0.00006 0.00000 0.00169 0.00169 2.86668 D20 -1.28342 0.00003 0.00000 0.00154 0.00154 -1.28188 D21 0.77338 0.00005 0.00000 0.00182 0.00182 0.77520 D22 -3.04803 -0.00001 0.00000 -0.00252 -0.00252 -3.05055 D23 -0.95373 0.00000 0.00000 -0.00241 -0.00241 -0.95614 D24 1.13991 0.00002 0.00000 -0.00219 -0.00219 1.13772 D25 0.91300 -0.00002 0.00000 -0.00268 -0.00268 0.91032 D26 3.00729 -0.00001 0.00000 -0.00257 -0.00257 3.00473 D27 -1.18225 0.00000 0.00000 -0.00235 -0.00235 -1.18460 D28 -0.67240 -0.00001 0.00000 -0.00107 -0.00107 -0.67347 D29 1.38593 -0.00001 0.00000 -0.00119 -0.00119 1.38474 D30 -2.78773 -0.00001 0.00000 -0.00101 -0.00101 -2.78874 D31 -2.69992 0.00000 0.00000 -0.00092 -0.00092 -2.70084 D32 -0.64159 0.00000 0.00000 -0.00104 -0.00104 -0.64263 D33 1.46793 0.00000 0.00000 -0.00086 -0.00086 1.46707 D34 1.36715 -0.00001 0.00000 -0.00131 -0.00131 1.36584 D35 -2.85771 -0.00001 0.00000 -0.00143 -0.00143 -2.85913 D36 -0.74818 -0.00001 0.00000 -0.00125 -0.00125 -0.74943 D37 0.60934 0.00001 0.00000 0.00056 0.00056 0.60990 D38 2.72948 0.00000 0.00000 0.00043 0.00043 2.72992 D39 -1.44860 0.00001 0.00000 0.00064 0.00064 -1.44795 D40 -1.44144 0.00000 0.00000 0.00068 0.00068 -1.44076 D41 0.67870 0.00000 0.00000 0.00056 0.00056 0.67926 D42 2.78380 0.00001 0.00000 0.00077 0.00077 2.78457 D43 2.71648 0.00000 0.00000 0.00053 0.00053 2.71701 D44 -1.44657 0.00000 0.00000 0.00041 0.00041 -1.44616 D45 0.65854 0.00001 0.00000 0.00062 0.00062 0.65916 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005196 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-3.286608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036738 -1.196959 -0.152865 2 8 0 -0.729655 0.039999 -0.324305 3 6 0 0.063646 1.182564 0.102190 4 6 0 1.495197 0.730095 -0.142630 5 6 0 1.440253 -0.751017 0.275993 6 1 0 -0.478466 -1.805855 0.591721 7 1 0 0.015471 -1.705473 -1.119307 8 1 0 -0.268913 2.033404 -0.492738 9 1 0 -0.144588 1.372138 1.161261 10 1 0 1.748476 0.827407 -1.203278 11 1 0 2.217560 1.309990 0.437093 12 1 0 2.222314 -1.355005 -0.190302 13 1 0 1.550451 -0.839301 1.361192 14 5 0 -2.304454 0.008493 0.163047 15 1 0 -2.718948 1.087807 -0.180464 16 1 0 -2.760844 -0.928882 -0.442854 17 1 0 -2.235393 -0.150133 1.364124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465201 0.000000 3 C 2.393304 1.454882 0.000000 4 C 2.416763 2.336495 1.521185 0.000000 5 C 1.533831 2.386329 2.379914 1.540116 0.000000 6 H 1.091145 2.075903 3.076389 3.296310 2.212205 7 H 1.092268 2.057648 3.136102 3.012554 2.210849 8 H 3.262542 2.052880 1.090167 2.221098 3.356367 9 H 2.891378 2.079377 1.095870 2.191175 2.793423 10 H 2.851574 2.744766 2.160795 1.094803 2.185101 11 H 3.374734 3.298285 2.183516 1.092779 2.208600 12 H 2.191603 3.267738 3.344346 2.208758 1.092634 13 H 2.170625 2.968661 2.807777 2.174290 1.094346 14 B 2.652187 1.648786 2.643868 3.879625 3.822623 15 H 3.579766 2.252971 2.798518 4.229469 4.570403 16 H 2.825318 2.253555 3.568336 4.577797 4.265864 17 H 2.925693 2.270284 2.941792 4.118545 3.880138 6 7 8 9 10 6 H 0.000000 7 H 1.783722 0.000000 8 H 3.994981 3.801666 0.000000 9 H 3.245842 3.833837 1.785621 0.000000 10 H 3.887847 3.070153 2.455434 3.077575 0.000000 11 H 4.123222 4.045318 2.751448 2.471442 1.773061 12 H 2.847637 2.419924 4.216514 3.855678 2.452256 13 H 2.375461 3.042908 3.872928 2.793491 3.064904 14 B 2.609569 3.156606 2.945121 2.742440 4.354733 15 H 3.740229 4.020061 2.644682 2.916917 4.590407 16 H 2.654934 2.961183 3.871349 3.835711 4.898649 17 H 2.534722 3.694983 3.476034 2.594211 4.839251 11 12 13 14 15 11 H 0.000000 12 H 2.737854 0.000000 13 H 2.432786 1.767621 0.000000 14 B 4.713555 4.740844 4.124875 0.000000 15 H 4.979946 5.512123 4.931350 1.206119 0.000000 16 H 5.529138 5.007716 4.674384 1.205853 2.034119 17 H 4.777043 4.872280 3.848061 1.213473 2.037664 16 17 16 H 0.000000 17 H 2.036595 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4041876 3.0248552 2.2848545 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6179952252 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000103 -0.000132 0.000133 Rot= 1.000000 0.000066 0.000010 -0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109411865 A.U. after 8 cycles NFock= 8 Conv=0.62D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014559 0.000008850 -0.000006905 2 8 -0.000012760 -0.000041461 -0.000013975 3 6 0.000004227 -0.000006109 -0.000017148 4 6 -0.000020491 0.000034003 0.000032035 5 6 0.000032387 0.000004074 -0.000011207 6 1 -0.000004294 0.000003820 0.000009753 7 1 -0.000010786 0.000003586 0.000002989 8 1 -0.000012364 -0.000002506 0.000014761 9 1 0.000012439 -0.000004662 0.000007298 10 1 -0.000005768 -0.000015190 -0.000001464 11 1 0.000009589 -0.000001615 -0.000005379 12 1 0.000001205 0.000000266 0.000002055 13 1 0.000003860 0.000005106 -0.000000416 14 5 -0.000020660 -0.000006276 -0.000018953 15 1 0.000008842 0.000007443 0.000004320 16 1 0.000001826 -0.000001542 0.000004919 17 1 -0.000001810 0.000012214 -0.000002683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041461 RMS 0.000013310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040003 RMS 0.000009135 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.15D-07 DEPred=-3.29D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.40D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00260 0.00465 0.00526 0.01563 0.02531 Eigenvalues --- 0.03166 0.04696 0.04919 0.05090 0.05366 Eigenvalues --- 0.05702 0.06049 0.06189 0.06623 0.06977 Eigenvalues --- 0.08151 0.08419 0.08786 0.08911 0.09223 Eigenvalues --- 0.09550 0.11382 0.15427 0.16000 0.16034 Eigenvalues --- 0.16315 0.20321 0.20709 0.20822 0.23760 Eigenvalues --- 0.24217 0.24239 0.27358 0.27520 0.30103 Eigenvalues --- 0.34157 0.34260 0.34338 0.34498 0.34512 Eigenvalues --- 0.34561 0.34676 0.34754 0.34838 0.36930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.39799758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35426 -0.35426 Iteration 1 RMS(Cart)= 0.00102214 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76883 0.00000 0.00007 -0.00003 0.00004 2.76887 R2 2.89852 0.00002 0.00005 0.00015 0.00019 2.89871 R3 2.06196 0.00001 -0.00001 0.00003 0.00002 2.06199 R4 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R5 2.74933 0.00001 -0.00004 0.00001 -0.00003 2.74930 R6 3.11575 0.00001 0.00005 0.00004 0.00008 3.11584 R7 2.87462 -0.00001 -0.00018 -0.00005 -0.00023 2.87439 R8 2.06012 -0.00001 0.00000 -0.00003 -0.00003 2.06009 R9 2.07089 0.00000 -0.00001 0.00002 0.00001 2.07090 R10 2.91040 -0.00001 0.00007 -0.00001 0.00006 2.91045 R11 2.06888 0.00000 -0.00001 -0.00001 -0.00002 2.06886 R12 2.06505 0.00000 -0.00001 0.00001 0.00001 2.06506 R13 2.06478 0.00000 -0.00001 0.00000 -0.00001 2.06477 R14 2.06802 0.00000 0.00002 0.00000 0.00002 2.06803 R15 2.27924 0.00000 0.00002 0.00002 0.00004 2.27927 R16 2.27873 0.00000 -0.00002 -0.00002 -0.00004 2.27870 R17 2.29313 0.00000 -0.00008 -0.00002 -0.00009 2.29304 A1 1.83993 0.00001 -0.00008 0.00007 -0.00001 1.83992 A2 1.87966 0.00000 0.00002 -0.00006 -0.00004 1.87962 A3 1.85388 -0.00001 0.00005 -0.00017 -0.00012 1.85377 A4 1.98613 0.00000 0.00004 0.00006 0.00011 1.98624 A5 1.98293 0.00001 -0.00001 0.00004 0.00003 1.98296 A6 1.91218 0.00000 -0.00003 0.00002 0.00000 1.91218 A7 1.92142 -0.00002 -0.00002 -0.00019 -0.00021 1.92121 A8 2.03630 0.00004 0.00019 0.00035 0.00055 2.03685 A9 2.03662 -0.00002 -0.00012 -0.00011 -0.00023 2.03639 A10 1.80531 0.00001 -0.00008 -0.00003 -0.00011 1.80520 A11 1.86149 -0.00001 0.00000 -0.00002 -0.00002 1.86147 A12 1.89183 0.00000 -0.00003 0.00008 0.00004 1.89187 A13 2.01684 0.00000 -0.00001 0.00013 0.00012 2.01696 A14 1.96688 -0.00001 0.00001 -0.00012 -0.00011 1.96677 A15 1.91178 0.00000 0.00010 -0.00003 0.00007 1.91185 A16 1.78107 0.00000 -0.00004 -0.00003 -0.00007 1.78101 A17 1.92538 0.00000 -0.00002 -0.00004 -0.00006 1.92532 A18 1.95936 0.00001 0.00001 0.00023 0.00024 1.95960 A19 1.93592 -0.00001 -0.00001 -0.00021 -0.00022 1.93570 A20 1.97112 0.00000 0.00000 0.00001 0.00001 1.97113 A21 1.89005 0.00000 0.00005 0.00003 0.00008 1.89013 A22 1.80930 -0.00001 -0.00005 0.00001 -0.00004 1.80925 A23 1.95510 0.00000 -0.00004 0.00003 -0.00001 1.95509 A24 1.92405 0.00000 -0.00003 0.00002 -0.00001 1.92403 A25 1.97150 0.00001 0.00007 0.00007 0.00014 1.97164 A26 1.92147 0.00000 0.00008 -0.00011 -0.00003 1.92144 A27 1.88234 0.00000 -0.00002 -0.00002 -0.00004 1.88230 A28 1.79975 -0.00002 -0.00008 -0.00018 -0.00026 1.79948 A29 1.80064 0.00001 0.00003 0.00009 0.00012 1.80076 A30 1.81389 0.00000 0.00005 0.00002 0.00007 1.81395 A31 2.00695 0.00001 0.00005 0.00010 0.00016 2.00710 A32 2.00252 -0.00001 -0.00009 -0.00013 -0.00022 2.00229 A33 2.00122 0.00000 0.00004 0.00008 0.00012 2.00134 D1 -0.10292 0.00000 -0.00031 -0.00105 -0.00136 -0.10427 D2 -2.47596 0.00000 -0.00031 -0.00104 -0.00135 -2.47731 D3 2.02338 0.00000 -0.00029 -0.00096 -0.00125 2.02212 D4 -0.34967 0.00000 -0.00029 -0.00095 -0.00124 -0.35091 D5 -2.21236 -0.00001 -0.00028 -0.00105 -0.00133 -2.21370 D6 1.69778 0.00000 -0.00028 -0.00104 -0.00132 1.69645 D7 -0.32446 0.00001 0.00008 0.00079 0.00087 -0.32359 D8 -2.45544 0.00000 0.00006 0.00069 0.00074 -2.45469 D9 1.73160 0.00000 0.00013 0.00068 0.00081 1.73241 D10 -2.38032 0.00001 0.00009 0.00078 0.00086 -2.37946 D11 1.77189 0.00000 0.00006 0.00067 0.00073 1.77262 D12 -0.32425 0.00000 0.00013 0.00066 0.00080 -0.32346 D13 1.69838 0.00000 0.00009 0.00065 0.00074 1.69913 D14 -0.43259 0.00000 0.00007 0.00055 0.00061 -0.43198 D15 -2.52874 0.00000 0.00014 0.00054 0.00068 -2.52806 D16 0.49378 0.00000 0.00045 0.00090 0.00134 0.49513 D17 2.62842 0.00000 0.00039 0.00102 0.00142 2.62983 D18 -1.59769 0.00000 0.00049 0.00101 0.00151 -1.59619 D19 2.86668 0.00002 0.00060 0.00111 0.00171 2.86839 D20 -1.28188 0.00003 0.00055 0.00124 0.00178 -1.28009 D21 0.77520 0.00002 0.00064 0.00123 0.00187 0.77707 D22 -3.05055 -0.00001 -0.00089 0.00115 0.00026 -3.05029 D23 -0.95614 0.00000 -0.00085 0.00123 0.00037 -0.95576 D24 1.13772 0.00001 -0.00078 0.00136 0.00059 1.13831 D25 0.91032 0.00000 -0.00095 0.00118 0.00023 0.91055 D26 3.00473 0.00000 -0.00091 0.00126 0.00035 3.00507 D27 -1.18460 0.00001 -0.00083 0.00139 0.00056 -1.18404 D28 -0.67347 0.00000 -0.00038 -0.00038 -0.00076 -0.67424 D29 1.38474 -0.00001 -0.00042 -0.00066 -0.00108 1.38366 D30 -2.78874 0.00000 -0.00036 -0.00049 -0.00085 -2.78959 D31 -2.70084 0.00000 -0.00033 -0.00041 -0.00073 -2.70158 D32 -0.64263 -0.00001 -0.00037 -0.00068 -0.00105 -0.64368 D33 1.46707 0.00000 -0.00031 -0.00051 -0.00082 1.46625 D34 1.36584 0.00000 -0.00046 -0.00037 -0.00083 1.36501 D35 -2.85913 0.00000 -0.00051 -0.00064 -0.00114 -2.86028 D36 -0.74943 0.00000 -0.00044 -0.00047 -0.00092 -0.75035 D37 0.60990 -0.00001 0.00020 -0.00029 -0.00009 0.60981 D38 2.72992 -0.00001 0.00015 -0.00021 -0.00006 2.72986 D39 -1.44795 -0.00001 0.00023 -0.00026 -0.00003 -1.44799 D40 -1.44076 0.00000 0.00024 -0.00013 0.00011 -1.44065 D41 0.67926 0.00000 0.00020 -0.00005 0.00014 0.67940 D42 2.78457 0.00000 0.00027 -0.00011 0.00016 2.78474 D43 2.71701 0.00000 0.00019 -0.00003 0.00016 2.71717 D44 -1.44616 0.00001 0.00014 0.00005 0.00019 -1.44597 D45 0.65916 0.00001 0.00022 -0.00001 0.00021 0.65937 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.317945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036942 -1.197181 -0.152167 2 8 0 -0.729529 0.039699 -0.324017 3 6 0 0.063582 1.182149 0.103085 4 6 0 1.494999 0.730259 -0.142824 5 6 0 1.440787 -0.750947 0.275671 6 1 0 -0.477966 -1.805598 0.593030 7 1 0 0.015096 -1.706224 -1.118312 8 1 0 -0.269599 2.033382 -0.490903 9 1 0 -0.144066 1.370677 1.162463 10 1 0 1.747303 0.827524 -1.203699 11 1 0 2.217784 1.310251 0.436282 12 1 0 2.222605 -1.354779 -0.191225 13 1 0 1.551825 -0.839295 1.360788 14 5 0 -2.304753 0.008821 0.162149 15 1 0 -2.718394 1.088222 -0.182187 16 1 0 -2.761037 -0.928682 -0.443597 17 1 0 -2.236735 -0.149007 1.363341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465224 0.000000 3 C 2.393130 1.454865 0.000000 4 C 2.416825 2.336285 1.521062 0.000000 5 C 1.533933 2.386424 2.379777 1.540146 0.000000 6 H 1.091155 2.075905 3.075703 3.296156 2.212379 7 H 1.092263 2.057575 3.136377 3.012995 2.210959 8 H 3.262705 2.052842 1.090151 2.221056 3.356418 9 H 2.890486 2.079397 1.095875 2.190991 2.792749 10 H 2.851400 2.743940 2.160639 1.094795 2.184962 11 H 3.374842 3.298334 2.183579 1.092782 2.208633 12 H 2.191685 3.267613 3.344249 2.208877 1.092632 13 H 2.170710 2.969136 2.807653 2.174299 1.094355 14 B 2.652691 1.648830 2.643709 3.879638 3.823507 15 H 3.579922 2.252799 2.798141 4.228755 4.570664 16 H 2.825900 2.253683 3.568325 4.577815 4.266646 17 H 2.926609 2.270343 2.941374 4.119160 3.881949 6 7 8 9 10 6 H 0.000000 7 H 1.783726 0.000000 8 H 3.994508 3.802544 0.000000 9 H 3.244143 3.833352 1.785653 0.000000 10 H 3.887594 3.070457 2.455619 3.077502 0.000000 11 H 4.123124 4.045703 2.751301 2.471704 1.773109 12 H 2.848047 2.419938 4.216695 3.855089 2.452236 13 H 2.375551 3.042867 3.872805 2.792732 3.064815 14 B 2.610541 3.156368 2.944007 2.742964 4.353731 15 H 3.740946 4.019605 2.642959 2.918053 4.588453 16 H 2.656312 2.960866 3.870831 3.836016 4.897668 17 H 2.535930 3.695169 3.474287 2.594043 4.838995 11 12 13 14 15 11 H 0.000000 12 H 2.737914 0.000000 13 H 2.432851 1.767601 0.000000 14 B 4.714043 4.741439 4.126648 0.000000 15 H 4.979724 5.511969 4.932632 1.206140 0.000000 16 H 5.529527 5.008187 4.675957 1.205834 2.034221 17 H 4.778244 4.874041 3.850934 1.213424 2.037495 16 17 16 H 0.000000 17 H 2.036617 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4054183 3.0244693 2.2846059 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6168046882 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000081 -0.000110 0.000150 Rot= 1.000000 -0.000008 0.000016 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109412044 A.U. after 8 cycles NFock= 8 Conv=0.42D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004265 0.000022601 -0.000010722 2 8 0.000009142 -0.000018544 -0.000005037 3 6 -0.000022811 0.000005279 -0.000009591 4 6 0.000032746 -0.000020456 0.000010019 5 6 -0.000010376 -0.000005146 0.000006023 6 1 0.000008735 -0.000001316 0.000015336 7 1 -0.000008223 -0.000002702 0.000007773 8 1 -0.000013969 0.000002056 0.000012077 9 1 0.000000684 0.000007965 0.000007333 10 1 0.000002188 0.000004671 -0.000006083 11 1 -0.000000776 0.000001367 -0.000003952 12 1 0.000002287 0.000008567 -0.000005557 13 1 0.000002731 0.000002150 -0.000005132 14 5 -0.000003838 0.000009739 -0.000023359 15 1 -0.000002374 -0.000006304 -0.000003508 16 1 0.000003963 -0.000004658 0.000000036 17 1 0.000004156 -0.000005268 0.000014344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032746 RMS 0.000010517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032397 RMS 0.000005930 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-07 DEPred=-1.32D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.40D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00236 0.00262 0.00572 0.01531 0.02545 Eigenvalues --- 0.03167 0.04694 0.04922 0.05118 0.05368 Eigenvalues --- 0.05696 0.06045 0.06237 0.06721 0.06979 Eigenvalues --- 0.08398 0.08428 0.08833 0.08960 0.09164 Eigenvalues --- 0.09861 0.11474 0.15917 0.16032 0.16128 Eigenvalues --- 0.17025 0.20430 0.20766 0.20854 0.23951 Eigenvalues --- 0.24234 0.24250 0.27362 0.28207 0.31856 Eigenvalues --- 0.34174 0.34292 0.34409 0.34504 0.34513 Eigenvalues --- 0.34567 0.34668 0.34793 0.35123 0.37617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.24857466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54765 -0.54459 -0.00307 Iteration 1 RMS(Cart)= 0.00114326 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76887 -0.00001 0.00002 -0.00003 0.00000 2.76887 R2 2.89871 -0.00001 0.00011 -0.00001 0.00010 2.89881 R3 2.06199 0.00001 0.00001 0.00002 0.00003 2.06202 R4 2.06408 0.00000 -0.00001 -0.00001 -0.00002 2.06406 R5 2.74930 0.00001 -0.00002 -0.00003 -0.00004 2.74925 R6 3.11584 -0.00001 0.00005 -0.00002 0.00002 3.11586 R7 2.87439 0.00003 -0.00013 0.00006 -0.00007 2.87432 R8 2.06009 0.00000 -0.00002 0.00000 -0.00002 2.06007 R9 2.07090 0.00001 0.00000 0.00003 0.00003 2.07094 R10 2.91045 -0.00001 0.00003 0.00003 0.00006 2.91052 R11 2.06886 0.00001 -0.00001 0.00002 0.00001 2.06887 R12 2.06506 0.00000 0.00000 -0.00001 -0.00001 2.06505 R13 2.06477 0.00000 0.00000 -0.00001 -0.00001 2.06477 R14 2.06803 -0.00001 0.00001 -0.00001 0.00000 2.06803 R15 2.27927 0.00000 0.00002 -0.00001 0.00002 2.27929 R16 2.27870 0.00000 -0.00002 0.00000 -0.00002 2.27867 R17 2.29304 0.00001 -0.00005 0.00005 0.00000 2.29304 A1 1.83992 0.00001 0.00000 0.00002 0.00002 1.83994 A2 1.87962 0.00000 -0.00002 0.00009 0.00008 1.87970 A3 1.85377 -0.00001 -0.00006 0.00001 -0.00006 1.85371 A4 1.98624 -0.00001 0.00006 -0.00012 -0.00006 1.98618 A5 1.98296 0.00000 0.00002 0.00004 0.00006 1.98302 A6 1.91218 0.00000 0.00000 -0.00003 -0.00003 1.91215 A7 1.92121 0.00000 -0.00012 -0.00003 -0.00015 1.92106 A8 2.03685 0.00000 0.00030 0.00005 0.00036 2.03721 A9 2.03639 0.00000 -0.00013 0.00001 -0.00012 2.03627 A10 1.80520 -0.00001 -0.00006 -0.00011 -0.00017 1.80503 A11 1.86147 0.00000 -0.00001 0.00000 -0.00001 1.86146 A12 1.89187 0.00000 0.00002 0.00003 0.00006 1.89193 A13 2.01696 0.00001 0.00007 0.00011 0.00018 2.01713 A14 1.96677 0.00000 -0.00006 0.00002 -0.00004 1.96673 A15 1.91185 -0.00001 0.00004 -0.00006 -0.00002 1.91183 A16 1.78101 0.00000 -0.00004 0.00002 -0.00002 1.78099 A17 1.92532 0.00000 -0.00003 -0.00004 -0.00007 1.92525 A18 1.95960 0.00000 0.00013 0.00000 0.00013 1.95973 A19 1.93570 0.00000 -0.00012 0.00005 -0.00007 1.93563 A20 1.97113 0.00000 0.00000 0.00000 0.00000 1.97112 A21 1.89013 0.00000 0.00005 -0.00002 0.00002 1.89015 A22 1.80925 0.00000 -0.00002 0.00009 0.00006 1.80931 A23 1.95509 0.00000 0.00000 -0.00001 -0.00002 1.95507 A24 1.92403 0.00000 -0.00001 -0.00002 -0.00003 1.92400 A25 1.97164 -0.00001 0.00007 -0.00007 0.00001 1.97165 A26 1.92144 0.00000 -0.00002 0.00002 0.00001 1.92144 A27 1.88230 0.00000 -0.00002 0.00000 -0.00002 1.88228 A28 1.79948 0.00000 -0.00014 0.00003 -0.00011 1.79937 A29 1.80076 -0.00001 0.00007 -0.00008 -0.00001 1.80075 A30 1.81395 0.00000 0.00004 -0.00001 0.00002 1.81397 A31 2.00710 0.00000 0.00009 0.00001 0.00009 2.00719 A32 2.00229 0.00000 -0.00012 0.00004 -0.00008 2.00221 A33 2.00134 0.00000 0.00007 0.00000 0.00007 2.00141 D1 -0.10427 -0.00001 -0.00075 -0.00099 -0.00174 -0.10601 D2 -2.47731 -0.00001 -0.00074 -0.00102 -0.00176 -2.47907 D3 2.02212 -0.00001 -0.00069 -0.00107 -0.00176 2.02036 D4 -0.35091 -0.00001 -0.00068 -0.00110 -0.00178 -0.35270 D5 -2.21370 -0.00001 -0.00073 -0.00105 -0.00179 -2.21548 D6 1.69645 -0.00001 -0.00073 -0.00108 -0.00181 1.69464 D7 -0.32359 0.00000 0.00048 0.00083 0.00131 -0.32228 D8 -2.45469 0.00000 0.00041 0.00087 0.00127 -2.45342 D9 1.73241 0.00000 0.00044 0.00089 0.00133 1.73375 D10 -2.37946 0.00000 0.00047 0.00076 0.00124 -2.37822 D11 1.77262 0.00000 0.00040 0.00080 0.00120 1.77383 D12 -0.32346 0.00000 0.00044 0.00083 0.00126 -0.32219 D13 1.69913 0.00000 0.00041 0.00087 0.00128 1.70041 D14 -0.43198 0.00000 0.00034 0.00091 0.00125 -0.43073 D15 -2.52806 0.00000 0.00037 0.00094 0.00131 -2.52675 D16 0.49513 0.00000 0.00074 0.00073 0.00146 0.49659 D17 2.62983 0.00001 0.00078 0.00080 0.00158 2.63141 D18 -1.59619 0.00000 0.00083 0.00074 0.00157 -1.59462 D19 2.86839 0.00000 0.00094 0.00078 0.00172 2.87010 D20 -1.28009 0.00001 0.00098 0.00085 0.00183 -1.27826 D21 0.77707 0.00000 0.00103 0.00079 0.00183 0.77890 D22 -3.05029 0.00000 0.00013 0.00022 0.00036 -3.04994 D23 -0.95576 0.00000 0.00020 0.00021 0.00041 -0.95536 D24 1.13831 0.00000 0.00032 0.00017 0.00049 1.13879 D25 0.91055 0.00000 0.00012 0.00020 0.00032 0.91087 D26 3.00507 0.00000 0.00018 0.00019 0.00037 3.00545 D27 -1.18404 0.00000 0.00030 0.00015 0.00045 -1.18359 D28 -0.67424 0.00000 -0.00042 -0.00015 -0.00057 -0.67481 D29 1.38366 0.00000 -0.00059 -0.00010 -0.00069 1.38297 D30 -2.78959 0.00000 -0.00047 -0.00016 -0.00063 -2.79022 D31 -2.70158 0.00000 -0.00040 -0.00014 -0.00054 -2.70212 D32 -0.64368 0.00000 -0.00058 -0.00008 -0.00066 -0.64434 D33 1.46625 0.00000 -0.00045 -0.00014 -0.00059 1.46566 D34 1.36501 0.00000 -0.00046 -0.00017 -0.00063 1.36438 D35 -2.86028 0.00000 -0.00063 -0.00011 -0.00075 -2.86102 D36 -0.75035 0.00000 -0.00051 -0.00017 -0.00068 -0.75103 D37 0.60981 0.00000 -0.00005 -0.00041 -0.00046 0.60936 D38 2.72986 0.00000 -0.00003 -0.00041 -0.00044 2.72942 D39 -1.44799 0.00000 -0.00002 -0.00044 -0.00046 -1.44845 D40 -1.44065 0.00000 0.00006 -0.00040 -0.00034 -1.44099 D41 0.67940 0.00000 0.00008 -0.00040 -0.00032 0.67908 D42 2.78474 0.00000 0.00009 -0.00043 -0.00034 2.78440 D43 2.71717 0.00000 0.00009 -0.00040 -0.00032 2.71686 D44 -1.44597 0.00000 0.00011 -0.00040 -0.00030 -1.44626 D45 0.65937 0.00000 0.00012 -0.00043 -0.00032 0.65905 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-7.427904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037019 -1.197339 -0.151247 2 8 0 -0.729368 0.039506 -0.323699 3 6 0 0.063535 1.181845 0.104007 4 6 0 1.494876 0.730413 -0.142960 5 6 0 1.441304 -0.750954 0.275173 6 1 0 -0.477389 -1.805031 0.594911 7 1 0 0.014312 -1.707254 -1.116900 8 1 0 -0.270259 2.033469 -0.489057 9 1 0 -0.143610 1.369412 1.163671 10 1 0 1.746354 0.827952 -1.204014 11 1 0 2.217991 1.310392 0.435736 12 1 0 2.222693 -1.354553 -0.192731 13 1 0 1.553535 -0.839609 1.360141 14 5 0 -2.305036 0.009132 0.161104 15 1 0 -2.718061 1.088491 -0.184133 16 1 0 -2.760929 -0.928590 -0.444571 17 1 0 -2.238122 -0.148013 1.362446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465221 0.000000 3 C 2.392984 1.454842 0.000000 4 C 2.416949 2.336083 1.521027 0.000000 5 C 1.533985 2.386481 2.379760 1.540180 0.000000 6 H 1.091173 2.075970 3.074900 3.295870 2.212395 7 H 1.092253 2.057523 3.136866 3.013777 2.211037 8 H 3.262921 2.052807 1.090141 2.221135 3.356562 9 H 2.889610 2.079431 1.095892 2.190946 2.792371 10 H 2.851656 2.743320 2.160564 1.094801 2.184946 11 H 3.374892 3.298305 2.183632 1.092776 2.208658 12 H 2.191713 3.267295 3.344148 2.208908 1.092627 13 H 2.170734 2.969816 2.807891 2.174333 1.094355 14 B 2.652990 1.648843 2.643604 3.879695 3.824370 15 H 3.580024 2.252721 2.798038 4.228328 4.571087 16 H 2.826089 2.253677 3.568258 4.577678 4.267124 17 H 2.927221 2.270371 2.941057 4.119849 3.883797 6 7 8 9 10 6 H 0.000000 7 H 1.783712 0.000000 8 H 3.993992 3.803706 0.000000 9 H 3.242219 3.832991 1.785644 0.000000 10 H 3.887642 3.071617 2.455843 3.077511 0.000000 11 H 4.122653 4.046365 2.751267 2.471949 1.773124 12 H 2.848465 2.419800 4.216789 3.854763 2.452125 13 H 2.375346 3.042655 3.873027 2.792611 3.064772 14 B 2.611449 3.155733 2.942952 2.743585 4.352904 15 H 3.741656 4.018969 2.641533 2.919467 4.586834 16 H 2.657673 2.959781 3.870299 3.836354 4.896712 17 H 2.536730 3.694841 3.472667 2.594045 4.838933 11 12 13 14 15 11 H 0.000000 12 H 2.738050 0.000000 13 H 2.432803 1.767583 0.000000 14 B 4.714495 4.741852 4.128755 0.000000 15 H 4.979768 5.511768 4.934460 1.206149 0.000000 16 H 5.529703 5.008128 4.677553 1.205821 2.034277 17 H 4.779402 4.875775 3.854216 1.213422 2.037446 16 17 16 H 0.000000 17 H 2.036649 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4066065 3.0241307 2.2843039 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6148600637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000083 -0.000066 0.000161 Rot= 1.000000 -0.000008 0.000018 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109412157 A.U. after 8 cycles NFock= 8 Conv=0.36D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022720 0.000022180 -0.000013254 2 8 0.000014741 0.000002304 -0.000000251 3 6 -0.000024069 -0.000004644 0.000001905 4 6 0.000047105 -0.000034342 -0.000005800 5 6 -0.000020473 0.000001242 0.000014932 6 1 0.000007789 0.000001525 0.000014477 7 1 -0.000011963 -0.000002754 0.000007740 8 1 -0.000008693 0.000000806 0.000003629 9 1 -0.000001791 0.000011560 0.000003077 10 1 0.000002956 0.000010422 -0.000000665 11 1 -0.000002420 0.000003704 0.000000407 12 1 0.000005428 0.000011627 -0.000007527 13 1 0.000005885 0.000003148 -0.000006955 14 5 0.000011429 0.000005494 -0.000016789 15 1 -0.000007133 -0.000012770 -0.000007078 16 1 -0.000000467 -0.000007279 -0.000001126 17 1 0.000004397 -0.000012222 0.000013276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047105 RMS 0.000012806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036662 RMS 0.000008570 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-07 DEPred=-7.43D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 7.51D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00096 0.00259 0.00640 0.01527 0.02580 Eigenvalues --- 0.03163 0.04721 0.04922 0.05120 0.05362 Eigenvalues --- 0.05691 0.06059 0.06317 0.06812 0.06986 Eigenvalues --- 0.08416 0.08606 0.08802 0.08974 0.09090 Eigenvalues --- 0.10113 0.11404 0.16028 0.16031 0.16122 Eigenvalues --- 0.19333 0.20511 0.20761 0.22131 0.23957 Eigenvalues --- 0.24235 0.24433 0.27389 0.28162 0.31668 Eigenvalues --- 0.34154 0.34294 0.34367 0.34504 0.34515 Eigenvalues --- 0.34557 0.34681 0.34796 0.35672 0.38109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.56759567D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.58101 -1.80688 0.07760 0.14827 Iteration 1 RMS(Cart)= 0.00214105 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76887 -0.00003 -0.00005 -0.00009 -0.00014 2.76873 R2 2.89881 0.00000 0.00009 0.00012 0.00021 2.89902 R3 2.06202 0.00001 0.00005 0.00001 0.00006 2.06208 R4 2.06406 0.00000 -0.00003 -0.00001 -0.00004 2.06401 R5 2.74925 0.00000 -0.00004 -0.00005 -0.00010 2.74916 R6 3.11586 -0.00001 0.00000 -0.00003 -0.00003 3.11584 R7 2.87432 0.00004 0.00002 -0.00004 -0.00002 2.87431 R8 2.06007 0.00000 -0.00002 0.00000 -0.00003 2.06004 R9 2.07094 0.00001 0.00005 0.00000 0.00006 2.07099 R10 2.91052 -0.00001 0.00006 0.00001 0.00007 2.91059 R11 2.06887 0.00000 0.00003 -0.00003 0.00000 2.06887 R12 2.06505 0.00000 -0.00002 0.00001 -0.00001 2.06504 R13 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R14 2.06803 -0.00001 -0.00001 -0.00001 -0.00002 2.06801 R15 2.27929 -0.00001 0.00001 -0.00001 0.00000 2.27929 R16 2.27867 0.00001 -0.00002 0.00002 0.00000 2.27867 R17 2.29304 0.00001 0.00005 -0.00003 0.00002 2.29306 A1 1.83994 0.00001 0.00007 0.00000 0.00006 1.84000 A2 1.87970 0.00000 0.00012 -0.00003 0.00009 1.87979 A3 1.85371 -0.00001 -0.00009 -0.00006 -0.00014 1.85357 A4 1.98618 -0.00001 -0.00014 -0.00005 -0.00019 1.98599 A5 1.98302 0.00000 0.00009 0.00016 0.00025 1.98326 A6 1.91215 0.00000 -0.00004 -0.00003 -0.00007 1.91208 A7 1.92106 0.00000 -0.00018 -0.00006 -0.00024 1.92082 A8 2.03721 -0.00003 0.00036 -0.00010 0.00026 2.03747 A9 2.03627 0.00002 -0.00009 0.00012 0.00003 2.03630 A10 1.80503 0.00000 -0.00021 -0.00003 -0.00024 1.80479 A11 1.86146 0.00000 -0.00001 -0.00006 -0.00007 1.86139 A12 1.89193 0.00000 0.00009 0.00006 0.00015 1.89208 A13 2.01713 0.00001 0.00026 -0.00004 0.00022 2.01735 A14 1.96673 0.00000 -0.00004 0.00003 0.00000 1.96673 A15 1.91183 -0.00001 -0.00009 0.00003 -0.00006 1.91176 A16 1.78099 -0.00001 0.00000 -0.00001 -0.00001 1.78098 A17 1.92525 0.00000 -0.00009 -0.00004 -0.00013 1.92513 A18 1.95973 0.00000 0.00014 -0.00001 0.00013 1.95986 A19 1.93563 0.00001 -0.00006 0.00006 0.00000 1.93563 A20 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97111 A21 1.89015 0.00000 0.00000 0.00002 0.00001 1.89017 A22 1.80931 0.00001 0.00013 0.00011 0.00024 1.80955 A23 1.95507 0.00000 -0.00001 0.00001 0.00000 1.95506 A24 1.92400 0.00000 -0.00003 0.00004 0.00001 1.92401 A25 1.97165 -0.00001 -0.00005 -0.00010 -0.00015 1.97150 A26 1.92144 0.00000 -0.00002 -0.00001 -0.00002 1.92142 A27 1.88228 0.00000 -0.00002 -0.00004 -0.00006 1.88222 A28 1.79937 0.00001 -0.00008 0.00003 -0.00005 1.79932 A29 1.80075 0.00000 -0.00006 0.00002 -0.00004 1.80072 A30 1.81397 -0.00001 0.00000 0.00002 0.00002 1.81399 A31 2.00719 -0.00001 0.00009 -0.00004 0.00005 2.00725 A32 2.00221 0.00001 -0.00004 0.00003 -0.00001 2.00220 A33 2.00141 0.00000 0.00006 -0.00005 0.00001 2.00142 D1 -0.10601 0.00000 -0.00231 -0.00113 -0.00344 -0.10945 D2 -2.47907 -0.00001 -0.00235 -0.00115 -0.00350 -2.48257 D3 2.02036 -0.00001 -0.00238 -0.00121 -0.00358 2.01678 D4 -0.35270 -0.00002 -0.00242 -0.00123 -0.00364 -0.35634 D5 -2.21548 -0.00001 -0.00240 -0.00128 -0.00369 -2.21917 D6 1.69464 -0.00002 -0.00245 -0.00130 -0.00375 1.69089 D7 -0.32228 0.00000 0.00184 0.00097 0.00281 -0.31947 D8 -2.45342 0.00001 0.00182 0.00101 0.00284 -2.45058 D9 1.73375 0.00000 0.00187 0.00104 0.00291 1.73666 D10 -2.37822 0.00000 0.00173 0.00103 0.00276 -2.37546 D11 1.77383 0.00000 0.00171 0.00108 0.00279 1.77662 D12 -0.32219 0.00000 0.00176 0.00110 0.00286 -0.31933 D13 1.70041 0.00000 0.00182 0.00098 0.00280 1.70321 D14 -0.43073 0.00000 0.00181 0.00102 0.00283 -0.42790 D15 -2.52675 0.00000 0.00186 0.00105 0.00291 -2.52384 D16 0.49659 0.00000 0.00183 0.00084 0.00266 0.49925 D17 2.63141 0.00001 0.00201 0.00075 0.00275 2.63416 D18 -1.59462 0.00001 0.00194 0.00079 0.00272 -1.59189 D19 2.87010 -0.00001 0.00208 0.00075 0.00283 2.87294 D20 -1.27826 -0.00001 0.00226 0.00066 0.00292 -1.27534 D21 0.77890 -0.00001 0.00219 0.00070 0.00289 0.78179 D22 -3.04994 0.00001 0.00088 -0.00007 0.00080 -3.04913 D23 -0.95536 0.00000 0.00092 -0.00009 0.00083 -0.95453 D24 1.13879 -0.00001 0.00096 -0.00013 0.00083 1.13962 D25 0.91087 0.00001 0.00085 -0.00001 0.00085 0.91172 D26 3.00545 0.00000 0.00089 -0.00002 0.00087 3.00632 D27 -1.18359 0.00000 0.00094 -0.00006 0.00088 -1.18271 D28 -0.67481 0.00000 -0.00058 -0.00017 -0.00075 -0.67556 D29 1.38297 0.00000 -0.00068 -0.00013 -0.00080 1.38216 D30 -2.79022 0.00000 -0.00065 -0.00014 -0.00079 -2.79101 D31 -2.70212 0.00000 -0.00055 -0.00006 -0.00061 -2.70273 D32 -0.64434 0.00000 -0.00065 -0.00002 -0.00067 -0.64501 D33 1.46566 0.00000 -0.00062 -0.00003 -0.00065 1.46501 D34 1.36438 0.00000 -0.00061 -0.00010 -0.00071 1.36367 D35 -2.86102 0.00000 -0.00071 -0.00006 -0.00077 -2.86179 D36 -0.75103 0.00000 -0.00068 -0.00007 -0.00075 -0.75178 D37 0.60936 0.00000 -0.00078 -0.00050 -0.00129 0.60807 D38 2.72942 0.00000 -0.00074 -0.00048 -0.00122 2.72820 D39 -1.44845 0.00000 -0.00081 -0.00060 -0.00141 -1.44986 D40 -1.44099 0.00000 -0.00066 -0.00048 -0.00114 -1.44213 D41 0.67908 0.00000 -0.00062 -0.00045 -0.00107 0.67801 D42 2.78440 0.00000 -0.00069 -0.00058 -0.00126 2.78313 D43 2.71686 0.00000 -0.00061 -0.00053 -0.00114 2.71571 D44 -1.44626 0.00000 -0.00057 -0.00050 -0.00108 -1.44734 D45 0.65905 -0.00001 -0.00064 -0.00063 -0.00127 0.65779 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007245 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-8.387890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036933 -1.197484 -0.149451 2 8 0 -0.729068 0.039337 -0.323160 3 6 0 0.063543 1.181412 0.105615 4 6 0 1.494804 0.730695 -0.143066 5 6 0 1.442186 -0.751021 0.274094 6 1 0 -0.476549 -1.803510 0.598745 7 1 0 0.012270 -1.709245 -1.114052 8 1 0 -0.271165 2.033678 -0.485985 9 1 0 -0.142838 1.367480 1.165724 10 1 0 1.745062 0.829063 -1.204332 11 1 0 2.218375 1.310489 0.435238 12 1 0 2.222640 -1.354109 -0.196010 13 1 0 1.556951 -0.840462 1.358724 14 5 0 -2.305493 0.009534 0.159158 15 1 0 -2.717832 1.088614 -0.187767 16 1 0 -2.760447 -0.928741 -0.446363 17 1 0 -2.240526 -0.146461 1.360767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465148 0.000000 3 C 2.392679 1.454791 0.000000 4 C 2.417292 2.335812 1.521019 0.000000 5 C 1.534098 2.386571 2.379777 1.540218 0.000000 6 H 1.091205 2.075996 3.073213 3.295256 2.212392 7 H 1.092229 2.057336 3.137853 3.015631 2.211290 8 H 3.263217 2.052701 1.090127 2.221262 3.356761 9 H 2.888086 2.079520 1.095922 2.190958 2.792015 10 H 2.852608 2.742526 2.160467 1.094801 2.184981 11 H 3.374978 3.298244 2.183715 1.092772 2.208678 12 H 2.191807 3.266564 3.343883 2.208836 1.092622 13 H 2.170832 2.971307 2.808652 2.174344 1.094346 14 B 2.653129 1.648829 2.643577 3.879906 3.825801 15 H 3.580006 2.252664 2.798345 4.228050 4.572015 16 H 2.825901 2.253632 3.568241 4.577432 4.267642 17 H 2.927836 2.270383 2.940644 4.121118 3.886993 6 7 8 9 10 6 H 0.000000 7 H 1.783677 0.000000 8 H 3.992848 3.805822 0.000000 9 H 3.238519 3.832450 1.785617 0.000000 10 H 3.888070 3.074692 2.456073 3.077535 0.000000 11 H 4.121449 4.047961 2.751266 2.472283 1.773128 12 H 2.849425 2.419641 4.216664 3.854459 2.451742 13 H 2.374901 3.042276 3.873712 2.793124 3.064630 14 B 2.612547 3.153933 2.941404 2.744862 4.351751 15 H 3.742503 4.017397 2.639746 2.922379 4.584561 16 H 2.659636 2.956849 3.869628 3.837099 4.895305 17 H 2.537342 3.693523 3.470141 2.594292 4.839039 11 12 13 14 15 11 H 0.000000 12 H 2.738353 0.000000 13 H 2.432467 1.767533 0.000000 14 B 4.715303 4.742327 4.132787 0.000000 15 H 4.980312 5.511373 4.938293 1.206148 0.000000 16 H 5.529922 5.007472 4.680391 1.205819 2.034307 17 H 4.781329 4.878711 3.860372 1.213433 2.037447 16 17 16 H 0.000000 17 H 2.036663 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4089156 3.0235290 2.2837264 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6115387026 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.74D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000155 -0.000054 0.000279 Rot= 1.000000 -0.000021 0.000035 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109412329 A.U. after 8 cycles NFock= 8 Conv=0.74D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035218 0.000006963 -0.000008241 2 8 0.000018027 0.000047026 0.000005745 3 6 -0.000021791 -0.000005240 0.000010819 4 6 0.000032801 -0.000033389 -0.000023674 5 6 -0.000014714 0.000000603 0.000017269 6 1 0.000009985 0.000000250 0.000011389 7 1 -0.000006851 -0.000006500 0.000008352 8 1 -0.000000719 0.000001193 -0.000006171 9 1 -0.000004376 0.000009015 -0.000002762 10 1 0.000003058 0.000012054 0.000003803 11 1 -0.000005383 0.000003634 0.000004642 12 1 0.000005898 0.000009176 -0.000006400 13 1 0.000004126 -0.000001070 -0.000006262 14 5 0.000023472 -0.000006359 -0.000005189 15 1 -0.000010045 -0.000014337 -0.000008505 16 1 -0.000002228 -0.000007714 -0.000001894 17 1 0.000003960 -0.000015306 0.000007079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047026 RMS 0.000014117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051355 RMS 0.000010304 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-07 DEPred=-8.39D-08 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00048 0.00259 0.00655 0.01537 0.02595 Eigenvalues --- 0.03153 0.04736 0.04921 0.05132 0.05357 Eigenvalues --- 0.05694 0.06064 0.06332 0.06786 0.06958 Eigenvalues --- 0.08415 0.08566 0.08798 0.08983 0.09069 Eigenvalues --- 0.10218 0.11312 0.16019 0.16040 0.16104 Eigenvalues --- 0.20027 0.20615 0.20857 0.23676 0.23808 Eigenvalues --- 0.24233 0.24730 0.27855 0.28176 0.29919 Eigenvalues --- 0.34143 0.34313 0.34344 0.34503 0.34513 Eigenvalues --- 0.34552 0.34668 0.34800 0.35230 0.36721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.10947149D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.09423 -3.09665 0.26360 0.85132 -0.11249 Iteration 1 RMS(Cart)= 0.00317619 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76873 -0.00002 -0.00029 0.00007 -0.00023 2.76850 R2 2.89902 0.00000 0.00022 0.00008 0.00030 2.89932 R3 2.06208 0.00000 0.00008 0.00001 0.00009 2.06217 R4 2.06401 0.00000 -0.00006 -0.00001 -0.00008 2.06394 R5 2.74916 -0.00001 -0.00015 -0.00006 -0.00021 2.74895 R6 3.11584 -0.00002 -0.00013 -0.00006 -0.00019 3.11565 R7 2.87431 0.00003 0.00015 -0.00006 0.00009 2.87440 R8 2.06004 0.00000 -0.00001 0.00000 -0.00001 2.06003 R9 2.07099 0.00000 0.00007 -0.00002 0.00006 2.07105 R10 2.91059 0.00000 0.00007 0.00005 0.00012 2.91071 R11 2.06887 0.00000 0.00000 -0.00003 -0.00003 2.06884 R12 2.06504 0.00000 -0.00001 0.00001 0.00000 2.06504 R13 2.06476 0.00000 -0.00001 0.00001 0.00000 2.06476 R14 2.06801 -0.00001 -0.00004 0.00000 -0.00005 2.06797 R15 2.27929 -0.00001 -0.00004 0.00001 -0.00003 2.27926 R16 2.27867 0.00001 0.00003 0.00001 0.00004 2.27871 R17 2.29306 0.00001 0.00009 -0.00005 0.00004 2.29309 A1 1.84000 0.00000 0.00009 0.00004 0.00013 1.84013 A2 1.87979 0.00000 0.00015 0.00003 0.00018 1.87997 A3 1.85357 0.00000 -0.00014 0.00002 -0.00011 1.85346 A4 1.98599 0.00000 -0.00040 -0.00005 -0.00044 1.98555 A5 1.98326 0.00000 0.00043 -0.00001 0.00042 1.98369 A6 1.91208 0.00000 -0.00012 -0.00003 -0.00015 1.91193 A7 1.92082 0.00001 -0.00020 -0.00003 -0.00024 1.92058 A8 2.03747 -0.00005 -0.00015 -0.00019 -0.00034 2.03713 A9 2.03630 0.00004 0.00032 0.00015 0.00047 2.03678 A10 1.80479 -0.00001 -0.00029 -0.00007 -0.00036 1.80442 A11 1.86139 0.00000 -0.00012 0.00003 -0.00009 1.86130 A12 1.89208 0.00000 0.00022 0.00002 0.00025 1.89233 A13 2.01735 0.00001 0.00018 -0.00005 0.00013 2.01748 A14 1.96673 0.00000 0.00011 0.00000 0.00011 1.96684 A15 1.91176 0.00000 -0.00012 0.00007 -0.00005 1.91171 A16 1.78098 -0.00001 0.00004 0.00014 0.00017 1.78116 A17 1.92513 0.00000 -0.00016 -0.00001 -0.00017 1.92496 A18 1.95986 0.00000 -0.00002 0.00002 0.00000 1.95986 A19 1.93563 0.00001 0.00023 -0.00009 0.00014 1.93577 A20 1.97111 0.00000 -0.00004 -0.00008 -0.00012 1.97099 A21 1.89017 0.00000 -0.00004 0.00003 -0.00002 1.89015 A22 1.80955 0.00000 0.00045 -0.00002 0.00043 1.80998 A23 1.95506 0.00000 0.00001 0.00002 0.00003 1.95509 A24 1.92401 0.00000 0.00004 -0.00007 -0.00002 1.92399 A25 1.97150 -0.00001 -0.00039 0.00007 -0.00032 1.97118 A26 1.92142 0.00000 -0.00001 0.00003 0.00003 1.92145 A27 1.88222 0.00000 -0.00008 -0.00004 -0.00012 1.88209 A28 1.79932 0.00002 0.00018 -0.00003 0.00015 1.79947 A29 1.80072 0.00000 -0.00014 0.00003 -0.00011 1.80061 A30 1.81399 -0.00001 -0.00001 0.00000 -0.00001 1.81398 A31 2.00725 -0.00001 -0.00008 0.00001 -0.00007 2.00717 A32 2.00220 0.00001 0.00019 0.00000 0.00019 2.00239 A33 2.00142 -0.00001 -0.00012 -0.00001 -0.00013 2.00129 D1 -0.10945 0.00000 -0.00457 -0.00077 -0.00533 -0.11479 D2 -2.48257 -0.00002 -0.00468 -0.00076 -0.00544 -2.48802 D3 2.01678 0.00000 -0.00491 -0.00078 -0.00569 2.01109 D4 -0.35634 -0.00002 -0.00502 -0.00078 -0.00580 -0.36214 D5 -2.21917 0.00000 -0.00504 -0.00079 -0.00583 -2.22500 D6 1.69089 -0.00002 -0.00515 -0.00079 -0.00594 1.68495 D7 -0.31947 0.00000 0.00395 0.00072 0.00467 -0.31481 D8 -2.45058 0.00000 0.00413 0.00064 0.00477 -2.44581 D9 1.73666 0.00000 0.00420 0.00072 0.00492 1.74158 D10 -2.37546 -0.00001 0.00393 0.00068 0.00461 -2.37085 D11 1.77662 0.00000 0.00411 0.00060 0.00471 1.78132 D12 -0.31933 0.00000 0.00419 0.00067 0.00486 -0.31447 D13 1.70321 0.00000 0.00406 0.00077 0.00483 1.70804 D14 -0.42790 0.00001 0.00425 0.00069 0.00493 -0.42297 D15 -2.52384 0.00000 0.00432 0.00077 0.00508 -2.51876 D16 0.49925 0.00000 0.00326 0.00050 0.00376 0.50301 D17 2.63416 0.00001 0.00327 0.00042 0.00369 2.63785 D18 -1.59189 0.00001 0.00317 0.00053 0.00371 -1.58819 D19 2.87294 -0.00002 0.00314 0.00034 0.00347 2.87641 D20 -1.27534 -0.00002 0.00315 0.00025 0.00340 -1.27194 D21 0.78179 -0.00002 0.00305 0.00037 0.00342 0.78521 D22 -3.04913 0.00001 0.00085 0.00027 0.00112 -3.04801 D23 -0.95453 0.00000 0.00077 0.00028 0.00106 -0.95348 D24 1.13962 -0.00001 0.00057 0.00029 0.00086 1.14048 D25 0.91172 0.00001 0.00098 0.00037 0.00135 0.91307 D26 3.00632 0.00000 0.00091 0.00038 0.00129 3.00761 D27 -1.18271 -0.00001 0.00070 0.00039 0.00109 -1.18162 D28 -0.67556 0.00000 -0.00054 -0.00007 -0.00061 -0.67617 D29 1.38216 0.00001 -0.00032 -0.00011 -0.00043 1.38173 D30 -2.79101 0.00000 -0.00051 -0.00007 -0.00057 -2.79158 D31 -2.70273 0.00000 -0.00030 -0.00003 -0.00033 -2.70306 D32 -0.64501 0.00000 -0.00008 -0.00007 -0.00015 -0.64516 D33 1.46501 0.00000 -0.00027 -0.00003 -0.00029 1.46472 D34 1.36367 0.00000 -0.00039 -0.00008 -0.00048 1.36320 D35 -2.86179 0.00000 -0.00018 -0.00012 -0.00030 -2.86209 D36 -0.75178 0.00000 -0.00036 -0.00008 -0.00044 -0.75221 D37 0.60807 0.00000 -0.00211 -0.00040 -0.00251 0.60556 D38 2.72820 0.00000 -0.00203 -0.00034 -0.00237 2.72583 D39 -1.44986 0.00000 -0.00240 -0.00032 -0.00273 -1.45259 D40 -1.44213 0.00000 -0.00205 -0.00042 -0.00247 -1.44460 D41 0.67801 0.00000 -0.00197 -0.00037 -0.00233 0.67567 D42 2.78313 0.00000 -0.00234 -0.00035 -0.00269 2.78044 D43 2.71571 0.00000 -0.00214 -0.00033 -0.00246 2.71325 D44 -1.44734 0.00000 -0.00205 -0.00027 -0.00233 -1.44967 D45 0.65779 -0.00001 -0.00243 -0.00026 -0.00268 0.65510 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011551 0.001800 NO RMS Displacement 0.003176 0.001200 NO Predicted change in Energy=-2.767342D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036475 -1.197452 -0.146674 2 8 0 -0.728622 0.039491 -0.322470 3 6 0 0.063658 1.181116 0.107740 4 6 0 1.494825 0.731102 -0.143039 5 6 0 1.443340 -0.751226 0.272321 6 1 0 -0.475583 -1.800636 0.604857 7 1 0 0.008595 -1.712328 -1.109484 8 1 0 -0.271953 2.034198 -0.482159 9 1 0 -0.141892 1.365405 1.168352 10 1 0 1.743802 0.831072 -1.204439 11 1 0 2.218845 1.310372 0.435225 12 1 0 2.222195 -1.353542 -0.201415 13 1 0 1.562136 -0.842199 1.356365 14 5 0 -2.306013 0.009841 0.156345 15 1 0 -2.718039 1.088311 -0.192778 16 1 0 -2.759258 -0.929312 -0.449140 17 1 0 -2.243666 -0.144944 1.358269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465028 0.000000 3 C 2.392291 1.454681 0.000000 4 C 2.417875 2.335431 1.521067 0.000000 5 C 1.534256 2.386718 2.380033 1.540282 0.000000 6 H 1.091253 2.076061 3.070627 3.294170 2.212263 7 H 1.092189 2.057121 3.139536 3.018815 2.211695 8 H 3.263624 2.052535 1.090121 2.221389 3.357090 9 H 2.886061 2.079627 1.095952 2.191103 2.792124 10 H 2.854600 2.741779 2.160378 1.094784 2.185123 11 H 3.374986 3.297999 2.183755 1.092771 2.208650 12 H 2.191969 3.265350 3.343554 2.208668 1.092623 13 H 2.170938 2.973791 2.810392 2.174400 1.094322 14 B 2.652665 1.648729 2.643783 3.880235 3.827574 15 H 3.579692 2.252693 2.799422 4.228274 4.573542 16 H 2.824803 2.253466 3.568316 4.576888 4.267792 17 H 2.927742 2.270300 2.940408 4.122827 3.891128 6 7 8 9 10 6 H 0.000000 7 H 1.783590 0.000000 8 H 3.991117 3.809028 0.000000 9 H 3.233062 3.831921 1.785606 0.000000 10 H 3.889101 3.080396 2.456109 3.077579 0.000000 11 H 4.119113 4.050685 2.751289 2.472566 1.773102 12 H 2.850960 2.419368 4.216204 3.854587 2.451011 13 H 2.373956 3.041550 3.875269 2.795098 3.064401 14 B 2.613324 3.150492 2.939917 2.746840 4.350535 15 H 3.743107 4.014781 2.638519 2.926771 4.582320 16 H 2.661820 2.951302 3.869130 3.838308 4.893566 17 H 2.536743 3.690417 3.467490 2.595125 4.839420 11 12 13 14 15 11 H 0.000000 12 H 2.738935 0.000000 13 H 2.431733 1.767435 0.000000 14 B 4.716301 4.742517 4.138671 0.000000 15 H 4.981619 5.510774 4.944352 1.206131 0.000000 16 H 5.529901 5.005618 4.684217 1.205840 2.034262 17 H 4.783719 4.882340 3.869147 1.213453 2.037571 16 17 16 H 0.000000 17 H 2.036614 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4119509 3.0228553 2.2829004 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6069757406 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.73D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000205 0.000078 0.000369 Rot= 1.000000 -0.000035 0.000050 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109412549 A.U. after 9 cycles NFock= 9 Conv=0.33D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018336 -0.000025017 0.000003202 2 8 -0.000000023 0.000052838 -0.000000170 3 6 0.000000343 -0.000017624 0.000009428 4 6 0.000003331 0.000000676 -0.000016156 5 6 0.000001768 0.000007695 0.000010978 6 1 0.000002341 0.000005023 0.000002305 7 1 -0.000003697 -0.000000328 0.000002746 8 1 0.000005178 -0.000001210 -0.000009492 9 1 -0.000003206 0.000001957 -0.000004081 10 1 0.000000329 0.000003589 0.000001817 11 1 -0.000002163 0.000002835 0.000002362 12 1 0.000000925 0.000006421 -0.000002114 13 1 0.000002674 -0.000001725 -0.000000297 14 5 0.000018311 -0.000020353 0.000002414 15 1 -0.000006696 -0.000005122 -0.000002486 16 1 -0.000000813 -0.000003577 -0.000000200 17 1 -0.000000268 -0.000006080 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052838 RMS 0.000010665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035665 RMS 0.000006609 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.20D-07 DEPred=-2.77D-09 R= 7.96D+01 Trust test= 7.96D+01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00262 0.00593 0.01558 0.02553 Eigenvalues --- 0.03135 0.04746 0.04921 0.05125 0.05360 Eigenvalues --- 0.05706 0.06068 0.06260 0.06703 0.06979 Eigenvalues --- 0.08305 0.08423 0.08824 0.09006 0.09081 Eigenvalues --- 0.09854 0.11273 0.15939 0.16044 0.16081 Eigenvalues --- 0.17811 0.20662 0.20702 0.21065 0.23822 Eigenvalues --- 0.24220 0.24241 0.27462 0.28242 0.30132 Eigenvalues --- 0.34167 0.34310 0.34358 0.34508 0.34514 Eigenvalues --- 0.34537 0.34665 0.34786 0.34814 0.37103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.64467966D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.76553 -1.16791 -0.38185 1.20275 -0.41852 Iteration 1 RMS(Cart)= 0.00119430 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76850 0.00000 -0.00010 0.00005 -0.00005 2.76846 R2 2.89932 0.00001 0.00015 0.00002 0.00017 2.89949 R3 2.06217 0.00000 0.00003 -0.00001 0.00002 2.06219 R4 2.06394 0.00000 -0.00003 -0.00001 -0.00003 2.06390 R5 2.74895 -0.00001 -0.00010 -0.00002 -0.00011 2.74883 R6 3.11565 -0.00001 -0.00012 -0.00002 -0.00014 3.11551 R7 2.87440 0.00000 0.00003 -0.00002 0.00001 2.87441 R8 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R9 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 R10 2.91071 0.00000 0.00004 0.00002 0.00006 2.91077 R11 2.06884 0.00000 -0.00004 0.00002 -0.00002 2.06882 R12 2.06504 0.00000 0.00001 -0.00001 0.00001 2.06504 R13 2.06476 0.00000 0.00001 -0.00002 -0.00001 2.06475 R14 2.06797 0.00000 -0.00002 0.00001 -0.00001 2.06795 R15 2.27926 0.00000 -0.00002 0.00002 0.00000 2.27925 R16 2.27871 0.00000 0.00004 -0.00002 0.00002 2.27873 R17 2.29309 0.00000 -0.00002 0.00002 0.00000 2.29310 A1 1.84013 -0.00001 0.00005 -0.00003 0.00003 1.84015 A2 1.87997 0.00000 0.00003 -0.00001 0.00002 1.87999 A3 1.85346 0.00000 -0.00003 -0.00004 -0.00007 1.85339 A4 1.98555 0.00000 -0.00017 0.00001 -0.00016 1.98539 A5 1.98369 0.00000 0.00019 0.00002 0.00022 1.98390 A6 1.91193 0.00000 -0.00006 0.00003 -0.00003 1.91190 A7 1.92058 0.00000 -0.00006 -0.00003 -0.00009 1.92049 A8 2.03713 -0.00004 -0.00042 -0.00007 -0.00049 2.03664 A9 2.03678 0.00003 0.00035 0.00004 0.00038 2.03716 A10 1.80442 0.00000 -0.00009 0.00000 -0.00009 1.80433 A11 1.86130 0.00000 -0.00004 0.00000 -0.00004 1.86126 A12 1.89233 0.00000 0.00010 0.00000 0.00010 1.89243 A13 2.01748 0.00000 -0.00007 -0.00003 -0.00010 2.01738 A14 1.96684 0.00000 0.00007 0.00003 0.00010 1.96694 A15 1.91171 0.00000 0.00003 0.00000 0.00003 1.91175 A16 1.78116 0.00000 0.00012 -0.00004 0.00009 1.78124 A17 1.92496 0.00000 -0.00005 0.00000 -0.00004 1.92492 A18 1.95986 0.00000 -0.00006 0.00003 -0.00003 1.95983 A19 1.93577 0.00000 0.00007 -0.00001 0.00006 1.93582 A20 1.97099 0.00000 -0.00008 0.00001 -0.00007 1.97092 A21 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A22 1.80998 0.00000 0.00017 0.00002 0.00019 1.81017 A23 1.95509 0.00000 0.00004 -0.00004 0.00000 1.95509 A24 1.92399 0.00000 0.00000 -0.00001 -0.00001 1.92398 A25 1.97118 0.00000 -0.00014 -0.00004 -0.00018 1.97100 A26 1.92145 0.00000 0.00001 0.00005 0.00006 1.92151 A27 1.88209 0.00000 -0.00007 0.00001 -0.00006 1.88204 A28 1.79947 0.00001 0.00011 0.00002 0.00013 1.79960 A29 1.80061 0.00000 -0.00001 -0.00005 -0.00006 1.80055 A30 1.81398 0.00000 -0.00001 0.00002 0.00001 1.81399 A31 2.00717 0.00000 -0.00008 0.00001 -0.00007 2.00710 A32 2.00239 0.00000 0.00012 -0.00003 0.00009 2.00248 A33 2.00129 0.00000 -0.00010 0.00002 -0.00009 2.00121 D1 -0.11479 0.00000 -0.00190 -0.00019 -0.00209 -0.11688 D2 -2.48802 -0.00001 -0.00194 -0.00014 -0.00208 -2.49009 D3 2.01109 0.00000 -0.00206 -0.00020 -0.00226 2.00883 D4 -0.36214 -0.00001 -0.00209 -0.00015 -0.00224 -0.36438 D5 -2.22500 0.00000 -0.00214 -0.00019 -0.00232 -2.22733 D6 1.68495 -0.00001 -0.00217 -0.00013 -0.00230 1.68265 D7 -0.31481 0.00000 0.00178 0.00011 0.00190 -0.31291 D8 -2.44581 0.00000 0.00182 0.00017 0.00199 -2.44382 D9 1.74158 0.00000 0.00189 0.00019 0.00207 1.74365 D10 -2.37085 0.00000 0.00181 0.00014 0.00195 -2.36891 D11 1.78132 0.00000 0.00185 0.00020 0.00204 1.78337 D12 -0.31447 0.00000 0.00191 0.00021 0.00212 -0.31235 D13 1.70804 0.00000 0.00188 0.00006 0.00194 1.70998 D14 -0.42297 0.00000 0.00192 0.00012 0.00204 -0.42093 D15 -2.51876 0.00000 0.00198 0.00014 0.00212 -2.51664 D16 0.50301 0.00000 0.00122 0.00020 0.00142 0.50444 D17 2.63785 0.00000 0.00107 0.00017 0.00124 2.63909 D18 -1.58819 0.00000 0.00114 0.00017 0.00131 -1.58688 D19 2.87641 -0.00002 0.00089 0.00010 0.00098 2.87739 D20 -1.27194 -0.00002 0.00073 0.00007 0.00080 -1.27114 D21 0.78521 -0.00001 0.00080 0.00006 0.00087 0.78608 D22 -3.04801 0.00000 0.00037 -0.00031 0.00005 -3.04795 D23 -0.95348 0.00000 0.00031 -0.00031 0.00000 -0.95347 D24 1.14048 0.00000 0.00019 -0.00030 -0.00011 1.14037 D25 0.91307 0.00000 0.00054 -0.00022 0.00031 0.91339 D26 3.00761 0.00000 0.00049 -0.00022 0.00027 3.00787 D27 -1.18162 0.00000 0.00036 -0.00021 0.00015 -1.18147 D28 -0.67617 0.00000 -0.00004 -0.00011 -0.00015 -0.67631 D29 1.38173 0.00000 0.00009 -0.00014 -0.00006 1.38168 D30 -2.79158 0.00000 0.00001 -0.00012 -0.00011 -2.79168 D31 -2.70306 0.00000 0.00011 -0.00010 0.00001 -2.70304 D32 -0.64516 0.00000 0.00023 -0.00013 0.00010 -0.64505 D33 1.46472 0.00000 0.00016 -0.00011 0.00005 1.46477 D34 1.36320 0.00000 0.00007 -0.00010 -0.00003 1.36316 D35 -2.86209 0.00000 0.00019 -0.00013 0.00006 -2.86203 D36 -0.75221 0.00000 0.00012 -0.00011 0.00001 -0.75221 D37 0.60556 0.00000 -0.00108 0.00000 -0.00109 0.60447 D38 2.72583 0.00000 -0.00100 -0.00006 -0.00106 2.72477 D39 -1.45259 0.00000 -0.00118 -0.00003 -0.00121 -1.45380 D40 -1.44460 0.00000 -0.00112 0.00002 -0.00111 -1.44570 D41 0.67567 0.00000 -0.00104 -0.00004 -0.00108 0.67459 D42 2.78044 0.00000 -0.00122 -0.00001 -0.00123 2.77921 D43 2.71325 0.00000 -0.00111 0.00002 -0.00110 2.71215 D44 -1.44967 0.00000 -0.00103 -0.00004 -0.00108 -1.45074 D45 0.65510 0.00000 -0.00121 -0.00001 -0.00122 0.65388 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004650 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.285317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036170 -1.197351 -0.145563 2 8 0 -0.728458 0.039720 -0.322299 3 6 0 0.063768 1.181116 0.108412 4 6 0 1.494885 0.731271 -0.142999 5 6 0 1.443706 -0.751291 0.271669 6 1 0 -0.475438 -1.799253 0.607318 7 1 0 0.006967 -1.713507 -1.107627 8 1 0 -0.271957 2.034455 -0.481052 9 1 0 -0.141587 1.364902 1.169153 10 1 0 1.743527 0.831845 -1.204409 11 1 0 2.219031 1.310292 0.435363 12 1 0 2.221887 -1.353330 -0.203515 13 1 0 1.564085 -0.842926 1.355476 14 5 0 -2.306130 0.009788 0.155318 15 1 0 -2.718276 1.088085 -0.194193 16 1 0 -2.758672 -0.929528 -0.450461 17 1 0 -2.244664 -0.145018 1.357287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465004 0.000000 3 C 2.392148 1.454620 0.000000 4 C 2.418148 2.335304 1.521073 0.000000 5 C 1.534344 2.386796 2.380143 1.540311 0.000000 6 H 1.091265 2.076060 3.069568 3.293736 2.212238 7 H 1.092171 2.057035 3.140195 3.020157 2.211909 8 H 3.263750 2.052453 1.090122 2.221328 3.357152 9 H 2.885345 2.079652 1.095956 2.191180 2.792293 10 H 2.855496 2.741585 2.160343 1.094774 2.185182 11 H 3.375001 3.297893 2.183745 1.092774 2.208631 12 H 2.192042 3.264848 3.343381 2.208565 1.092619 13 H 2.171004 2.974852 2.811203 2.174468 1.094314 14 B 2.652184 1.648655 2.643979 3.880366 3.828061 15 H 3.579463 2.252744 2.799998 4.228553 4.574104 16 H 2.824152 2.253361 3.568378 4.576629 4.267695 17 H 2.927144 2.270247 2.940609 4.123466 3.892327 6 7 8 9 10 6 H 0.000000 7 H 1.783565 0.000000 8 H 3.990397 3.810199 0.000000 9 H 3.230942 3.831762 1.785630 0.000000 10 H 3.889580 3.082828 2.455950 3.077596 0.000000 11 H 4.118131 4.051840 2.751227 2.472640 1.773095 12 H 2.851641 2.419302 4.215848 3.854739 2.450635 13 H 2.373595 3.041284 3.875978 2.796164 3.064322 14 B 2.613114 3.148840 2.939746 2.747625 4.350213 15 H 3.742921 4.013755 2.638632 2.928253 4.581908 16 H 2.662419 2.948771 3.869093 3.838840 4.892920 17 H 2.535568 3.688605 3.467156 2.595802 4.839651 11 12 13 14 15 11 H 0.000000 12 H 2.739171 0.000000 13 H 2.431442 1.767390 0.000000 14 B 4.716653 4.742340 4.140780 0.000000 15 H 4.982240 5.510518 4.946604 1.206129 0.000000 16 H 5.529829 5.004654 4.685631 1.205851 2.034224 17 H 4.784606 4.883258 3.872163 1.213455 2.037632 16 17 16 H 0.000000 17 H 2.036569 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4129959 3.0226861 2.2826318 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6058863789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.73D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFine.chk" B after Tr= 0.000072 0.000095 0.000116 Rot= 1.000000 -0.000007 0.000021 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.109412596 A.U. after 8 cycles NFock= 8 Conv=0.52D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005132 -0.000018279 0.000005205 2 8 -0.000005994 0.000024129 -0.000003095 3 6 0.000000826 -0.000003872 -0.000002106 4 6 -0.000005057 0.000003435 0.000000502 5 6 0.000002309 0.000000234 0.000001155 6 1 0.000001673 0.000002354 0.000000481 7 1 0.000001631 0.000000416 0.000001409 8 1 -0.000001086 0.000000334 -0.000002210 9 1 -0.000000760 0.000000274 -0.000001241 10 1 -0.000001680 -0.000000036 -0.000000510 11 1 -0.000001543 0.000002055 -0.000001487 12 1 0.000001222 0.000001216 -0.000000019 13 1 0.000000545 0.000001762 -0.000000141 14 5 0.000004597 -0.000009846 -0.000000525 15 1 -0.000002149 -0.000001901 0.000001304 16 1 0.000000819 -0.000002488 0.000000837 17 1 -0.000000483 0.000000215 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024129 RMS 0.000004963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013591 RMS 0.000002174 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.72D-08 DEPred=-2.29D-08 R= 2.07D+00 Trust test= 2.07D+00 RLast= 9.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00268 0.00515 0.01514 0.02447 Eigenvalues --- 0.03132 0.04714 0.04922 0.05126 0.05363 Eigenvalues --- 0.05711 0.05841 0.06091 0.06696 0.07008 Eigenvalues --- 0.08044 0.08420 0.08788 0.08984 0.09114 Eigenvalues --- 0.09203 0.11300 0.13318 0.16012 0.16059 Eigenvalues --- 0.16127 0.20588 0.20693 0.21023 0.23848 Eigenvalues --- 0.24222 0.24238 0.27329 0.28163 0.30538 Eigenvalues --- 0.34159 0.34299 0.34379 0.34503 0.34522 Eigenvalues --- 0.34544 0.34693 0.34798 0.34977 0.37132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.77620386D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.29454 -0.32843 -0.20679 0.50105 -0.26036 Iteration 1 RMS(Cart)= 0.00006338 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76846 0.00001 0.00003 0.00003 0.00006 2.76851 R2 2.89949 0.00000 0.00001 -0.00001 0.00001 2.89950 R3 2.06219 0.00000 0.00000 0.00000 -0.00001 2.06218 R4 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R5 2.74883 0.00000 -0.00001 0.00000 -0.00002 2.74881 R6 3.11551 0.00000 -0.00002 0.00000 -0.00002 3.11548 R7 2.87441 0.00000 -0.00001 0.00000 -0.00001 2.87440 R8 2.06003 0.00000 0.00000 0.00000 0.00000 2.06004 R9 2.07106 0.00000 0.00000 0.00000 0.00000 2.07105 R10 2.91077 0.00000 0.00001 0.00000 0.00001 2.91078 R11 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R12 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R13 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R14 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R15 2.27925 0.00000 0.00001 0.00000 0.00000 2.27926 R16 2.27873 0.00000 0.00000 0.00000 0.00000 2.27873 R17 2.29310 0.00000 -0.00001 0.00001 0.00000 2.29310 A1 1.84015 0.00000 -0.00001 0.00000 0.00000 1.84015 A2 1.87999 0.00000 0.00000 -0.00002 -0.00002 1.87997 A3 1.85339 0.00000 0.00000 -0.00001 -0.00001 1.85338 A4 1.98539 0.00000 0.00000 0.00000 0.00000 1.98539 A5 1.98390 0.00000 0.00001 0.00001 0.00001 1.98391 A6 1.91190 0.00000 0.00000 0.00001 0.00002 1.91191 A7 1.92049 0.00000 0.00000 -0.00001 -0.00001 1.92048 A8 2.03664 -0.00001 -0.00010 -0.00002 -0.00013 2.03651 A9 2.03716 0.00001 0.00006 0.00000 0.00006 2.03722 A10 1.80433 0.00000 0.00000 0.00000 0.00000 1.80433 A11 1.86126 0.00000 0.00000 0.00000 0.00000 1.86126 A12 1.89243 0.00000 0.00000 0.00001 0.00001 1.89244 A13 2.01738 0.00000 -0.00004 0.00002 -0.00002 2.01736 A14 1.96694 0.00000 0.00002 -0.00001 0.00000 1.96694 A15 1.91175 0.00000 0.00002 -0.00001 0.00001 1.91176 A16 1.78124 0.00000 0.00002 0.00001 0.00002 1.78127 A17 1.92492 0.00000 0.00001 -0.00001 -0.00001 1.92491 A18 1.95983 0.00000 -0.00001 0.00000 0.00000 1.95983 A19 1.93582 0.00000 -0.00001 -0.00001 -0.00001 1.93581 A20 1.97092 0.00000 -0.00001 0.00001 0.00000 1.97092 A21 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A22 1.81017 0.00000 0.00000 0.00000 0.00000 1.81017 A23 1.95509 0.00000 -0.00001 0.00000 0.00000 1.95509 A24 1.92398 0.00000 -0.00001 0.00001 0.00000 1.92398 A25 1.97100 0.00000 -0.00001 0.00000 -0.00001 1.97099 A26 1.92151 0.00000 0.00003 -0.00001 0.00001 1.92152 A27 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A28 1.79960 0.00000 0.00002 0.00001 0.00003 1.79963 A29 1.80055 0.00000 -0.00001 0.00000 0.00000 1.80055 A30 1.81399 0.00000 0.00000 0.00000 0.00001 1.81400 A31 2.00710 0.00000 -0.00001 0.00000 0.00000 2.00709 A32 2.00248 0.00000 0.00000 -0.00002 -0.00002 2.00246 A33 2.00121 0.00000 -0.00001 0.00000 0.00000 2.00121 D1 -0.11688 0.00000 -0.00006 -0.00002 -0.00008 -0.11696 D2 -2.49009 0.00000 -0.00004 0.00001 -0.00003 -2.49012 D3 2.00883 0.00000 -0.00007 -0.00002 -0.00009 2.00874 D4 -0.36438 0.00000 -0.00005 0.00001 -0.00004 -0.36442 D5 -2.22733 0.00000 -0.00006 -0.00002 -0.00009 -2.22741 D6 1.68265 0.00000 -0.00005 0.00001 -0.00004 1.68261 D7 -0.31291 0.00000 0.00007 0.00001 0.00008 -0.31283 D8 -2.44382 0.00000 0.00007 0.00001 0.00009 -2.44373 D9 1.74365 0.00000 0.00009 0.00000 0.00009 1.74374 D10 -2.36891 0.00000 0.00008 0.00003 0.00011 -2.36880 D11 1.78337 0.00000 0.00008 0.00003 0.00012 1.78348 D12 -0.31235 0.00000 0.00010 0.00002 0.00012 -0.31223 D13 1.70998 0.00000 0.00007 0.00000 0.00007 1.71005 D14 -0.42093 0.00000 0.00008 0.00000 0.00008 -0.42084 D15 -2.51664 0.00000 0.00009 -0.00001 0.00008 -2.51656 D16 0.50444 0.00000 0.00003 0.00002 0.00005 0.50449 D17 2.63909 0.00000 -0.00001 0.00004 0.00002 2.63911 D18 -1.58688 0.00000 0.00001 0.00003 0.00004 -1.58683 D19 2.87739 0.00000 -0.00006 -0.00003 -0.00009 2.87730 D20 -1.27114 0.00000 -0.00011 -0.00001 -0.00012 -1.27126 D21 0.78608 0.00000 -0.00008 -0.00002 -0.00010 0.78598 D22 -3.04795 0.00000 -0.00012 0.00004 -0.00009 -3.04804 D23 -0.95347 0.00000 -0.00013 0.00005 -0.00008 -0.95355 D24 1.14037 0.00000 -0.00014 0.00005 -0.00008 1.14029 D25 0.91339 0.00000 -0.00007 0.00008 0.00000 0.91339 D26 3.00787 0.00000 -0.00008 0.00009 0.00001 3.00788 D27 -1.18147 0.00000 -0.00009 0.00009 0.00001 -1.18146 D28 -0.67631 0.00000 0.00001 -0.00001 -0.00001 -0.67632 D29 1.38168 0.00000 0.00001 -0.00002 -0.00001 1.38166 D30 -2.79168 0.00000 0.00001 -0.00003 -0.00002 -2.79170 D31 -2.70304 0.00000 0.00002 -0.00002 0.00000 -2.70304 D32 -0.64505 0.00000 0.00003 -0.00003 -0.00001 -0.64506 D33 1.46477 0.00000 0.00003 -0.00004 -0.00001 1.46476 D34 1.36316 0.00000 0.00001 -0.00001 0.00000 1.36316 D35 -2.86203 0.00000 0.00002 -0.00002 0.00000 -2.86203 D36 -0.75221 0.00000 0.00002 -0.00003 -0.00001 -0.75222 D37 0.60447 0.00000 -0.00004 0.00000 -0.00004 0.60443 D38 2.72477 0.00000 -0.00005 0.00000 -0.00005 2.72471 D39 -1.45380 0.00000 -0.00004 0.00000 -0.00005 -1.45385 D40 -1.44570 0.00000 -0.00006 0.00002 -0.00004 -1.44574 D41 0.67459 0.00000 -0.00007 0.00002 -0.00005 0.67454 D42 2.77921 0.00000 -0.00006 0.00001 -0.00004 2.77917 D43 2.71215 0.00000 -0.00005 0.00001 -0.00003 2.71212 D44 -1.45074 0.00000 -0.00006 0.00001 -0.00004 -1.45078 D45 0.65388 0.00000 -0.00005 0.00001 -0.00003 0.65384 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.424183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5343 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4546 -DE/DX = 0.0 ! ! R6 R(2,14) 1.6487 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5211 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(3,9) 1.096 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5403 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0948 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(14,15) 1.2061 -DE/DX = 0.0 ! ! R16 R(14,16) 1.2059 -DE/DX = 0.0 ! ! R17 R(14,17) 1.2135 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4331 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.7153 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.1912 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.7543 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.6692 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0359 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.6909 -DE/DX = 0.0 ! ! A9 A(3,2,14) 116.7208 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3805 -DE/DX = 0.0 ! ! A11 A(2,3,8) 106.6422 -DE/DX = 0.0 ! ! A12 A(2,3,9) 108.4285 -DE/DX = 0.0 ! ! A13 A(4,3,8) 115.5873 -DE/DX = 0.0 ! ! A14 A(4,3,9) 112.6973 -DE/DX = 0.0 ! ! A15 A(8,3,9) 109.535 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.0577 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2896 -DE/DX = 0.0 ! ! A18 A(3,4,11) 112.2901 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.9146 -DE/DX = 0.0 ! ! A20 A(5,4,11) 112.9255 -DE/DX = 0.0 ! ! A21 A(10,4,11) 108.2974 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.7149 -DE/DX = 0.0 ! ! A23 A(1,5,12) 112.0184 -DE/DX = 0.0 ! ! A24 A(1,5,13) 110.2359 -DE/DX = 0.0 ! ! A25 A(4,5,12) 112.9298 -DE/DX = 0.0 ! ! A26 A(4,5,13) 110.0944 -DE/DX = 0.0 ! ! A27 A(12,5,13) 107.8329 -DE/DX = 0.0 ! ! A28 A(2,14,15) 103.1097 -DE/DX = 0.0 ! ! A29 A(2,14,16) 103.1639 -DE/DX = 0.0 ! ! A30 A(2,14,17) 103.9339 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.9983 -DE/DX = 0.0 ! ! A32 A(15,14,17) 114.7336 -DE/DX = 0.0 ! ! A33 A(16,14,17) 114.6608 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -6.6968 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -142.6717 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 115.0975 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -20.8774 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -127.6163 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 96.4088 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -17.9284 -DE/DX = 0.0 ! ! D8 D(2,1,5,12) -140.0206 -DE/DX = 0.0 ! ! D9 D(2,1,5,13) 99.9037 -DE/DX = 0.0 ! ! D10 D(6,1,5,4) -135.7284 -DE/DX = 0.0 ! ! D11 D(6,1,5,12) 102.1795 -DE/DX = 0.0 ! ! D12 D(6,1,5,13) -17.8962 -DE/DX = 0.0 ! ! D13 D(7,1,5,4) 97.9748 -DE/DX = 0.0 ! ! D14 D(7,1,5,12) -24.1173 -DE/DX = 0.0 ! ! D15 D(7,1,5,13) -144.193 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 28.9021 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 151.2087 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -90.9213 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 164.8624 -DE/DX = 0.0 ! ! D20 D(14,2,3,8) -72.831 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) 45.039 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -174.6349 -DE/DX = 0.0 ! ! D23 D(1,2,14,16) -54.6299 -DE/DX = 0.0 ! ! D24 D(1,2,14,17) 65.3386 -DE/DX = 0.0 ! ! D25 D(3,2,14,15) 52.3332 -DE/DX = 0.0 ! ! D26 D(3,2,14,16) 172.3383 -DE/DX = 0.0 ! ! D27 D(3,2,14,17) -67.6932 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -38.7499 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 79.1643 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -159.9517 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) -154.873 -DE/DX = 0.0 ! ! D32 D(8,3,4,10) -36.9588 -DE/DX = 0.0 ! ! D33 D(8,3,4,11) 83.9252 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) 78.1035 -DE/DX = 0.0 ! ! D35 D(9,3,4,10) -163.9823 -DE/DX = 0.0 ! ! D36 D(9,3,4,11) -43.0983 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 34.6338 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) 156.1176 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -83.2966 -DE/DX = 0.0 ! ! D40 D(10,4,5,1) -82.8327 -DE/DX = 0.0 ! ! D41 D(10,4,5,12) 38.6511 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 159.2369 -DE/DX = 0.0 ! ! D43 D(11,4,5,1) 155.3949 -DE/DX = 0.0 ! ! D44 D(11,4,5,12) -83.1213 -DE/DX = 0.0 ! ! D45 D(11,4,5,13) 37.4645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036170 -1.197351 -0.145563 2 8 0 -0.728458 0.039720 -0.322299 3 6 0 0.063768 1.181116 0.108412 4 6 0 1.494885 0.731271 -0.142999 5 6 0 1.443706 -0.751291 0.271669 6 1 0 -0.475438 -1.799253 0.607318 7 1 0 0.006967 -1.713507 -1.107627 8 1 0 -0.271957 2.034455 -0.481052 9 1 0 -0.141587 1.364902 1.169153 10 1 0 1.743527 0.831845 -1.204409 11 1 0 2.219031 1.310292 0.435363 12 1 0 2.221887 -1.353330 -0.203515 13 1 0 1.564085 -0.842926 1.355476 14 5 0 -2.306130 0.009788 0.155318 15 1 0 -2.718276 1.088085 -0.194193 16 1 0 -2.758672 -0.929528 -0.450461 17 1 0 -2.244664 -0.145018 1.357287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465004 0.000000 3 C 2.392148 1.454620 0.000000 4 C 2.418148 2.335304 1.521073 0.000000 5 C 1.534344 2.386796 2.380143 1.540311 0.000000 6 H 1.091265 2.076060 3.069568 3.293736 2.212238 7 H 1.092171 2.057035 3.140195 3.020157 2.211909 8 H 3.263750 2.052453 1.090122 2.221328 3.357152 9 H 2.885345 2.079652 1.095956 2.191180 2.792293 10 H 2.855496 2.741585 2.160343 1.094774 2.185182 11 H 3.375001 3.297893 2.183745 1.092774 2.208631 12 H 2.192042 3.264848 3.343381 2.208565 1.092619 13 H 2.171004 2.974852 2.811203 2.174468 1.094314 14 B 2.652184 1.648655 2.643979 3.880366 3.828061 15 H 3.579463 2.252744 2.799998 4.228553 4.574104 16 H 2.824152 2.253361 3.568378 4.576629 4.267695 17 H 2.927144 2.270247 2.940609 4.123466 3.892327 6 7 8 9 10 6 H 0.000000 7 H 1.783565 0.000000 8 H 3.990397 3.810199 0.000000 9 H 3.230942 3.831762 1.785630 0.000000 10 H 3.889580 3.082828 2.455950 3.077596 0.000000 11 H 4.118131 4.051840 2.751227 2.472640 1.773095 12 H 2.851641 2.419302 4.215848 3.854739 2.450635 13 H 2.373595 3.041284 3.875978 2.796164 3.064322 14 B 2.613114 3.148840 2.939746 2.747625 4.350213 15 H 3.742921 4.013755 2.638632 2.928253 4.581908 16 H 2.662419 2.948771 3.869093 3.838840 4.892920 17 H 2.535568 3.688605 3.467156 2.595802 4.839651 11 12 13 14 15 11 H 0.000000 12 H 2.739171 0.000000 13 H 2.431442 1.767390 0.000000 14 B 4.716653 4.742340 4.140780 0.000000 15 H 4.982240 5.510518 4.946604 1.206129 0.000000 16 H 5.529829 5.004654 4.685631 1.205851 2.034224 17 H 4.784606 4.883258 3.872163 1.213455 2.037632 16 17 16 H 0.000000 17 H 2.036569 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4129959 3.0226861 2.2826318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21737 -10.26016 -10.26002 -10.21659 -10.21621 Alpha occ. eigenvalues -- -6.68710 -1.08617 -0.81832 -0.77080 -0.63020 Alpha occ. eigenvalues -- -0.62679 -0.56202 -0.53342 -0.47562 -0.45714 Alpha occ. eigenvalues -- -0.44561 -0.43446 -0.38484 -0.37859 -0.36685 Alpha occ. eigenvalues -- -0.36092 -0.31911 -0.27153 -0.26037 Alpha virt. eigenvalues -- 0.05550 0.08212 0.08879 0.11621 0.12298 Alpha virt. eigenvalues -- 0.13071 0.14207 0.15486 0.16901 0.18644 Alpha virt. eigenvalues -- 0.19272 0.21305 0.23292 0.23778 0.25237 Alpha virt. eigenvalues -- 0.25798 0.26137 0.44921 0.46968 0.48281 Alpha virt. eigenvalues -- 0.49863 0.50402 0.52234 0.53060 0.54725 Alpha virt. eigenvalues -- 0.56516 0.62458 0.63549 0.67594 0.69767 Alpha virt. eigenvalues -- 0.73850 0.78039 0.79240 0.80627 0.82636 Alpha virt. eigenvalues -- 0.83893 0.86263 0.87902 0.88816 0.89322 Alpha virt. eigenvalues -- 0.90121 0.94013 0.95332 0.99461 1.03269 Alpha virt. eigenvalues -- 1.05802 1.10796 1.16252 1.21491 1.29634 Alpha virt. eigenvalues -- 1.32435 1.39372 1.49335 1.53617 1.58609 Alpha virt. eigenvalues -- 1.60168 1.63040 1.64733 1.66080 1.74103 Alpha virt. eigenvalues -- 1.75132 1.76596 1.79247 1.82354 1.83396 Alpha virt. eigenvalues -- 1.86593 1.90489 1.94466 1.95690 1.96585 Alpha virt. eigenvalues -- 1.98814 2.01789 2.07063 2.09162 2.11063 Alpha virt. eigenvalues -- 2.17062 2.18537 2.20404 2.27157 2.31662 Alpha virt. eigenvalues -- 2.34850 2.36332 2.39530 2.41655 2.43110 Alpha virt. eigenvalues -- 2.43676 2.45841 2.47250 2.49589 2.56344 Alpha virt. eigenvalues -- 2.58177 2.65410 2.66124 2.66875 2.68811 Alpha virt. eigenvalues -- 2.72652 2.74170 2.76020 2.77883 2.81370 Alpha virt. eigenvalues -- 2.84314 2.92580 2.95156 2.98141 3.07321 Alpha virt. eigenvalues -- 3.18532 3.23174 3.25346 3.26484 3.28606 Alpha virt. eigenvalues -- 3.29795 3.39248 3.44911 3.46329 3.51294 Alpha virt. eigenvalues -- 3.70886 4.11772 4.31076 4.36446 4.59152 Alpha virt. eigenvalues -- 4.67940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759577 0.218106 -0.060182 -0.059756 0.361040 0.385516 2 O 0.218106 8.147680 0.220262 -0.044999 -0.039089 -0.034192 3 C -0.060182 0.220262 4.770072 0.357941 -0.054528 0.002046 4 C -0.059756 -0.044999 0.357941 4.976133 0.352377 0.004655 5 C 0.361040 -0.039089 -0.054528 0.352377 4.989933 -0.033356 6 H 0.385516 -0.034192 0.002046 0.004655 -0.033356 0.571871 7 H 0.391487 -0.036532 0.004177 -0.001412 -0.034157 -0.041583 8 H 0.004796 -0.032102 0.391766 -0.028313 0.004971 -0.000298 9 H 0.001260 -0.038449 0.378976 -0.038481 -0.006443 0.001746 10 H 0.000396 0.000218 -0.033267 0.386950 -0.039427 -0.000008 11 H 0.004707 0.002909 -0.028472 0.380300 -0.026798 -0.000083 12 H -0.028280 0.002513 0.004661 -0.024843 0.381380 0.002596 13 H -0.034268 0.000337 0.000660 -0.037680 0.388668 -0.008211 14 B -0.016879 0.162207 -0.016519 0.002772 0.001982 -0.001127 15 H 0.002239 -0.022004 0.000899 0.000467 -0.000206 -0.000244 16 H 0.001239 -0.022041 0.002197 -0.000262 0.000450 -0.000948 17 H -0.004696 -0.026317 -0.005865 0.000239 -0.000636 0.009047 7 8 9 10 11 12 1 C 0.391487 0.004796 0.001260 0.000396 0.004707 -0.028280 2 O -0.036532 -0.032102 -0.038449 0.000218 0.002909 0.002513 3 C 0.004177 0.391766 0.378976 -0.033267 -0.028472 0.004661 4 C -0.001412 -0.028313 -0.038481 0.386950 0.380300 -0.024843 5 C -0.034157 0.004971 -0.006443 -0.039427 -0.026798 0.381380 6 H -0.041583 -0.000298 0.001746 -0.000008 -0.000083 0.002596 7 H 0.584389 -0.000071 -0.000336 0.000923 -0.000145 -0.006211 8 H -0.000071 0.562313 -0.041517 -0.007146 0.001579 -0.000143 9 H -0.000336 -0.041517 0.604000 0.005016 -0.003134 -0.000109 10 H 0.000923 -0.007146 0.005016 0.594218 -0.031612 -0.006870 11 H -0.000145 0.001579 -0.003134 -0.031612 0.584857 0.000756 12 H -0.006211 -0.000143 -0.000109 -0.006870 0.000756 0.585980 13 H 0.004562 -0.000080 0.002090 0.004954 -0.006858 -0.033661 14 B 0.000828 0.000008 -0.001344 -0.000085 -0.000080 -0.000021 15 H -0.000103 0.002956 -0.001596 -0.000014 -0.000002 0.000003 16 H 0.000931 -0.000039 -0.000234 0.000007 0.000002 -0.000001 17 H -0.000206 -0.000638 0.009336 0.000000 0.000013 -0.000012 13 14 15 16 17 1 C -0.034268 -0.016879 0.002239 0.001239 -0.004696 2 O 0.000337 0.162207 -0.022004 -0.022041 -0.026317 3 C 0.000660 -0.016519 0.000899 0.002197 -0.005865 4 C -0.037680 0.002772 0.000467 -0.000262 0.000239 5 C 0.388668 0.001982 -0.000206 0.000450 -0.000636 6 H -0.008211 -0.001127 -0.000244 -0.000948 0.009047 7 H 0.004562 0.000828 -0.000103 0.000931 -0.000206 8 H -0.000080 0.000008 0.002956 -0.000039 -0.000638 9 H 0.002090 -0.001344 -0.001596 -0.000234 0.009336 10 H 0.004954 -0.000085 -0.000014 0.000007 0.000000 11 H -0.006858 -0.000080 -0.000002 0.000002 0.000013 12 H -0.033661 -0.000021 0.000003 -0.000001 -0.000012 13 H 0.592455 -0.000109 -0.000002 0.000001 0.000134 14 B -0.000109 3.516643 0.407860 0.409234 0.400056 15 H -0.000002 0.407860 0.785315 -0.021107 -0.028179 16 H 0.000001 0.409234 -0.021107 0.782644 -0.028666 17 H 0.000134 0.400056 -0.028179 -0.028666 0.813680 Mulliken charges: 1 1 C 0.073698 2 O -0.458507 3 C 0.065176 4 C -0.226089 5 C -0.246160 6 H 0.142572 7 H 0.133460 8 H 0.141959 9 H 0.129219 10 H 0.125748 11 H 0.122060 12 H 0.122260 13 H 0.127009 14 B 0.134575 15 H -0.126283 16 H -0.123405 17 H -0.137292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349730 2 O -0.458507 3 C 0.336354 4 C 0.021719 5 C 0.003109 14 B -0.252405 Electronic spatial extent (au): = 614.8767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6533 Y= -0.0489 Z= -0.1722 Tot= 5.6561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6161 YY= -36.2460 ZZ= -39.9876 XY= 0.0862 XZ= 0.6306 YZ= 0.3136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3329 YY= 6.0372 ZZ= 2.2956 XY= 0.0862 XZ= 0.6306 YZ= 0.3136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.7920 YYY= 0.3788 ZZZ= -4.1384 XYY= 8.5931 XXY= -0.1495 XXZ= -1.9811 XZZ= 9.6584 YZZ= -0.0990 YYZ= -1.7053 XYZ= 0.7067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.5448 YYYY= -234.1949 ZZZZ= -90.2739 XXXY= 0.6649 XXXZ= 3.8144 YYYX= 0.1510 YYYZ= -0.3937 ZZZX= 7.1075 ZZZY= 0.7778 XXYY= -141.9399 XXZZ= -116.7218 YYZZ= -52.5709 XXYZ= 1.0608 YYXZ= 1.1987 ZZXY= -0.0334 N-N= 2.556058863789D+02 E-N=-1.111577158432D+03 KE= 2.566187098391D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C4H11B1O1|TAM10| 10-Oct-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ult rafine scf(conver=9)||Title Card Required||0,1|C,0.0361700598,-1.19735 10189,-0.1455632638|O,-0.7284577668,0.0397197838,-0.3222994033|C,0.063 7675809,1.181116171,0.1084120644|C,1.4948845637,0.7312710666,-0.142999 0351|C,1.4437062615,-0.7512908795,0.2716693757|H,-0.475437732,-1.79925 25481,0.6073180717|H,0.0069666312,-1.7135072565,-1.1076273617|H,-0.271 956867,2.0344550028,-0.4810518991|H,-0.1415867074,1.3649015963,1.16915 28747|H,1.743526966,0.8318451527,-1.2044092147|H,2.219031001,1.3102923 367,0.4353625254|H,2.2218873212,-1.3533302692,-0.2035146538|H,1.564084 8325,-0.8429255681,1.3554757003|B,-2.3061298783,0.0097877469,0.1553181 416|H,-2.7182757781,1.088084964,-0.1941932625|H,-2.758672134,-0.929527 8147,-0.4504609093|H,-2.2446643542,-0.1450184658,1.3572872497||Version =EM64W-G09RevD.01|HF=-259.1094126|RMSD=5.188e-010|RMSF=4.963e-006|Dipo le=2.2241797,-0.0192487,-0.0677645|Quadrupole=-6.1952877,4.4885465,1.7 067412,0.064122,0.4688427,0.2331194|PG=C01 [X(C4H11B1O1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 4 minutes 45.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 15:37:04 2013.