Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10856. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10593 5.41099 0.78741 H -1.89784 4.83541 1.21925 H -1.12387 6.47888 0.85226 C -0.08023 4.78748 0.15833 H 0.71167 5.36307 -0.27351 C -0.05441 3.25053 0.06499 H 0.45305 2.95602 -0.82979 H -1.05709 2.87749 0.04563 C 0.68414 2.67436 1.28735 H 1.68682 3.0474 1.30671 H 0.17668 2.96887 2.18214 C 0.70996 1.1374 1.19402 H 0.72195 0.54735 2.08653 C 0.7175 0.53222 -0.01853 H 0.70551 1.12228 -0.91105 H 0.73544 -0.53566 -0.08338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105934 5.410994 0.787408 2 1 0 -1.897838 4.835406 1.219249 3 1 0 -1.123874 6.478877 0.852256 4 6 0 -0.080234 4.787483 0.158330 5 1 0 0.711670 5.363072 -0.273510 6 6 0 -0.054415 3.250531 0.064995 7 1 0 0.453048 2.956020 -0.829792 8 1 0 -1.057093 2.877489 0.045634 9 6 0 0.684145 2.674357 1.287350 10 1 0 1.686823 3.047399 1.306712 11 1 0 0.176682 2.968868 2.182138 12 6 0 0.709964 1.137405 1.194016 13 1 0 0.721952 0.547345 2.086532 14 6 0 0.717501 0.532222 -0.018529 15 1 0 0.705512 1.122281 -0.911045 16 1 0 0.735441 -0.535660 -0.083378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.308098 3.367700 4.234692 2.514809 3.109057 10 H 3.695370 4.006796 4.458878 2.732978 2.968226 11 H 3.091012 2.952076 3.972429 2.732978 3.471114 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.355742 5.099308 6.333528 4.726546 5.362941 14 C 5.270377 5.185507 6.285828 4.333003 4.837578 15 H 4.955718 5.010277 5.928659 3.898034 4.288449 16 H 6.285828 6.122038 7.316843 5.390696 5.901844 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.790944 14 C 2.827019 2.569607 2.941697 2.509019 3.003658 15 H 2.461624 1.852819 2.665102 2.691159 3.096368 16 H 3.870547 3.581719 3.857384 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711758 0.188400 -0.427522 2 1 0 2.413011 0.553560 -1.387891 3 1 0 3.731182 0.277191 -0.114805 4 6 0 1.798991 -0.386546 0.392758 5 1 0 2.097737 -0.751705 1.353128 6 6 0 0.331783 -0.514340 -0.057320 7 1 0 -0.105453 -1.380592 0.393604 8 1 0 0.292346 -0.608329 -1.122454 9 6 0 -0.449372 0.739895 0.376605 10 1 0 -0.409935 0.833884 1.441739 11 1 0 -0.012136 1.606147 -0.074319 12 6 0 -1.916580 0.612101 -0.073473 13 1 0 -2.482249 1.489261 -0.309079 14 6 0 -2.491279 -0.611316 -0.171137 15 1 0 -1.925609 -1.488475 0.064467 16 1 0 -3.510702 -0.700108 -0.483854 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145012 1.6292318 1.5368506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475183278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677572062 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223427 0.400308 0.394108 0.528087 -0.039550 -0.090747 2 H 0.400308 0.463315 -0.018935 -0.054325 0.001984 -0.001880 3 H 0.394108 -0.018935 0.463299 -0.050374 -0.001330 0.002520 4 C 0.528087 -0.054325 -0.050374 5.295074 0.399420 0.279726 5 H -0.039550 0.001984 -0.001330 0.399420 0.445579 -0.031009 6 C -0.090747 -0.001880 0.002520 0.279726 -0.031009 5.460232 7 H 0.002718 0.000059 -0.000054 -0.044239 -0.001101 0.386890 8 H -0.000356 0.001509 0.000049 -0.041686 0.001544 0.392963 9 C -0.000137 0.000277 -0.000047 -0.090894 0.001093 0.242487 10 H 0.000336 0.000005 -0.000002 0.001057 0.000360 -0.045686 11 H 0.002482 0.000362 -0.000015 -0.002058 0.000086 -0.041988 12 C -0.000032 -0.000013 0.000001 0.005438 -0.000045 -0.076745 13 H -0.000001 0.000000 0.000000 -0.000032 0.000000 0.002019 14 C -0.000007 0.000000 0.000000 0.000146 0.000004 -0.015806 15 H -0.000003 0.000000 0.000000 0.000110 -0.000002 -0.001482 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000220 7 8 9 10 11 12 1 C 0.002718 -0.000356 -0.000137 0.000336 0.002482 -0.000032 2 H 0.000059 0.001509 0.000277 0.000005 0.000362 -0.000013 3 H -0.000054 0.000049 -0.000047 -0.000002 -0.000015 0.000001 4 C -0.044239 -0.041686 -0.090894 0.001057 -0.002058 0.005438 5 H -0.001101 0.001544 0.001093 0.000360 0.000086 -0.000045 6 C 0.386890 0.392963 0.242487 -0.045686 -0.041988 -0.076745 7 H 0.503328 -0.023033 -0.046079 -0.001616 0.003212 -0.001946 8 H -0.023033 0.474074 -0.045492 0.003034 -0.001530 0.000325 9 C -0.046079 -0.045492 5.457235 0.384491 0.385636 0.264232 10 H -0.001616 0.003034 0.384491 0.491105 -0.023206 -0.043709 11 H 0.003212 -0.001530 0.385636 -0.023206 0.493571 -0.044230 12 C -0.001946 0.000325 0.264232 -0.043709 -0.044230 5.297044 13 H -0.000011 0.000013 -0.030449 0.000634 -0.001697 0.402133 14 C -0.003201 0.002064 -0.083840 -0.000557 0.002749 0.530332 15 H 0.001804 -0.000030 -0.002047 0.000199 0.000041 -0.053896 16 H 0.000037 -0.000047 0.002467 -0.000065 -0.000039 -0.048899 13 14 15 16 1 C -0.000001 -0.000007 -0.000003 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 0.000146 0.000110 -0.000001 5 H 0.000000 0.000004 -0.000002 0.000000 6 C 0.002019 -0.015806 -0.001482 0.000220 7 H -0.000011 -0.003201 0.001804 0.000037 8 H 0.000013 0.002064 -0.000030 -0.000047 9 C -0.030449 -0.083840 -0.002047 0.002467 10 H 0.000634 -0.000557 0.000199 -0.000065 11 H -0.001697 0.002749 0.000041 -0.000039 12 C 0.402133 0.530332 -0.053896 -0.048899 13 H 0.442379 -0.039981 0.001870 -0.001480 14 C -0.039981 5.245528 0.399843 0.394823 15 H 0.001870 0.399843 0.461490 -0.018726 16 H -0.001480 0.394823 -0.018726 0.459475 Mulliken charges: 1 1 C -0.420633 2 H 0.207333 3 H 0.210779 4 C -0.225447 5 H 0.222966 6 C -0.461714 7 H 0.223230 8 H 0.236598 9 C -0.438934 10 H 0.233619 11 H 0.226625 12 C -0.229990 13 H 0.224602 14 C -0.432097 15 H 0.210828 16 H 0.212234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002521 4 C -0.002481 6 C -0.001886 9 C 0.021310 12 C -0.005388 14 C -0.009034 Electronic spatial extent (au): = 815.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3393 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= -6.2993 XXY= 3.2021 XXZ= -2.2091 XZZ= 5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= -2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8014 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= 8.9083 XXXZ= 24.7635 YYYX= -1.1526 YYYZ= -4.0668 ZZZX= -0.7235 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4401 YYZZ= -38.8773 XXYZ= -7.6979 YYXZ= 1.7616 ZZXY= -0.7188 N-N= 2.164475183278D+02 E-N=-9.709979565371D+02 KE= 2.311452241820D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044189810 -0.018237478 -0.026464578 2 1 -0.004396967 0.002659853 0.001421932 3 1 -0.004219093 0.001754174 0.003690124 4 6 -0.048303587 0.004606372 0.022227685 5 1 0.004098974 -0.001239647 -0.001165025 6 6 0.010642979 0.033357440 0.009210662 7 1 0.001110304 0.001268766 -0.006711979 8 1 -0.007220646 -0.003698232 -0.001426526 9 6 -0.008009670 -0.027218846 -0.007691198 10 1 0.009820219 0.004925692 0.003652448 11 1 -0.002671486 0.004930316 0.007563780 12 6 0.002552312 -0.006436270 -0.050685174 13 1 0.000791183 0.000838215 0.003687658 14 6 0.000535286 0.013976620 0.050117108 15 1 0.000648274 -0.009858264 -0.002601242 16 1 0.000432107 -0.001628712 -0.004825675 ------------------------------------------------------------------- Cartesian Forces: Max 0.050685174 RMS 0.017017158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043196205 RMS 0.011084526 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.73693434D-02 EMin= 2.36824122D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.19186870 RMS(Int)= 0.01090807 Iteration 2 RMS(Cart)= 0.01537180 RMS(Int)= 0.00067248 Iteration 3 RMS(Cart)= 0.00013832 RMS(Int)= 0.00066844 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00066844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00594 0.00594 2.02794 R2 2.02201 0.00205 0.00000 0.00506 0.00506 2.02707 R3 2.56096 -0.04320 0.00000 -0.07544 -0.07544 2.48552 R4 2.02201 0.00284 0.00000 0.00702 0.00702 2.02903 R5 2.91018 -0.01031 0.00000 -0.03264 -0.03264 2.87754 R6 2.02201 0.00579 0.00000 0.01434 0.01434 2.03634 R7 2.02201 0.00808 0.00000 0.02001 0.02001 2.04202 R8 2.91018 0.00900 0.00000 0.02851 0.02851 2.93869 R9 2.02201 0.01099 0.00000 0.02720 0.02720 2.04921 R10 2.02201 0.00895 0.00000 0.02216 0.02216 2.04417 R11 2.91018 0.00345 0.00000 0.01091 0.01091 2.92109 R12 2.02201 0.00262 0.00000 0.00649 0.00649 2.02850 R13 2.56096 -0.03930 0.00000 -0.06863 -0.06863 2.49232 R14 2.02201 -0.00327 0.00000 -0.00811 -0.00811 2.01390 R15 2.02201 0.00193 0.00000 0.00477 0.00477 2.02677 A1 2.09440 -0.00677 0.00000 -0.03578 -0.03578 2.05862 A2 2.09440 0.00260 0.00000 0.01371 0.01371 2.10811 A3 2.09440 0.00418 0.00000 0.02207 0.02207 2.11646 A4 2.09440 -0.00312 0.00000 -0.00832 -0.00837 2.08602 A5 2.09440 0.01277 0.00000 0.05111 0.05106 2.14545 A6 2.09440 -0.00965 0.00000 -0.04279 -0.04284 2.05156 A7 1.91063 -0.00297 0.00000 -0.01799 -0.01817 1.89246 A8 1.91063 -0.00113 0.00000 -0.00547 -0.00558 1.90505 A9 1.91063 0.00388 0.00000 0.01789 0.01787 1.92850 A10 1.91063 -0.00033 0.00000 -0.00943 -0.00957 1.90107 A11 1.91063 0.00128 0.00000 0.01391 0.01399 1.92463 A12 1.91063 -0.00073 0.00000 0.00108 0.00110 1.91173 A13 1.91063 -0.00711 0.00000 -0.01104 -0.01400 1.89664 A14 1.91063 -0.01089 0.00000 -0.05041 -0.05001 1.86062 A15 1.91063 0.03448 0.00000 0.15164 0.15056 2.06119 A16 1.91063 0.00276 0.00000 -0.03372 -0.03572 1.87491 A17 1.91063 -0.00925 0.00000 -0.01736 -0.02058 1.89006 A18 1.91063 -0.00999 0.00000 -0.03911 -0.03806 1.87258 A19 2.09440 -0.02140 0.00000 -0.08915 -0.08925 2.00515 A20 2.09440 0.03730 0.00000 0.14921 0.14911 2.24351 A21 2.09440 -0.01590 0.00000 -0.06007 -0.06017 2.03422 A22 2.09440 0.00985 0.00000 0.05202 0.05199 2.14639 A23 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09354 A24 2.09440 -0.00969 0.00000 -0.05120 -0.05123 2.04317 D1 -3.14159 -0.00058 0.00000 -0.00807 -0.00796 3.13363 D2 0.00000 -0.00134 0.00000 -0.02711 -0.02722 -0.02722 D3 0.00000 -0.00048 0.00000 -0.00627 -0.00616 -0.00616 D4 -3.14159 -0.00124 0.00000 -0.02531 -0.02542 3.11617 D5 2.61799 -0.00192 0.00000 -0.02551 -0.02545 2.59255 D6 0.52360 0.00099 0.00000 0.00040 0.00024 0.52384 D7 -1.57080 0.00020 0.00000 -0.00853 -0.00866 -1.57946 D8 -0.52360 -0.00268 0.00000 -0.04455 -0.04435 -0.56794 D9 -2.61799 0.00023 0.00000 -0.01865 -0.01866 -2.63665 D10 1.57080 -0.00056 0.00000 -0.02758 -0.02756 1.54324 D11 -1.04720 0.00393 0.00000 0.02496 0.02512 -1.02208 D12 1.04720 -0.00371 0.00000 -0.05397 -0.05332 0.99387 D13 3.14159 -0.00150 0.00000 -0.03988 -0.04079 3.10080 D14 1.04720 0.00345 0.00000 0.02241 0.02266 1.06986 D15 3.14159 -0.00419 0.00000 -0.05652 -0.05578 3.08581 D16 -1.04720 -0.00197 0.00000 -0.04243 -0.04325 -1.09045 D17 3.14159 0.00339 0.00000 0.02004 0.02021 -3.12138 D18 -1.04720 -0.00425 0.00000 -0.05889 -0.05823 -1.10543 D19 1.04720 -0.00204 0.00000 -0.04480 -0.04570 1.00150 D20 -2.61799 0.00162 0.00000 0.02273 0.02324 -2.59476 D21 0.52360 0.00274 0.00000 0.05071 0.05106 0.57466 D22 1.57080 -0.00512 0.00000 -0.04599 -0.04595 1.52485 D23 -1.57080 -0.00400 0.00000 -0.01800 -0.01812 -1.58892 D24 -0.52360 0.00328 0.00000 0.02990 0.02959 -0.49401 D25 2.61799 0.00440 0.00000 0.05788 0.05742 2.67541 D26 0.00000 -0.00013 0.00000 -0.00620 -0.00632 -0.00632 D27 3.14159 -0.00092 0.00000 -0.02063 -0.02075 3.12084 D28 3.14159 0.00099 0.00000 0.02178 0.02190 -3.11970 D29 0.00000 0.00020 0.00000 0.00735 0.00747 0.00747 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.838981 0.001800 NO RMS Displacement 0.193860 0.001200 NO Predicted change in Energy=-1.537115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098983 5.482192 0.870031 2 1 0 -1.940095 4.927731 1.239808 3 1 0 -1.078808 6.540522 1.043737 4 6 0 -0.126438 4.878041 0.222639 5 1 0 0.702000 5.453748 -0.144952 6 6 0 -0.100560 3.374497 -0.016911 7 1 0 0.400860 3.187106 -0.952142 8 1 0 -1.115136 3.008662 -0.083792 9 6 0 0.637653 2.650700 1.144748 10 1 0 1.646514 3.042526 1.212452 11 1 0 0.122408 2.923422 2.055943 12 6 0 0.718078 1.107488 1.106694 13 1 0 0.731433 0.631978 2.068971 14 6 0 0.800243 0.314507 0.056037 15 1 0 0.815644 0.678312 -0.945535 16 1 0 0.868536 -0.747342 0.190636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073141 0.000000 3 H 1.072680 1.838845 0.000000 4 C 1.315280 2.080014 2.084479 0.000000 5 H 2.067496 3.029013 2.401112 1.073717 0.000000 6 C 2.495174 2.715837 3.479318 1.522728 2.232438 7 H 3.292000 3.648903 4.173530 2.125421 2.424852 8 H 2.651112 2.472914 3.707651 2.136821 3.046993 9 C 3.332976 3.440741 4.252900 2.528867 3.086186 10 H 3.688764 4.051977 4.437547 2.737189 2.923807 11 H 3.073351 2.989523 3.943462 2.691368 3.403294 12 C 4.742970 4.655950 5.722816 3.963816 4.522925 13 H 5.320946 5.126214 6.264102 4.708921 5.305826 14 C 5.565484 5.494780 6.577966 4.659650 5.144107 15 H 5.480816 5.516103 6.473921 4.459807 4.843412 16 H 6.568090 6.418382 7.591633 5.712787 6.212396 6 7 8 9 10 6 C 0.000000 7 H 1.077587 0.000000 8 H 1.080589 1.756165 0.000000 9 C 1.555085 2.177326 2.170188 0.000000 10 H 2.161898 2.501604 3.050919 1.084395 0.000000 11 H 2.133050 3.032431 2.473307 1.081726 1.746013 12 C 2.659321 2.943508 2.896963 1.545775 2.148848 13 H 3.544647 3.970526 3.700383 2.222211 2.716936 14 C 3.190659 3.070464 3.308579 2.582541 3.081485 15 H 2.995194 2.542860 3.146592 2.879458 3.307077 16 H 4.239313 4.123656 4.256504 3.536993 4.001556 11 12 13 14 15 11 H 0.000000 12 C 2.133897 0.000000 13 H 2.371033 1.073436 0.000000 14 C 3.356415 1.318881 2.038976 0.000000 15 H 3.811819 2.098894 3.016038 1.065710 0.000000 16 H 4.184565 2.074173 2.334408 1.072523 1.823780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777628 0.260121 -0.392461 2 1 0 2.517423 0.625386 -1.367401 3 1 0 3.779836 0.421830 -0.045950 4 6 0 1.891668 -0.367631 0.349808 5 1 0 2.176033 -0.731119 1.319283 6 6 0 0.451022 -0.589433 -0.090697 7 1 0 0.103166 -1.515881 0.335781 8 1 0 0.417418 -0.665181 -1.168104 9 6 0 -0.448744 0.589951 0.375956 10 1 0 -0.388650 0.666147 1.456000 11 1 0 -0.015852 1.491202 -0.036939 12 6 0 -1.941009 0.570776 -0.026779 13 1 0 -2.382664 1.538577 -0.170196 14 6 0 -2.735958 -0.469496 -0.185953 15 1 0 -2.409992 -1.474924 -0.049573 16 1 0 -3.764364 -0.321764 -0.452150 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1470100 1.4855710 1.4204807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7303514920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 -0.034523 -0.001473 0.004194 Ang= -3.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686154615 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002335439 0.000639293 -0.001731746 2 1 -0.002288516 0.002038278 0.001392623 3 1 -0.002442174 0.000153866 0.001249829 4 6 -0.001881369 -0.005503055 0.001785034 5 1 0.002600901 -0.001342813 -0.000245898 6 6 0.003684322 0.001409210 0.002105194 7 1 0.000755879 -0.004250429 -0.004270423 8 1 -0.000781848 -0.002732176 -0.000722492 9 6 -0.001483993 -0.010425772 0.000224062 10 1 0.001324943 0.000760579 0.001650212 11 1 0.001497147 0.001053411 0.002342033 12 6 -0.001710982 0.008487148 -0.006320048 13 1 -0.000380326 0.003122419 0.004335273 14 6 -0.000331232 0.006019124 0.006508499 15 1 -0.001040622 0.001570458 -0.005997142 16 1 0.000142430 -0.000999541 -0.002305011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010425772 RMS 0.003328619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018249192 RMS 0.004196844 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.58D-03 DEPred=-1.54D-02 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0485D+00 Trust test= 5.58D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01235 0.01241 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03485 Eigenvalues --- 0.04223 0.05296 0.05378 0.08934 0.10036 Eigenvalues --- 0.12515 0.13322 0.15083 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16102 0.21176 0.21982 Eigenvalues --- 0.22028 0.25847 0.28275 0.28519 0.34451 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38521 Eigenvalues --- 0.52775 0.54863 RFO step: Lambda=-3.47051742D-03 EMin= 2.36164385D-03 Quartic linear search produced a step of -0.23826. Iteration 1 RMS(Cart)= 0.10910597 RMS(Int)= 0.00410456 Iteration 2 RMS(Cart)= 0.00609389 RMS(Int)= 0.00013895 Iteration 3 RMS(Cart)= 0.00002361 RMS(Int)= 0.00013823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00122 -0.00141 0.00459 0.00317 2.03111 R2 2.02707 0.00031 -0.00121 0.00242 0.00122 2.02829 R3 2.48552 0.00352 0.01797 -0.02275 -0.00477 2.48075 R4 2.02903 0.00137 -0.00167 0.00528 0.00360 2.03264 R5 2.87754 -0.00355 0.00778 -0.02059 -0.01281 2.86472 R6 2.03634 0.00480 -0.00342 0.01483 0.01141 2.04776 R7 2.04202 0.00170 -0.00477 0.01057 0.00580 2.04782 R8 2.93869 -0.00508 -0.00679 -0.00363 -0.01042 2.92827 R9 2.04921 0.00161 -0.00648 0.01293 0.00645 2.05566 R10 2.04417 0.00153 -0.00528 0.01097 0.00569 2.04985 R11 2.92109 -0.01825 -0.00260 -0.04448 -0.04708 2.87401 R12 2.02850 0.00250 -0.00155 0.00738 0.00583 2.03433 R13 2.49232 -0.00261 0.01635 -0.02886 -0.01251 2.47981 R14 2.01390 0.00616 0.00193 0.00962 0.01155 2.02545 R15 2.02677 0.00071 -0.00114 0.00313 0.00200 2.02877 A1 2.05862 -0.00396 0.00852 -0.02938 -0.02086 2.03776 A2 2.10811 0.00239 -0.00327 0.01532 0.01205 2.12016 A3 2.11646 0.00157 -0.00526 0.01405 0.00878 2.12525 A4 2.08602 0.00023 0.00199 0.00061 0.00260 2.08863 A5 2.14545 0.00421 -0.01216 0.03121 0.01904 2.16449 A6 2.05156 -0.00444 0.01021 -0.03172 -0.02152 2.03004 A7 1.89246 0.00268 0.00433 0.01317 0.01752 1.90998 A8 1.90505 0.00188 0.00133 0.01324 0.01457 1.91962 A9 1.92850 -0.00236 -0.00426 0.00029 -0.00392 1.92458 A10 1.90107 -0.00130 0.00228 -0.01491 -0.01282 1.88825 A11 1.92463 -0.00102 -0.00333 -0.00814 -0.01151 1.91311 A12 1.91173 0.00018 -0.00026 -0.00353 -0.00383 1.90791 A13 1.89664 0.00473 0.00334 -0.00283 0.00037 1.89700 A14 1.86062 0.00624 0.01192 0.01896 0.03113 1.89175 A15 2.06119 -0.01699 -0.03587 -0.01382 -0.04964 2.01155 A16 1.87491 -0.00325 0.00851 -0.00462 0.00423 1.87914 A17 1.89006 0.00493 0.00490 -0.00927 -0.00434 1.88572 A18 1.87258 0.00508 0.00907 0.01271 0.02208 1.89466 A19 2.00515 0.00016 0.02126 -0.03422 -0.01316 1.99199 A20 2.24351 -0.00995 -0.03553 0.01524 -0.02049 2.22302 A21 2.03422 0.00980 0.01434 0.01974 0.03387 2.06810 A22 2.14639 -0.00096 -0.01239 0.01145 -0.00105 2.14534 A23 2.09354 0.00293 0.00020 0.01352 0.01361 2.10715 A24 2.04317 -0.00196 0.01221 -0.02466 -0.01257 2.03060 D1 3.13363 -0.00012 0.00190 -0.00595 -0.00412 3.12952 D2 -0.02722 -0.00023 0.00649 0.00012 0.00667 -0.02054 D3 -0.00616 0.00015 0.00147 0.00088 0.00228 -0.00388 D4 3.11617 0.00005 0.00606 0.00695 0.01307 3.12925 D5 2.59255 0.00003 0.00606 -0.04891 -0.04278 2.54977 D6 0.52384 -0.00102 -0.00006 -0.04611 -0.04615 0.47770 D7 -1.57946 -0.00097 0.00206 -0.05038 -0.04827 -1.62772 D8 -0.56794 -0.00003 0.01057 -0.04263 -0.03209 -0.60003 D9 -2.63665 -0.00107 0.00445 -0.03983 -0.03545 -2.67210 D10 1.54324 -0.00103 0.00657 -0.04410 -0.03758 1.50566 D11 -1.02208 -0.00123 -0.00598 0.06291 0.05695 -0.96513 D12 0.99387 0.00053 0.01271 0.06594 0.07865 1.07252 D13 3.10080 0.00090 0.00972 0.08860 0.09831 -3.08408 D14 1.06986 -0.00006 -0.00540 0.07426 0.06883 1.13869 D15 3.08581 0.00170 0.01329 0.07729 0.09053 -3.10684 D16 -1.09045 0.00207 0.01031 0.09995 0.11019 -0.98026 D17 -3.12138 -0.00219 -0.00482 0.04858 0.04382 -3.07756 D18 -1.10543 -0.00043 0.01387 0.05161 0.06552 -1.03991 D19 1.00150 -0.00006 0.01089 0.07426 0.08518 1.08668 D20 -2.59476 -0.00142 -0.00554 -0.11699 -0.12260 -2.71736 D21 0.57466 -0.00188 -0.01217 -0.15199 -0.16380 0.41086 D22 1.52485 0.00074 0.01095 -0.09462 -0.08407 1.44078 D23 -1.58892 0.00028 0.00432 -0.12962 -0.12526 -1.71418 D24 -0.49401 -0.00057 -0.00705 -0.09112 -0.09834 -0.59235 D25 2.67541 -0.00102 -0.01368 -0.12611 -0.13954 2.53588 D26 -0.00632 -0.00083 0.00151 -0.00837 -0.00656 -0.01288 D27 3.12084 0.00016 0.00494 0.01798 0.02324 -3.13911 D28 -3.11970 -0.00116 -0.00522 -0.04313 -0.04866 3.11483 D29 0.00747 -0.00016 -0.00178 -0.01678 -0.01887 -0.01140 Item Value Threshold Converged? Maximum Force 0.018249 0.000450 NO RMS Force 0.004197 0.000300 NO Maximum Displacement 0.337388 0.001800 NO RMS Displacement 0.108596 0.001200 NO Predicted change in Energy=-2.045474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093014 5.484990 0.799927 2 1 0 -1.972868 4.982498 1.158527 3 1 0 -1.060012 6.550419 0.925617 4 6 0 -0.112192 4.825791 0.228290 5 1 0 0.750227 5.359440 -0.130067 6 6 0 -0.098508 3.321827 0.038556 7 1 0 0.410142 3.079824 -0.887164 8 1 0 -1.113384 2.947296 -0.025206 9 6 0 0.626727 2.637650 1.224773 10 1 0 1.621391 3.067645 1.320028 11 1 0 0.081890 2.863483 2.135159 12 6 0 0.774916 1.128293 1.111201 13 1 0 0.885544 0.624557 2.056141 14 6 0 0.766776 0.407447 0.014687 15 1 0 0.637106 0.832314 -0.960751 16 1 0 0.878610 -0.659387 0.058644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.073324 1.829188 0.000000 4 C 1.312754 2.086148 2.087814 0.000000 5 H 2.068379 3.036085 2.410367 1.075625 0.000000 6 C 2.499600 2.743244 3.483557 1.515947 2.213741 7 H 3.300087 3.672023 4.182410 2.136697 2.426005 8 H 2.668549 2.506389 3.726850 2.143686 3.049997 9 C 3.353409 3.501513 4.271340 2.515341 3.042858 10 H 3.671792 4.075714 4.413071 2.699682 2.848513 11 H 3.167892 3.109029 4.044802 2.743076 3.436237 12 C 4.750459 4.733651 5.727203 3.903586 4.409530 13 H 5.395977 5.288466 6.338699 4.689017 5.216984 14 C 5.464144 5.453908 6.473256 4.509986 4.954135 15 H 5.266944 5.341099 6.255823 4.233572 4.604096 16 H 6.495396 6.416505 7.516062 5.576526 6.023152 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.083657 1.755468 0.000000 9 C 1.549572 2.168572 2.164790 0.000000 10 H 2.159822 2.517731 3.050104 1.087807 0.000000 11 H 2.153686 3.047784 2.470401 1.084736 1.753905 12 C 2.593266 2.816912 2.857599 1.520861 2.126314 13 H 3.509169 3.862303 3.704434 2.193331 2.655562 14 C 3.040214 2.842908 3.160289 2.541206 3.083980 15 H 2.781622 2.260140 2.900450 2.834759 3.341777 16 H 4.099418 3.885320 4.121072 3.506245 4.004195 11 12 13 14 15 11 H 0.000000 12 C 2.130648 0.000000 13 H 2.380103 1.076522 0.000000 14 C 3.316260 1.312260 2.056399 0.000000 15 H 3.744138 2.097517 3.034225 1.071823 0.000000 16 H 4.166208 2.077120 2.374564 1.073580 1.822816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780119 0.154501 -0.392205 2 1 0 2.585785 0.385981 -1.423654 3 1 0 3.781486 0.315899 -0.041151 4 6 0 1.838469 -0.311398 0.394915 5 1 0 2.067878 -0.543840 1.419762 6 6 0 0.405724 -0.543985 -0.042393 7 1 0 0.005698 -1.406683 0.477204 8 1 0 0.371219 -0.744200 -1.106835 9 6 0 -0.460798 0.701277 0.273260 10 1 0 -0.366967 0.931928 1.332184 11 1 0 -0.064805 1.543794 -0.283521 12 6 0 -1.940478 0.560697 -0.048926 13 1 0 -2.443681 1.496180 -0.223735 14 6 0 -2.632763 -0.549980 -0.144654 15 1 0 -2.198646 -1.520484 -0.008751 16 1 0 -3.679603 -0.525247 -0.381485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0170941 1.5361604 1.4605046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3721715837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 0.061359 0.002339 -0.001541 Ang= 7.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688802123 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002884786 0.002122424 0.000993731 2 1 -0.000630159 0.000860712 0.000125722 3 1 -0.000520988 -0.000103031 0.000830953 4 6 0.001643861 -0.003523688 -0.003885109 5 1 0.001255659 -0.000507436 0.001044136 6 6 0.001266247 0.001243331 0.002230250 7 1 -0.000531910 0.000016872 -0.000143707 8 1 0.000467812 -0.000884350 -0.000007593 9 6 0.001677028 -0.003724750 -0.003683457 10 1 -0.000908799 0.001140736 0.002314947 11 1 0.001274263 0.001328639 -0.000465230 12 6 -0.003674333 0.004389218 0.005916185 13 1 0.002125736 0.000088969 0.000144682 14 6 -0.001348596 -0.002424405 -0.003289454 15 1 0.000390797 -0.000057119 -0.000947273 16 1 0.000398167 0.000033879 -0.001178782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916185 RMS 0.002006685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873155 RMS 0.001322992 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.65D-03 DEPred=-2.05D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2600D+00 Trust test= 1.29D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00249 0.01252 0.01307 Eigenvalues --- 0.02677 0.02682 0.02683 0.02739 0.03793 Eigenvalues --- 0.04213 0.05330 0.05413 0.08833 0.09642 Eigenvalues --- 0.12504 0.13025 0.15398 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16336 0.21461 0.21998 Eigenvalues --- 0.22163 0.24173 0.28184 0.28530 0.30561 Eigenvalues --- 0.37071 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37827 Eigenvalues --- 0.53928 0.56680 RFO step: Lambda=-1.93379964D-03 EMin= 1.92668751D-03 Quartic linear search produced a step of 0.16433. Iteration 1 RMS(Cart)= 0.14266009 RMS(Int)= 0.00868568 Iteration 2 RMS(Cart)= 0.01157162 RMS(Int)= 0.00012092 Iteration 3 RMS(Cart)= 0.00006905 RMS(Int)= 0.00010707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00016 0.00052 0.00082 0.00135 2.03246 R2 2.02829 -0.00002 0.00020 0.00020 0.00040 2.02869 R3 2.48075 0.00531 -0.00078 0.00724 0.00645 2.48720 R4 2.03264 0.00041 0.00059 0.00162 0.00221 2.03485 R5 2.86472 -0.00124 -0.00211 -0.00653 -0.00863 2.85609 R6 2.04776 -0.00013 0.00188 0.00067 0.00255 2.05031 R7 2.04782 -0.00013 0.00095 0.00068 0.00163 2.04945 R8 2.92827 -0.00128 -0.00171 -0.00411 -0.00582 2.92245 R9 2.05566 -0.00018 0.00106 0.00088 0.00193 2.05759 R10 2.04985 -0.00075 0.00093 -0.00104 -0.00010 2.04975 R11 2.87401 -0.00227 -0.00774 -0.00998 -0.01772 2.85629 R12 2.03433 0.00030 0.00096 0.00139 0.00234 2.03668 R13 2.47981 0.00587 -0.00206 0.00834 0.00628 2.48610 R14 2.02545 0.00079 0.00190 0.00242 0.00432 2.02978 R15 2.02877 -0.00004 0.00033 0.00016 0.00049 2.02926 A1 2.03776 -0.00126 -0.00343 -0.01050 -0.01394 2.02382 A2 2.12016 0.00083 0.00198 0.00650 0.00847 2.12863 A3 2.12525 0.00043 0.00144 0.00406 0.00549 2.13074 A4 2.08863 0.00013 0.00043 0.00138 0.00157 2.09019 A5 2.16449 0.00102 0.00313 0.00764 0.01053 2.17502 A6 2.03004 -0.00115 -0.00354 -0.00931 -0.01308 2.01696 A7 1.90998 -0.00020 0.00288 -0.00128 0.00162 1.91160 A8 1.91962 0.00009 0.00239 0.00609 0.00845 1.92808 A9 1.92458 0.00101 -0.00064 0.00706 0.00640 1.93098 A10 1.88825 -0.00010 -0.00211 -0.00635 -0.00852 1.87973 A11 1.91311 -0.00053 -0.00189 -0.00578 -0.00769 1.90542 A12 1.90791 -0.00030 -0.00063 -0.00003 -0.00073 1.90717 A13 1.89700 0.00073 0.00006 0.00534 0.00531 1.90231 A14 1.89175 0.00071 0.00512 -0.00137 0.00383 1.89558 A15 2.01155 -0.00273 -0.00816 -0.00592 -0.01407 1.99749 A16 1.87914 -0.00156 0.00070 -0.02144 -0.02079 1.85835 A17 1.88572 0.00174 -0.00071 0.01688 0.01607 1.90178 A18 1.89466 0.00112 0.00363 0.00495 0.00866 1.90332 A19 1.99199 0.00125 -0.00216 0.00237 -0.00018 1.99182 A20 2.22302 -0.00255 -0.00337 -0.00728 -0.01104 2.21199 A21 2.06810 0.00130 0.00557 0.00554 0.01071 2.07881 A22 2.14534 -0.00014 -0.00017 0.00101 0.00073 2.14607 A23 2.10715 0.00124 0.00224 0.00888 0.01100 2.11815 A24 2.03060 -0.00108 -0.00207 -0.00950 -0.01168 2.01892 D1 3.12952 0.00007 -0.00068 0.01320 0.01260 -3.14107 D2 -0.02054 -0.00053 0.00110 -0.03045 -0.02944 -0.04998 D3 -0.00388 -0.00016 0.00038 0.00468 0.00514 0.00126 D4 3.12925 -0.00075 0.00215 -0.03897 -0.03690 3.09234 D5 2.54977 -0.00041 -0.00703 -0.13639 -0.14347 2.40629 D6 0.47770 -0.00022 -0.00758 -0.13151 -0.13913 0.33856 D7 -1.62772 -0.00056 -0.00793 -0.13992 -0.14793 -1.77566 D8 -0.60003 -0.00098 -0.00527 -0.17866 -0.18387 -0.78390 D9 -2.67210 -0.00079 -0.00583 -0.17378 -0.17953 -2.85163 D10 1.50566 -0.00113 -0.00617 -0.18219 -0.18833 1.31733 D11 -0.96513 0.00060 0.00936 -0.05175 -0.04238 -1.00751 D12 1.07252 -0.00046 0.01292 -0.07505 -0.06210 1.01043 D13 -3.08408 -0.00034 0.01616 -0.07371 -0.05758 3.14152 D14 1.13869 0.00066 0.01131 -0.05258 -0.04128 1.09741 D15 -3.10684 -0.00041 0.01488 -0.07588 -0.06100 3.11535 D16 -0.98026 -0.00029 0.01811 -0.07453 -0.05648 -1.03674 D17 -3.07756 0.00004 0.00720 -0.06373 -0.05650 -3.13406 D18 -1.03991 -0.00103 0.01077 -0.08703 -0.07622 -1.11613 D19 1.08668 -0.00091 0.01400 -0.08569 -0.07171 1.01497 D20 -2.71736 -0.00087 -0.02015 -0.16418 -0.18426 -2.90162 D21 0.41086 -0.00010 -0.02692 -0.10693 -0.13384 0.27702 D22 1.44078 -0.00128 -0.01381 -0.17987 -0.19366 1.24712 D23 -1.71418 -0.00051 -0.02058 -0.12262 -0.14324 -1.85743 D24 -0.59235 -0.00097 -0.01616 -0.16625 -0.18241 -0.77476 D25 2.53588 -0.00020 -0.02293 -0.10900 -0.13199 2.40388 D26 -0.01288 0.00000 -0.00108 -0.01481 -0.01593 -0.02881 D27 -3.13911 -0.00083 0.00382 -0.04593 -0.04215 3.10193 D28 3.11483 0.00079 -0.00800 0.04461 0.03665 -3.13170 D29 -0.01140 -0.00003 -0.00310 0.01349 0.01043 -0.00096 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.551667 0.001800 NO RMS Displacement 0.142980 0.001200 NO Predicted change in Energy=-1.403335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164023 5.466374 0.710773 2 1 0 -2.097741 4.966639 0.898400 3 1 0 -1.152515 6.524356 0.892485 4 6 0 -0.100804 4.818860 0.283464 5 1 0 0.816472 5.354719 0.107551 6 6 0 -0.034862 3.324479 0.067260 7 1 0 0.493636 3.114719 -0.856788 8 1 0 -1.032961 2.909787 -0.022283 9 6 0 0.700609 2.635921 1.240552 10 1 0 1.698990 3.060856 1.331213 11 1 0 0.180358 2.873360 2.162231 12 6 0 0.815719 1.134343 1.111698 13 1 0 1.112018 0.635727 2.020081 14 6 0 0.631728 0.421703 0.021259 15 1 0 0.345176 0.855238 -0.918768 16 1 0 0.771550 -0.642991 0.019235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075532 0.000000 3 H 1.073535 1.822078 0.000000 4 C 1.316169 2.094694 2.094211 0.000000 5 H 2.073331 3.044452 2.420967 1.076794 0.000000 6 C 2.505360 2.764590 3.488461 1.511379 2.201879 7 H 3.276486 3.636692 4.170778 2.134861 2.460035 8 H 2.662834 2.492399 3.730442 2.146382 3.068379 9 C 3.430595 3.657879 4.321475 2.514657 2.947707 10 H 3.790554 4.270188 4.507704 2.725365 2.745541 11 H 3.261566 3.341979 4.088836 2.719152 3.283823 12 C 4.779812 4.818738 5.742320 3.886084 4.338189 13 H 5.498164 5.506136 6.409020 4.688857 5.100393 14 C 5.398968 5.373623 6.417549 4.465461 4.937228 15 H 5.118170 5.116011 6.136988 4.165880 4.639050 16 H 6.445852 6.361896 7.472313 5.537385 5.998529 6 7 8 9 10 6 C 0.000000 7 H 1.084976 0.000000 8 H 1.084522 1.751826 0.000000 9 C 1.546494 2.161231 2.162179 0.000000 10 H 2.161785 2.498625 3.052593 1.088831 0.000000 11 H 2.153772 3.044811 2.499114 1.084680 1.741260 12 C 2.571193 2.810794 2.802808 1.511486 2.130682 13 H 3.515428 3.847620 3.734105 2.185795 2.588499 14 C 2.978685 2.835907 2.993935 2.528671 3.133712 15 H 2.685858 2.265202 2.631373 2.821316 3.429282 16 H 4.048880 3.868468 3.984999 3.499702 4.037315 11 12 13 14 15 11 H 0.000000 12 C 2.128728 0.000000 13 H 2.428003 1.077762 0.000000 14 C 3.286049 1.315586 2.066828 0.000000 15 H 3.686806 2.102879 3.045171 1.074111 0.000000 16 H 4.160128 2.086707 2.398838 1.073838 1.818333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783182 -0.045202 -0.456989 2 1 0 2.606200 -0.288468 -1.489592 3 1 0 3.782616 0.259681 -0.210707 4 6 0 1.831268 -0.118112 0.449017 5 1 0 2.047728 0.134268 1.473192 6 6 0 0.393453 -0.480630 0.156550 7 1 0 0.026588 -1.155593 0.922715 8 1 0 0.317577 -0.991712 -0.796983 9 6 0 -0.493223 0.786126 0.128711 10 1 0 -0.407724 1.299637 1.085033 11 1 0 -0.102735 1.465529 -0.621264 12 6 0 -1.953494 0.521384 -0.157836 13 1 0 -2.520461 1.403474 -0.406907 14 6 0 -2.570645 -0.638592 -0.091909 15 1 0 -2.068481 -1.554270 0.159248 16 1 0 -3.624556 -0.722389 -0.280000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6246573 1.5481884 1.4749150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6790574154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990423 0.138014 0.000627 -0.003874 Ang= 15.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690136886 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209588 0.000143319 -0.000360650 2 1 0.000701255 -0.000344234 -0.000133161 3 1 0.000446753 0.000049821 -0.000714365 4 6 0.000603713 -0.000642199 0.001559452 5 1 -0.000143091 0.000156887 0.000294304 6 6 -0.000407892 0.000746217 -0.000713461 7 1 -0.000127128 0.000526404 0.000035991 8 1 0.000282392 0.000549143 0.000708321 9 6 -0.001586486 0.001512194 -0.001729735 10 1 -0.000320710 -0.000870114 0.000396094 11 1 -0.000695250 0.000288004 -0.000061356 12 6 0.003942071 -0.000259515 0.001870650 13 1 -0.000212696 -0.000580274 -0.001037393 14 6 -0.000572937 -0.001225167 -0.001993366 15 1 0.000020413 -0.000216677 0.001218655 16 1 -0.000720821 0.000166191 0.000660020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942071 RMS 0.000989211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142780 RMS 0.000729957 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.33D-03 DEPred=-1.40D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.4270D+00 1.8110D+00 Trust test= 9.51D-01 RLast= 6.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00233 0.00251 0.01267 0.01638 Eigenvalues --- 0.02678 0.02681 0.02700 0.03012 0.03904 Eigenvalues --- 0.04179 0.05324 0.05425 0.08894 0.09602 Eigenvalues --- 0.12559 0.13022 0.15747 0.15999 0.16000 Eigenvalues --- 0.16006 0.16021 0.16341 0.21542 0.21955 Eigenvalues --- 0.22149 0.25405 0.28121 0.28494 0.32754 Eigenvalues --- 0.37083 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37427 0.38683 Eigenvalues --- 0.54292 0.55279 RFO step: Lambda=-1.16790979D-03 EMin= 1.35258644D-03 Quartic linear search produced a step of 0.28461. Iteration 1 RMS(Cart)= 0.15015279 RMS(Int)= 0.01176863 Iteration 2 RMS(Cart)= 0.01682099 RMS(Int)= 0.00016869 Iteration 3 RMS(Cart)= 0.00022989 RMS(Int)= 0.00010227 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 -0.00047 0.00038 -0.00077 -0.00039 2.03207 R2 2.02869 -0.00007 0.00011 0.00010 0.00021 2.02890 R3 2.48720 -0.00042 0.00184 -0.00270 -0.00086 2.48634 R4 2.03485 -0.00009 0.00063 0.00050 0.00112 2.03597 R5 2.85609 -0.00055 -0.00246 -0.00510 -0.00756 2.84853 R6 2.05031 -0.00019 0.00073 0.00118 0.00191 2.05221 R7 2.04945 -0.00053 0.00047 -0.00027 0.00020 2.04965 R8 2.92245 -0.00006 -0.00166 -0.00101 -0.00266 2.91979 R9 2.05759 -0.00060 0.00055 -0.00019 0.00037 2.05796 R10 2.04975 0.00034 -0.00003 0.00214 0.00211 2.05186 R11 2.85629 0.00223 -0.00504 0.00245 -0.00260 2.85370 R12 2.03668 -0.00066 0.00067 -0.00096 -0.00029 2.03639 R13 2.48610 0.00096 0.00179 -0.00049 0.00129 2.48739 R14 2.02978 -0.00116 0.00123 -0.00205 -0.00082 2.02896 R15 2.02926 -0.00026 0.00014 -0.00038 -0.00024 2.02902 A1 2.02382 0.00085 -0.00397 0.00131 -0.00268 2.02114 A2 2.12863 -0.00042 0.00241 -0.00045 0.00194 2.13057 A3 2.13074 -0.00043 0.00156 -0.00087 0.00067 2.13140 A4 2.09019 -0.00010 0.00045 -0.00005 0.00020 2.09039 A5 2.17502 -0.00032 0.00300 0.00312 0.00592 2.18094 A6 2.01696 0.00045 -0.00372 -0.00134 -0.00525 2.01171 A7 1.91160 -0.00022 0.00046 -0.00150 -0.00104 1.91056 A8 1.92808 -0.00034 0.00241 -0.00201 0.00039 1.92847 A9 1.93098 0.00016 0.00182 0.00044 0.00225 1.93324 A10 1.87973 0.00027 -0.00242 0.00263 0.00020 1.87994 A11 1.90542 0.00001 -0.00219 -0.00065 -0.00284 1.90258 A12 1.90717 0.00012 -0.00021 0.00116 0.00092 1.90810 A13 1.90231 -0.00051 0.00151 -0.00131 0.00022 1.90253 A14 1.89558 -0.00111 0.00109 -0.00237 -0.00132 1.89426 A15 1.99749 0.00314 -0.00400 0.01446 0.01044 2.00793 A16 1.85835 0.00048 -0.00592 -0.00401 -0.00994 1.84842 A17 1.90178 -0.00146 0.00457 -0.00899 -0.00442 1.89736 A18 1.90332 -0.00070 0.00247 0.00100 0.00344 1.90676 A19 1.99182 0.00063 -0.00005 0.00175 0.00129 1.99311 A20 2.21199 0.00081 -0.00314 0.00547 0.00192 2.21390 A21 2.07881 -0.00141 0.00305 -0.00532 -0.00268 2.07613 A22 2.14607 -0.00011 0.00021 0.00081 0.00087 2.14694 A23 2.11815 -0.00042 0.00313 -0.00036 0.00262 2.12077 A24 2.01892 0.00053 -0.00332 -0.00012 -0.00360 2.01532 D1 -3.14107 -0.00018 0.00359 -0.01850 -0.01491 3.12721 D2 -0.04998 0.00040 -0.00838 0.02461 0.01623 -0.03375 D3 0.00126 0.00019 0.00146 -0.00402 -0.00256 -0.00130 D4 3.09234 0.00077 -0.01050 0.03909 0.02859 3.12093 D5 2.40629 -0.00068 -0.04083 -0.14307 -0.18391 2.22238 D6 0.33856 -0.00067 -0.03960 -0.14416 -0.18375 0.15481 D7 -1.77566 -0.00071 -0.04210 -0.14457 -0.18668 -1.96234 D8 -0.78390 -0.00013 -0.05233 -0.10156 -0.15389 -0.93779 D9 -2.85163 -0.00012 -0.05110 -0.10265 -0.15374 -3.00537 D10 1.31733 -0.00016 -0.05360 -0.10306 -0.15666 1.16067 D11 -1.00751 0.00000 -0.01206 -0.00500 -0.01705 -1.02456 D12 1.01043 -0.00032 -0.01767 -0.01175 -0.02942 0.98101 D13 3.14152 0.00010 -0.01639 -0.00236 -0.01875 3.12277 D14 1.09741 -0.00017 -0.01175 -0.00700 -0.01875 1.07866 D15 3.11535 -0.00048 -0.01736 -0.01375 -0.03112 3.08423 D16 -1.03674 -0.00007 -0.01608 -0.00437 -0.02045 -1.05719 D17 -3.13406 0.00023 -0.01608 -0.00354 -0.01962 3.12951 D18 -1.11613 -0.00008 -0.02169 -0.01029 -0.03198 -1.14811 D19 1.01497 0.00033 -0.02041 -0.00090 -0.02131 0.99366 D20 -2.90162 -0.00005 -0.05244 -0.13050 -0.18293 -3.08455 D21 0.27702 -0.00083 -0.03809 -0.19174 -0.22989 0.04713 D22 1.24712 -0.00047 -0.05512 -0.13204 -0.18711 1.06001 D23 -1.85743 -0.00124 -0.04077 -0.19328 -0.23407 -2.09150 D24 -0.77476 0.00015 -0.05192 -0.12286 -0.17473 -0.94949 D25 2.40388 -0.00062 -0.03757 -0.18410 -0.22170 2.18219 D26 -0.02881 0.00017 -0.00453 0.02077 0.01619 -0.01262 D27 3.10193 0.00114 -0.01200 0.05866 0.04660 -3.13466 D28 -3.13170 -0.00068 0.01043 -0.04335 -0.03286 3.11863 D29 -0.00096 0.00030 0.00297 -0.00546 -0.00244 -0.00340 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.603987 0.001800 NO RMS Displacement 0.155627 0.001200 NO Predicted change in Energy=-8.827131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217472 5.459168 0.619741 2 1 0 -2.169815 4.959885 0.610349 3 1 0 -1.243582 6.511520 0.830920 4 6 0 -0.092533 4.822753 0.373584 5 1 0 0.839855 5.362553 0.379661 6 6 0 0.021087 3.345682 0.095118 7 1 0 0.570089 3.192846 -0.829329 8 1 0 -0.962595 2.905843 -0.028698 9 6 0 0.761598 2.626803 1.244962 10 1 0 1.752720 3.064049 1.356622 11 1 0 0.239006 2.832926 2.174140 12 6 0 0.907223 1.133207 1.076427 13 1 0 1.375991 0.638178 1.910959 14 6 0 0.517308 0.413424 0.045676 15 1 0 0.025560 0.835809 -0.810221 16 1 0 0.658909 -0.650558 0.018454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075327 0.000000 3 H 1.073649 1.820475 0.000000 4 C 1.315715 2.095224 2.094278 0.000000 5 H 2.073539 3.045237 2.421666 1.077390 0.000000 6 C 2.505211 2.769687 3.487595 1.507379 2.195248 7 H 3.229767 3.564011 4.130305 2.131352 2.498411 8 H 2.646678 2.466749 3.717364 2.143217 3.074248 9 C 3.511397 3.799893 4.391264 2.512178 2.870401 10 H 3.886082 4.420113 4.597743 2.732099 2.659116 11 H 3.381513 3.573768 4.187404 2.703947 3.159143 12 C 4.841160 4.932429 5.797627 3.886676 4.286885 13 H 5.624522 5.739467 6.521103 4.693693 4.995202 14 C 5.366428 5.311289 6.395632 4.463363 4.970861 15 H 4.996536 4.883206 6.042992 4.160656 4.750822 16 H 6.419588 6.311030 7.454860 5.536056 6.026668 6 7 8 9 10 6 C 0.000000 7 H 1.085985 0.000000 8 H 1.084628 1.752855 0.000000 9 C 1.545084 2.158648 2.161692 0.000000 10 H 2.160848 2.488691 3.052388 1.089025 0.000000 11 H 2.152380 3.043022 2.510310 1.085799 1.735824 12 C 2.577450 2.826247 2.803526 1.510112 2.126387 13 H 3.530386 3.832099 3.791248 2.185329 2.516757 14 C 2.974360 2.914379 2.899620 2.529231 3.204783 15 H 2.668168 2.419194 2.423277 2.823684 3.555748 16 H 4.047546 3.936798 3.908899 3.500852 4.097001 11 12 13 14 15 11 H 0.000000 12 C 2.130852 0.000000 13 H 2.485744 1.077609 0.000000 14 C 3.234471 1.316271 2.065704 0.000000 15 H 3.597283 2.103620 3.044264 1.073678 0.000000 16 H 4.118005 2.088729 2.399296 1.073709 1.815798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796213 -0.249336 -0.423158 2 1 0 2.629317 -0.927584 -1.240748 3 1 0 3.799178 0.119392 -0.319122 4 6 0 1.834592 0.095418 0.406019 5 1 0 2.046298 0.767709 1.220865 6 6 0 0.401953 -0.362417 0.305409 7 1 0 0.089598 -0.785409 1.255607 8 1 0 0.302488 -1.135668 -0.448652 9 6 0 -0.527419 0.819943 -0.048960 10 1 0 -0.432684 1.587641 0.717617 11 1 0 -0.173127 1.273473 -0.969693 12 6 0 -1.987017 0.463006 -0.199316 13 1 0 -2.614179 1.285884 -0.500615 14 6 0 -2.533747 -0.719637 -0.012202 15 1 0 -1.967799 -1.587976 0.267931 16 1 0 -3.586542 -0.879331 -0.149936 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3945998 1.5491899 1.4624217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5228194115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991121 0.132878 -0.000685 -0.004716 Ang= 15.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690827329 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001803771 0.000704745 -0.000659879 2 1 0.000850793 -0.000713971 0.000470006 3 1 0.000874220 -0.000068381 -0.000186296 4 6 0.000525380 0.000900430 0.000049203 5 1 -0.000432388 0.000166355 0.000602528 6 6 -0.000029700 -0.002051932 -0.000566817 7 1 0.000029153 -0.000168715 0.000066601 8 1 -0.000029819 0.001345175 0.000486245 9 6 0.000849903 0.002964726 -0.000482173 10 1 -0.000291855 -0.000640975 -0.000537719 11 1 -0.001026895 -0.001049179 0.000186277 12 6 0.000060251 -0.001443707 0.001360737 13 1 0.000558383 -0.000005492 -0.000990602 14 6 -0.001985118 -0.000737713 -0.000959425 15 1 0.001173535 0.000551077 0.000447755 16 1 0.000677930 0.000247557 0.000713558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964726 RMS 0.000924132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356023 RMS 0.000520687 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -6.90D-04 DEPred=-8.83D-04 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 2.4000D+00 1.9911D+00 Trust test= 7.82D-01 RLast= 6.64D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00316 0.01268 0.01670 Eigenvalues --- 0.02677 0.02682 0.02714 0.03243 0.03907 Eigenvalues --- 0.04156 0.05366 0.05408 0.08912 0.09690 Eigenvalues --- 0.12615 0.13115 0.15734 0.15987 0.16000 Eigenvalues --- 0.16000 0.16020 0.16271 0.21533 0.21845 Eigenvalues --- 0.22195 0.25017 0.28254 0.28473 0.31695 Eigenvalues --- 0.37011 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38024 Eigenvalues --- 0.54209 0.55263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.75707698D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01402 -0.01402 Iteration 1 RMS(Cart)= 0.05692436 RMS(Int)= 0.00122983 Iteration 2 RMS(Cart)= 0.00160757 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 -0.00043 -0.00001 -0.00108 -0.00108 2.03099 R2 2.02890 -0.00012 0.00000 -0.00020 -0.00020 2.02870 R3 2.48634 -0.00004 -0.00001 -0.00145 -0.00146 2.48488 R4 2.03597 -0.00029 0.00002 -0.00042 -0.00040 2.03557 R5 2.84853 0.00102 -0.00011 0.00156 0.00146 2.84999 R6 2.05221 -0.00002 0.00003 0.00085 0.00087 2.05309 R7 2.04965 -0.00057 0.00000 -0.00111 -0.00111 2.04854 R8 2.91979 -0.00013 -0.00004 -0.00084 -0.00088 2.91891 R9 2.05796 -0.00058 0.00001 -0.00099 -0.00098 2.05698 R10 2.05186 0.00045 0.00003 0.00212 0.00215 2.05401 R11 2.85370 0.00136 -0.00004 0.00315 0.00311 2.85681 R12 2.03639 -0.00052 0.00000 -0.00124 -0.00124 2.03514 R13 2.48739 -0.00015 0.00002 -0.00148 -0.00146 2.48593 R14 2.02896 -0.00068 -0.00001 -0.00177 -0.00178 2.02718 R15 2.02902 -0.00017 0.00000 -0.00040 -0.00040 2.02861 A1 2.02114 0.00121 -0.00004 0.00622 0.00614 2.02729 A2 2.13057 -0.00061 0.00003 -0.00303 -0.00304 2.12753 A3 2.13140 -0.00059 0.00001 -0.00301 -0.00304 2.12836 A4 2.09039 -0.00020 0.00000 -0.00179 -0.00179 2.08860 A5 2.18094 -0.00059 0.00008 -0.00050 -0.00042 2.18052 A6 2.01171 0.00078 -0.00007 0.00235 0.00227 2.01397 A7 1.91056 0.00008 -0.00001 0.00115 0.00114 1.91170 A8 1.92847 -0.00090 0.00001 -0.00910 -0.00909 1.91938 A9 1.93324 0.00038 0.00003 0.00129 0.00132 1.93456 A10 1.87994 0.00025 0.00000 0.00334 0.00333 1.88327 A11 1.90258 -0.00031 -0.00004 -0.00076 -0.00081 1.90177 A12 1.90810 0.00050 0.00001 0.00423 0.00424 1.91233 A13 1.90253 -0.00026 0.00000 -0.00031 -0.00029 1.90223 A14 1.89426 -0.00008 -0.00002 0.00071 0.00070 1.89496 A15 2.00793 0.00109 0.00015 0.00605 0.00621 2.01414 A16 1.84842 0.00066 -0.00014 0.00663 0.00647 1.85489 A17 1.89736 -0.00062 -0.00006 -0.00655 -0.00662 1.89074 A18 1.90676 -0.00080 0.00005 -0.00634 -0.00630 1.90046 A19 1.99311 0.00045 0.00002 0.00122 0.00117 1.99429 A20 2.21390 -0.00004 0.00003 0.00177 0.00173 2.21564 A21 2.07613 -0.00040 -0.00004 -0.00281 -0.00291 2.07322 A22 2.14694 -0.00037 0.00001 -0.00130 -0.00143 2.14551 A23 2.12077 -0.00076 0.00004 -0.00400 -0.00411 2.11667 A24 2.01532 0.00115 -0.00005 0.00581 0.00562 2.02094 D1 3.12721 0.00059 -0.00021 0.01978 0.01957 -3.13641 D2 -0.03375 0.00058 0.00023 0.02351 0.02373 -0.01002 D3 -0.00130 0.00008 -0.00004 0.00329 0.00325 0.00195 D4 3.12093 0.00006 0.00040 0.00701 0.00741 3.12834 D5 2.22238 -0.00009 -0.00258 -0.06836 -0.07094 2.15144 D6 0.15481 0.00010 -0.00258 -0.06767 -0.07024 0.08456 D7 -1.96234 -0.00018 -0.00262 -0.06775 -0.07037 -2.03271 D8 -0.93779 -0.00011 -0.00216 -0.06482 -0.06698 -1.00477 D9 -3.00537 0.00007 -0.00216 -0.06413 -0.06628 -3.07165 D10 1.16067 -0.00021 -0.00220 -0.06421 -0.06641 1.09426 D11 -1.02456 -0.00034 -0.00024 0.06402 0.06378 -0.96078 D12 0.98101 0.00027 -0.00041 0.07207 0.07166 1.05266 D13 3.12277 -0.00008 -0.00026 0.06857 0.06831 -3.09211 D14 1.07866 -0.00020 -0.00026 0.06576 0.06549 1.14415 D15 3.08423 0.00040 -0.00044 0.07381 0.07337 -3.12559 D16 -1.05719 0.00005 -0.00029 0.07031 0.07002 -0.98717 D17 3.12951 0.00022 -0.00027 0.07175 0.07148 -3.08220 D18 -1.14811 0.00082 -0.00045 0.07981 0.07936 -1.06875 D19 0.99366 0.00047 -0.00030 0.07630 0.07601 1.06966 D20 -3.08455 -0.00029 -0.00256 -0.07425 -0.07682 3.12182 D21 0.04713 0.00008 -0.00322 -0.05334 -0.05656 -0.00943 D22 1.06001 -0.00023 -0.00262 -0.07304 -0.07566 0.98435 D23 -2.09150 0.00014 -0.00328 -0.05213 -0.05540 -2.14690 D24 -0.94949 -0.00025 -0.00245 -0.07393 -0.07640 -1.02589 D25 2.18219 0.00012 -0.00311 -0.05303 -0.05614 2.12605 D26 -0.01262 0.00058 0.00023 0.01582 0.01606 0.00344 D27 -3.13466 -0.00048 0.00065 -0.01716 -0.01650 3.13203 D28 3.11863 0.00098 -0.00046 0.03763 0.03716 -3.12740 D29 -0.00340 -0.00008 -0.00003 0.00465 0.00460 0.00120 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.194183 0.001800 NO RMS Displacement 0.056899 0.001200 NO Predicted change in Energy=-1.724052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204921 5.493788 0.581952 2 1 0 -2.168424 5.018549 0.551827 3 1 0 -1.203618 6.548711 0.781019 4 6 0 -0.091830 4.820680 0.389520 5 1 0 0.854987 5.332550 0.432410 6 6 0 -0.014164 3.338505 0.121861 7 1 0 0.508988 3.165398 -0.814469 8 1 0 -1.012391 2.926577 0.026959 9 6 0 0.738772 2.613398 1.259032 10 1 0 1.716704 3.074119 1.386419 11 1 0 0.201342 2.777111 2.189515 12 6 0 0.935237 1.127430 1.062268 13 1 0 1.478748 0.643890 1.856377 14 6 0 0.526955 0.404098 0.042156 15 1 0 -0.007940 0.819058 -0.789985 16 1 0 0.724904 -0.649773 -0.008497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074755 0.000000 3 H 1.073542 1.823397 0.000000 4 C 1.314943 2.092305 2.091755 0.000000 5 H 2.071613 3.042017 2.416285 1.077178 0.000000 6 C 2.504961 2.765547 3.486361 1.508150 2.197289 7 H 3.210744 3.531214 4.114051 2.133198 2.524078 8 H 2.633564 2.447089 3.704731 2.136940 3.072491 9 C 3.540201 3.838837 4.414529 2.513572 2.844397 10 H 3.877868 4.423977 4.579037 2.704640 2.598692 11 H 3.455744 3.649912 4.264123 2.738998 3.169376 12 C 4.886314 5.003406 5.834732 3.891986 4.252787 13 H 5.687509 5.843061 6.574071 4.697229 4.939666 14 C 5.403306 5.368238 6.426280 4.473226 4.954749 15 H 5.016779 4.909569 6.060250 4.172679 4.755050 16 H 6.466544 6.388676 7.494045 5.545388 5.999959 6 7 8 9 10 6 C 0.000000 7 H 1.086448 0.000000 8 H 1.084043 1.754888 0.000000 9 C 1.544620 2.157988 2.163945 0.000000 10 H 2.159841 2.512135 3.052517 1.088505 0.000000 11 H 2.153324 3.044559 2.484378 1.086937 1.740546 12 C 2.583522 2.803060 2.846410 1.511760 2.122585 13 H 3.535292 3.798929 3.842292 2.187087 2.486665 14 C 2.984947 2.891177 2.955116 2.531138 3.217384 15 H 2.679387 2.402733 2.473450 2.824130 3.577211 16 H 4.058273 3.905348 3.976145 3.500730 4.098394 11 12 13 14 15 11 H 0.000000 12 C 2.128553 0.000000 13 H 2.508661 1.076952 0.000000 14 C 3.216887 1.315496 2.062719 0.000000 15 H 3.571441 2.101313 3.040421 1.072737 0.000000 16 H 4.104742 2.085480 2.391569 1.073496 1.818034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826401 -0.258485 -0.376885 2 1 0 2.688635 -0.962709 -1.177001 3 1 0 3.821873 0.122045 -0.247562 4 6 0 1.831772 0.117742 0.396577 5 1 0 2.009447 0.829631 1.185220 6 6 0 0.407283 -0.359871 0.265312 7 1 0 0.085043 -0.803560 1.203219 8 1 0 0.341392 -1.121243 -0.503531 9 6 0 -0.535315 0.812461 -0.085402 10 1 0 -0.417067 1.597124 0.659691 11 1 0 -0.217282 1.241052 -1.032290 12 6 0 -2.002623 0.460008 -0.175980 13 1 0 -2.644999 1.294218 -0.402414 14 6 0 -2.543334 -0.726045 0.001332 15 1 0 -1.968200 -1.599082 0.241727 16 1 0 -3.603942 -0.872344 -0.076781 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6876148 1.5361839 1.4446943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3030333231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006558 0.000652 -0.001354 Ang= 0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690930069 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001662408 0.000684559 0.000783213 2 1 0.000144771 -0.000138513 -0.000243132 3 1 0.000272652 -0.000082132 -0.000166307 4 6 0.001420569 0.000209671 -0.000123683 5 1 -0.000134238 0.000090237 -0.000203398 6 6 0.000147909 -0.001709627 -0.000029423 7 1 -0.000067207 0.000240482 0.000288944 8 1 0.000064839 0.000070155 -0.000178131 9 6 0.000213180 0.001317656 0.000508863 10 1 -0.000368987 -0.000200887 -0.000201249 11 1 0.000003318 -0.000132665 -0.000166336 12 6 0.001075565 0.000032113 0.000408359 13 1 -0.000566788 -0.000013865 0.000335374 14 6 0.000128097 -0.000581911 -0.001798577 15 1 -0.000515084 0.000238768 0.000384946 16 1 -0.000156188 -0.000024040 0.000400536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798577 RMS 0.000606183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346044 RMS 0.000354135 Search for a local minimum. Step number 6 out of a maximum of 78 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 5 6 DE= -1.03D-04 DEPred=-1.72D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 3.3485D+00 9.6794D-01 Trust test= 5.96D-01 RLast= 3.23D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00329 0.01283 0.01696 Eigenvalues --- 0.02676 0.02682 0.02687 0.03695 0.04078 Eigenvalues --- 0.04145 0.05179 0.05372 0.08826 0.09708 Eigenvalues --- 0.12489 0.13123 0.14709 0.15980 0.16000 Eigenvalues --- 0.16001 0.16021 0.16280 0.21447 0.21818 Eigenvalues --- 0.22144 0.25552 0.27911 0.28425 0.31948 Eigenvalues --- 0.36801 0.37210 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37404 0.38002 Eigenvalues --- 0.54319 0.55991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.02341082D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71412 0.27038 0.01550 Iteration 1 RMS(Cart)= 0.02134992 RMS(Int)= 0.00017852 Iteration 2 RMS(Cart)= 0.00023720 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 -0.00006 0.00032 -0.00061 -0.00029 2.03070 R2 2.02870 -0.00011 0.00005 -0.00037 -0.00031 2.02839 R3 2.48488 0.00135 0.00043 0.00198 0.00241 2.48729 R4 2.03557 -0.00008 0.00010 -0.00052 -0.00042 2.03515 R5 2.84999 0.00076 -0.00030 0.00348 0.00318 2.85317 R6 2.05309 -0.00032 -0.00028 -0.00072 -0.00100 2.05209 R7 2.04854 -0.00007 0.00031 -0.00083 -0.00052 2.04803 R8 2.91891 -0.00048 0.00029 -0.00139 -0.00110 2.91781 R9 2.05698 -0.00044 0.00028 -0.00157 -0.00130 2.05568 R10 2.05401 -0.00016 -0.00065 0.00009 -0.00056 2.05345 R11 2.85681 0.00037 -0.00085 0.00301 0.00216 2.85897 R12 2.03514 -0.00003 0.00036 -0.00067 -0.00031 2.03484 R13 2.48593 0.00116 0.00040 0.00163 0.00203 2.48795 R14 2.02718 0.00005 0.00052 -0.00065 -0.00013 2.02705 R15 2.02861 -0.00002 0.00012 -0.00025 -0.00013 2.02848 A1 2.02729 0.00035 -0.00171 0.00467 0.00296 2.03025 A2 2.12753 -0.00012 0.00084 -0.00216 -0.00132 2.12621 A3 2.12836 -0.00022 0.00086 -0.00251 -0.00164 2.12672 A4 2.08860 0.00008 0.00051 -0.00051 0.00000 2.08860 A5 2.18052 -0.00037 0.00003 -0.00249 -0.00246 2.17806 A6 2.01397 0.00029 -0.00057 0.00302 0.00245 2.01643 A7 1.91170 -0.00012 -0.00031 -0.00033 -0.00064 1.91106 A8 1.91938 -0.00013 0.00259 -0.00453 -0.00194 1.91744 A9 1.93456 0.00019 -0.00041 0.00094 0.00053 1.93509 A10 1.88327 0.00001 -0.00096 0.00134 0.00039 1.88366 A11 1.90177 0.00003 0.00027 0.00060 0.00088 1.90265 A12 1.91233 0.00002 -0.00123 0.00203 0.00080 1.91314 A13 1.90223 0.00023 0.00008 0.00138 0.00145 1.90369 A14 1.89496 0.00030 -0.00018 0.00030 0.00010 1.89506 A15 2.01414 -0.00100 -0.00194 -0.00228 -0.00422 2.00991 A16 1.85489 -0.00004 -0.00170 0.00464 0.00295 1.85784 A17 1.89074 0.00041 0.00196 0.00025 0.00222 1.89296 A18 1.90046 0.00017 0.00175 -0.00368 -0.00194 1.89852 A19 1.99429 0.00020 -0.00036 0.00173 0.00137 1.99565 A20 2.21564 -0.00060 -0.00053 -0.00212 -0.00265 2.21298 A21 2.07322 0.00041 0.00087 0.00046 0.00133 2.07455 A22 2.14551 -0.00029 0.00040 -0.00222 -0.00181 2.14370 A23 2.11667 -0.00013 0.00113 -0.00260 -0.00145 2.11521 A24 2.02094 0.00043 -0.00155 0.00488 0.00334 2.02427 D1 -3.13641 -0.00020 -0.00536 0.00284 -0.00252 -3.13893 D2 -0.01002 -0.00015 -0.00704 0.00389 -0.00315 -0.01316 D3 0.00195 0.00009 -0.00089 0.00334 0.00244 0.00440 D4 3.12834 0.00014 -0.00256 0.00438 0.00182 3.13016 D5 2.15144 -0.00002 0.02313 0.00354 0.02667 2.17811 D6 0.08456 0.00012 0.02293 0.00482 0.02775 0.11231 D7 -2.03271 0.00006 0.02301 0.00467 0.02769 -2.00502 D8 -1.00477 0.00003 0.02153 0.00452 0.02605 -0.97872 D9 -3.07165 0.00016 0.02133 0.00580 0.02713 -3.04453 D10 1.09426 0.00011 0.02141 0.00565 0.02707 1.12133 D11 -0.96078 -0.00015 -0.01797 -0.00378 -0.02175 -0.98253 D12 1.05266 0.00008 -0.02003 0.00262 -0.01741 1.03525 D13 -3.09211 -0.00017 -0.01924 -0.00358 -0.02281 -3.11492 D14 1.14415 -0.00017 -0.01843 -0.00321 -0.02164 1.12251 D15 -3.12559 0.00007 -0.02049 0.00319 -0.01730 3.14030 D16 -0.98717 -0.00018 -0.01970 -0.00300 -0.02270 -1.00987 D17 -3.08220 -0.00012 -0.02013 -0.00006 -0.02019 -3.10239 D18 -1.06875 0.00011 -0.02219 0.00634 -0.01585 -1.08461 D19 1.06966 -0.00014 -0.02140 0.00014 -0.02126 1.04841 D20 3.12182 0.00023 0.02480 0.00239 0.02718 -3.13418 D21 -0.00943 -0.00014 0.01973 -0.00581 0.01392 0.00449 D22 0.98435 0.00031 0.02453 0.00198 0.02651 1.01086 D23 -2.14690 -0.00007 0.01946 -0.00622 0.01324 -2.13366 D24 -1.02589 0.00005 0.02455 -0.00170 0.02286 -1.00303 D25 2.12605 -0.00032 0.01948 -0.00990 0.00959 2.13564 D26 0.00344 -0.00030 -0.00484 0.00233 -0.00252 0.00092 D27 3.13203 0.00048 0.00399 0.00783 0.01182 -3.13933 D28 -3.12740 -0.00069 -0.01011 -0.00621 -0.01632 3.13947 D29 0.00120 0.00009 -0.00128 -0.00070 -0.00198 -0.00078 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.064969 0.001800 NO RMS Displacement 0.021366 0.001200 NO Predicted change in Energy=-4.014523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211081 5.479975 0.594307 2 1 0 -2.167092 4.989546 0.577284 3 1 0 -1.220762 6.534972 0.791855 4 6 0 -0.090251 4.823192 0.382624 5 1 0 0.849140 5.349138 0.410178 6 6 0 0.001735 3.340440 0.113204 7 1 0 0.534306 3.173711 -0.818349 8 1 0 -0.992843 2.922899 0.008174 9 6 0 0.748751 2.618993 1.255806 10 1 0 1.730317 3.071172 1.379948 11 1 0 0.210954 2.791438 2.184151 12 6 0 0.928323 1.128744 1.066628 13 1 0 1.444368 0.637821 1.874197 14 6 0 0.521278 0.409229 0.041950 15 1 0 0.000180 0.831918 -0.794955 16 1 0 0.696025 -0.649099 0.001361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 H 1.073377 1.824808 0.000000 4 C 1.316219 2.092567 2.091821 0.000000 5 H 2.072566 3.042185 2.415859 1.076956 0.000000 6 C 2.505991 2.763826 3.487134 1.509835 2.200264 7 H 3.218824 3.541554 4.119599 2.133822 2.518112 8 H 2.632454 2.444131 3.703130 2.136819 3.072645 9 C 3.530402 3.818645 4.407847 2.514928 2.859870 10 H 3.882188 4.417491 4.588315 2.716376 2.627938 11 H 3.431912 3.615080 4.242917 2.732077 3.177435 12 C 4.871688 4.972609 5.824205 3.892852 4.271876 13 H 5.668860 5.801908 6.561308 4.700763 4.969321 14 C 5.386894 5.337904 6.412627 4.469127 4.964453 15 H 5.000163 4.885282 6.044294 4.162347 4.751669 16 H 6.446254 6.350074 7.477288 5.541621 6.014103 6 7 8 9 10 6 C 0.000000 7 H 1.085920 0.000000 8 H 1.083769 1.754488 0.000000 9 C 1.544039 2.157735 2.163814 0.000000 10 H 2.159894 2.504689 3.052761 1.087819 0.000000 11 H 2.152671 3.043961 2.490238 1.086640 1.741682 12 C 2.580538 2.808964 2.833760 1.512903 2.124709 13 H 3.533615 3.809036 3.826698 2.188911 2.499449 14 C 2.977751 2.895280 2.934662 2.531452 3.215269 15 H 2.667852 2.402047 2.450165 2.821279 3.569010 16 H 4.051045 3.913050 3.951138 3.500977 4.100083 11 12 13 14 15 11 H 0.000000 12 C 2.127916 0.000000 13 H 2.501089 1.076790 0.000000 14 C 3.218733 1.316569 2.064336 0.000000 15 H 3.572004 2.101201 3.041008 1.072669 0.000000 16 H 4.103311 2.085542 2.392425 1.073425 1.819817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814857 -0.257837 -0.394903 2 1 0 2.659294 -0.949665 -1.202333 3 1 0 3.814308 0.114008 -0.272567 4 6 0 1.833987 0.111564 0.401255 5 1 0 2.028411 0.809120 1.198406 6 6 0 0.403924 -0.357655 0.281433 7 1 0 0.084637 -0.791491 1.224336 8 1 0 0.330766 -1.124888 -0.480509 9 6 0 -0.532568 0.817241 -0.074456 10 1 0 -0.422640 1.598793 0.674171 11 1 0 -0.206149 1.246688 -1.017755 12 6 0 -1.998872 0.460842 -0.183120 13 1 0 -2.638952 1.288129 -0.438794 14 6 0 -2.537188 -0.726953 -0.002252 15 1 0 -1.959733 -1.594461 0.251904 16 1 0 -3.594785 -0.879450 -0.104604 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5540604 1.5412992 1.4512472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3483080649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000359 0.000340 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690969016 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161822 -0.000191907 0.000047947 2 1 -0.000010614 0.000011103 -0.000108800 3 1 0.000019639 -0.000022045 0.000055718 4 6 -0.000072036 0.000164144 -0.000012662 5 1 0.000005176 -0.000001921 -0.000106016 6 6 0.000097261 -0.000029638 0.000201197 7 1 0.000000692 0.000076585 0.000014037 8 1 -0.000025230 -0.000076766 -0.000006920 9 6 -0.000115793 0.000144884 0.000038878 10 1 -0.000076076 0.000027305 0.000005046 11 1 0.000064030 0.000023194 -0.000034400 12 6 -0.000170874 -0.000219062 -0.000241228 13 1 0.000076249 0.000046519 0.000013728 14 6 -0.000017012 0.000026850 0.000131799 15 1 0.000025177 0.000008438 0.000017323 16 1 0.000037589 0.000012317 -0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241228 RMS 0.000091448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247531 RMS 0.000061162 Search for a local minimum. Step number 7 out of a maximum of 78 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 5 6 7 DE= -3.89D-05 DEPred=-4.01D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.3485D+00 3.1575D-01 Trust test= 9.70D-01 RLast= 1.05D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00226 0.00328 0.01288 0.01710 Eigenvalues --- 0.02681 0.02682 0.02765 0.03810 0.04076 Eigenvalues --- 0.04188 0.05218 0.05373 0.08816 0.09692 Eigenvalues --- 0.12652 0.13037 0.14456 0.15975 0.16000 Eigenvalues --- 0.16001 0.16022 0.16283 0.21276 0.21901 Eigenvalues --- 0.22013 0.25315 0.27726 0.28431 0.31987 Eigenvalues --- 0.36788 0.37210 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37247 0.37370 0.38002 Eigenvalues --- 0.54406 0.57256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.69421068D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92512 0.04819 0.03034 -0.00365 Iteration 1 RMS(Cart)= 0.00420051 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00001 0.00005 -0.00003 0.00002 2.03072 R2 2.02839 -0.00001 0.00003 -0.00006 -0.00003 2.02836 R3 2.48729 -0.00025 -0.00014 -0.00035 -0.00049 2.48680 R4 2.03515 0.00000 0.00005 -0.00003 0.00001 2.03517 R5 2.85317 -0.00007 -0.00030 0.00013 -0.00018 2.85300 R6 2.05209 -0.00002 0.00006 -0.00006 -0.00001 2.05209 R7 2.04803 0.00005 0.00007 0.00010 0.00017 2.04820 R8 2.91781 -0.00018 0.00010 -0.00078 -0.00068 2.91713 R9 2.05568 -0.00006 0.00012 -0.00026 -0.00013 2.05555 R10 2.05345 -0.00006 -0.00001 -0.00006 -0.00007 2.05338 R11 2.85897 0.00013 -0.00025 0.00057 0.00031 2.85928 R12 2.03484 0.00003 0.00006 0.00003 0.00008 2.03492 R13 2.48795 -0.00014 -0.00011 -0.00026 -0.00037 2.48759 R14 2.02705 -0.00002 0.00005 -0.00008 -0.00003 2.02702 R15 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 A1 2.03025 0.00001 -0.00040 0.00052 0.00012 2.03037 A2 2.12621 0.00000 0.00019 -0.00019 0.00000 2.12621 A3 2.12672 -0.00002 0.00021 -0.00033 -0.00012 2.12660 A4 2.08860 0.00008 0.00005 0.00032 0.00037 2.08897 A5 2.17806 -0.00011 0.00022 -0.00061 -0.00040 2.17766 A6 2.01643 0.00003 -0.00026 0.00030 0.00003 2.01646 A7 1.91106 -0.00008 0.00001 -0.00071 -0.00070 1.91036 A8 1.91744 0.00006 0.00039 0.00009 0.00048 1.91791 A9 1.93509 0.00003 -0.00007 0.00024 0.00017 1.93526 A10 1.88366 0.00001 -0.00012 0.00015 0.00003 1.88369 A11 1.90265 0.00004 -0.00005 0.00023 0.00017 1.90283 A12 1.91314 -0.00006 -0.00017 0.00001 -0.00016 1.91298 A13 1.90369 -0.00004 -0.00010 -0.00049 -0.00059 1.90310 A14 1.89506 0.00005 -0.00003 0.00064 0.00061 1.89568 A15 2.00991 -0.00006 0.00019 -0.00057 -0.00038 2.00953 A16 1.85784 -0.00003 -0.00043 0.00031 -0.00012 1.85772 A17 1.89296 0.00006 -0.00001 0.00014 0.00013 1.89309 A18 1.89852 0.00003 0.00033 0.00004 0.00036 1.89889 A19 1.99565 -0.00009 -0.00013 -0.00052 -0.00065 1.99500 A20 2.21298 0.00008 0.00016 0.00021 0.00037 2.21335 A21 2.07455 0.00002 -0.00003 0.00032 0.00028 2.07483 A22 2.14370 -0.00002 0.00018 -0.00032 -0.00014 2.14355 A23 2.11521 0.00001 0.00023 -0.00024 -0.00001 2.11520 A24 2.02427 0.00001 -0.00041 0.00056 0.00015 2.02443 D1 -3.13893 -0.00009 -0.00039 -0.00294 -0.00333 3.14093 D2 -0.01316 -0.00009 -0.00034 -0.00278 -0.00311 -0.01628 D3 0.00440 -0.00005 -0.00028 -0.00139 -0.00167 0.00273 D4 3.13016 -0.00005 -0.00023 -0.00122 -0.00145 3.12871 D5 2.17811 0.00000 -0.00078 0.00679 0.00602 2.18413 D6 0.11231 0.00001 -0.00087 0.00699 0.00611 0.11842 D7 -2.00502 0.00002 -0.00088 0.00676 0.00589 -1.99914 D8 -0.97872 0.00000 -0.00073 0.00696 0.00623 -0.97249 D9 -3.04453 0.00001 -0.00082 0.00715 0.00633 -3.03820 D10 1.12133 0.00003 -0.00083 0.00693 0.00610 1.12743 D11 -0.98253 0.00004 -0.00014 0.00073 0.00060 -0.98193 D12 1.03525 0.00001 -0.00072 0.00119 0.00047 1.03573 D13 -3.11492 0.00004 -0.00018 0.00134 0.00115 -3.11376 D14 1.12251 -0.00001 -0.00020 0.00014 -0.00005 1.12246 D15 3.14030 -0.00004 -0.00078 0.00060 -0.00018 3.14012 D16 -1.00987 -0.00001 -0.00024 0.00075 0.00050 -1.00937 D17 -3.10239 -0.00001 -0.00047 0.00046 -0.00001 -3.10240 D18 -1.08461 -0.00004 -0.00105 0.00092 -0.00013 -1.08473 D19 1.04841 -0.00001 -0.00051 0.00106 0.00055 1.04896 D20 -3.13418 -0.00007 -0.00065 -0.00963 -0.01029 3.13871 D21 0.00449 -0.00004 -0.00037 -0.00846 -0.00884 -0.00435 D22 1.01086 -0.00002 -0.00065 -0.00870 -0.00935 1.00151 D23 -2.13366 0.00001 -0.00037 -0.00753 -0.00790 -2.14156 D24 -1.00303 -0.00003 -0.00031 -0.00916 -0.00947 -1.01250 D25 2.13564 0.00001 -0.00003 -0.00799 -0.00802 2.12762 D26 0.00092 0.00000 -0.00018 -0.00057 -0.00075 0.00017 D27 -3.13933 -0.00005 -0.00027 -0.00148 -0.00175 -3.14108 D28 3.13947 0.00003 0.00011 0.00065 0.00076 3.14023 D29 -0.00078 -0.00002 0.00002 -0.00026 -0.00024 -0.00103 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015914 0.001800 NO RMS Displacement 0.004200 0.001200 NO Predicted change in Energy=-1.773116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210425 5.478366 0.595653 2 1 0 -2.165893 4.986880 0.577963 3 1 0 -1.221169 6.533089 0.794509 4 6 0 -0.089209 4.823560 0.381525 5 1 0 0.849555 5.350759 0.406718 6 6 0 0.004022 3.341008 0.111960 7 1 0 0.540077 3.175440 -0.817797 8 1 0 -0.989965 2.922833 0.003002 9 6 0 0.746988 2.619283 1.256539 10 1 0 1.727634 3.072306 1.384218 11 1 0 0.206153 2.790449 2.183311 12 6 0 0.928526 1.129276 1.066020 13 1 0 1.450666 0.639925 1.870678 14 6 0 0.518233 0.409001 0.043421 15 1 0 -0.008241 0.830610 -0.790639 16 1 0 0.696396 -0.648695 0.001283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074611 0.000000 3 H 1.073360 1.824872 0.000000 4 C 1.315958 2.092338 2.091502 0.000000 5 H 2.072557 3.042146 2.415819 1.076963 0.000000 6 C 2.505422 2.763075 3.486596 1.509741 2.200206 7 H 3.219559 3.542843 4.120113 2.133231 2.515398 8 H 2.632600 2.444110 3.703227 2.137148 3.072725 9 C 3.527406 3.814558 4.405110 2.514699 2.862459 10 H 3.878550 4.413070 4.584781 2.715364 2.630185 11 H 3.428155 3.609439 4.239502 2.732620 3.182049 12 C 4.869388 4.969380 5.822036 3.892563 4.273386 13 H 5.667240 5.800572 6.559438 4.700170 4.969554 14 C 5.384392 5.333596 6.410469 4.468963 4.966158 15 H 4.996868 4.878844 6.041702 4.162232 4.754075 16 H 6.444386 6.347044 7.475580 5.541420 6.015088 6 7 8 9 10 6 C 0.000000 7 H 1.085918 0.000000 8 H 1.083860 1.754580 0.000000 9 C 1.543679 2.157543 2.163447 0.000000 10 H 2.159092 2.503957 3.052121 1.087749 0.000000 11 H 2.152781 3.044072 2.490376 1.086604 1.741522 12 C 2.580057 2.808282 2.833278 1.513068 2.124897 13 H 3.532947 3.806036 3.828390 2.188650 2.495963 14 C 2.977545 2.897475 2.931834 2.531665 3.217698 15 H 2.667758 2.408240 2.443573 2.821464 3.573299 16 H 4.050847 3.913993 3.949637 3.501129 4.101440 11 12 13 14 15 11 H 0.000000 12 C 2.128299 0.000000 13 H 2.504258 1.076834 0.000000 14 C 3.216803 1.316375 2.064371 0.000000 15 H 3.568097 2.100933 3.040951 1.072654 0.000000 16 H 4.102353 2.085361 2.392510 1.073424 1.819889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812873 -0.258021 -0.396333 2 1 0 2.655642 -0.951126 -1.202356 3 1 0 3.812547 0.113982 -0.276465 4 6 0 1.834180 0.111336 0.402092 5 1 0 2.030517 0.807805 1.199734 6 6 0 0.403727 -0.356924 0.284382 7 1 0 0.084621 -0.785878 1.229574 8 1 0 0.329316 -1.127799 -0.473883 9 6 0 -0.531538 0.816870 -0.076773 10 1 0 -0.420048 1.601584 0.668205 11 1 0 -0.205559 1.241847 -1.022204 12 6 0 -1.998375 0.460975 -0.182139 13 1 0 -2.638753 1.289919 -0.431815 14 6 0 -2.536663 -0.726973 -0.003617 15 1 0 -1.958687 -1.595634 0.245295 16 1 0 -3.594827 -0.878282 -0.101764 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5448193 1.5421683 1.4522415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3747175804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000069 0.000087 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970383 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094563 0.000064570 -0.000030836 2 1 0.000004093 -0.000001327 0.000035833 3 1 -0.000018303 0.000006531 0.000015530 4 6 0.000093067 -0.000022040 -0.000021276 5 1 -0.000003553 -0.000023393 0.000028679 6 6 -0.000040140 0.000005267 -0.000028214 7 1 0.000000251 -0.000056778 0.000026400 8 1 -0.000001154 0.000034638 -0.000009001 9 6 -0.000016740 0.000042735 -0.000020505 10 1 -0.000012020 -0.000035693 0.000036910 11 1 0.000016226 0.000024466 -0.000028231 12 6 0.000115294 0.000024735 0.000062753 13 1 -0.000001208 -0.000010020 0.000000443 14 6 -0.000032284 -0.000049684 -0.000066057 15 1 0.000020739 -0.000005857 -0.000008137 16 1 -0.000029704 0.000001852 0.000005709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115294 RMS 0.000037870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130735 RMS 0.000029180 Search for a local minimum. Step number 8 out of a maximum of 78 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 5 6 7 8 DE= -1.37D-06 DEPred=-1.77D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.3485D+00 8.2078D-02 Trust test= 7.71D-01 RLast= 2.74D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00215 0.00343 0.01314 0.01715 Eigenvalues --- 0.02621 0.02682 0.03065 0.03802 0.04077 Eigenvalues --- 0.04195 0.05254 0.05367 0.08847 0.09721 Eigenvalues --- 0.12815 0.13740 0.14575 0.15959 0.15998 Eigenvalues --- 0.16020 0.16038 0.16281 0.20975 0.21915 Eigenvalues --- 0.22372 0.25241 0.27463 0.28563 0.32013 Eigenvalues --- 0.36738 0.37158 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37262 0.37328 0.37983 Eigenvalues --- 0.54433 0.59151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22973448D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83036 0.17289 0.00115 -0.00612 0.00173 Iteration 1 RMS(Cart)= 0.00108005 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 -0.00001 0.00000 -0.00001 2.03071 R2 2.02836 0.00001 0.00000 0.00001 0.00002 2.02837 R3 2.48680 0.00013 0.00009 0.00009 0.00018 2.48698 R4 2.03517 -0.00001 -0.00001 -0.00003 -0.00003 2.03513 R5 2.85300 0.00003 0.00006 0.00002 0.00008 2.85308 R6 2.05209 -0.00001 0.00000 -0.00004 -0.00005 2.05204 R7 2.04820 -0.00001 -0.00004 0.00002 -0.00002 2.04818 R8 2.91713 0.00002 0.00011 -0.00012 0.00000 2.91713 R9 2.05555 -0.00002 0.00001 -0.00008 -0.00007 2.05548 R10 2.05338 -0.00003 0.00002 -0.00010 -0.00008 2.05330 R11 2.85928 0.00005 -0.00003 0.00023 0.00020 2.85948 R12 2.03492 0.00000 -0.00002 0.00003 0.00001 2.03493 R13 2.48759 0.00010 0.00006 0.00008 0.00014 2.48773 R14 2.02702 -0.00001 0.00000 -0.00002 -0.00002 2.02700 R15 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 A1 2.03037 -0.00002 0.00002 -0.00008 -0.00006 2.03031 A2 2.12621 -0.00001 -0.00002 -0.00002 -0.00004 2.12617 A3 2.12660 0.00002 0.00000 0.00011 0.00011 2.12670 A4 2.08897 0.00001 -0.00007 0.00018 0.00011 2.08908 A5 2.17766 0.00000 0.00005 -0.00013 -0.00008 2.17758 A6 2.01646 -0.00001 0.00002 -0.00006 -0.00004 2.01642 A7 1.91036 0.00006 0.00012 0.00019 0.00031 1.91068 A8 1.91791 -0.00002 -0.00013 0.00002 -0.00011 1.91781 A9 1.93526 -0.00003 -0.00002 -0.00008 -0.00011 1.93516 A10 1.88369 -0.00001 0.00001 -0.00004 -0.00003 1.88366 A11 1.90283 -0.00004 -0.00003 -0.00022 -0.00024 1.90258 A12 1.91298 0.00004 0.00005 0.00013 0.00018 1.91315 A13 1.90310 0.00004 0.00010 0.00016 0.00026 1.90336 A14 1.89568 -0.00004 -0.00010 -0.00010 -0.00019 1.89548 A15 2.00953 0.00004 0.00006 0.00011 0.00017 2.00970 A16 1.85772 -0.00001 0.00007 -0.00034 -0.00027 1.85745 A17 1.89309 -0.00005 -0.00004 -0.00015 -0.00019 1.89290 A18 1.89889 0.00002 -0.00010 0.00028 0.00018 1.89907 A19 1.99500 0.00001 0.00012 -0.00010 0.00002 1.99502 A20 2.21335 -0.00001 -0.00007 0.00006 -0.00001 2.21334 A21 2.07483 0.00000 -0.00005 0.00004 -0.00001 2.07482 A22 2.14355 0.00000 0.00001 0.00000 0.00001 2.14356 A23 2.11520 0.00001 -0.00003 0.00006 0.00003 2.11524 A24 2.02443 -0.00001 0.00002 -0.00005 -0.00004 2.02439 D1 3.14093 0.00004 0.00067 0.00042 0.00109 -3.14117 D2 -0.01628 0.00002 0.00059 -0.00056 0.00004 -0.01624 D3 0.00273 0.00000 0.00031 -0.00028 0.00003 0.00275 D4 3.12871 -0.00002 0.00024 -0.00126 -0.00103 3.12768 D5 2.18413 0.00002 -0.00093 0.00195 0.00102 2.18515 D6 0.11842 0.00001 -0.00094 0.00188 0.00094 0.11936 D7 -1.99914 -0.00001 -0.00090 0.00175 0.00086 -1.99828 D8 -0.97249 0.00001 -0.00100 0.00101 0.00001 -0.97248 D9 -3.03820 -0.00001 -0.00101 0.00093 -0.00008 -3.03828 D10 1.12743 -0.00002 -0.00097 0.00081 -0.00016 1.12727 D11 -0.98193 -0.00001 0.00014 0.00113 0.00127 -0.98067 D12 1.03573 -0.00002 0.00023 0.00075 0.00098 1.03671 D13 -3.11376 0.00000 0.00006 0.00113 0.00119 -3.11257 D14 1.12246 0.00002 0.00026 0.00117 0.00143 1.12389 D15 3.14012 0.00001 0.00035 0.00080 0.00115 3.14127 D16 -1.00937 0.00002 0.00018 0.00117 0.00135 -1.00802 D17 -3.10240 0.00001 0.00028 0.00107 0.00135 -3.10105 D18 -1.08473 0.00000 0.00037 0.00069 0.00107 -1.08367 D19 1.04896 0.00002 0.00021 0.00107 0.00127 1.05023 D20 3.13871 0.00003 0.00181 -0.00067 0.00114 3.13986 D21 -0.00435 0.00001 0.00169 -0.00140 0.00029 -0.00406 D22 1.00151 -0.00001 0.00166 -0.00084 0.00082 1.00233 D23 -2.14156 -0.00002 0.00154 -0.00157 -0.00003 -2.14159 D24 -1.01250 0.00002 0.00165 -0.00050 0.00115 -1.01135 D25 2.12762 0.00000 0.00153 -0.00123 0.00029 2.12791 D26 0.00017 0.00003 0.00016 0.00075 0.00092 0.00109 D27 -3.14108 0.00003 0.00018 0.00096 0.00115 -3.13994 D28 3.14023 0.00001 0.00004 -0.00001 0.00003 3.14026 D29 -0.00103 0.00002 0.00006 0.00020 0.00026 -0.00077 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-2.041141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210029 5.478813 0.595936 2 1 0 -2.165611 4.987511 0.579614 3 1 0 -1.220319 6.533459 0.795276 4 6 0 -0.089147 4.823593 0.380752 5 1 0 0.849893 5.350281 0.405549 6 6 0 0.003288 3.340849 0.111721 7 1 0 0.539032 3.174329 -0.818018 8 1 0 -0.990971 2.923226 0.003216 9 6 0 0.746338 2.619358 1.256390 10 1 0 1.726742 3.072670 1.384583 11 1 0 0.205220 2.790474 2.182955 12 6 0 0.928737 1.129335 1.065988 13 1 0 1.449970 0.640102 1.871317 14 6 0 0.519317 0.408800 0.043125 15 1 0 -0.006205 0.830261 -0.791596 16 1 0 0.697095 -0.648973 0.001556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073369 1.824841 0.000000 4 C 1.316053 2.092395 2.091656 0.000000 5 H 2.072691 3.042230 2.416107 1.076945 0.000000 6 C 2.505493 2.763067 3.486721 1.509785 2.200203 7 H 3.220113 3.543458 4.120896 2.133478 2.515655 8 H 2.632552 2.444030 3.703207 2.137104 3.072662 9 C 3.527046 3.813872 4.404606 2.514642 2.862271 10 H 3.877643 4.411916 4.583614 2.714933 2.629617 11 H 3.427642 3.608118 4.238839 2.732794 3.182356 12 C 4.869623 4.969614 5.822052 3.892708 4.273030 13 H 5.667038 5.800076 6.558961 4.700240 4.969341 14 C 5.385283 5.334908 6.411202 4.469297 4.965769 15 H 4.998347 4.881186 6.043071 4.162688 4.753593 16 H 6.445167 6.348164 7.476216 5.541746 6.014783 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.083852 1.754533 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.159257 2.504485 3.052290 1.087712 0.000000 11 H 2.152603 3.043783 2.489932 1.086559 1.741281 12 C 2.580286 2.807731 2.834221 1.513173 2.124822 13 H 3.533143 3.805869 3.828923 2.188764 2.496177 14 C 2.977902 2.896568 2.933411 2.531821 3.217699 15 H 2.668168 2.406790 2.445811 2.821602 3.573130 16 H 4.051196 3.913353 3.950972 3.501289 4.101654 11 12 13 14 15 11 H 0.000000 12 C 2.128491 0.000000 13 H 2.504121 1.076841 0.000000 14 C 3.217126 1.316451 2.064436 0.000000 15 H 3.568626 2.100995 3.041005 1.072643 0.000000 16 H 4.102468 2.085439 2.392601 1.073414 1.819850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813169 -0.257046 -0.396341 2 1 0 2.656161 -0.948197 -1.204078 3 1 0 3.812622 0.115411 -0.275973 4 6 0 1.834162 0.110327 0.402770 5 1 0 2.029902 0.805628 1.201554 6 6 0 0.403769 -0.357852 0.283458 7 1 0 0.083783 -0.788253 1.227666 8 1 0 0.329986 -1.127552 -0.476050 9 6 0 -0.531235 0.816559 -0.076355 10 1 0 -0.419422 1.600727 0.669095 11 1 0 -0.205131 1.242267 -1.021363 12 6 0 -1.998372 0.461442 -0.181677 13 1 0 -2.638307 1.290691 -0.431508 14 6 0 -2.537240 -0.726425 -0.003808 15 1 0 -1.959752 -1.595361 0.245230 16 1 0 -3.595358 -0.877393 -0.102863 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491563 1.5418885 1.4520834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3678418219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\app opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000563 0.000021 0.000032 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970543 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012973 -0.000006079 0.000017716 2 1 -0.000000569 0.000000431 -0.000003496 3 1 -0.000005614 0.000004339 -0.000018548 4 6 0.000000149 -0.000004643 0.000048352 5 1 -0.000005243 0.000000448 -0.000008345 6 6 -0.000008165 0.000006074 -0.000056543 7 1 -0.000003541 -0.000010289 -0.000002277 8 1 0.000004734 0.000003331 0.000001678 9 6 0.000017496 -0.000001403 -0.000013460 10 1 0.000009794 0.000004612 0.000001586 11 1 -0.000004127 -0.000017262 0.000005511 12 6 -0.000026566 0.000003906 0.000032279 13 1 0.000004225 0.000000189 -0.000008030 14 6 -0.000004278 0.000012785 0.000013508 15 1 -0.000000472 0.000001384 -0.000003789 16 1 0.000009203 0.000002177 -0.000006144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056543 RMS 0.000014542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029622 RMS 0.000008897 Search for a local minimum. Step number 9 out of a maximum of 78 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 5 6 7 8 9 DE= -1.61D-07 DEPred=-2.04D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 5.00D-03 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00207 0.00345 0.01480 0.01731 Eigenvalues --- 0.02638 0.02855 0.03348 0.03857 0.04110 Eigenvalues --- 0.04207 0.05303 0.05367 0.08821 0.09644 Eigenvalues --- 0.12595 0.13867 0.14539 0.15915 0.15984 Eigenvalues --- 0.16003 0.16028 0.16312 0.20562 0.21909 Eigenvalues --- 0.22151 0.25268 0.27884 0.28587 0.32576 Eigenvalues --- 0.36775 0.37155 0.37225 0.37229 0.37230 Eigenvalues --- 0.37232 0.37239 0.37298 0.37372 0.38075 Eigenvalues --- 0.54431 0.58942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52842870D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73554 0.21707 0.05012 0.00023 -0.00296 Iteration 1 RMS(Cart)= 0.00015686 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00000 0.00000 0.00000 2.03071 R2 2.02837 0.00000 0.00000 0.00001 0.00000 2.02838 R3 2.48698 -0.00001 -0.00002 0.00004 0.00001 2.48699 R4 2.03513 0.00000 0.00001 -0.00002 -0.00001 2.03512 R5 2.85308 0.00000 0.00000 0.00001 0.00001 2.85309 R6 2.05204 0.00000 0.00001 -0.00001 0.00000 2.05204 R7 2.04818 -0.00001 -0.00001 -0.00001 -0.00001 2.04817 R8 2.91713 0.00002 0.00003 0.00002 0.00004 2.91717 R9 2.05548 0.00001 0.00002 0.00000 0.00001 2.05549 R10 2.05330 0.00000 0.00003 -0.00003 0.00000 2.05330 R11 2.85948 -0.00003 -0.00005 0.00001 -0.00004 2.85944 R12 2.03493 0.00000 -0.00001 0.00001 -0.00001 2.03493 R13 2.48773 -0.00001 -0.00002 0.00002 0.00000 2.48773 R14 2.02700 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 A1 2.03031 0.00000 0.00004 -0.00006 -0.00002 2.03029 A2 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A3 2.12670 0.00001 -0.00004 0.00007 0.00004 2.12674 A4 2.08908 0.00000 -0.00005 0.00006 0.00001 2.08909 A5 2.17758 0.00000 0.00003 -0.00005 -0.00002 2.17757 A6 2.01642 0.00000 0.00002 -0.00001 0.00001 2.01643 A7 1.91068 0.00002 -0.00005 0.00021 0.00016 1.91084 A8 1.91781 0.00001 -0.00003 -0.00002 -0.00004 1.91776 A9 1.93516 -0.00003 0.00003 -0.00014 -0.00012 1.93504 A10 1.88366 -0.00001 0.00002 -0.00003 -0.00001 1.88365 A11 1.90258 0.00001 0.00006 -0.00004 0.00002 1.90260 A12 1.91315 0.00001 -0.00002 0.00002 0.00000 1.91315 A13 1.90336 0.00000 -0.00004 0.00011 0.00007 1.90344 A14 1.89548 0.00001 0.00002 -0.00003 0.00000 1.89548 A15 2.00970 0.00000 -0.00002 0.00004 0.00002 2.00972 A16 1.85745 0.00000 0.00010 -0.00010 0.00000 1.85745 A17 1.89290 0.00000 0.00003 -0.00001 0.00003 1.89292 A18 1.89907 -0.00002 -0.00009 -0.00003 -0.00012 1.89895 A19 1.99502 0.00001 0.00003 0.00002 0.00006 1.99508 A20 2.21334 -0.00002 -0.00002 -0.00005 -0.00007 2.21328 A21 2.07482 0.00001 -0.00002 0.00003 0.00001 2.07483 A22 2.14356 0.00000 0.00000 0.00001 0.00000 2.14356 A23 2.11524 0.00000 -0.00002 0.00003 0.00001 2.11525 A24 2.02439 0.00000 0.00003 -0.00004 -0.00001 2.02438 D1 -3.14117 -0.00001 -0.00008 -0.00021 -0.00029 -3.14146 D2 -0.01624 0.00000 0.00020 0.00006 0.00026 -0.01598 D3 0.00275 0.00001 0.00009 0.00005 0.00014 0.00290 D4 3.12768 0.00002 0.00037 0.00033 0.00069 3.12837 D5 2.18515 0.00000 -0.00069 0.00067 -0.00002 2.18513 D6 0.11936 -0.00001 -0.00067 0.00059 -0.00008 0.11928 D7 -1.99828 0.00000 -0.00064 0.00067 0.00003 -1.99825 D8 -0.97248 0.00001 -0.00042 0.00094 0.00051 -0.97197 D9 -3.03828 0.00000 -0.00040 0.00086 0.00045 -3.03782 D10 1.12727 0.00001 -0.00037 0.00094 0.00057 1.12783 D11 -0.98067 -0.00001 -0.00023 0.00010 -0.00013 -0.98080 D12 1.03671 0.00000 -0.00012 0.00003 -0.00009 1.03662 D13 -3.11257 -0.00001 -0.00023 -0.00001 -0.00024 -3.11281 D14 1.12389 0.00000 -0.00024 0.00024 0.00000 1.12389 D15 3.14127 0.00001 -0.00012 0.00017 0.00005 3.14132 D16 -1.00802 0.00000 -0.00024 0.00014 -0.00010 -1.00812 D17 -3.10105 0.00000 -0.00020 0.00020 0.00000 -3.10105 D18 -1.08367 0.00001 -0.00008 0.00013 0.00004 -1.08362 D19 1.05023 0.00000 -0.00020 0.00009 -0.00010 1.05013 D20 3.13986 0.00000 0.00003 -0.00020 -0.00017 3.13969 D21 -0.00406 0.00000 0.00021 -0.00004 0.00017 -0.00389 D22 1.00233 -0.00001 0.00007 -0.00037 -0.00029 1.00204 D23 -2.14159 0.00000 0.00025 -0.00021 0.00004 -2.14154 D24 -1.01135 0.00000 -0.00002 -0.00023 -0.00025 -1.01160 D25 2.12791 0.00001 0.00016 -0.00007 0.00009 2.12800 D26 0.00109 0.00000 -0.00017 0.00006 -0.00010 0.00098 D27 -3.13994 -0.00001 -0.00024 -0.00011 -0.00035 -3.14028 D28 3.14026 0.00001 0.00002 0.00022 0.00025 3.14050 D29 -0.00077 -0.00001 -0.00005 0.00005 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.065559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8204 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8511 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6952 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7663 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5321 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4737 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8823 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8763 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9256 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.01 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6155 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0546 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6031 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4241 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4552 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8085 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3063 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8153 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8783 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.817 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.194 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.989 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9757 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9306 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1578 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2029 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 125.2 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.8388 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.493 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -55.7193 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.0805 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.5877 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.1882 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 59.3991 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3374 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.3941 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9814 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.7551 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.6769 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.0896 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 60.1739 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9006 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2328 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.4295 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.7038 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.9463 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 121.9204 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0622 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9052 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9234 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210029 5.478813 0.595936 2 1 0 -2.165611 4.987511 0.579614 3 1 0 -1.220319 6.533459 0.795276 4 6 0 -0.089147 4.823593 0.380752 5 1 0 0.849893 5.350281 0.405549 6 6 0 0.003288 3.340849 0.111721 7 1 0 0.539032 3.174329 -0.818018 8 1 0 -0.990971 2.923226 0.003216 9 6 0 0.746338 2.619358 1.256390 10 1 0 1.726742 3.072670 1.384583 11 1 0 0.205220 2.790474 2.182955 12 6 0 0.928737 1.129335 1.065988 13 1 0 1.449970 0.640102 1.871317 14 6 0 0.519317 0.408800 0.043125 15 1 0 -0.006205 0.830261 -0.791596 16 1 0 0.697095 -0.648973 0.001556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073369 1.824841 0.000000 4 C 1.316053 2.092395 2.091656 0.000000 5 H 2.072691 3.042230 2.416107 1.076945 0.000000 6 C 2.505493 2.763067 3.486721 1.509785 2.200203 7 H 3.220113 3.543458 4.120896 2.133478 2.515655 8 H 2.632552 2.444030 3.703207 2.137104 3.072662 9 C 3.527046 3.813872 4.404606 2.514642 2.862271 10 H 3.877643 4.411916 4.583614 2.714933 2.629617 11 H 3.427642 3.608118 4.238839 2.732794 3.182356 12 C 4.869623 4.969614 5.822052 3.892708 4.273030 13 H 5.667038 5.800076 6.558961 4.700240 4.969341 14 C 5.385283 5.334908 6.411202 4.469297 4.965769 15 H 4.998347 4.881186 6.043071 4.162688 4.753593 16 H 6.445167 6.348164 7.476216 5.541746 6.014783 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.083852 1.754533 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.159257 2.504485 3.052290 1.087712 0.000000 11 H 2.152603 3.043783 2.489932 1.086559 1.741281 12 C 2.580286 2.807731 2.834221 1.513173 2.124822 13 H 3.533143 3.805869 3.828923 2.188764 2.496177 14 C 2.977902 2.896568 2.933411 2.531821 3.217699 15 H 2.668168 2.406790 2.445811 2.821602 3.573130 16 H 4.051196 3.913353 3.950972 3.501289 4.101654 11 12 13 14 15 11 H 0.000000 12 C 2.128491 0.000000 13 H 2.504121 1.076841 0.000000 14 C 3.217126 1.316451 2.064436 0.000000 15 H 3.568626 2.100995 3.041005 1.072643 0.000000 16 H 4.102468 2.085439 2.392601 1.073414 1.819850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813169 -0.257046 -0.396341 2 1 0 2.656161 -0.948197 -1.204078 3 1 0 3.812622 0.115411 -0.275973 4 6 0 1.834162 0.110327 0.402770 5 1 0 2.029902 0.805628 1.201554 6 6 0 0.403769 -0.357852 0.283458 7 1 0 0.083783 -0.788253 1.227666 8 1 0 0.329986 -1.127552 -0.476050 9 6 0 -0.531235 0.816559 -0.076355 10 1 0 -0.419422 1.600727 0.669095 11 1 0 -0.205131 1.242267 -1.021363 12 6 0 -1.998372 0.461442 -0.181677 13 1 0 -2.638307 1.290691 -0.431508 14 6 0 -2.537240 -0.726425 -0.003808 15 1 0 -1.959752 -1.595361 0.245230 16 1 0 -3.595358 -0.877393 -0.102863 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491563 1.5418885 1.4520834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42084 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99314 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17589 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49760 1.62183 1.63101 1.67513 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08582 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196000 0.399758 0.395945 0.545341 -0.041042 -0.080882 2 H 0.399758 0.468377 -0.021589 -0.054686 0.002308 -0.001941 3 H 0.395945 -0.021589 0.466399 -0.051236 -0.002104 0.002644 4 C 0.545341 -0.054686 -0.051236 5.262769 0.398015 0.281983 5 H -0.041042 0.002308 -0.002104 0.398015 0.459695 -0.040227 6 C -0.080882 -0.001941 0.002644 0.281983 -0.040227 5.442608 7 H 0.001046 0.000060 -0.000061 -0.046812 -0.000628 0.385753 8 H 0.001749 0.002215 0.000056 -0.048434 0.002179 0.391870 9 C 0.000864 0.000070 -0.000070 -0.087211 -0.000212 0.243069 10 H 0.000221 0.000004 0.000000 -0.000281 0.001523 -0.044991 11 H 0.000936 0.000070 -0.000011 0.000279 0.000202 -0.043921 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065714 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004998 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000864 0.000221 0.000936 -0.000027 2 H 0.000060 0.002215 0.000070 0.000004 0.000070 -0.000002 3 H -0.000061 0.000056 -0.000070 0.000000 -0.000011 0.000001 4 C -0.046812 -0.048434 -0.087211 -0.000281 0.000279 0.003910 5 H -0.000628 0.002179 -0.000212 0.001523 0.000202 -0.000039 6 C 0.385753 0.391870 0.243069 -0.044991 -0.043921 -0.065714 7 H 0.505956 -0.024287 -0.049096 -0.001965 0.003378 0.000400 8 H -0.024287 0.492991 -0.042660 0.003087 -0.002020 -0.000168 9 C -0.049096 -0.042660 5.454842 0.384057 0.381412 0.270234 10 H -0.001965 0.003087 0.384057 0.515713 -0.027958 -0.048993 11 H 0.003378 -0.002020 0.381412 -0.027958 0.503652 -0.046822 12 C 0.000400 -0.000168 0.270234 -0.048993 -0.046822 5.243176 13 H -0.000012 -0.000008 -0.041558 -0.000780 -0.000703 0.403690 14 C 0.000793 0.000925 -0.070837 0.001088 0.000888 0.546100 15 H 0.000507 0.000386 -0.002890 0.000055 0.000057 -0.051093 16 H -0.000017 -0.000016 0.002538 -0.000052 -0.000050 -0.051179 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004998 0.000925 0.000052 7 H -0.000012 0.000793 0.000507 -0.000017 8 H -0.000008 0.000925 0.000386 -0.000016 9 C -0.041558 -0.070837 -0.002890 0.002538 10 H -0.000780 0.001088 0.000055 -0.000052 11 H -0.000703 0.000888 0.000057 -0.000050 12 C 0.403690 0.546100 -0.051093 -0.051179 13 H 0.461673 -0.044313 0.002226 -0.002687 14 C -0.044313 5.208901 0.398954 0.397241 15 H 0.002226 0.398954 0.464363 -0.022203 16 H -0.002687 0.397241 -0.022203 0.465269 Mulliken charges: 1 1 C -0.419908 2 H 0.205358 3 H 0.210028 4 C -0.203613 5 H 0.220329 6 C -0.468483 7 H 0.224984 8 H 0.222133 9 C -0.442550 10 H 0.219273 11 H 0.230609 12 C -0.203473 13 H 0.220255 14 C -0.434723 15 H 0.208679 16 H 0.211103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004523 4 C 0.016716 6 C -0.021367 9 C 0.007332 12 C 0.016783 14 C -0.014941 Electronic spatial extent (au): = 851.0339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4143 YY= -38.1409 ZZ= -40.2050 XY= 0.2820 XZ= 0.0040 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7791 ZZ= -1.2849 XY= 0.2820 XZ= 0.0040 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6003 YYY= 0.0924 ZZZ= 0.7293 XYY= -4.5067 XXY= 2.5095 XXZ= -3.7645 XZZ= 4.2691 YZZ= 0.6313 YYZ= -0.0374 XYZ= 5.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0639 YYYY= -142.4353 ZZZZ= -81.5408 XXXY= 13.3079 XXXZ= -0.6447 YYYX= 0.3586 YYYZ= 1.4714 ZZZX= -1.0826 ZZZY= 1.8005 XXYY= -182.6172 XXZZ= -185.1322 YYZZ= -35.7206 XXYZ= 5.6833 YYXZ= -0.7691 ZZXY= -1.9124 N-N= 2.153678418219D+02 E-N=-9.689029878850D+02 KE= 2.312796974154D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|HW2413|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.2100293959,5.4788132694,0.5959364488|H,-2.165610 8194,4.9875107063,0.5796136641|H,-1.2203186725,6.5334593457,0.79527557 94|C,-0.0891468027,4.8235926958,0.380751706|H,0.849893025,5.3502812771 ,0.4055493755|C,0.0032881223,3.3408489785,0.1117210359|H,0.5390315246, 3.1743293174,-0.8180180294|H,-0.9909714093,2.9232259149,0.003215695|C, 0.7463379592,2.6193583332,1.2563900606|H,1.7267421773,3.0726699757,1.3 845830453|H,0.2052203967,2.7904740471,2.1829550761|C,0.9287366999,1.12 93347762,1.0659881767|H,1.4499697833,0.6401019816,1.8713166397|C,0.519 3172454,0.4088003143,0.0431253883|H,-0.0062052462,0.8302611754,-0.7915 960709|H,0.6970945825,-0.6489734284,0.0015559389||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6909705|RMSD=4.217e-009|RMSF=1.454e-005|Dipole= 0.0847144,0.0179978,0.0776745|Quadrupole=0.2074652,0.4585067,-0.665971 9,0.0869229,0.7763737,0.420812|PG=C01 [X(C6H10)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 13:53:34 2015.