Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6140. 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\GAUCHE3 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 -0.92426 -0.43788 3.7918 H -1.92234 -0.6666 3.46506 H -0.81298 0.43982 4.39975 C 0.10575 -1.18943 3.46459 H 1.0881 -0.93055 3.81515 C 0.01333 -2.44283 2.62638 H -1.02115 -2.64875 2.37041 H 0.37244 -3.28664 3.20525 C 0.85306 -2.33677 1.33297 H 0.70954 -3.24398 0.75415 H 0.46826 -1.51868 0.72752 C 2.33924 -2.11154 1.52666 H 2.83173 -2.88328 2.09358 C 3.06152 -1.11507 1.05876 H 4.11894 -1.06489 1.23632 H 2.64402 -0.3125 0.48226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0747 estimate D2E/DX2 ! ! R5 R(4,6) 1.5107 estimate D2E/DX2 ! ! R6 R(6,7) 1.0854 estimate D2E/DX2 ! ! R7 R(6,8) 1.0845 estimate D2E/DX2 ! ! R8 R(6,9) 1.5457 estimate D2E/DX2 ! ! R9 R(9,10) 1.0857 estimate D2E/DX2 ! ! R10 R(9,11) 1.0881 estimate D2E/DX2 ! ! R11 R(9,12) 1.5156 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3167 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2584 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9744 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7671 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7774 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.3156 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.8984 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.2775 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.2168 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.9699 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.0899 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4785 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6718 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4796 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9705 estimate D2E/DX2 ! ! A15 A(6,9,12) 115.8473 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.5506 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.7805 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.8287 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1587 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.2275 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.5948 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.131 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.9357 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9332 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.6845 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.7926 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.4079 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -2.1657 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -119.5887 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 176.7651 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 59.3421 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -61.0692 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -177.3791 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.7539 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -54.7581 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.8671 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -177.379 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.8929 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.5181 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.728 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 59.2628 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -122.3605 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -63.1991 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 115.1776 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -178.3767 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -178.4478 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.4005 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1347 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.7136 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 -0.924258 -0.437880 3.791796 2 1 0 -1.922336 -0.666603 3.465056 3 1 0 -0.812976 0.439820 4.399751 4 6 0 0.105748 -1.189431 3.464589 5 1 0 1.088103 -0.930553 3.815148 6 6 0 0.013334 -2.442830 2.626377 7 1 0 -1.021149 -2.648752 2.370407 8 1 0 0.372445 -3.286643 3.205249 9 6 0 0.853055 -2.336767 1.332969 10 1 0 0.709540 -3.243980 0.754150 11 1 0 0.468258 -1.518685 0.727516 12 6 0 2.339245 -2.111540 1.526659 13 1 0 2.831734 -2.883283 2.093581 14 6 0 3.061519 -1.115065 1.058758 15 1 0 4.118943 -1.064890 1.236315 16 1 0 2.644020 -0.312501 0.482256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.073476 1.824419 0.000000 4 C 1.316360 2.094391 2.091182 0.000000 5 H 2.071924 3.042199 2.415323 1.074677 0.000000 6 C 2.501420 2.757750 3.483865 1.510678 2.203472 7 H 2.630150 2.437070 3.701466 2.144003 3.080330 8 H 3.184482 3.492582 4.088837 2.129949 2.536791 9 C 3.579168 3.877891 4.459848 2.533506 2.862499 10 H 4.446435 4.573692 5.401745 3.454304 3.855511 11 H 3.535117 3.732976 4.354608 2.780538 3.203683 12 C 4.310734 4.899622 4.969969 3.097477 2.863087 13 H 4.792849 5.421789 5.444754 3.489957 3.133241 14 C 4.880010 5.552495 5.347113 3.811842 3.395012 15 H 5.688365 6.451586 6.049405 4.591998 3.981760 16 H 4.868406 5.465719 5.278595 4.013245 3.729750 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 H 1.084469 1.745271 0.000000 9 C 1.545731 2.164776 2.153760 0.000000 10 H 2.152157 2.441694 2.474539 1.085663 0.000000 11 H 2.160249 2.488871 3.045327 1.088072 1.742289 12 C 2.594030 3.506102 2.840217 1.515587 2.129584 13 H 2.901939 3.869929 2.728848 2.189151 2.535328 14 C 3.675844 4.554207 4.068697 2.538713 3.186984 15 H 4.548298 5.496847 4.780077 3.506143 4.074916 16 H 4.007002 4.738844 4.628203 2.833534 3.522741 11 12 13 14 15 11 H 0.000000 12 C 2.119127 0.000000 13 H 3.051931 1.076816 0.000000 14 C 2.645304 1.316653 2.061614 0.000000 15 H 3.713799 2.084970 2.387124 1.073400 0.000000 16 H 2.499794 2.102429 3.039823 1.072739 1.819366 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 -2.517259 -0.742176 0.207556 2 1 0 -3.086219 -0.066416 0.819819 3 1 0 -2.927880 -1.725449 0.077494 4 6 0 -1.379524 -0.386809 -0.351084 5 1 0 -0.841966 -1.089631 -0.961007 6 6 0 -0.757412 0.983493 -0.219187 7 1 0 -1.400212 1.633721 0.365701 8 1 0 -0.663868 1.429268 -1.203365 9 6 0 0.643318 0.922457 0.431594 10 1 0 1.016321 1.936126 0.541170 11 1 0 0.548985 0.516553 1.436703 12 6 0 1.679388 0.098388 -0.306291 13 1 0 1.874166 0.432594 -1.311229 14 6 0 2.358937 -0.928873 0.159029 15 1 0 3.091615 -1.429167 -0.445188 16 1 0 2.224363 -1.316476 1.150202 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9470475 1.8905684 1.6306934 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 216.7402247657 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= 9.81D-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=4722874. 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) = -231.691195175 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17402 -11.16924 -11.16907 -11.16855 -11.15932 Alpha occ. eigenvalues -- -11.15432 -1.09790 -1.04978 -0.97896 -0.86676 Alpha occ. eigenvalues -- -0.76847 -0.74472 -0.65408 -0.63323 -0.60278 Alpha occ. eigenvalues -- -0.59760 -0.55162 -0.52081 -0.50827 -0.47204 Alpha occ. eigenvalues -- -0.46333 -0.36925 -0.35392 Alpha virt. eigenvalues -- 0.18703 0.19301 0.29016 0.29876 0.30575 Alpha virt. eigenvalues -- 0.31178 0.33205 0.35820 0.36367 0.37454 Alpha virt. eigenvalues -- 0.38085 0.38909 0.44216 0.49807 0.53241 Alpha virt. eigenvalues -- 0.60148 0.60632 0.85334 0.88203 0.94725 Alpha virt. eigenvalues -- 0.94986 0.96738 1.01241 1.02938 1.04189 Alpha virt. eigenvalues -- 1.08420 1.10503 1.11728 1.12112 1.14162 Alpha virt. eigenvalues -- 1.17257 1.19825 1.29279 1.31656 1.34798 Alpha virt. eigenvalues -- 1.35074 1.38270 1.39746 1.40894 1.43237 Alpha virt. eigenvalues -- 1.44633 1.50729 1.59296 1.64557 1.64786 Alpha virt. eigenvalues -- 1.74459 1.76353 2.00899 2.08375 2.29951 Alpha virt. eigenvalues -- 2.50053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196127 0.399952 0.396644 0.543853 -0.039511 -0.080690 2 H 0.399952 0.472470 -0.021958 -0.054816 0.002207 -0.001928 3 H 0.396644 -0.021958 0.467684 -0.051593 -0.001983 0.002665 4 C 0.543853 -0.054816 -0.051593 5.284875 0.396569 0.268506 5 H -0.039511 0.002207 -0.001983 0.396569 0.443109 -0.038435 6 C -0.080690 -0.001928 0.002665 0.268506 -0.038435 5.447837 7 H 0.001882 0.002324 0.000055 -0.048763 0.002042 0.394600 8 H 0.000723 0.000079 -0.000068 -0.049231 -0.000180 0.383665 9 C 0.000930 0.000016 -0.000069 -0.090749 -0.001492 0.247818 10 H -0.000036 -0.000001 0.000001 0.004193 0.000011 -0.045626 11 H 0.000825 0.000043 -0.000009 -0.000254 0.000230 -0.042172 12 C 0.000139 -0.000001 0.000001 -0.000398 0.003575 -0.075084 13 H 0.000000 0.000000 0.000000 0.000079 0.000081 0.000401 14 C 0.000030 0.000000 0.000000 0.000247 0.000833 0.000492 15 H 0.000000 0.000000 0.000000 0.000002 0.000018 -0.000057 16 H 0.000002 0.000000 0.000000 0.000026 0.000016 -0.000002 7 8 9 10 11 12 1 C 0.001882 0.000723 0.000930 -0.000036 0.000825 0.000139 2 H 0.002324 0.000079 0.000016 -0.000001 0.000043 -0.000001 3 H 0.000055 -0.000068 -0.000069 0.000001 -0.000009 0.000001 4 C -0.048763 -0.049231 -0.090749 0.004193 -0.000254 -0.000398 5 H 0.002042 -0.000180 -0.001492 0.000011 0.000230 0.003575 6 C 0.394600 0.383665 0.247818 -0.045626 -0.042172 -0.075084 7 H 0.488766 -0.024009 -0.037575 -0.001706 -0.001486 0.003083 8 H -0.024009 0.516576 -0.049719 -0.001159 0.003336 -0.000783 9 C -0.037575 -0.049719 5.450069 0.386140 0.386570 0.270097 10 H -0.001706 -0.001159 0.386140 0.506353 -0.023622 -0.048568 11 H -0.001486 0.003336 0.386570 -0.023622 0.502686 -0.053799 12 C 0.003083 -0.000783 0.270097 -0.048568 -0.053799 5.265701 13 H -0.000040 0.001755 -0.043689 -0.000505 0.002616 0.397446 14 C -0.000038 0.000060 -0.069726 0.000444 0.001558 0.549665 15 H 0.000000 0.000001 0.002472 -0.000064 0.000047 -0.052925 16 H 0.000000 0.000003 -0.001374 0.000048 0.002312 -0.051911 13 14 15 16 1 C 0.000000 0.000030 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000079 0.000247 0.000002 0.000026 5 H 0.000081 0.000833 0.000018 0.000016 6 C 0.000401 0.000492 -0.000057 -0.000002 7 H -0.000040 -0.000038 0.000000 0.000000 8 H 0.001755 0.000060 0.000001 0.000003 9 C -0.043689 -0.069726 0.002472 -0.001374 10 H -0.000505 0.000444 -0.000064 0.000048 11 H 0.002616 0.001558 0.000047 0.002312 12 C 0.397446 0.549665 -0.052925 -0.051911 13 H 0.471497 -0.044746 -0.002471 0.002395 14 C -0.044746 5.188887 0.396879 0.397187 15 H -0.002471 0.396879 0.467273 -0.021962 16 H 0.002395 0.397187 -0.021962 0.464280 Mulliken charges: 1 1 C -0.420868 2 H 0.201613 3 H 0.208630 4 C -0.202548 5 H 0.232911 6 C -0.461990 7 H 0.220864 8 H 0.218952 9 C -0.449719 10 H 0.224095 11 H 0.221118 12 C -0.206237 13 H 0.215183 14 C -0.421771 15 H 0.210785 16 H 0.208980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010625 4 C 0.030363 6 C -0.022173 9 C -0.004506 12 C 0.008946 14 C -0.002006 Electronic spatial extent (au): = 784.1807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1253 Y= 0.3149 Z= -0.0656 Tot= 0.3452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9716 YY= -37.7751 ZZ= -38.7547 XY= -0.9742 XZ= -1.8825 YZ= 0.0860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1378 YY= 1.0587 ZZ= 0.0791 XY= -0.9742 XZ= -1.8825 YZ= 0.0860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8212 YYY= 0.1999 ZZZ= -0.1675 XYY= -0.5800 XXY= -6.4016 XXZ= 2.4051 XZZ= 3.4830 YZZ= 0.4594 YYZ= -0.2093 XYZ= -2.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.7210 YYYY= -214.3586 ZZZZ= -90.9809 XXXY= -12.6500 XXXZ= -28.9852 YYYX= 3.5674 YYYZ= 1.9040 ZZZX= -2.2298 ZZZY= -2.3622 XXYY= -151.4704 XXZZ= -145.8263 YYZZ= -51.0668 XXYZ= 1.5004 YYXZ= 1.0355 ZZXY= -3.9856 N-N= 2.167402247657D+02 E-N=-9.716729010639D+02 KE= 2.312661707099D+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 0.000358994 0.000766892 -0.000511475 2 1 0.000047938 -0.000127398 0.000122824 3 1 -0.000038519 0.000171954 -0.000197449 4 6 -0.003365492 -0.001953825 0.001604301 5 1 0.000670681 0.000212589 -0.001274864 6 6 0.005867022 0.001631628 0.003721499 7 1 0.001217795 0.001360301 -0.000875252 8 1 0.001090812 -0.001630336 0.001538057 9 6 -0.000160739 0.011610472 -0.015148464 10 1 0.001127692 -0.001925241 0.000474952 11 1 -0.002046365 -0.001466095 0.001846482 12 6 -0.001538701 -0.008319884 0.007821482 13 1 0.001265753 -0.000480597 0.001072961 14 6 -0.002474122 -0.000117261 0.000237740 15 1 0.000091311 -0.000030327 0.000052573 16 1 -0.002114062 0.000297129 -0.000485368 ------------------------------------------------------------------- Cartesian Forces: Max 0.015148464 RMS 0.003559515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013014193 RMS 0.002606701 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 --- 0.00230 0.00560 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04105 0.05281 0.05404 0.09217 0.09835 Eigenvalues --- 0.12757 0.13154 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28017 0.30796 0.31282 Eigenvalues --- 0.35036 0.35319 0.35350 0.35460 0.36382 Eigenvalues --- 0.36628 0.36645 0.36794 0.36804 0.36886 Eigenvalues --- 0.62773 0.62847 RFO step: Lambda=-2.80966286D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06022653 RMS(Int)= 0.00162894 Iteration 2 RMS(Cart)= 0.00290031 RMS(Int)= 0.00030336 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00030336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00005 0.00000 -0.00015 -0.00015 2.03096 R2 2.02858 0.00002 0.00000 0.00007 0.00007 2.02864 R3 2.48756 0.00003 0.00000 0.00005 0.00005 2.48761 R4 2.03085 0.00025 0.00000 0.00067 0.00067 2.03152 R5 2.85477 -0.00106 0.00000 -0.00335 -0.00335 2.85142 R6 2.05110 -0.00121 0.00000 -0.00340 -0.00340 2.04770 R7 2.04935 0.00245 0.00000 0.00686 0.00686 2.05621 R8 2.92101 0.00025 0.00000 0.00087 0.00087 2.92188 R9 2.05161 0.00121 0.00000 0.00339 0.00339 2.05499 R10 2.05616 -0.00141 0.00000 -0.00398 -0.00398 2.05218 R11 2.86404 -0.00485 0.00000 -0.01561 -0.01561 2.84843 R12 2.03489 0.00149 0.00000 0.00406 0.00406 2.03895 R13 2.48811 -0.00228 0.00000 -0.00362 -0.00362 2.48449 R14 2.02843 0.00010 0.00000 0.00026 0.00026 2.02869 R15 2.02718 0.00131 0.00000 0.00351 0.00351 2.03070 A1 2.02909 -0.00001 0.00000 -0.00008 -0.00008 2.02902 A2 2.12885 -0.00013 0.00000 -0.00082 -0.00082 2.12803 A3 2.12524 0.00015 0.00000 0.00089 0.00089 2.12613 A4 2.09051 0.00020 0.00000 0.00233 0.00202 2.09252 A5 2.16972 0.00098 0.00000 0.00456 0.00425 2.17397 A6 2.02281 -0.00116 0.00000 -0.00614 -0.00645 2.01636 A7 1.92471 -0.00064 0.00000 -0.01211 -0.01220 1.91251 A8 1.90619 0.00007 0.00000 0.00853 0.00848 1.91468 A9 1.95424 0.00089 0.00000 0.00225 0.00215 1.95639 A10 1.86907 0.00071 0.00000 0.00903 0.00911 1.87818 A11 1.91076 -0.00112 0.00000 -0.01468 -0.01474 1.89602 A12 1.89668 0.00010 0.00000 0.00769 0.00765 1.90433 A13 1.89333 0.00395 0.00000 0.00376 0.00248 1.89580 A14 1.90189 0.00147 0.00000 0.00723 0.00802 1.90992 A15 2.02192 -0.01301 0.00000 -0.06467 -0.06508 1.95684 A16 1.85966 -0.00097 0.00000 0.01917 0.01897 1.87863 A17 1.89858 0.00238 0.00000 -0.00900 -0.01027 1.88831 A18 1.88197 0.00699 0.00000 0.05006 0.05026 1.93222 A19 1.99244 0.00534 0.00000 0.02539 0.02533 2.01777 A20 2.22054 -0.00913 0.00000 -0.04087 -0.04094 2.17960 A21 2.06987 0.00380 0.00000 0.01600 0.01593 2.08580 A22 2.11413 0.00112 0.00000 0.00688 0.00688 2.12101 A23 2.14563 -0.00234 0.00000 -0.01436 -0.01436 2.13127 A24 2.02342 0.00122 0.00000 0.00749 0.00748 2.03090 D1 -3.13609 -0.00033 0.00000 -0.02000 -0.02006 3.12704 D2 -0.01383 0.00061 0.00000 0.02815 0.02821 0.01438 D3 0.00712 -0.00026 0.00000 -0.01783 -0.01789 -0.01077 D4 3.12937 0.00069 0.00000 0.03032 0.03038 -3.12343 D5 -0.03780 0.00025 0.00000 0.00015 0.00016 -0.03764 D6 -2.08722 -0.00029 0.00000 -0.00885 -0.00877 -2.09599 D7 2.09440 -0.00103 0.00000 -0.02567 -0.02562 2.06877 D8 3.08513 0.00117 0.00000 0.04669 0.04662 3.13175 D9 1.03572 0.00064 0.00000 0.03770 0.03768 1.07340 D10 -1.06586 -0.00010 0.00000 0.02087 0.02083 -1.04502 D11 -3.09585 -0.00069 0.00000 0.04863 0.04880 -3.04705 D12 -1.07781 0.00109 0.00000 0.07725 0.07719 -1.00062 D13 1.04720 0.00227 0.00000 0.10323 0.10309 1.15029 D14 -0.95571 -0.00169 0.00000 0.02437 0.02459 -0.93112 D15 1.06233 0.00009 0.00000 0.05300 0.05298 1.11531 D16 -3.09585 0.00127 0.00000 0.07897 0.07888 -3.01696 D17 1.08023 -0.00140 0.00000 0.03138 0.03154 1.11177 D18 3.09827 0.00038 0.00000 0.06001 0.05993 -3.12498 D19 -1.05990 0.00155 0.00000 0.08598 0.08583 -0.97407 D20 1.03433 -0.00024 0.00000 -0.00957 -0.00886 1.02548 D21 -2.13559 0.00019 0.00000 0.01319 0.01393 -2.12166 D22 -1.10303 0.00192 0.00000 0.03858 0.03828 -1.06475 D23 2.01023 0.00235 0.00000 0.06134 0.06107 2.07130 D24 -3.11326 -0.00184 0.00000 -0.00569 -0.00615 -3.11941 D25 0.00000 -0.00141 0.00000 0.01707 0.01664 0.01664 D26 -3.11450 -0.00024 0.00000 -0.01217 -0.01215 -3.12665 D27 0.02444 -0.00014 0.00000 -0.00944 -0.00942 0.01502 D28 -0.00235 0.00022 0.00000 0.01157 0.01155 0.00920 D29 3.13659 0.00031 0.00000 0.01429 0.01427 -3.13232 Item Value Threshold Converged? Maximum Force 0.013014 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.173598 0.001800 NO RMS Displacement 0.060379 0.001200 NO Predicted change in Energy=-1.485227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926632 -0.444276 3.782018 2 1 0 -1.925458 -0.723907 3.500559 3 1 0 -0.829429 0.460667 4.351277 4 6 0 0.120060 -1.167807 3.444664 5 1 0 1.106051 -0.850304 3.732257 6 6 0 0.057283 -2.435308 2.628391 7 1 0 -0.975907 -2.670290 2.401505 8 1 0 0.464309 -3.263483 3.204944 9 6 0 0.838816 -2.310875 1.300071 10 1 0 0.677435 -3.214064 0.716318 11 1 0 0.447708 -1.474923 0.727760 12 6 0 2.320947 -2.155149 1.526055 13 1 0 2.796385 -2.956170 2.070560 14 6 0 3.042649 -1.139005 1.107572 15 1 0 4.099855 -1.089529 1.287441 16 1 0 2.611155 -0.315162 0.569187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074739 0.000000 3 H 1.073511 1.824339 0.000000 4 C 1.316385 2.093875 2.091747 0.000000 5 H 2.073436 3.042977 2.418246 1.075033 0.000000 6 C 2.502629 2.760585 3.484432 1.508908 2.197880 7 H 2.619806 2.428574 3.691336 2.132318 3.068844 8 H 3.196194 3.499688 4.105743 2.137248 2.552122 9 C 3.572262 3.873218 4.446835 2.534264 2.849599 10 H 4.432073 4.552793 5.383977 3.455677 3.855770 11 H 3.504217 3.726171 4.302031 2.753769 3.138562 12 C 4.308506 4.896843 4.974861 3.082176 2.836533 13 H 4.806200 5.415136 5.479323 3.499874 3.170668 14 C 4.836373 5.529988 5.298449 3.742239 3.274558 15 H 5.648436 6.429305 6.007332 4.527527 3.872623 16 H 4.780679 5.416721 5.171435 3.898836 3.543547 6 7 8 9 10 6 C 0.000000 7 H 1.083594 0.000000 8 H 1.088098 1.752602 0.000000 9 C 1.546193 2.153034 2.162466 0.000000 10 H 2.155707 2.422619 2.498224 1.087456 0.000000 11 H 2.164987 2.501401 3.055432 1.085965 1.754285 12 C 2.533340 3.449787 2.737550 1.507326 2.116153 13 H 2.843441 3.797557 2.611484 2.200486 2.527930 14 C 3.592451 4.490867 3.944644 2.503441 3.170676 15 H 4.466728 5.431694 4.649741 3.482273 4.068512 16 H 3.906098 4.665944 4.499862 2.767354 3.487771 11 12 13 14 15 11 H 0.000000 12 C 2.146860 0.000000 13 H 3.084395 1.078964 0.000000 14 C 2.644015 1.314736 2.071252 0.000000 15 H 3.714828 2.087342 2.407625 1.073539 0.000000 16 H 2.459816 2.094127 3.043576 1.074598 1.825311 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 -2.525197 -0.700015 0.197215 2 1 0 -3.107573 0.020117 0.742478 3 1 0 -2.941693 -1.686343 0.119027 4 6 0 -1.364177 -0.392197 -0.341441 5 1 0 -0.802512 -1.142036 -0.868671 6 6 0 -0.711452 0.965193 -0.250632 7 1 0 -1.360828 1.645057 0.288136 8 1 0 -0.567059 1.370415 -1.250083 9 6 0 0.653178 0.906962 0.474009 10 1 0 1.026566 1.921317 0.593281 11 1 0 0.517596 0.487422 1.466442 12 6 0 1.675307 0.117598 -0.303287 13 1 0 1.887672 0.480501 -1.296950 14 6 0 2.304662 -0.945673 0.146044 15 1 0 3.034307 -1.459897 -0.450344 16 1 0 2.119594 -1.347758 1.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0208581 1.9226584 1.6616519 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 217.7191072889 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= 9.60D-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\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001144 0.002761 0.005703 Ang= 0.74 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=4722957. 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) = -231.692486155 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000129486 -0.000100841 -0.000233182 2 1 -0.000085245 -0.000144031 0.000191813 3 1 0.000050293 -0.000140231 0.000122646 4 6 0.000417325 0.000716283 -0.001150777 5 1 0.000043884 -0.000001553 0.000379892 6 6 -0.002774685 -0.000396153 0.001819499 7 1 -0.000921947 -0.000646631 0.001034007 8 1 0.000098168 0.000475133 -0.000780331 9 6 0.001563539 -0.001043018 -0.002366256 10 1 -0.001399995 0.000007955 0.000341624 11 1 0.001375322 -0.000694049 0.001342485 12 6 0.000263745 -0.000144873 0.000170899 13 1 -0.001086650 0.000390132 -0.000924210 14 6 0.002419293 0.001628953 0.000214758 15 1 0.000080704 0.000631859 0.000026451 16 1 -0.000173236 -0.000538936 -0.000189318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774685 RMS 0.000954106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745728 RMS 0.000783431 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.49D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6676D-01 Trust test= 8.69D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00555 0.00624 0.01650 0.01744 Eigenvalues --- 0.03184 0.03191 0.03194 0.03200 0.04102 Eigenvalues --- 0.04366 0.05354 0.05417 0.09037 0.09222 Eigenvalues --- 0.12656 0.13159 0.15661 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.21033 0.21987 Eigenvalues --- 0.22001 0.23218 0.28550 0.31273 0.31473 Eigenvalues --- 0.34997 0.35314 0.35385 0.35712 0.36625 Eigenvalues --- 0.36642 0.36696 0.36795 0.36804 0.36993 Eigenvalues --- 0.62846 0.63477 RFO step: Lambda=-2.83499340D-04 EMin= 2.33220678D-03 Quartic linear search produced a step of -0.08617. Iteration 1 RMS(Cart)= 0.03769895 RMS(Int)= 0.00058683 Iteration 2 RMS(Cart)= 0.00077234 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 0.00007 0.00001 0.00014 0.00016 2.03112 R2 2.02864 -0.00005 -0.00001 -0.00011 -0.00012 2.02853 R3 2.48761 -0.00027 0.00000 -0.00038 -0.00038 2.48722 R4 2.03152 0.00014 -0.00006 0.00045 0.00039 2.03191 R5 2.85142 -0.00007 0.00029 -0.00071 -0.00043 2.85100 R6 2.04770 0.00080 0.00029 0.00156 0.00185 2.04955 R7 2.05621 -0.00074 -0.00059 -0.00087 -0.00146 2.05475 R8 2.92188 0.00275 -0.00008 0.00905 0.00898 2.93086 R9 2.05499 0.00002 -0.00029 0.00055 0.00026 2.05526 R10 2.05218 -0.00174 0.00034 -0.00511 -0.00477 2.04741 R11 2.84843 0.00158 0.00135 0.00232 0.00367 2.85210 R12 2.03895 -0.00123 -0.00035 -0.00248 -0.00283 2.03611 R13 2.48449 0.00259 0.00031 0.00322 0.00353 2.48802 R14 2.02869 0.00011 -0.00002 0.00032 0.00030 2.02899 R15 2.03070 -0.00025 -0.00030 -0.00009 -0.00039 2.03031 A1 2.02902 0.00005 0.00001 0.00026 0.00025 2.02927 A2 2.12803 0.00005 0.00007 0.00018 0.00024 2.12827 A3 2.12613 -0.00010 -0.00008 -0.00041 -0.00050 2.12563 A4 2.09252 -0.00003 -0.00017 0.00001 -0.00015 2.09238 A5 2.17397 -0.00025 -0.00037 -0.00037 -0.00072 2.17324 A6 2.01636 0.00029 0.00056 0.00051 0.00108 2.01744 A7 1.91251 -0.00010 0.00105 -0.00024 0.00083 1.91333 A8 1.91468 0.00080 -0.00073 0.00130 0.00052 1.91520 A9 1.95639 -0.00141 -0.00019 -0.00540 -0.00560 1.95079 A10 1.87818 -0.00042 -0.00078 -0.00080 -0.00157 1.87661 A11 1.89602 0.00165 0.00127 0.01198 0.01327 1.90929 A12 1.90433 -0.00047 -0.00066 -0.00660 -0.00727 1.89706 A13 1.89580 -0.00094 -0.00021 -0.00202 -0.00213 1.89367 A14 1.90992 -0.00010 -0.00069 -0.00432 -0.00512 1.90479 A15 1.95684 0.00069 0.00561 -0.00733 -0.00172 1.95512 A16 1.87863 0.00030 -0.00163 0.00516 0.00356 1.88219 A17 1.88831 0.00101 0.00088 0.01242 0.01343 1.90174 A18 1.93222 -0.00097 -0.00433 -0.00319 -0.00757 1.92466 A19 2.01777 -0.00133 -0.00218 -0.00279 -0.00498 2.01279 A20 2.17960 0.00123 0.00353 -0.00107 0.00246 2.18205 A21 2.08580 0.00010 -0.00137 0.00391 0.00253 2.08833 A22 2.12101 0.00099 -0.00059 0.00668 0.00609 2.12710 A23 2.13127 -0.00088 0.00124 -0.00717 -0.00593 2.12534 A24 2.03090 -0.00011 -0.00064 0.00048 -0.00016 2.03074 D1 3.12704 0.00036 0.00173 0.01010 0.01184 3.13887 D2 0.01438 0.00007 -0.00243 0.00318 0.00074 0.01512 D3 -0.01077 0.00000 0.00154 0.00026 0.00180 -0.00897 D4 -3.12343 -0.00029 -0.00262 -0.00667 -0.00929 -3.13272 D5 -0.03764 -0.00019 -0.00001 0.01119 0.01118 -0.02646 D6 -2.09599 -0.00009 0.00076 0.01153 0.01228 -2.08371 D7 2.06877 0.00090 0.00221 0.02261 0.02481 2.09358 D8 3.13175 -0.00047 -0.00402 0.00454 0.00053 3.13228 D9 1.07340 -0.00037 -0.00325 0.00488 0.00163 1.07503 D10 -1.04502 0.00062 -0.00180 0.01596 0.01417 -1.03086 D11 -3.04705 0.00045 -0.00421 0.05998 0.05577 -2.99128 D12 -1.00062 0.00021 -0.00665 0.06260 0.05596 -0.94466 D13 1.15029 -0.00063 -0.00888 0.05038 0.04153 1.19182 D14 -0.93112 0.00053 -0.00212 0.06436 0.06222 -0.86890 D15 1.11531 0.00030 -0.00457 0.06698 0.06242 1.17772 D16 -3.01696 -0.00054 -0.00680 0.05476 0.04798 -2.96898 D17 1.11177 0.00069 -0.00272 0.06646 0.06370 1.17548 D18 -3.12498 0.00046 -0.00516 0.06908 0.06390 -3.06109 D19 -0.97407 -0.00038 -0.00740 0.05686 0.04946 -0.92461 D20 1.02548 0.00018 0.00076 0.02756 0.02827 1.05374 D21 -2.12166 0.00031 -0.00120 0.03850 0.03722 -2.08444 D22 -1.06475 0.00025 -0.00330 0.02639 0.02311 -1.04164 D23 2.07130 0.00038 -0.00526 0.03733 0.03207 2.10337 D24 -3.11941 -0.00016 0.00053 0.01450 0.01510 -3.10431 D25 0.01664 -0.00003 -0.00143 0.02544 0.02405 0.04069 D26 -3.12665 -0.00033 0.00105 -0.01328 -0.01225 -3.13890 D27 0.01502 -0.00040 0.00081 -0.01477 -0.01397 0.00105 D28 0.00920 -0.00020 -0.00100 -0.00197 -0.00296 0.00624 D29 -3.13232 -0.00027 -0.00123 -0.00346 -0.00468 -3.13700 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.102848 0.001800 NO RMS Displacement 0.037748 0.001200 NO Predicted change in Energy=-1.526623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944193 -0.447098 3.780445 2 1 0 -1.941855 -0.762967 3.535214 3 1 0 -0.858528 0.466669 4.337210 4 6 0 0.114097 -1.144114 3.424738 5 1 0 1.097396 -0.795879 3.685509 6 6 0 0.065917 -2.428045 2.633965 7 1 0 -0.966259 -2.693506 2.432865 8 1 0 0.503840 -3.234802 3.216754 9 6 0 0.837185 -2.307544 1.293797 10 1 0 0.642104 -3.198951 0.702020 11 1 0 0.460441 -1.454215 0.742670 12 6 0 2.325534 -2.176617 1.507243 13 1 0 2.792276 -3.002502 2.018122 14 6 0 3.056488 -1.150844 1.123911 15 1 0 4.114884 -1.111457 1.300176 16 1 0 2.625897 -0.307710 0.615941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073450 1.824500 0.000000 4 C 1.316183 2.093900 2.091226 0.000000 5 H 2.073341 3.043142 2.417514 1.075242 0.000000 6 C 2.501778 2.759689 3.483534 1.508682 2.198559 7 H 2.619696 2.427743 3.691184 2.133447 3.070632 8 H 3.191526 3.491820 4.100286 2.136851 2.553504 9 C 3.580221 3.890081 4.453545 2.533246 2.841326 10 H 4.423317 4.542890 5.376176 3.451716 3.857882 11 H 3.495047 3.747952 4.283712 2.722059 3.082113 12 C 4.341635 4.931701 5.013374 3.103756 2.856502 13 H 4.857681 5.452438 5.544518 3.550326 3.243761 14 C 4.853646 5.563116 5.316859 3.735173 3.244354 15 H 5.673391 6.465364 6.037291 4.530025 3.859358 16 H 4.772741 5.440016 5.156425 3.859799 3.463651 6 7 8 9 10 6 C 0.000000 7 H 1.084573 0.000000 8 H 1.087325 1.751764 0.000000 9 C 1.550943 2.167684 2.160715 0.000000 10 H 2.158402 2.416223 2.518788 1.087594 0.000000 11 H 2.163560 2.535365 3.048519 1.083442 1.754639 12 C 2.537437 3.458302 2.713070 1.509266 2.127789 13 H 2.853470 3.793953 2.593766 2.197725 2.528627 14 C 3.585390 4.502851 3.903701 2.508411 3.194054 15 H 4.461674 5.440945 4.606680 3.489123 4.095805 16 H 3.888668 4.679404 4.453675 2.767367 3.507437 11 12 13 14 15 11 H 0.000000 12 C 2.141263 0.000000 13 H 3.075943 1.077465 0.000000 14 C 2.641371 1.316605 2.073176 0.000000 15 H 3.712580 2.092658 2.416773 1.073696 0.000000 16 H 2.453514 2.092236 3.042317 1.074391 1.825177 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 -2.542614 -0.684142 0.186741 2 1 0 -3.139441 0.058753 0.683879 3 1 0 -2.965008 -1.669014 0.124240 4 6 0 -1.362610 -0.402112 -0.323539 5 1 0 -0.792247 -1.171783 -0.811841 6 6 0 -0.706624 0.955078 -0.261577 7 1 0 -1.365756 1.655739 0.239341 8 1 0 -0.537701 1.327525 -1.269061 9 6 0 0.652512 0.903603 0.483758 10 1 0 1.003326 1.922267 0.632468 11 1 0 0.505548 0.457289 1.460002 12 6 0 1.694253 0.134420 -0.291496 13 1 0 1.930904 0.531540 -1.264749 14 6 0 2.303328 -0.952411 0.134267 15 1 0 3.040284 -1.459019 -0.459928 16 1 0 2.090624 -1.379909 1.096722 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0825038 1.9115255 1.6523822 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 217.5358189619 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= 9.73D-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\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000521 0.001682 0.000966 Ang= -0.23 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=4722943. 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) = -231.692638985 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000149749 -0.000182668 0.000380303 2 1 0.000001715 0.000092664 -0.000108688 3 1 0.000008949 0.000083356 -0.000113546 4 6 0.000385133 -0.000034009 -0.000039115 5 1 0.000025598 0.000002283 -0.000133543 6 6 -0.000599177 -0.000034541 0.000960006 7 1 0.000178389 -0.000056643 -0.000118055 8 1 -0.000108024 0.000063302 -0.000034256 9 6 0.000200072 -0.000513230 -0.000976415 10 1 0.000058776 0.000339831 0.000337389 11 1 0.000056521 0.000042286 -0.000272449 12 6 0.000233417 0.000335167 0.000200196 13 1 -0.000074633 -0.000062440 -0.000299911 14 6 -0.000008937 -0.000023752 0.000300644 15 1 -0.000209233 -0.000033409 0.000067001 16 1 0.000001183 -0.000018196 -0.000149561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976415 RMS 0.000281222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818355 RMS 0.000174142 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-04 DEPred=-1.53D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6669D-01 Trust test= 1.00D+00 RLast= 1.89D-01 DXMaxT set to 5.67D-01 ITU= 1 1 0 Eigenvalues --- 0.00292 0.00484 0.00618 0.01652 0.01751 Eigenvalues --- 0.03109 0.03191 0.03196 0.03261 0.04133 Eigenvalues --- 0.04214 0.05345 0.05414 0.09029 0.09216 Eigenvalues --- 0.12814 0.12981 0.15499 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16078 0.20438 0.21994 Eigenvalues --- 0.22014 0.23277 0.27772 0.31270 0.31399 Eigenvalues --- 0.35071 0.35356 0.35486 0.35867 0.36579 Eigenvalues --- 0.36631 0.36646 0.36794 0.36847 0.37089 Eigenvalues --- 0.62843 0.64000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.41307111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01832 -0.01832 Iteration 1 RMS(Cart)= 0.01999460 RMS(Int)= 0.00008369 Iteration 2 RMS(Cart)= 0.00016156 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 R2 2.02853 0.00001 0.00000 0.00002 0.00002 2.02855 R3 2.48722 0.00015 -0.00001 0.00020 0.00019 2.48741 R4 2.03191 -0.00001 0.00001 0.00005 0.00005 2.03197 R5 2.85100 -0.00003 -0.00001 -0.00025 -0.00026 2.85074 R6 2.04955 -0.00013 0.00003 -0.00024 -0.00020 2.04935 R7 2.05475 -0.00011 -0.00003 -0.00032 -0.00035 2.05440 R8 2.93086 0.00082 0.00016 0.00419 0.00436 2.93522 R9 2.05526 -0.00047 0.00000 -0.00124 -0.00124 2.05402 R10 2.04741 0.00015 -0.00009 -0.00029 -0.00038 2.04703 R11 2.85210 -0.00002 0.00007 -0.00002 0.00005 2.85215 R12 2.03611 -0.00013 -0.00005 -0.00062 -0.00067 2.03544 R13 2.48802 -0.00024 0.00006 -0.00003 0.00004 2.48806 R14 2.02899 -0.00020 0.00001 -0.00050 -0.00049 2.02850 R15 2.03031 0.00006 -0.00001 0.00020 0.00019 2.03050 A1 2.02927 -0.00002 0.00000 -0.00006 -0.00006 2.02921 A2 2.12827 0.00003 0.00000 0.00023 0.00023 2.12850 A3 2.12563 -0.00002 -0.00001 -0.00014 -0.00015 2.12548 A4 2.09238 0.00004 0.00000 0.00035 0.00035 2.09272 A5 2.17324 0.00005 -0.00001 0.00025 0.00024 2.17348 A6 2.01744 -0.00010 0.00002 -0.00063 -0.00061 2.01683 A7 1.91333 0.00030 0.00002 0.00278 0.00280 1.91613 A8 1.91520 0.00000 0.00001 -0.00080 -0.00080 1.91440 A9 1.95079 -0.00033 -0.00010 -0.00224 -0.00235 1.94844 A10 1.87661 -0.00006 -0.00003 -0.00007 -0.00009 1.87652 A11 1.90929 -0.00002 0.00024 0.00146 0.00170 1.91099 A12 1.89706 0.00011 -0.00013 -0.00108 -0.00121 1.89585 A13 1.89367 0.00012 -0.00004 0.00077 0.00073 1.89440 A14 1.90479 0.00027 -0.00009 0.00068 0.00058 1.90537 A15 1.95512 -0.00052 -0.00003 -0.00459 -0.00462 1.95050 A16 1.88219 -0.00010 0.00007 0.00103 0.00110 1.88328 A17 1.90174 0.00024 0.00025 0.00326 0.00351 1.90525 A18 1.92466 0.00001 -0.00014 -0.00092 -0.00106 1.92360 A19 2.01279 -0.00010 -0.00009 -0.00056 -0.00065 2.01214 A20 2.18205 0.00004 0.00004 -0.00060 -0.00056 2.18150 A21 2.08833 0.00006 0.00005 0.00115 0.00120 2.08953 A22 2.12710 -0.00009 0.00011 0.00040 0.00051 2.12761 A23 2.12534 0.00005 -0.00011 -0.00088 -0.00099 2.12436 A24 2.03074 0.00005 0.00000 0.00047 0.00047 2.03121 D1 3.13887 -0.00014 0.00022 -0.00385 -0.00364 3.13524 D2 0.01512 -0.00010 0.00001 -0.00202 -0.00201 0.01311 D3 -0.00897 0.00010 0.00003 0.00263 0.00267 -0.00630 D4 -3.13272 0.00014 -0.00017 0.00447 0.00430 -3.12842 D5 -0.02646 0.00007 0.00020 0.00762 0.00783 -0.01863 D6 -2.08371 -0.00003 0.00022 0.00653 0.00675 -2.07696 D7 2.09358 0.00004 0.00045 0.00989 0.01035 2.10393 D8 3.13228 0.00010 0.00001 0.00938 0.00939 -3.14152 D9 1.07503 0.00000 0.00003 0.00828 0.00831 1.08334 D10 -1.03086 0.00007 0.00026 0.01165 0.01190 -1.01895 D11 -2.99128 -0.00016 0.00102 -0.01839 -0.01736 -3.00865 D12 -0.94466 -0.00007 0.00103 -0.01634 -0.01532 -0.95998 D13 1.19182 -0.00022 0.00076 -0.02009 -0.01933 1.17249 D14 -0.86890 -0.00002 0.00114 -0.01535 -0.01421 -0.88311 D15 1.17772 0.00008 0.00114 -0.01331 -0.01216 1.16556 D16 -2.96898 -0.00007 0.00088 -0.01706 -0.01618 -2.98516 D17 1.17548 -0.00003 0.00117 -0.01523 -0.01406 1.16142 D18 -3.06109 0.00007 0.00117 -0.01318 -0.01201 -3.07310 D19 -0.92461 -0.00009 0.00091 -0.01693 -0.01603 -0.94063 D20 1.05374 0.00010 0.00052 0.02357 0.02408 1.07782 D21 -2.08444 0.00010 0.00068 0.02541 0.02609 -2.05835 D22 -1.04164 0.00012 0.00042 0.02334 0.02376 -1.01788 D23 2.10337 0.00012 0.00059 0.02518 0.02576 2.12913 D24 -3.10431 0.00009 0.00028 0.02065 0.02093 -3.08338 D25 0.04069 0.00009 0.00044 0.02249 0.02293 0.06363 D26 -3.13890 -0.00007 -0.00022 -0.00413 -0.00435 3.13994 D27 0.00105 -0.00012 -0.00026 -0.00599 -0.00624 -0.00520 D28 0.00624 -0.00007 -0.00005 -0.00221 -0.00226 0.00398 D29 -3.13700 -0.00012 -0.00009 -0.00407 -0.00416 -3.14115 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.052213 0.001800 NO RMS Displacement 0.020014 0.001200 NO Predicted change in Energy=-2.009493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927885 -0.442110 3.778407 2 1 0 -1.929516 -0.752030 3.541901 3 1 0 -0.831669 0.474892 4.328105 4 6 0 0.123272 -1.146188 3.415166 5 1 0 1.111087 -0.802162 3.664312 6 6 0 0.061040 -2.432193 2.629018 7 1 0 -0.973080 -2.691026 2.429845 8 1 0 0.493805 -3.240147 3.213657 9 6 0 0.835213 -2.321134 1.287040 10 1 0 0.646485 -3.218741 0.703837 11 1 0 0.456849 -1.474526 0.727126 12 6 0 2.321230 -2.177676 1.508702 13 1 0 2.793545 -3.005337 2.010759 14 6 0 3.042188 -1.138266 1.143534 15 1 0 4.098473 -1.087594 1.327806 16 1 0 2.604189 -0.295344 0.641364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073460 1.824478 0.000000 4 C 1.316283 2.094125 2.091236 0.000000 5 H 2.073659 3.043479 2.417806 1.075271 0.000000 6 C 2.501899 2.760184 3.483528 1.508545 2.198053 7 H 2.622648 2.431285 3.694106 2.135268 3.071721 8 H 3.188911 3.488689 4.098827 2.136015 2.554975 9 C 3.584153 3.897463 4.454698 2.533038 2.834574 10 H 4.431850 4.557965 5.381744 3.452612 3.849691 11 H 3.506235 3.760279 4.292732 2.728486 3.083368 12 C 4.326719 4.922927 4.992586 3.087004 2.828982 13 H 4.852190 5.452439 5.533919 3.543889 3.227830 14 C 4.815461 5.533460 5.267877 3.698708 3.193186 15 H 5.629064 6.430511 5.979085 4.490293 3.803315 16 H 4.726322 5.401496 5.098082 3.817442 3.409462 6 7 8 9 10 6 C 0.000000 7 H 1.084467 0.000000 8 H 1.087142 1.751469 0.000000 9 C 1.553249 2.170886 2.161711 0.000000 10 H 2.160491 2.424990 2.514550 1.086941 0.000000 11 H 2.165868 2.534526 3.049856 1.083240 1.754648 12 C 2.535418 3.458975 2.715731 1.509291 2.129881 13 H 2.859602 3.802879 2.605936 2.197036 2.522589 14 C 3.573255 4.493109 3.898405 2.508088 3.203295 15 H 4.449940 5.431955 4.602559 3.488861 4.104552 16 H 3.870981 4.662060 4.443227 2.765863 3.518914 11 12 13 14 15 11 H 0.000000 12 C 2.140374 0.000000 13 H 3.074288 1.077110 0.000000 14 C 2.640160 1.316625 2.073610 0.000000 15 H 3.711059 2.092748 2.418057 1.073435 0.000000 16 H 2.451304 2.091773 3.042230 1.074493 1.825308 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 -2.531006 -0.689512 0.183731 2 1 0 -3.135951 0.049896 0.676243 3 1 0 -2.943419 -1.678897 0.125853 4 6 0 -1.350233 -0.400027 -0.320823 5 1 0 -0.770045 -1.167088 -0.801662 6 6 0 -0.705131 0.962287 -0.260385 7 1 0 -1.367090 1.660030 0.240647 8 1 0 -0.539913 1.334323 -1.268438 9 6 0 0.658670 0.917771 0.481671 10 1 0 1.012715 1.936674 0.615569 11 1 0 0.515352 0.483282 1.463551 12 6 0 1.690383 0.132264 -0.290669 13 1 0 1.938134 0.528011 -1.261323 14 6 0 2.276182 -0.967404 0.134855 15 1 0 3.004056 -1.488208 -0.457787 16 1 0 2.052968 -1.390304 1.097075 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9836056 1.9357269 1.6635745 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 217.7335112195 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= 9.73D-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\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000952 0.000223 0.001013 Ang= 0.16 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=4722969. 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) = -231.692654618 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000040082 0.000033173 -0.000068037 2 1 0.000005196 0.000011418 0.000012376 3 1 -0.000006618 -0.000036157 0.000094790 4 6 -0.000096213 0.000126113 0.000017465 5 1 -0.000167509 -0.000072719 -0.000040598 6 6 0.000181628 0.000040346 0.000270682 7 1 0.000143974 0.000094150 -0.000197460 8 1 -0.000007254 -0.000078718 -0.000014346 9 6 -0.000088951 -0.000121004 0.000235481 10 1 0.000106393 0.000092304 0.000157493 11 1 -0.000171470 0.000136736 -0.000217854 12 6 0.000170709 0.000032791 -0.000312628 13 1 0.000135428 -0.000082927 -0.000013944 14 6 -0.000221844 -0.000153406 0.000007682 15 1 -0.000018404 -0.000058332 0.000053094 16 1 0.000075017 0.000036232 0.000015805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312628 RMS 0.000122432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540007 RMS 0.000142438 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.56D-05 DEPred=-2.01D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 9.5306D-01 2.3793D-01 Trust test= 7.78D-01 RLast= 7.93D-02 DXMaxT set to 5.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.00403 0.00619 0.01658 0.01767 Eigenvalues --- 0.03093 0.03192 0.03201 0.03319 0.04157 Eigenvalues --- 0.04996 0.05391 0.05487 0.08974 0.09224 Eigenvalues --- 0.12781 0.13292 0.15929 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16285 0.21934 0.21997 Eigenvalues --- 0.23052 0.24820 0.26928 0.31266 0.31389 Eigenvalues --- 0.35074 0.35273 0.35417 0.35891 0.36581 Eigenvalues --- 0.36629 0.36793 0.36834 0.36899 0.37312 Eigenvalues --- 0.62837 0.64255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.20906031D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80665 0.22962 -0.03627 Iteration 1 RMS(Cart)= 0.00892245 RMS(Int)= 0.00002999 Iteration 2 RMS(Cart)= 0.00004450 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03113 -0.00001 0.00000 -0.00002 -0.00002 2.03111 R2 2.02855 0.00002 -0.00001 0.00005 0.00004 2.02859 R3 2.48741 0.00005 -0.00005 0.00015 0.00010 2.48751 R4 2.03197 -0.00019 0.00000 -0.00039 -0.00039 2.03158 R5 2.85074 0.00005 0.00003 0.00005 0.00008 2.85082 R6 2.04935 -0.00012 0.00011 -0.00039 -0.00029 2.04906 R7 2.05440 0.00005 0.00001 -0.00003 -0.00002 2.05438 R8 2.93522 0.00005 -0.00052 0.00164 0.00113 2.93634 R9 2.05402 -0.00018 0.00025 -0.00093 -0.00068 2.05334 R10 2.04703 0.00028 -0.00010 0.00064 0.00054 2.04757 R11 2.85215 0.00008 0.00012 0.00020 0.00032 2.85247 R12 2.03544 0.00012 0.00003 0.00004 0.00007 2.03551 R13 2.48806 -0.00025 0.00012 -0.00039 -0.00026 2.48780 R14 2.02850 -0.00001 0.00011 -0.00024 -0.00013 2.02837 R15 2.03050 -0.00001 -0.00005 0.00005 0.00000 2.03050 A1 2.02921 -0.00001 0.00002 -0.00009 -0.00007 2.02914 A2 2.12850 0.00002 -0.00004 0.00016 0.00013 2.12863 A3 2.12548 0.00000 0.00001 -0.00007 -0.00006 2.12542 A4 2.09272 0.00000 -0.00007 0.00017 0.00010 2.09282 A5 2.17348 0.00002 -0.00007 0.00017 0.00010 2.17358 A6 2.01683 -0.00002 0.00016 -0.00032 -0.00016 2.01667 A7 1.91613 -0.00015 -0.00051 -0.00004 -0.00055 1.91558 A8 1.91440 -0.00006 0.00017 0.00093 0.00110 1.91550 A9 1.94844 0.00054 0.00025 0.00120 0.00145 1.94989 A10 1.87652 0.00012 -0.00004 0.00006 0.00003 1.87655 A11 1.91099 -0.00035 0.00015 -0.00232 -0.00217 1.90882 A12 1.89585 -0.00012 -0.00003 0.00012 0.00009 1.89594 A13 1.89440 -0.00013 -0.00022 -0.00089 -0.00111 1.89329 A14 1.90537 -0.00014 -0.00030 0.00076 0.00046 1.90583 A15 1.95050 0.00049 0.00083 0.00046 0.00129 1.95179 A16 1.88328 0.00006 -0.00008 -0.00021 -0.00029 1.88300 A17 1.90525 -0.00027 -0.00019 -0.00107 -0.00126 1.90398 A18 1.92360 -0.00001 -0.00007 0.00090 0.00083 1.92443 A19 2.01214 0.00003 -0.00006 -0.00005 -0.00010 2.01204 A20 2.18150 0.00011 0.00020 0.00032 0.00052 2.18201 A21 2.08953 -0.00014 -0.00014 -0.00028 -0.00042 2.08912 A22 2.12761 -0.00016 0.00012 -0.00080 -0.00067 2.12694 A23 2.12436 0.00016 -0.00002 0.00066 0.00064 2.12500 A24 2.03121 0.00000 -0.00010 0.00013 0.00004 2.03125 D1 3.13524 0.00003 0.00113 -0.00050 0.00063 3.13587 D2 0.01311 -0.00002 0.00041 -0.00207 -0.00166 0.01146 D3 -0.00630 -0.00006 -0.00045 0.00019 -0.00026 -0.00656 D4 -3.12842 -0.00011 -0.00117 -0.00138 -0.00255 -3.13097 D5 -0.01863 0.00010 -0.00111 0.00597 0.00486 -0.01377 D6 -2.07696 0.00008 -0.00086 0.00536 0.00450 -2.07246 D7 2.10393 -0.00008 -0.00110 0.00381 0.00270 2.10663 D8 -3.14152 0.00005 -0.00180 0.00445 0.00266 -3.13886 D9 1.08334 0.00003 -0.00155 0.00385 0.00230 1.08564 D10 -1.01895 -0.00013 -0.00179 0.00229 0.00050 -1.01845 D11 -3.00865 0.00011 0.00538 0.00426 0.00965 -2.99900 D12 -0.95998 0.00002 0.00499 0.00394 0.00893 -0.95105 D13 1.17249 0.00023 0.00524 0.00590 0.01114 1.18363 D14 -0.88311 0.00004 0.00500 0.00342 0.00842 -0.87469 D15 1.16556 -0.00004 0.00462 0.00309 0.00770 1.17326 D16 -2.98516 0.00016 0.00487 0.00505 0.00992 -2.97524 D17 1.16142 -0.00008 0.00503 0.00226 0.00729 1.16871 D18 -3.07310 -0.00017 0.00464 0.00194 0.00658 -3.06653 D19 -0.94063 0.00004 0.00489 0.00390 0.00879 -0.93184 D20 1.07782 -0.00002 -0.00363 0.01248 0.00885 1.08667 D21 -2.05835 -0.00003 -0.00369 0.01246 0.00876 -2.04959 D22 -1.01788 0.00002 -0.00376 0.01401 0.01025 -1.00763 D23 2.12913 0.00001 -0.00382 0.01399 0.01017 2.13930 D24 -3.08338 0.00012 -0.00350 0.01437 0.01088 -3.07250 D25 0.06363 0.00011 -0.00356 0.01436 0.01079 0.07442 D26 3.13994 -0.00002 0.00040 -0.00163 -0.00124 3.13870 D27 -0.00520 0.00002 0.00070 -0.00150 -0.00080 -0.00600 D28 0.00398 -0.00003 0.00033 -0.00165 -0.00132 0.00266 D29 -3.14115 0.00001 0.00063 -0.00152 -0.00089 3.14114 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031334 0.001800 NO RMS Displacement 0.008930 0.001200 NO Predicted change in Energy=-5.732285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934430 -0.442706 3.779489 2 1 0 -1.934697 -0.759716 3.546679 3 1 0 -0.842730 0.475375 4.328197 4 6 0 0.120415 -1.140164 3.413987 5 1 0 1.106465 -0.789455 3.659908 6 6 0 0.064563 -2.428882 2.631730 7 1 0 -0.968290 -2.692810 2.433503 8 1 0 0.501251 -3.233626 3.217860 9 6 0 0.835585 -2.319279 1.287131 10 1 0 0.641867 -3.216068 0.704982 11 1 0 0.457930 -1.471486 0.727978 12 6 0 2.323289 -2.182448 1.502744 13 1 0 2.795523 -3.016552 1.994178 14 6 0 3.046049 -1.142053 1.144516 15 1 0 4.103088 -1.097045 1.325496 16 1 0 2.609349 -0.292670 0.652199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074816 0.000000 3 H 1.073481 1.824449 0.000000 4 C 1.316335 2.094238 2.091266 0.000000 5 H 2.073593 3.043414 2.417802 1.075066 0.000000 6 C 2.502046 2.760486 3.483660 1.508589 2.197823 7 H 2.622173 2.431040 3.693647 2.134792 3.071064 8 H 3.188393 3.487434 4.098271 2.136841 2.556494 9 C 3.586966 3.900288 4.458128 2.534817 2.836160 10 H 4.430445 4.554952 5.381307 3.452535 3.851738 11 H 3.508386 3.765150 4.294596 2.727331 3.079281 12 C 4.338548 4.932776 5.007083 3.097073 2.841556 13 H 4.870787 5.466127 5.556805 3.562708 3.253849 14 C 4.824560 5.542959 5.279630 3.702680 3.195858 15 H 5.641527 6.442227 5.995817 4.497259 3.811015 16 H 4.728723 5.407818 5.100950 3.813202 3.398789 6 7 8 9 10 6 C 0.000000 7 H 1.084314 0.000000 8 H 1.087133 1.751357 0.000000 9 C 1.553845 2.169714 2.162296 0.000000 10 H 2.159931 2.419543 2.516870 1.086579 0.000000 11 H 2.166937 2.536641 3.050660 1.083525 1.754402 12 C 2.537160 3.458507 2.714115 1.509462 2.128843 13 H 2.865305 3.803170 2.609253 2.197149 2.517949 14 C 3.571693 4.492355 3.892227 2.508456 3.205436 15 H 4.448564 5.430748 4.595569 3.488826 4.105526 16 H 3.867542 4.661890 4.435754 2.767042 3.524206 11 12 13 14 15 11 H 0.000000 12 C 2.141330 0.000000 13 H 3.074871 1.077145 0.000000 14 C 2.642043 1.316485 2.073267 0.000000 15 H 3.712737 2.092177 2.416893 1.073365 0.000000 16 H 2.454374 2.092013 3.042220 1.074493 1.825269 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 -2.537828 -0.683840 0.181943 2 1 0 -3.142199 0.060585 0.667532 3 1 0 -2.954497 -1.671590 0.126284 4 6 0 -1.353193 -0.402015 -0.318009 5 1 0 -0.774133 -1.173681 -0.792338 6 6 0 -0.703287 0.958298 -0.263117 7 1 0 -1.363618 1.660156 0.233971 8 1 0 -0.534829 1.325938 -1.272235 9 6 0 0.658862 0.915124 0.483286 10 1 0 1.009121 1.934582 0.619961 11 1 0 0.513835 0.478702 1.464372 12 6 0 1.696692 0.135684 -0.287335 13 1 0 1.953242 0.540257 -1.252086 14 6 0 2.278083 -0.968336 0.132494 15 1 0 3.009648 -1.484058 -0.459920 16 1 0 2.047457 -1.400384 1.088884 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0108571 1.9288907 1.6592261 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 217.6459985491 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= 9.79D-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\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 0.000347 0.000423 Ang= -0.07 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=4722955. 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) = -231.692660404 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000017319 -0.000006852 -0.000063155 2 1 0.000006917 -0.000007752 0.000013538 3 1 0.000002432 -0.000011955 0.000020210 4 6 -0.000048030 -0.000092574 0.000052650 5 1 0.000015155 0.000008089 -0.000020045 6 6 0.000153322 0.000136493 -0.000179259 7 1 -0.000013741 0.000039417 -0.000086830 8 1 0.000016934 0.000015624 0.000026634 9 6 0.000012236 0.000024260 0.000311968 10 1 0.000009292 -0.000085251 -0.000015446 11 1 -0.000078534 0.000020683 -0.000033678 12 6 -0.000125275 -0.000004108 -0.000097817 13 1 0.000071081 -0.000034693 0.000046452 14 6 -0.000134149 0.000007635 0.000002683 15 1 0.000057198 -0.000026420 -0.000004985 16 1 0.000037845 0.000017406 0.000027079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311968 RMS 0.000075819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284700 RMS 0.000052489 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 1 2 3 4 5 DE= -5.79D-06 DEPred=-5.73D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 9.5306D-01 1.1198D-01 Trust test= 1.01D+00 RLast= 3.73D-02 DXMaxT set to 5.67D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00273 0.00377 0.00619 0.01656 0.01781 Eigenvalues --- 0.03165 0.03191 0.03207 0.03318 0.04149 Eigenvalues --- 0.04969 0.05374 0.05530 0.08947 0.09225 Eigenvalues --- 0.12723 0.13175 0.15747 0.15989 0.16000 Eigenvalues --- 0.16002 0.16018 0.16113 0.21866 0.22009 Eigenvalues --- 0.22960 0.23454 0.28844 0.31246 0.32540 Eigenvalues --- 0.35088 0.35384 0.35595 0.35998 0.36625 Eigenvalues --- 0.36728 0.36790 0.36799 0.37003 0.37205 Eigenvalues --- 0.62893 0.64067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.13634883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10393 -0.07465 -0.06183 0.03254 Iteration 1 RMS(Cart)= 0.00222289 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00001 -0.00001 -0.00001 -0.00002 2.03109 R2 2.02859 0.00000 0.00001 0.00000 0.00000 2.02859 R3 2.48751 -0.00004 0.00003 -0.00010 -0.00007 2.48744 R4 2.03158 0.00001 -0.00005 0.00005 0.00000 2.03158 R5 2.85082 -0.00009 0.00001 -0.00034 -0.00032 2.85050 R6 2.04906 0.00002 -0.00010 0.00015 0.00005 2.04911 R7 2.05438 0.00001 0.00004 -0.00003 0.00000 2.05438 R8 2.93634 -0.00028 -0.00005 -0.00080 -0.00084 2.93550 R9 2.05334 0.00008 -0.00012 0.00027 0.00015 2.05349 R10 2.04757 0.00006 0.00020 -0.00001 0.00019 2.04776 R11 2.85247 -0.00010 -0.00008 -0.00017 -0.00025 2.85222 R12 2.03551 0.00008 0.00008 0.00012 0.00020 2.03571 R13 2.48780 -0.00003 -0.00014 0.00011 -0.00003 2.48776 R14 2.02837 0.00005 -0.00004 0.00019 0.00015 2.02851 R15 2.03050 -0.00001 0.00002 -0.00007 -0.00005 2.03045 A1 2.02914 0.00000 -0.00002 0.00004 0.00002 2.02916 A2 2.12863 0.00000 0.00001 0.00000 0.00001 2.12864 A3 2.12542 0.00000 0.00001 -0.00004 -0.00003 2.12538 A4 2.09282 0.00002 0.00003 0.00008 0.00011 2.09293 A5 2.17358 -0.00002 0.00004 -0.00013 -0.00009 2.17349 A6 2.01667 0.00000 -0.00007 0.00005 -0.00002 2.01665 A7 1.91558 -0.00001 0.00000 -0.00001 -0.00001 1.91557 A8 1.91550 -0.00007 0.00007 -0.00029 -0.00022 1.91528 A9 1.94989 0.00013 0.00026 0.00040 0.00066 1.95055 A10 1.87655 0.00005 0.00005 0.00037 0.00042 1.87697 A11 1.90882 -0.00010 -0.00061 -0.00027 -0.00088 1.90795 A12 1.89594 -0.00001 0.00021 -0.00020 0.00001 1.89595 A13 1.89329 -0.00001 -0.00002 -0.00033 -0.00036 1.89294 A14 1.90583 -0.00005 0.00023 -0.00057 -0.00033 1.90550 A15 1.95179 0.00006 0.00005 0.00045 0.00050 1.95229 A16 1.88300 0.00001 -0.00011 0.00008 -0.00004 1.88296 A17 1.90398 -0.00004 -0.00047 0.00020 -0.00027 1.90371 A18 1.92443 0.00003 0.00030 0.00016 0.00047 1.92489 A19 2.01204 0.00004 0.00013 0.00003 0.00017 2.01221 A20 2.18201 0.00001 -0.00004 0.00024 0.00020 2.18221 A21 2.08912 -0.00005 -0.00009 -0.00028 -0.00037 2.08875 A22 2.12694 -0.00005 -0.00025 -0.00012 -0.00037 2.12657 A23 2.12500 0.00007 0.00023 0.00024 0.00047 2.12547 A24 2.03125 -0.00001 0.00002 -0.00012 -0.00010 2.03115 D1 3.13587 0.00001 -0.00043 0.00095 0.00053 3.13640 D2 0.01146 0.00002 -0.00026 0.00065 0.00039 0.01185 D3 -0.00656 -0.00002 -0.00001 -0.00081 -0.00082 -0.00738 D4 -3.13097 -0.00002 0.00016 -0.00112 -0.00096 -3.13193 D5 -0.01377 0.00002 0.00037 0.00174 0.00211 -0.01167 D6 -2.07246 0.00001 0.00027 0.00146 0.00173 -2.07073 D7 2.10663 -0.00002 -0.00022 0.00166 0.00143 2.10807 D8 -3.13886 0.00003 0.00053 0.00144 0.00197 -3.13689 D9 1.08564 0.00001 0.00043 0.00116 0.00159 1.08724 D10 -1.01845 -0.00002 -0.00006 0.00136 0.00130 -1.01715 D11 -2.99900 -0.00001 -0.00132 -0.00099 -0.00231 -3.00131 D12 -0.95105 -0.00003 -0.00134 -0.00140 -0.00274 -0.95379 D13 1.18363 0.00000 -0.00076 -0.00129 -0.00205 1.18158 D14 -0.87469 0.00000 -0.00157 -0.00092 -0.00248 -0.87718 D15 1.17326 -0.00003 -0.00159 -0.00133 -0.00292 1.17034 D16 -2.97524 0.00001 -0.00100 -0.00122 -0.00223 -2.97747 D17 1.16871 0.00000 -0.00173 -0.00073 -0.00246 1.16625 D18 -3.06653 -0.00003 -0.00175 -0.00115 -0.00289 -3.06942 D19 -0.93184 0.00001 -0.00117 -0.00104 -0.00220 -0.93404 D20 1.08667 0.00001 0.00070 0.00302 0.00373 1.09040 D21 -2.04959 0.00002 0.00046 0.00390 0.00436 -2.04523 D22 -1.00763 0.00001 0.00101 0.00303 0.00403 -1.00359 D23 2.13930 0.00002 0.00077 0.00390 0.00467 2.14397 D24 -3.07250 0.00000 0.00125 0.00272 0.00397 -3.06854 D25 0.07442 0.00001 0.00101 0.00360 0.00461 0.07903 D26 3.13870 0.00002 0.00014 0.00001 0.00015 3.13885 D27 -0.00600 0.00002 0.00019 -0.00003 0.00016 -0.00584 D28 0.00266 0.00003 -0.00011 0.00092 0.00082 0.00347 D29 3.14114 0.00003 -0.00006 0.00088 0.00082 -3.14122 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007886 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-7.103444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933307 -0.442100 3.779183 2 1 0 -1.933801 -0.759158 3.547471 3 1 0 -0.841057 0.475603 4.328436 4 6 0 0.121132 -1.139761 3.413028 5 1 0 1.107457 -0.789330 3.658227 6 6 0 0.064379 -2.428439 2.631096 7 1 0 -0.968650 -2.691045 2.431873 8 1 0 0.499796 -3.233396 3.217880 9 6 0 0.835640 -2.320866 1.286988 10 1 0 0.642565 -3.219104 0.706709 11 1 0 0.457028 -1.474524 0.726092 12 6 0 2.323166 -2.182893 1.502161 13 1 0 2.796698 -3.017411 1.991874 14 6 0 3.044768 -1.140923 1.146245 15 1 0 4.101928 -1.095775 1.326944 16 1 0 2.607484 -0.290460 0.656372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074804 0.000000 3 H 1.073483 1.824453 0.000000 4 C 1.316299 2.094202 2.091215 0.000000 5 H 2.073624 3.043424 2.417838 1.075064 0.000000 6 C 2.501804 2.760247 3.483423 1.508419 2.197655 7 H 2.621879 2.430692 3.693357 2.134659 3.070942 8 H 3.187504 3.486098 4.097303 2.136534 2.556681 9 C 3.587475 3.901092 4.458919 2.534872 2.835889 10 H 4.431165 4.556196 5.382276 3.452495 3.851154 11 H 3.510028 3.766695 4.297080 2.728464 3.080579 12 C 4.338181 4.932756 5.006769 3.096529 2.840526 13 H 4.872334 5.467834 5.558231 3.564253 3.254937 14 C 4.821390 5.540557 5.276280 3.699453 3.191684 15 H 5.638649 6.440037 5.992602 4.494488 3.807315 16 H 4.723573 5.403831 5.095423 3.808203 3.392652 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 H 1.087133 1.751652 0.000000 9 C 1.553398 2.168699 2.161908 0.000000 10 H 2.159333 2.418894 2.515267 1.086661 0.000000 11 H 2.166373 2.534200 3.050323 1.083627 1.754525 12 C 2.537107 3.458126 2.715130 1.509328 2.128591 13 H 2.867240 3.804991 2.612566 2.197223 2.516470 14 C 3.570042 4.490349 3.891915 2.508450 3.206650 15 H 4.447316 5.429228 4.595696 3.488708 4.106144 16 H 3.864955 4.658749 4.434472 2.767608 3.527094 11 12 13 14 15 11 H 0.000000 12 C 2.141622 0.000000 13 H 3.075185 1.077252 0.000000 14 C 2.642767 1.316468 2.073122 0.000000 15 H 3.713459 2.092014 2.416287 1.073443 0.000000 16 H 2.455876 2.092247 3.042307 1.074467 1.825257 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 -2.537213 -0.683765 0.181636 2 1 0 -3.142202 0.060841 0.666152 3 1 0 -2.954017 -1.671425 0.125346 4 6 0 -1.352310 -0.401972 -0.317603 5 1 0 -0.772758 -1.173646 -0.791313 6 6 0 -0.702851 0.958369 -0.262812 7 1 0 -1.362843 1.659782 0.235416 8 1 0 -0.535446 1.326195 -1.272039 9 6 0 0.659464 0.916470 0.482430 10 1 0 1.009781 1.936341 0.616497 11 1 0 0.514634 0.482495 1.464742 12 6 0 1.697036 0.135648 -0.286875 13 1 0 1.955984 0.540167 -1.251128 14 6 0 2.275425 -0.969993 0.132784 15 1 0 3.007137 -1.486229 -0.459142 16 1 0 2.042423 -1.403065 1.088105 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049127 1.9307682 1.6599524 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 217.6681551640 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= 9.80D-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\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000058 0.000160 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661164 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000004648 -0.000014493 0.000056109 2 1 0.000000586 0.000010638 -0.000019618 3 1 -0.000002549 0.000010136 -0.000015695 4 6 -0.000013290 -0.000025127 0.000012776 5 1 0.000003963 0.000012559 -0.000005733 6 6 0.000063661 0.000016979 -0.000086866 7 1 -0.000009674 0.000000332 0.000009007 8 1 -0.000014674 -0.000009020 0.000031512 9 6 0.000004413 0.000037561 0.000077429 10 1 0.000005695 -0.000016272 -0.000022234 11 1 0.000013477 -0.000009615 -0.000018856 12 6 -0.000060536 -0.000011737 -0.000005001 13 1 0.000011930 -0.000002843 -0.000009728 14 6 -0.000007188 0.000003699 0.000004736 15 1 0.000005999 0.000001961 0.000000565 16 1 0.000002836 -0.000004758 -0.000008403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086866 RMS 0.000025784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050067 RMS 0.000013307 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 1 2 3 4 5 6 DE= -7.61D-07 DEPred=-7.10D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.37D-02 DXMaxT set to 5.67D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00271 0.00367 0.00617 0.01671 0.01780 Eigenvalues --- 0.03145 0.03185 0.03208 0.03564 0.04143 Eigenvalues --- 0.04948 0.05349 0.05550 0.09217 0.09423 Eigenvalues --- 0.12555 0.13260 0.15685 0.15999 0.16001 Eigenvalues --- 0.16010 0.16039 0.16138 0.21360 0.22014 Eigenvalues --- 0.22088 0.23279 0.28698 0.31502 0.32036 Eigenvalues --- 0.35057 0.35377 0.35543 0.36111 0.36595 Eigenvalues --- 0.36635 0.36793 0.36803 0.36930 0.37421 Eigenvalues --- 0.62983 0.64366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.45590668D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94502 0.08085 -0.02174 -0.01553 0.01141 Iteration 1 RMS(Cart)= 0.00028787 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48744 0.00001 0.00001 0.00000 0.00002 2.48746 R4 2.03158 0.00001 -0.00001 0.00003 0.00002 2.03159 R5 2.85050 0.00001 0.00002 -0.00002 0.00001 2.85051 R6 2.04911 0.00001 -0.00003 0.00006 0.00003 2.04914 R7 2.05438 0.00002 0.00001 0.00003 0.00004 2.05443 R8 2.93550 -0.00003 -0.00001 -0.00016 -0.00017 2.93533 R9 2.05349 0.00002 -0.00003 0.00011 0.00008 2.05357 R10 2.04776 0.00000 0.00006 -0.00005 0.00001 2.04776 R11 2.85222 -0.00005 -0.00002 -0.00014 -0.00016 2.85206 R12 2.03571 0.00000 0.00002 0.00000 0.00002 2.03573 R13 2.48776 0.00000 -0.00005 0.00005 0.00001 2.48777 R14 2.02851 0.00001 -0.00002 0.00005 0.00003 2.02854 R15 2.03045 0.00000 0.00001 -0.00002 -0.00001 2.03044 A1 2.02916 0.00000 -0.00001 0.00000 -0.00001 2.02915 A2 2.12864 0.00000 0.00000 -0.00002 -0.00002 2.12862 A3 2.12538 0.00000 0.00001 0.00002 0.00003 2.12541 A4 2.09293 -0.00001 0.00000 -0.00004 -0.00004 2.09289 A5 2.17349 0.00001 0.00002 0.00000 0.00001 2.17351 A6 2.01665 0.00000 -0.00002 0.00004 0.00003 2.01668 A7 1.91557 -0.00002 -0.00001 -0.00014 -0.00015 1.91542 A8 1.91528 -0.00003 0.00003 -0.00019 -0.00016 1.91512 A9 1.95055 0.00004 0.00006 0.00020 0.00025 1.95081 A10 1.87697 0.00000 -0.00001 -0.00010 -0.00011 1.87686 A11 1.90795 -0.00001 -0.00015 0.00011 -0.00004 1.90791 A12 1.89595 0.00001 0.00008 0.00012 0.00020 1.89614 A13 1.89294 0.00000 0.00002 -0.00002 0.00000 1.89293 A14 1.90550 0.00001 0.00009 0.00007 0.00016 1.90566 A15 1.95229 0.00002 0.00001 0.00018 0.00019 1.95247 A16 1.88296 -0.00001 -0.00004 -0.00009 -0.00013 1.88283 A17 1.90371 -0.00001 -0.00016 0.00000 -0.00016 1.90355 A18 1.92489 -0.00002 0.00008 -0.00015 -0.00007 1.92482 A19 2.01221 0.00001 0.00004 0.00003 0.00007 2.01228 A20 2.18221 -0.00001 -0.00003 0.00003 0.00001 2.18222 A21 2.08875 -0.00001 -0.00001 -0.00006 -0.00008 2.08867 A22 2.12657 0.00000 -0.00006 0.00005 -0.00001 2.12655 A23 2.12547 0.00000 0.00005 -0.00002 0.00004 2.12550 A24 2.03115 0.00000 0.00001 -0.00003 -0.00002 2.03112 D1 3.13640 -0.00002 -0.00016 -0.00045 -0.00061 3.13578 D2 0.01185 -0.00002 -0.00008 -0.00033 -0.00041 0.01144 D3 -0.00738 0.00001 0.00003 0.00025 0.00028 -0.00710 D4 -3.13193 0.00002 0.00011 0.00037 0.00048 -3.13145 D5 -0.01167 -0.00001 -0.00009 0.00024 0.00016 -0.01151 D6 -2.07073 0.00002 -0.00009 0.00056 0.00047 -2.07026 D7 2.10807 -0.00001 -0.00025 0.00042 0.00017 2.10824 D8 -3.13689 -0.00001 -0.00001 0.00036 0.00035 -3.13653 D9 1.08724 0.00002 -0.00001 0.00068 0.00067 1.08790 D10 -1.01715 0.00000 -0.00017 0.00054 0.00036 -1.01679 D11 -3.00131 0.00000 -0.00033 0.00009 -0.00025 -3.00156 D12 -0.95379 0.00000 -0.00032 0.00001 -0.00031 -0.95410 D13 1.18158 0.00000 -0.00015 -0.00001 -0.00016 1.18142 D14 -0.87718 0.00000 -0.00041 0.00012 -0.00030 -0.87747 D15 1.17034 0.00000 -0.00040 0.00004 -0.00036 1.16998 D16 -2.97747 0.00000 -0.00024 0.00002 -0.00021 -2.97768 D17 1.16625 0.00000 -0.00046 0.00012 -0.00034 1.16591 D18 -3.06942 0.00000 -0.00045 0.00005 -0.00040 -3.06982 D19 -0.93404 0.00000 -0.00028 0.00003 -0.00025 -0.93430 D20 1.09040 0.00000 -0.00020 0.00035 0.00016 1.09055 D21 -2.04523 -0.00001 -0.00033 0.00021 -0.00012 -2.04534 D22 -1.00359 -0.00001 -0.00012 0.00027 0.00014 -1.00345 D23 2.14397 -0.00001 -0.00025 0.00013 -0.00013 2.14384 D24 -3.06854 0.00002 -0.00002 0.00046 0.00044 -3.06810 D25 0.07903 0.00001 -0.00015 0.00032 0.00017 0.07919 D26 3.13885 0.00000 0.00008 0.00010 0.00018 3.13903 D27 -0.00584 -0.00001 0.00010 -0.00017 -0.00006 -0.00590 D28 0.00347 0.00000 -0.00005 -0.00005 -0.00011 0.00337 D29 -3.14122 -0.00001 -0.00003 -0.00031 -0.00034 -3.14156 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.108266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0871 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5534 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9621 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7754 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.916 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5319 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5455 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7541 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7374 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7585 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5425 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3174 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6297 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4572 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1768 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8577 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8855 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0748 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2882 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2911 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0315 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6765 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8434 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3761 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7023 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6789 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.423 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4464 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.6685 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.6441 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.7834 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.7303 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.294 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2784 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9624 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6481 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6998 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2584 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0558 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5963 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.821 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8647 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5168 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4751 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1828 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5016 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8405 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8142 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5279 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.843 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3347 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1989 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933307 -0.442100 3.779183 2 1 0 -1.933801 -0.759158 3.547471 3 1 0 -0.841057 0.475603 4.328436 4 6 0 0.121132 -1.139761 3.413028 5 1 0 1.107457 -0.789330 3.658227 6 6 0 0.064379 -2.428439 2.631096 7 1 0 -0.968650 -2.691045 2.431873 8 1 0 0.499796 -3.233396 3.217880 9 6 0 0.835640 -2.320866 1.286988 10 1 0 0.642565 -3.219104 0.706709 11 1 0 0.457028 -1.474524 0.726092 12 6 0 2.323166 -2.182893 1.502161 13 1 0 2.796698 -3.017411 1.991874 14 6 0 3.044768 -1.140923 1.146245 15 1 0 4.101928 -1.095775 1.326944 16 1 0 2.607484 -0.290460 0.656372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074804 0.000000 3 H 1.073483 1.824453 0.000000 4 C 1.316299 2.094202 2.091215 0.000000 5 H 2.073624 3.043424 2.417838 1.075064 0.000000 6 C 2.501804 2.760247 3.483423 1.508419 2.197655 7 H 2.621879 2.430692 3.693357 2.134659 3.070942 8 H 3.187504 3.486098 4.097303 2.136534 2.556681 9 C 3.587475 3.901092 4.458919 2.534872 2.835889 10 H 4.431165 4.556196 5.382276 3.452495 3.851154 11 H 3.510028 3.766695 4.297080 2.728464 3.080579 12 C 4.338181 4.932756 5.006769 3.096529 2.840526 13 H 4.872334 5.467834 5.558231 3.564253 3.254937 14 C 4.821390 5.540557 5.276280 3.699453 3.191684 15 H 5.638649 6.440037 5.992602 4.494488 3.807315 16 H 4.723573 5.403831 5.095423 3.808203 3.392652 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 H 1.087133 1.751652 0.000000 9 C 1.553398 2.168699 2.161908 0.000000 10 H 2.159333 2.418894 2.515267 1.086661 0.000000 11 H 2.166373 2.534200 3.050323 1.083627 1.754525 12 C 2.537107 3.458126 2.715130 1.509328 2.128591 13 H 2.867240 3.804991 2.612566 2.197223 2.516470 14 C 3.570042 4.490349 3.891915 2.508450 3.206650 15 H 4.447316 5.429228 4.595696 3.488708 4.106144 16 H 3.864955 4.658749 4.434472 2.767608 3.527094 11 12 13 14 15 11 H 0.000000 12 C 2.141622 0.000000 13 H 3.075185 1.077252 0.000000 14 C 2.642767 1.316468 2.073122 0.000000 15 H 3.713459 2.092014 2.416287 1.073443 0.000000 16 H 2.455876 2.092247 3.042307 1.074467 1.825257 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 -2.537213 -0.683765 0.181636 2 1 0 -3.142202 0.060841 0.666152 3 1 0 -2.954017 -1.671425 0.125346 4 6 0 -1.352310 -0.401972 -0.317603 5 1 0 -0.772758 -1.173646 -0.791313 6 6 0 -0.702851 0.958369 -0.262812 7 1 0 -1.362843 1.659782 0.235416 8 1 0 -0.535446 1.326195 -1.272039 9 6 0 0.659464 0.916470 0.482430 10 1 0 1.009781 1.936341 0.616497 11 1 0 0.514634 0.482495 1.464742 12 6 0 1.697036 0.135648 -0.286875 13 1 0 1.955984 0.540167 -1.251128 14 6 0 2.275425 -0.969993 0.132784 15 1 0 3.007137 -1.486229 -0.459142 16 1 0 2.042423 -1.403065 1.088105 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049127 1.9307682 1.6599524 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97706 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63721 -0.60046 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50759 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30101 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35811 0.36384 0.37590 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43545 0.50525 0.52536 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87429 0.94277 Alpha virt. eigenvalues -- 0.95004 0.96970 1.01302 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10358 1.11574 1.11994 1.14077 Alpha virt. eigenvalues -- 1.17221 1.19475 1.29576 1.31552 1.34793 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40009 1.40322 1.43621 Alpha virt. eigenvalues -- 1.44695 1.53750 1.59658 1.63881 1.66020 Alpha virt. eigenvalues -- 1.73927 1.77059 2.01315 2.08164 2.33016 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195740 0.399800 0.396780 0.544555 -0.038964 -0.080376 2 H 0.399800 0.472538 -0.021971 -0.054818 0.002189 -0.001840 3 H 0.396780 -0.021971 0.467848 -0.051776 -0.001941 0.002671 4 C 0.544555 -0.054818 -0.051776 5.290730 0.394992 0.265668 5 H -0.038964 0.002189 -0.001941 0.394992 0.441861 -0.039531 6 C -0.080376 -0.001840 0.002671 0.265668 -0.039531 5.462631 7 H 0.001973 0.002395 0.000058 -0.050593 0.002172 0.393967 8 H 0.000669 0.000083 -0.000066 -0.048350 -0.000050 0.383742 9 C 0.000535 0.000013 -0.000070 -0.090520 -0.001723 0.248876 10 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044829 11 H 0.000867 0.000046 -0.000011 -0.000314 0.000339 -0.041359 12 C 0.000198 -0.000001 0.000001 -0.000169 0.004258 -0.091472 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000037 14 C 0.000054 0.000000 0.000000 0.000109 0.001674 0.000614 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 7 8 9 10 11 12 1 C 0.001973 0.000669 0.000535 -0.000026 0.000867 0.000198 2 H 0.002395 0.000083 0.000013 -0.000001 0.000046 -0.000001 3 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 4 C -0.050593 -0.048350 -0.090520 0.004086 -0.000314 -0.000169 5 H 0.002172 -0.000050 -0.001723 0.000020 0.000339 0.004258 6 C 0.393967 0.383742 0.248876 -0.044829 -0.041359 -0.091472 7 H 0.491641 -0.023273 -0.037506 -0.002191 -0.000742 0.003524 8 H -0.023273 0.514246 -0.048728 -0.000455 0.003159 -0.001456 9 C -0.037506 -0.048728 5.455934 0.386845 0.388714 0.270193 10 H -0.002191 -0.000455 0.386845 0.503791 -0.021910 -0.048670 11 H -0.000742 0.003159 0.388714 -0.021910 0.489419 -0.048838 12 C 0.003524 -0.001456 0.270193 -0.048670 -0.048838 5.288838 13 H -0.000037 0.001980 -0.040635 -0.000654 0.002208 0.397753 14 C -0.000048 0.000181 -0.078883 0.001061 0.001849 0.541977 15 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051581 16 H 0.000000 0.000006 -0.001787 0.000055 0.002246 -0.054375 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000002 0.000067 5 H 0.000078 0.001674 0.000035 0.000050 6 C 0.000037 0.000614 -0.000071 0.000001 7 H -0.000037 -0.000048 0.000001 0.000000 8 H 0.001980 0.000181 0.000000 0.000006 9 C -0.040635 -0.078883 0.002579 -0.001787 10 H -0.000654 0.001061 -0.000063 0.000055 11 H 0.002208 0.001849 0.000054 0.002246 12 C 0.397753 0.541977 -0.051581 -0.054375 13 H 0.460418 -0.041057 -0.002096 0.002299 14 C -0.041057 5.195643 0.395994 0.399407 15 H -0.002096 0.395994 0.466345 -0.021368 16 H 0.002299 0.399407 -0.021368 0.464941 Mulliken charges: 1 1 C -0.421809 2 H 0.201569 3 H 0.208477 4 C -0.203824 5 H 0.234543 6 C -0.458727 7 H 0.218661 8 H 0.218313 9 C -0.453837 10 H 0.222940 11 H 0.224274 12 C -0.210182 13 H 0.219552 14 C -0.418575 15 H 0.210169 16 H 0.208455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011763 4 C 0.030720 6 C -0.021754 9 C -0.006623 12 C 0.009371 14 C 0.000049 Electronic spatial extent (au): = 771.9129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1583 Y= 0.2967 Z= -0.0522 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0506 YY= -37.4363 ZZ= -39.2189 XY= -0.8889 XZ= -2.1032 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4657 ZZ= -0.3170 XY= -0.8889 XZ= -2.1032 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7498 YYY= -0.4741 ZZZ= -0.0872 XYY= -0.1279 XXY= -4.9233 XXZ= 1.0480 XZZ= 3.9994 YZZ= 0.8140 YYZ= 0.1324 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6009 YYYY= -212.9445 ZZZZ= -90.0364 XXXY= -11.2040 XXXZ= -30.3029 YYYX= 2.8016 YYYZ= 1.4238 ZZZX= -2.5848 ZZZY= -2.9676 XXYY= -148.4967 XXZZ= -145.8364 YYZZ= -50.9704 XXYZ= 1.3039 YYXZ= 0.0227 ZZXY= -3.3479 N-N= 2.176681551640D+02 E-N=-9.735531263227D+02 KE= 2.312809493071D+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,-0.9333068764,-0.4420999324,3.7791834039|H,-1.93380 07834,-0.7591577725,3.5474709108|H,-0.8410566905,0.4756028525,4.328435 6742|C,0.1211319335,-1.1397613373,3.4130276187|H,1.1074573208,-0.78933 02321,3.6582273329|C,0.064378638,-2.4284392723,2.6310964783|H,-0.96864 95245,-2.691044921,2.4318731305|H,0.4997960055,-3.2333962369,3.2178802 198|C,0.8356397695,-2.3208663601,1.2869877001|H,0.6425647125,-3.219103 8943,0.7067085567|H,0.4570276555,-1.474523954,0.7260918253|C,2.3231662 36,-2.1828932469,1.502160761|H,2.796698288,-3.017411152,1.9918741835|C ,3.0447676138,-1.1409227927,1.146244517|H,4.1019282786,-1.0957747494,1 .3269439622|H,2.6074836132,-0.2904601387,0.6563720852||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6926612|RMSD=8.563e-009|RMSF=2.578e-005|Di pole=0.0116186,-0.1231465,-0.0512951|Quadrupole=1.0852562,0.8940385,-1 .9792947,0.2545864,0.9328271,-0.019638|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:38:46 2015.