Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------------------------ Optimisation - 1,5-hexadiene (app) 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05979 1.14455 -0.57976 H -0.81096 1.91797 -0.70627 H 0.02452 0.60946 -1.5196 C -0.54393 0.16948 0.5274 H -0.62824 0.70458 1.46723 H 0.20723 -0.60394 0.6539 C -1.87027 -0.45418 0.1689 H -1.89035 -1.53092 0.16504 C -2.49179 -0.29011 -0.97959 H -2.08989 0.333 -1.75746 H -3.4292 -0.76875 -1.19008 C 1.26654 1.76821 -0.22126 H 1.26033 2.40301 0.64868 C 2.39107 1.571 -0.87607 H 2.43663 0.94477 -1.7482 H 3.31256 2.02882 -0.57045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7137 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3455 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.9658 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.405 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9638 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3601 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.405 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3455 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3601 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7137 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9638 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9658 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.4995 estimate D2E/DX2 ! ! A14 A(4,7,9) 124.8139 estimate D2E/DX2 ! ! A15 A(8,7,9) 96.4715 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8239 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8666 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3092 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.4995 estimate D2E/DX2 ! ! A20 A(1,12,14) 124.8139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6789 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8666 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8279 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.9382 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8279 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.2339 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 58.2339 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -58.9382 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 55.8021 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -125.2221 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 174.2514 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -6.7727 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -64.3074 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 114.6684 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 124.3517 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 5.42 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -114.2072 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 126.8612 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 4.2422 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -114.6895 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -1.0791 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 179.1028 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -128.4229 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 51.759 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 1.0791 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -179.1028 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9849 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1668 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 -0.059791 1.144551 -0.579762 2 1 0 -0.810955 1.917973 -0.706266 3 1 0 0.024517 0.609458 -1.519595 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.628242 0.704576 1.467233 6 1 0 0.207229 -0.603939 0.653903 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.491785 -0.290109 -0.979592 10 1 0 -2.089890 0.333000 -1.757462 11 1 0 -3.429196 -0.768749 -1.190083 12 6 0 1.266541 1.768213 -0.221259 13 1 0 1.260335 2.403007 0.648676 14 6 0 2.391069 1.571002 -0.876067 15 1 0 2.436635 0.944766 -1.748202 16 1 0 3.312560 2.028815 -0.570448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552726 2.156489 2.169540 0.000000 5 H 2.169540 2.495959 3.058804 1.084767 0.000000 6 H 2.156489 3.040855 2.495959 1.085556 1.752635 7 C 2.528685 2.741378 2.751823 1.508852 2.137993 8 H 3.326232 3.717409 3.329555 2.198978 2.878550 9 C 2.851791 2.788463 2.726280 2.505268 3.232513 10 H 2.483323 2.291904 2.145629 2.763568 3.559935 11 H 3.922512 3.782558 3.733118 3.486368 4.132476 12 C 1.508852 2.138610 2.137993 2.528685 2.751823 13 H 2.198978 2.522175 3.073348 2.873800 2.668600 14 C 2.505268 3.225241 2.634248 3.542346 3.918927 15 H 2.763568 3.546774 2.446019 3.829259 4.448616 16 H 3.486368 4.127240 3.704954 4.419835 4.629868 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.344806 1.076935 0.000000 9 C 3.170406 1.316141 1.792072 0.000000 10 H 3.459667 2.092544 2.685152 1.074648 0.000000 11 H 4.080569 2.091899 2.187537 1.073379 1.824696 12 C 2.741378 3.864040 4.582517 4.351641 3.960478 13 H 3.186029 4.265485 5.063249 4.897197 4.615022 14 C 3.440978 4.832420 5.388540 5.226540 4.731648 15 H 3.624754 4.917491 5.339693 5.138580 4.567687 16 H 4.251295 5.794272 6.346883 6.263804 5.785435 11 12 13 14 15 11 H 0.000000 12 C 5.424458 0.000000 13 H 5.952543 1.076935 0.000000 14 C 6.280806 1.316141 2.072591 0.000000 15 H 6.136417 2.092544 3.042232 1.074648 0.000000 16 H 7.325408 2.091899 2.416177 1.073379 1.824696 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 0.364666 -0.285765 -0.332668 2 1 0 0.044397 -0.637403 -1.308481 3 1 0 0.240073 -1.102877 0.369844 4 6 0 -0.549978 0.897492 0.084811 5 1 0 -0.425386 1.714604 -0.617702 6 1 0 -0.229709 1.249131 1.060623 7 6 0 -1.998949 0.479970 0.137674 8 1 0 -2.497982 0.655139 1.075795 9 6 0 -2.433058 -0.750634 -0.033758 10 1 0 -1.762962 -1.563497 -0.246112 11 1 0 -3.475856 -0.997439 0.027908 12 6 0 1.813637 0.131757 -0.385532 13 1 0 2.055498 0.873913 -1.127485 14 6 0 2.757688 -0.328631 0.407588 15 1 0 2.554914 -1.069266 1.159394 16 1 0 3.772981 0.012562 0.337520 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8861172 1.6053252 1.5055052 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 216.9595409331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722787. 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) = -231.626329285 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0010 ********************************************************************** 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 -- -11.17237 -11.17052 -11.16849 -11.16651 -11.16323 Alpha occ. eigenvalues -- -11.15682 -1.10764 -1.06013 -0.97747 -0.87609 Alpha occ. eigenvalues -- -0.76291 -0.74289 -0.66255 -0.64039 -0.60504 Alpha occ. eigenvalues -- -0.58171 -0.56459 -0.51056 -0.49777 -0.48305 Alpha occ. eigenvalues -- -0.46960 -0.36886 -0.33313 Alpha virt. eigenvalues -- 0.15305 0.19219 0.27299 0.29600 0.29949 Alpha virt. eigenvalues -- 0.31424 0.33406 0.35223 0.35535 0.37342 Alpha virt. eigenvalues -- 0.40119 0.40614 0.41710 0.52257 0.53257 Alpha virt. eigenvalues -- 0.59867 0.60385 0.87030 0.89103 0.93678 Alpha virt. eigenvalues -- 0.97519 0.97874 1.00239 1.03850 1.04979 Alpha virt. eigenvalues -- 1.09252 1.10657 1.10814 1.11468 1.12399 Alpha virt. eigenvalues -- 1.17458 1.23967 1.27338 1.30876 1.34042 Alpha virt. eigenvalues -- 1.35575 1.36499 1.39240 1.41213 1.42774 Alpha virt. eigenvalues -- 1.44751 1.46932 1.55662 1.65192 1.70234 Alpha virt. eigenvalues -- 1.72510 1.80274 2.00777 2.13428 2.24849 Alpha virt. eigenvalues -- 2.66072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.477721 0.386157 0.390682 0.236172 -0.046148 -0.043834 2 H 0.386157 0.505358 -0.025736 -0.049325 -0.001924 0.003290 3 H 0.390682 -0.025736 0.501686 -0.041718 0.002925 -0.001692 4 C 0.236172 -0.049325 -0.041718 5.469766 0.387040 0.381951 5 H -0.046148 -0.001924 0.002925 0.387040 0.498359 -0.024347 6 H -0.043834 0.003290 -0.001692 0.381951 -0.024347 0.494975 7 C -0.076672 -0.000547 -0.000254 0.272675 -0.046372 -0.041198 8 H 0.004572 0.000073 -0.000177 -0.044370 -0.000291 -0.000812 9 C -0.014875 0.000479 -0.000212 -0.078025 0.001515 0.001739 10 H 0.001418 0.000896 -0.000281 -0.004519 -0.000056 0.000169 11 H 0.000036 -0.000046 0.000030 0.003037 -0.000027 -0.000071 12 C 0.279446 -0.045827 -0.048372 -0.082582 0.000093 0.000394 13 H -0.040206 -0.000611 0.002196 -0.000144 0.001345 0.000182 14 C -0.081411 0.001052 0.001781 0.000658 0.000181 0.000930 15 H -0.001946 0.000063 0.002255 0.000063 0.000002 0.000062 16 H 0.002655 -0.000061 0.000058 -0.000066 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.076672 0.004572 -0.014875 0.001418 0.000036 0.279446 2 H -0.000547 0.000073 0.000479 0.000896 -0.000046 -0.045827 3 H -0.000254 -0.000177 -0.000212 -0.000281 0.000030 -0.048372 4 C 0.272675 -0.044370 -0.078025 -0.004519 0.003037 -0.082582 5 H -0.046372 -0.000291 0.001515 -0.000056 -0.000027 0.000093 6 H -0.041198 -0.000812 0.001739 0.000169 -0.000071 0.000394 7 C 5.383074 0.390380 0.479337 -0.057894 -0.056202 0.004367 8 H 0.390380 0.525029 -0.110241 0.008172 -0.008314 -0.000086 9 C 0.479337 -0.110241 5.340256 0.378615 0.401193 0.000179 10 H -0.057894 0.008172 0.378615 0.494173 -0.026895 -0.000014 11 H -0.056202 -0.008314 0.401193 -0.026895 0.464353 0.000000 12 C 0.004367 -0.000086 0.000179 -0.000014 0.000000 5.255465 13 H -0.000044 0.000000 -0.000002 -0.000001 0.000000 0.398085 14 C -0.000022 0.000000 -0.000003 -0.000001 0.000000 0.546482 15 H -0.000004 0.000000 -0.000001 0.000001 0.000000 -0.055008 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051184 13 14 15 16 1 C -0.040206 -0.081411 -0.001946 0.002655 2 H -0.000611 0.001052 0.000063 -0.000061 3 H 0.002196 0.001781 0.002255 0.000058 4 C -0.000144 0.000658 0.000063 -0.000066 5 H 0.001345 0.000181 0.000002 0.000000 6 H 0.000182 0.000930 0.000062 -0.000010 7 C -0.000044 -0.000022 -0.000004 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.000002 -0.000003 -0.000001 0.000000 10 H -0.000001 -0.000001 0.000001 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398085 0.546482 -0.055008 -0.051184 13 H 0.459467 -0.040826 0.002321 -0.002148 14 C -0.040826 5.196805 0.399992 0.396138 15 H 0.002321 0.399992 0.470668 -0.021764 16 H -0.002148 0.396138 -0.021764 0.466609 Mulliken charges: 1 1 C -0.473768 2 H 0.226710 3 H 0.216828 4 C -0.450612 5 H 0.227703 6 H 0.228272 7 C -0.250623 8 H 0.236065 9 C -0.399954 10 H 0.206216 11 H 0.222906 12 C -0.201439 13 H 0.220387 14 C -0.421757 15 H 0.203295 16 H 0.209772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030230 4 C 0.005363 7 C -0.014558 9 C 0.029168 12 C 0.018948 14 C -0.008690 Electronic spatial extent (au): = 826.7011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0248 Y= -0.4674 Z= 0.4454 Tot= 0.6461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3158 YY= -39.3736 ZZ= -39.2857 XY= 2.7384 XZ= -1.2260 YZ= -1.1043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0092 YY= -0.0486 ZZ= 0.0393 XY= 2.7384 XZ= -1.2260 YZ= -1.1043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7657 YYY= -1.8310 ZZZ= 1.0686 XYY= -0.0746 XXY= -4.9813 XXZ= 6.3043 XZZ= 0.9473 YZZ= 0.8919 YYZ= -0.0088 XYZ= -4.6861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.6430 YYYY= -149.4079 ZZZZ= -83.7216 XXXY= 34.4538 XXXZ= -4.8432 YYYX= 6.9732 YYYZ= -3.9093 ZZZX= -3.8556 ZZZY= -1.2159 XXYY= -186.2229 XXZZ= -172.7525 YYZZ= -37.3625 XXYZ= -6.2409 YYXZ= 1.4287 ZZXY= -1.8071 N-N= 2.169595409331D+02 E-N=-9.720883914485D+02 KE= 2.314013480557D+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 0.004767968 0.002787857 0.004979522 2 1 0.001179475 0.001302818 -0.000497744 3 1 0.001629603 0.000327246 0.001525974 4 6 -0.000460753 0.008714309 -0.007330728 5 1 0.001107721 -0.000011041 0.000924592 6 1 -0.002275318 -0.000219775 0.001650932 7 6 0.033303595 -0.045105012 -0.037904553 8 1 -0.017087078 -0.014394006 0.064537193 9 6 -0.012492693 0.043356814 -0.025354365 10 1 -0.017577456 0.017413425 0.002862380 11 1 0.008627678 -0.014627029 -0.005670760 12 6 -0.000967532 0.000534408 0.000383277 13 1 0.000125015 0.000021465 0.000018101 14 6 0.000130217 -0.000041942 -0.000126626 15 1 0.000007240 -0.000016193 -0.000026896 16 1 -0.000017683 -0.000043345 0.000029699 ------------------------------------------------------------------- Cartesian Forces: Max 0.064537193 RMS 0.016500811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040900956 RMS 0.011506163 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 0.00649 0.00649 0.01716 0.02950 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09094 0.09094 Eigenvalues --- 0.12677 0.12677 0.13363 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.23256 0.27421 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-6.25013461D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.12318395 RMS(Int)= 0.01860625 Iteration 2 RMS(Cart)= 0.02103084 RMS(Int)= 0.00361010 Iteration 3 RMS(Cart)= 0.00065079 RMS(Int)= 0.00356779 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00356779 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00356779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00017 0.00000 0.00038 0.00038 2.05179 R2 2.04991 -0.00136 0.00000 -0.00306 -0.00306 2.04685 R3 2.93423 0.00072 0.00000 0.00200 0.00200 2.93622 R4 2.85132 -0.00038 0.00000 -0.00095 -0.00095 2.85037 R5 2.04991 0.00071 0.00000 0.00160 0.00160 2.05151 R6 2.05140 -0.00123 0.00000 -0.00277 -0.00277 2.04863 R7 2.85132 0.01048 0.00000 0.02612 0.02612 2.87744 R8 2.03511 0.01448 0.00000 0.03195 0.03195 2.06706 R9 2.48715 0.04045 0.00000 0.05500 0.05500 2.54215 R10 2.03079 0.00145 0.00000 0.00318 0.00318 2.03397 R11 2.02839 0.00010 0.00000 0.00022 0.00022 2.02861 R12 2.03511 0.00003 0.00000 0.00006 0.00006 2.03517 R13 2.48715 0.00018 0.00000 0.00024 0.00024 2.48739 R14 2.03079 0.00003 0.00000 0.00007 0.00007 2.03086 R15 2.02839 -0.00003 0.00000 -0.00006 -0.00006 2.02834 A1 1.87996 0.00025 0.00000 0.00345 0.00341 1.88337 A2 1.89099 0.00185 0.00000 0.01003 0.01001 1.90100 A3 1.91927 -0.00119 0.00000 -0.00731 -0.00730 1.91196 A4 1.90948 0.00019 0.00000 0.00097 0.00095 1.91043 A5 1.91923 -0.00011 0.00000 -0.00286 -0.00286 1.91637 A6 1.94360 -0.00092 0.00000 -0.00383 -0.00383 1.93977 A7 1.90948 -0.00766 0.00000 -0.02631 -0.02613 1.88335 A8 1.89099 -0.00380 0.00000 -0.00387 -0.00406 1.88692 A9 1.94360 0.02321 0.00000 0.08172 0.08165 2.02525 A10 1.87996 0.00223 0.00000 -0.00747 -0.00809 1.87187 A11 1.91923 -0.00672 0.00000 -0.02221 -0.02213 1.89710 A12 1.91927 -0.00791 0.00000 -0.02458 -0.02543 1.89384 A13 2.01585 -0.01115 0.00000 -0.00927 -0.02678 1.98907 A14 2.17841 -0.01049 0.00000 0.00447 -0.00647 2.17194 A15 1.68374 0.04090 0.00000 0.26094 0.25222 1.93597 A16 2.12623 0.01228 0.00000 0.05187 0.05157 2.17780 A17 2.12697 -0.00734 0.00000 -0.03105 -0.03134 2.09563 A18 2.02998 -0.00495 0.00000 -0.02094 -0.02123 2.00875 A19 2.01585 0.00022 0.00000 0.00086 0.00086 2.01671 A20 2.17841 -0.00020 0.00000 -0.00066 -0.00066 2.17775 A21 2.08879 -0.00003 0.00000 -0.00020 -0.00020 2.08859 A22 2.12623 0.00002 0.00000 0.00007 0.00007 2.12630 A23 2.12697 -0.00002 0.00000 -0.00009 -0.00009 2.12689 A24 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 D1 -1.09655 -0.00139 0.00000 -0.01164 -0.01152 -1.10808 D2 3.14159 0.00233 0.00000 0.01405 0.01424 -3.12735 D3 1.02867 0.00020 0.00000 -0.00378 -0.00404 1.02462 D4 3.14159 -0.00284 0.00000 -0.02198 -0.02189 3.11971 D5 1.09655 0.00088 0.00000 0.00371 0.00388 1.10043 D6 -1.01637 -0.00125 0.00000 -0.01412 -0.01441 -1.03078 D7 1.01637 -0.00222 0.00000 -0.01652 -0.01643 0.99994 D8 -1.02867 0.00150 0.00000 0.00916 0.00934 -1.01933 D9 3.14159 -0.00064 0.00000 -0.00867 -0.00895 3.13264 D10 0.97393 0.00049 0.00000 0.00257 0.00257 0.97650 D11 -2.18554 0.00045 0.00000 0.00215 0.00216 -2.18338 D12 3.04126 0.00000 0.00000 0.00060 0.00060 3.04186 D13 -0.11821 -0.00003 0.00000 0.00018 0.00018 -0.11803 D14 -1.12238 -0.00045 0.00000 -0.00267 -0.00267 -1.12505 D15 2.00134 -0.00048 0.00000 -0.00309 -0.00309 1.99826 D16 2.17035 0.02230 0.00000 0.21206 0.20873 2.37907 D17 0.09460 -0.01882 0.00000 -0.18206 -0.17895 -0.08435 D18 -1.99329 0.02349 0.00000 0.21805 0.21459 -1.77870 D19 2.21414 -0.01763 0.00000 -0.17607 -0.17308 2.04106 D20 0.07404 0.01730 0.00000 0.18035 0.17748 0.25152 D21 -2.00171 -0.02382 0.00000 -0.21377 -0.21020 -2.21191 D22 -0.01883 -0.01179 0.00000 -0.08015 -0.07150 -0.09034 D23 3.12593 -0.00703 0.00000 -0.03273 -0.02409 3.10184 D24 -2.24140 -0.02853 0.00000 -0.32108 -0.32972 -2.57112 D25 0.90336 -0.02376 0.00000 -0.27366 -0.28231 0.62106 D26 0.01883 0.00002 0.00000 0.00022 0.00022 0.01906 D27 -3.12593 0.00006 0.00000 0.00062 0.00062 -3.12531 D28 -3.14133 -0.00002 0.00000 -0.00020 -0.00020 -3.14153 D29 -0.00291 0.00002 0.00000 0.00020 0.00020 -0.00271 Item Value Threshold Converged? Maximum Force 0.040901 0.000450 NO RMS Force 0.011506 0.000300 NO Maximum Displacement 0.595536 0.001800 NO RMS Displacement 0.128283 0.001200 NO Predicted change in Energy=-4.703744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006673 1.141898 -0.649247 2 1 0 -0.751372 1.914739 -0.813610 3 1 0 0.134610 0.611514 -1.583023 4 6 0 -0.532856 0.156863 0.431068 5 1 0 -0.643935 0.708101 1.359699 6 1 0 0.225772 -0.599962 0.595233 7 6 0 -1.849955 -0.539287 0.116163 8 1 0 -1.856227 -1.606895 0.354192 9 6 0 -2.605317 -0.284226 -0.967379 10 1 0 -2.405034 0.490917 -1.686774 11 1 0 -3.505277 -0.843553 -1.139472 12 6 0 1.292818 1.776280 -0.220296 13 1 0 1.236096 2.408595 0.649655 14 6 0 2.451696 1.590319 -0.816104 15 1 0 2.548090 0.966802 -1.686094 16 1 0 3.352040 2.054845 -0.461595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085760 0.000000 3 H 1.083147 1.753670 0.000000 4 C 1.553783 2.164971 2.169973 0.000000 5 H 2.151777 2.488129 3.045501 1.085614 0.000000 6 H 2.153332 3.043578 2.494150 1.084090 1.746947 7 C 2.609583 2.844927 2.854834 1.522675 2.134677 8 H 3.461734 3.871224 3.554936 2.206369 2.799983 9 C 2.981273 2.880314 2.947638 2.538761 3.201098 10 H 2.693023 2.350379 2.544621 2.846382 3.525569 11 H 4.052476 3.911311 3.944963 3.507522 4.103750 12 C 1.508349 2.133051 2.134280 2.525841 2.718161 13 H 2.199123 2.516956 3.070444 2.871806 2.632557 14 C 2.504496 3.219456 2.629660 3.538049 3.885274 15 H 2.762702 3.542070 2.441667 3.824997 4.419592 16 H 3.485633 4.120865 3.700359 4.414929 4.593326 6 7 8 9 10 6 H 0.000000 7 C 2.131158 0.000000 8 H 2.325239 1.093839 0.000000 9 C 3.249079 1.345248 2.014234 0.000000 10 H 3.649481 2.149422 2.977843 1.076331 0.000000 11 H 4.121803 2.099830 2.352252 1.073494 1.814080 12 C 2.729505 3.918173 4.657509 4.472055 4.180529 13 H 3.174134 4.300969 5.076802 4.962110 4.732252 14 C 3.426943 4.889637 5.490899 5.395386 5.055153 15 H 3.612805 4.985904 5.494059 5.351563 4.975932 16 H 4.235379 5.841582 6.418714 6.420060 6.090224 11 12 13 14 15 11 H 0.000000 12 C 5.543476 0.000000 13 H 6.021466 1.076966 0.000000 14 C 6.443123 1.316270 2.072610 0.000000 15 H 6.341879 2.092731 3.042338 1.074685 0.000000 16 H 7.475495 2.091941 2.416037 1.073350 1.824711 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 0.406172 -0.378671 -0.254008 2 1 0 0.086981 -0.897096 -1.153023 3 1 0 0.324791 -1.070022 0.575821 4 6 0 -0.534001 0.834338 -0.011264 5 1 0 -0.416160 1.520035 -0.844624 6 1 0 -0.195220 1.350282 0.879961 7 6 0 -2.013345 0.511680 0.149892 8 1 0 -2.499741 1.052927 0.966565 9 6 0 -2.544845 -0.715373 0.003123 10 1 0 -2.000321 -1.585635 -0.320336 11 1 0 -3.594056 -0.870448 0.168949 12 6 0 1.838982 0.066206 -0.409755 13 1 0 2.043212 0.682382 -1.269100 14 6 0 2.811926 -0.229279 0.426089 15 1 0 2.647133 -0.841023 1.294167 16 1 0 3.814048 0.125196 0.277161 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3217751 1.5327915 1.4496829 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 214.5963842981 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997800 0.066196 -0.001120 0.003463 Ang= 7.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722634. 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) = -231.667330832 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0021 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 -0.004278303 -0.002035046 0.000156436 2 1 0.000372585 0.000460562 -0.000193957 3 1 -0.000474323 -0.000652746 -0.000347835 4 6 -0.002226785 0.005240315 0.004046287 5 1 0.001614121 -0.000706728 0.002544954 6 1 0.000033426 0.000017313 0.001233784 7 6 0.017329545 -0.025588535 -0.067584388 8 1 -0.015433737 0.015843706 0.030012183 9 6 0.003191882 0.008309841 0.024553455 10 1 -0.004804800 0.007117577 0.009746499 11 1 0.005060176 -0.007819087 -0.005775655 12 6 -0.000128997 -0.000168692 0.001731284 13 1 0.000113607 0.000015405 -0.000020907 14 6 -0.000275178 -0.000112483 -0.000132930 15 1 -0.000009611 -0.000067444 0.000081880 16 1 -0.000083611 0.000146044 -0.000051088 ------------------------------------------------------------------- Cartesian Forces: Max 0.067584388 RMS 0.012886021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023468264 RMS 0.005653100 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.10D-02 DEPred=-4.70D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 5.0454D-01 2.1317D+00 Trust test= 8.72D-01 RLast= 7.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01715 0.02734 Eigenvalues --- 0.03176 0.03198 0.03198 0.03487 0.03772 Eigenvalues --- 0.04234 0.05392 0.05435 0.09089 0.09831 Eigenvalues --- 0.12636 0.13146 0.13477 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16536 0.21918 0.22000 Eigenvalues --- 0.22350 0.23433 0.27504 0.31466 0.31582 Eigenvalues --- 0.35331 0.35332 0.35420 0.35430 0.36367 Eigenvalues --- 0.36631 0.36649 0.36804 0.36806 0.37381 Eigenvalues --- 0.62903 0.70255 RFO step: Lambda=-2.33076905D-02 EMin= 2.30118767D-03 Quartic linear search produced a step of 0.73721. Iteration 1 RMS(Cart)= 0.07066407 RMS(Int)= 0.04292325 Iteration 2 RMS(Cart)= 0.02995509 RMS(Int)= 0.01042763 Iteration 3 RMS(Cart)= 0.00250846 RMS(Int)= 0.01029406 Iteration 4 RMS(Cart)= 0.00001932 RMS(Int)= 0.01029405 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.01029405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05179 0.00010 0.00028 0.00012 0.00041 2.05220 R2 2.04685 0.00056 -0.00226 0.00478 0.00252 2.04937 R3 2.93622 -0.00399 0.00147 -0.02297 -0.02150 2.91473 R4 2.85037 0.00005 -0.00070 0.00099 0.00029 2.85065 R5 2.05151 0.00165 0.00118 0.00570 0.00688 2.05839 R6 2.04863 0.00020 -0.00204 0.00304 0.00099 2.04963 R7 2.87744 -0.00177 0.01926 -0.02923 -0.00997 2.86747 R8 2.06706 -0.00884 0.02355 -0.06168 -0.03813 2.02893 R9 2.54215 -0.02347 0.04055 -0.09976 -0.05921 2.48294 R10 2.03397 -0.00228 0.00234 -0.01184 -0.00949 2.02448 R11 2.02861 0.00076 0.00016 0.00291 0.00307 2.03168 R12 2.03517 -0.00001 0.00004 -0.00010 -0.00006 2.03511 R13 2.48739 -0.00027 0.00018 -0.00085 -0.00068 2.48671 R14 2.03086 -0.00003 0.00005 -0.00017 -0.00012 2.03074 R15 2.02834 -0.00002 -0.00004 -0.00005 -0.00009 2.02824 A1 1.88337 -0.00034 0.00251 -0.00268 -0.00021 1.88316 A2 1.90100 0.00124 0.00738 0.00039 0.00773 1.90873 A3 1.91196 0.00011 -0.00538 0.00364 -0.00173 1.91024 A4 1.91043 0.00005 0.00070 -0.00284 -0.00212 1.90831 A5 1.91637 0.00135 -0.00211 0.01465 0.01252 1.92889 A6 1.93977 -0.00236 -0.00282 -0.01298 -0.01580 1.92397 A7 1.88335 0.00155 -0.01926 0.03321 0.01418 1.89753 A8 1.88692 0.00234 -0.00299 0.01986 0.01668 1.90360 A9 2.02525 -0.00520 0.06019 -0.09976 -0.03949 1.98577 A10 1.87187 -0.00180 -0.00596 -0.00784 -0.01441 1.85746 A11 1.89710 0.00203 -0.01631 0.03414 0.01801 1.91511 A12 1.89384 0.00121 -0.01875 0.02550 0.00620 1.90003 A13 1.98907 -0.00234 -0.01974 0.06924 0.00406 1.99313 A14 2.17194 -0.00054 -0.00477 0.05122 0.00442 2.17636 A15 1.93597 0.01278 0.18594 0.01490 0.16213 2.09810 A16 2.17780 -0.00410 0.03802 -0.07904 -0.04125 2.13656 A17 2.09563 0.00197 -0.02311 0.04376 0.02043 2.11606 A18 2.00875 0.00209 -0.01565 0.03628 0.02041 2.02915 A19 2.01671 0.00034 0.00063 0.00175 0.00238 2.01908 A20 2.17775 -0.00043 -0.00049 -0.00227 -0.00276 2.17500 A21 2.08859 0.00010 -0.00015 0.00059 0.00043 2.08902 A22 2.12630 0.00001 0.00005 0.00005 0.00010 2.12640 A23 2.12689 -0.00008 -0.00006 -0.00059 -0.00065 2.12623 A24 2.03000 0.00006 0.00001 0.00054 0.00055 2.03054 D1 -1.10808 0.00014 -0.00849 0.01139 0.00304 -1.10504 D2 -3.12735 0.00023 0.01050 -0.00690 0.00368 -3.12367 D3 1.02462 0.00042 -0.00298 0.01324 0.01009 1.03472 D4 3.11971 -0.00020 -0.01614 0.01602 0.00002 3.11973 D5 1.10043 -0.00010 0.00286 -0.00226 0.00067 1.10110 D6 -1.03078 0.00008 -0.01062 0.01788 0.00708 -1.02370 D7 0.99994 -0.00040 -0.01211 0.00799 -0.00402 0.99593 D8 -1.01933 -0.00030 0.00688 -0.01029 -0.00338 -1.02271 D9 3.13264 -0.00012 -0.00660 0.00985 0.00304 3.13568 D10 0.97650 -0.00016 0.00190 -0.00635 -0.00444 0.97206 D11 -2.18338 -0.00007 0.00159 -0.00225 -0.00065 -2.18403 D12 3.04186 0.00030 0.00044 0.00132 0.00179 3.04364 D13 -0.11803 0.00039 0.00013 0.00542 0.00558 -0.11245 D14 -1.12505 -0.00027 -0.00197 -0.00093 -0.00295 -1.12799 D15 1.99826 -0.00018 -0.00228 0.00317 0.00085 1.99910 D16 2.37907 0.01110 0.15387 0.13161 0.27534 2.65441 D17 -0.08435 -0.00945 -0.13192 -0.09161 -0.21337 -0.29772 D18 -1.77870 0.01109 0.15820 0.13218 0.27998 -1.49872 D19 2.04106 -0.00947 -0.12760 -0.09105 -0.20872 1.83234 D20 0.25152 0.01071 0.13084 0.15520 0.27611 0.52763 D21 -2.21191 -0.00984 -0.15496 -0.06802 -0.21259 -2.42450 D22 -0.09034 -0.00280 -0.05271 0.03399 -0.00100 -0.09134 D23 3.10184 -0.00194 -0.01776 0.00769 0.00764 3.10948 D24 -2.57112 -0.01803 -0.24307 -0.20090 -0.46169 -3.03281 D25 0.62106 -0.01717 -0.20812 -0.22720 -0.45305 0.16801 D26 0.01906 -0.00013 0.00016 -0.00462 -0.00445 0.01460 D27 -3.12531 -0.00019 0.00046 -0.00655 -0.00609 -3.13140 D28 -3.14153 -0.00004 -0.00015 -0.00035 -0.00050 3.14116 D29 -0.00271 -0.00009 0.00015 -0.00228 -0.00213 -0.00484 Item Value Threshold Converged? Maximum Force 0.023468 0.000450 NO RMS Force 0.005653 0.000300 NO Maximum Displacement 0.351076 0.001800 NO RMS Displacement 0.092668 0.001200 NO Predicted change in Energy=-2.213285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000802 1.087256 -0.694659 2 1 0 -0.760866 1.835341 -0.893586 3 1 0 0.175746 0.537408 -1.612898 4 6 0 -0.506269 0.117742 0.392512 5 1 0 -0.657269 0.675768 1.315700 6 1 0 0.264817 -0.616152 0.600396 7 6 0 -1.785304 -0.607344 0.017258 8 1 0 -1.899168 -1.568243 0.482514 9 6 0 -2.598691 -0.238892 -0.946596 10 1 0 -2.459008 0.667108 -1.500992 11 1 0 -3.476951 -0.811561 -1.184479 12 6 0 1.266516 1.768513 -0.237024 13 1 0 1.165353 2.415904 0.617632 14 6 0 2.446668 1.606916 -0.796269 15 1 0 2.586928 0.969147 -1.649727 16 1 0 3.321173 2.108039 -0.427367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084482 1.754788 0.000000 4 C 1.542407 2.160790 2.159382 0.000000 5 H 2.154976 2.497256 3.047908 1.089252 0.000000 6 H 2.156031 3.048578 2.497459 1.084616 1.740966 7 C 2.562942 2.801040 2.795278 1.517398 2.145878 8 H 3.470921 3.843666 3.623504 2.188793 2.696683 9 C 2.929079 2.771796 2.957042 2.509707 3.118286 10 H 2.622473 2.148813 2.640317 2.774951 3.343665 11 H 3.992518 3.803660 3.917327 3.489335 4.051377 12 C 1.508500 2.132092 2.144395 2.502824 2.702959 13 H 2.200816 2.516178 3.079502 2.850710 2.614827 14 C 2.502525 3.217129 2.639663 3.514353 3.868057 15 H 2.759375 3.539741 2.449808 3.803091 4.405070 16 H 3.484008 4.117617 3.710267 4.391219 4.573585 6 7 8 9 10 6 H 0.000000 7 C 2.131460 0.000000 8 H 2.367109 1.073663 0.000000 9 C 3.276460 1.313915 2.073370 0.000000 10 H 3.671759 2.093608 3.040479 1.071309 0.000000 11 H 4.150276 2.085077 2.416781 1.075118 1.822869 12 C 2.718694 3.875946 4.655451 4.412821 4.085369 13 H 3.163010 4.266949 5.028218 4.864440 4.547840 14 C 3.413675 4.845034 5.532017 5.374500 5.044356 15 H 3.601170 4.937669 5.577621 5.370698 5.057156 16 H 4.221236 5.800613 6.449411 6.389247 6.053053 11 12 13 14 15 11 H 0.000000 12 C 5.482238 0.000000 13 H 5.934233 1.076934 0.000000 14 C 6.410070 1.315913 2.072522 0.000000 15 H 6.337035 2.092415 3.042187 1.074622 0.000000 16 H 7.437189 2.091202 2.415443 1.073300 1.824926 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 0.387220 -0.412073 -0.166151 2 1 0 0.044062 -1.043933 -0.979992 3 1 0 0.323438 -0.986544 0.751463 4 6 0 -0.527433 0.825221 -0.058760 5 1 0 -0.438712 1.406210 -0.975848 6 1 0 -0.169765 1.461719 0.743323 7 6 0 -1.985005 0.488307 0.195145 8 1 0 -2.527301 1.250028 0.722829 9 6 0 -2.523084 -0.695268 0.005425 10 1 0 -1.979750 -1.510247 -0.428510 11 1 0 -3.557773 -0.880131 0.231527 12 6 0 1.811148 0.012685 -0.426114 13 1 0 1.986103 0.508721 -1.365861 14 6 0 2.810296 -0.169750 0.410575 15 1 0 2.674585 -0.659887 1.357234 16 1 0 3.806259 0.159326 0.183113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6353210 1.5558015 1.4732613 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 216.0152755756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999108 0.042189 -0.001517 -0.000194 Ang= 4.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722691. 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) = -231.688125202 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0016 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 0.002310813 0.001069208 0.001321574 2 1 0.001380454 0.000121432 0.000545675 3 1 0.000223276 0.000625153 0.000579046 4 6 -0.003603541 0.001694924 0.003397767 5 1 -0.000547241 -0.001327645 -0.000159609 6 1 0.000583372 0.000268648 -0.001099131 7 6 0.016075648 -0.005666046 -0.010533020 8 1 -0.007631677 0.001981904 0.006142056 9 6 -0.010576247 0.000479286 0.003975037 10 1 -0.001380494 -0.000020453 -0.000673393 11 1 0.002042271 -0.000374598 -0.001783734 12 6 0.000702214 0.001063789 -0.001889941 13 1 -0.000189631 -0.000070403 -0.000019580 14 6 0.000451919 0.000257703 0.000112814 15 1 -0.000035258 0.000090362 -0.000026150 16 1 0.000194121 -0.000193264 0.000110588 ------------------------------------------------------------------- Cartesian Forces: Max 0.016075648 RMS 0.003783363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009281460 RMS 0.002416779 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-2.21D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 8.4853D-01 2.7185D+00 Trust test= 9.40D-01 RLast= 9.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01714 0.02307 Eigenvalues --- 0.03118 0.03198 0.03199 0.03605 0.03946 Eigenvalues --- 0.04322 0.05370 0.05451 0.08953 0.09523 Eigenvalues --- 0.12535 0.12969 0.13812 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16516 0.21933 0.22000 Eigenvalues --- 0.22094 0.24003 0.27634 0.31469 0.31672 Eigenvalues --- 0.35332 0.35335 0.35420 0.35439 0.36367 Eigenvalues --- 0.36632 0.36649 0.36806 0.36806 0.37580 Eigenvalues --- 0.62903 0.71677 RFO step: Lambda=-3.56308420D-03 EMin= 2.30234052D-03 Quartic linear search produced a step of 0.17113. Iteration 1 RMS(Cart)= 0.06696110 RMS(Int)= 0.00355168 Iteration 2 RMS(Cart)= 0.00422288 RMS(Int)= 0.00231278 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00231277 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00231277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05220 -0.00098 0.00007 -0.00327 -0.00320 2.04900 R2 2.04937 -0.00077 0.00043 -0.00229 -0.00186 2.04751 R3 2.91473 0.00300 -0.00368 0.01313 0.00945 2.92417 R4 2.85065 0.00094 0.00005 0.00354 0.00359 2.85424 R5 2.05839 -0.00074 0.00118 -0.00279 -0.00161 2.05677 R6 2.04963 0.00002 0.00017 0.00031 0.00048 2.05011 R7 2.86747 0.00367 -0.00171 0.01117 0.00947 2.87693 R8 2.02893 0.00170 -0.00652 0.00349 -0.00303 2.02590 R9 2.48294 0.00505 -0.01013 0.00601 -0.00412 2.47882 R10 2.02448 0.00015 -0.00162 0.00047 -0.00115 2.02333 R11 2.03168 -0.00107 0.00053 -0.00349 -0.00297 2.02871 R12 2.03511 -0.00004 -0.00001 -0.00013 -0.00014 2.03497 R13 2.48671 0.00044 -0.00012 0.00082 0.00070 2.48742 R14 2.03074 -0.00004 -0.00002 -0.00012 -0.00014 2.03060 R15 2.02824 0.00011 -0.00002 0.00034 0.00032 2.02857 A1 1.88316 0.00053 -0.00004 0.00063 0.00055 1.88371 A2 1.90873 -0.00030 0.00132 0.00050 0.00185 1.91058 A3 1.91024 -0.00138 -0.00030 -0.00939 -0.00973 1.90051 A4 1.90831 -0.00053 -0.00036 0.00030 -0.00004 1.90827 A5 1.92889 -0.00121 0.00214 -0.00869 -0.00659 1.92230 A6 1.92397 0.00284 -0.00270 0.01635 0.01365 1.93762 A7 1.89753 -0.00157 0.00243 0.00109 0.00343 1.90096 A8 1.90360 -0.00302 0.00285 -0.01963 -0.01670 1.88690 A9 1.98577 0.00829 -0.00676 0.03863 0.03185 2.01762 A10 1.85746 0.00123 -0.00247 -0.00103 -0.00359 1.85387 A11 1.91511 -0.00309 0.00308 -0.01193 -0.00908 1.90603 A12 1.90003 -0.00226 0.00106 -0.00967 -0.00849 1.89155 A13 1.99313 -0.00133 0.00070 0.01538 0.00511 1.99824 A14 2.17636 0.00928 0.00076 0.05743 0.04722 2.22358 A15 2.09810 -0.00698 0.02774 -0.05351 -0.03674 2.06136 A16 2.13656 0.00166 -0.00706 0.00844 0.00067 2.13723 A17 2.11606 -0.00019 0.00350 0.00233 0.00512 2.12119 A18 2.02915 -0.00137 0.00349 -0.00724 -0.00445 2.02470 A19 2.01908 -0.00058 0.00041 -0.00362 -0.00322 2.01586 A20 2.17500 0.00075 -0.00047 0.00405 0.00357 2.17857 A21 2.08902 -0.00017 0.00007 -0.00053 -0.00046 2.08856 A22 2.12640 -0.00009 0.00002 -0.00068 -0.00066 2.12574 A23 2.12623 0.00016 -0.00011 0.00118 0.00107 2.12730 A24 2.03054 -0.00007 0.00009 -0.00049 -0.00040 2.03015 D1 -1.10504 -0.00023 0.00052 0.03679 0.03725 -1.06779 D2 -3.12367 0.00081 0.00063 0.04806 0.04863 -3.07504 D3 1.03472 0.00029 0.00173 0.04864 0.05046 1.08518 D4 3.11973 -0.00038 0.00000 0.03556 0.03552 -3.12794 D5 1.10110 0.00065 0.00011 0.04682 0.04689 1.14799 D6 -1.02370 0.00014 0.00121 0.04740 0.04873 -0.97498 D7 0.99593 -0.00035 -0.00069 0.03570 0.03496 1.03089 D8 -1.02271 0.00068 -0.00058 0.04697 0.04634 -0.97637 D9 3.13568 0.00017 0.00052 0.04755 0.04817 -3.09934 D10 0.97206 0.00055 -0.00076 0.00822 0.00742 0.97948 D11 -2.18403 0.00042 -0.00011 0.00065 0.00050 -2.18353 D12 3.04364 -0.00039 0.00031 -0.00210 -0.00176 3.04189 D13 -0.11245 -0.00052 0.00096 -0.00967 -0.00868 -0.12113 D14 -1.12799 0.00002 -0.00050 0.00334 0.00284 -1.12516 D15 1.99910 -0.00011 0.00015 -0.00423 -0.00409 1.99502 D16 2.65441 0.00268 0.04712 0.11023 0.15707 2.81148 D17 -0.29772 -0.00232 -0.03651 0.00069 -0.03548 -0.33320 D18 -1.49872 0.00413 0.04791 0.12976 0.17730 -1.32141 D19 1.83234 -0.00086 -0.03572 0.02022 -0.01524 1.81710 D20 0.52763 0.00260 0.04725 0.11641 0.16337 0.69100 D21 -2.42450 -0.00239 -0.03638 0.00687 -0.02917 -2.45367 D22 -0.09134 0.00275 -0.00017 0.11488 0.11514 0.02381 D23 3.10948 0.00083 0.00131 0.04120 0.04295 -3.13075 D24 -3.03281 -0.00323 -0.07901 -0.00871 -0.08816 -3.12097 D25 0.16801 -0.00515 -0.07753 -0.08238 -0.16034 0.00767 D26 0.01460 0.00015 -0.00076 0.00673 0.00597 0.02058 D27 -3.13140 0.00029 -0.00104 0.01130 0.01026 -3.12114 D28 3.14116 0.00001 -0.00009 -0.00115 -0.00124 3.13992 D29 -0.00484 0.00015 -0.00036 0.00342 0.00305 -0.00179 Item Value Threshold Converged? Maximum Force 0.009281 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.184557 0.001800 NO RMS Displacement 0.064689 0.001200 NO Predicted change in Energy=-2.518484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018600 1.132260 -0.687434 2 1 0 -0.720873 1.907149 -0.855944 3 1 0 0.178836 0.614451 -1.625604 4 6 0 -0.513965 0.131419 0.365731 5 1 0 -0.685617 0.661218 1.300856 6 1 0 0.267410 -0.593682 0.567294 7 6 0 -1.778828 -0.621485 -0.022830 8 1 0 -1.956960 -1.513593 0.544378 9 6 0 -2.646582 -0.295714 -0.951011 10 1 0 -2.527696 0.569445 -1.570496 11 1 0 -3.517312 -0.894374 -1.140595 12 6 0 1.303638 1.775425 -0.222338 13 1 0 1.221143 2.394714 0.654760 14 6 0 2.477595 1.608215 -0.793714 15 1 0 2.599364 0.996709 -1.668863 16 1 0 3.365723 2.074792 -0.411777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084283 0.000000 3 H 1.083496 1.752975 0.000000 4 C 1.547406 2.165299 2.163032 0.000000 5 H 2.161273 2.491059 3.051825 1.088398 0.000000 6 H 2.148284 3.042444 2.505240 1.084871 1.738145 7 C 2.597704 2.864846 2.815825 1.522407 2.143031 8 H 3.524306 3.897472 3.714702 2.195499 2.630280 9 C 3.035090 2.927456 3.044086 2.542500 3.135603 10 H 2.753213 2.358951 2.707467 2.827712 3.412674 11 H 4.100643 3.968580 4.021603 3.513027 4.049573 12 C 1.510397 2.125429 2.140607 2.520369 2.742028 13 H 2.200316 2.508261 3.075029 2.866469 2.656724 14 C 2.506887 3.213009 2.638920 3.531949 3.910235 15 H 2.764402 3.537472 2.450908 3.818523 4.441046 16 H 3.488207 4.114080 3.709747 4.408309 4.620028 6 7 8 9 10 6 H 0.000000 7 C 2.129814 0.000000 8 H 2.407194 1.072060 0.000000 9 C 3.299300 1.311732 2.048168 0.000000 10 H 3.706161 2.091504 3.022826 1.070699 0.000000 11 H 4.163102 2.084752 2.378500 1.073549 1.818494 12 C 2.703693 3.909806 4.694358 4.519382 4.236867 13 H 3.138116 4.307716 5.038590 4.977570 4.726222 14 C 3.403764 4.866514 5.585826 5.468717 5.170626 15 H 3.601076 4.949398 5.653330 5.450286 5.145773 16 H 4.204625 5.821305 6.490123 6.485204 6.192018 11 12 13 14 15 11 H 0.000000 12 C 5.586822 0.000000 13 H 6.041056 1.076859 0.000000 14 C 6.505550 1.316284 2.072518 0.000000 15 H 6.424094 2.092305 3.041897 1.074547 0.000000 16 H 7.531486 2.092296 2.416418 1.073472 1.824784 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 0.418073 -0.412952 -0.210867 2 1 0 0.105995 -1.001790 -1.066173 3 1 0 0.349167 -1.040902 0.669413 4 6 0 -0.526521 0.801931 -0.048807 5 1 0 -0.462412 1.420379 -0.942129 6 1 0 -0.155395 1.410994 0.768661 7 6 0 -1.986329 0.468190 0.225602 8 1 0 -2.555490 1.274554 0.644105 9 6 0 -2.598342 -0.670817 0.004819 10 1 0 -2.093156 -1.526789 -0.393296 11 1 0 -3.640730 -0.800332 0.226539 12 6 0 1.845380 0.034706 -0.419903 13 1 0 2.030377 0.585792 -1.326384 14 6 0 2.832426 -0.182531 0.423395 15 1 0 2.685999 -0.726694 1.338326 16 1 0 3.827511 0.173626 0.235507 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8438149 1.5102614 1.4367860 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 214.7816406946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012510 0.000588 0.001657 Ang= -1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722691. 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) = -231.690070478 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.001166881 -0.000129699 -0.000371890 2 1 -0.001384904 0.000223532 -0.000367536 3 1 0.000005411 -0.000126874 -0.000118518 4 6 -0.000277387 -0.001662541 -0.001206912 5 1 -0.001241742 -0.000777937 -0.000195622 6 1 0.000299164 -0.000420331 -0.000366157 7 6 0.005794051 0.001448996 0.004211286 8 1 0.000011244 -0.001979119 0.003803020 9 6 -0.001376505 0.002463365 -0.005300580 10 1 -0.000606079 0.001958080 -0.001095644 11 1 0.000311332 -0.000147348 0.000271986 12 6 0.000122791 -0.000992231 0.000824978 13 1 0.000003183 0.000149812 0.000036396 14 6 -0.000345682 -0.000173661 0.000032033 15 1 0.000027773 -0.000068086 -0.000018367 16 1 -0.000175769 0.000234042 -0.000138473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794051 RMS 0.001619783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006500572 RMS 0.001531814 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.95D-03 DEPred=-2.52D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.4270D+00 1.1909D+00 Trust test= 7.72D-01 RLast= 3.97D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00599 0.00649 0.01717 0.02338 Eigenvalues --- 0.03069 0.03198 0.03205 0.03524 0.03818 Eigenvalues --- 0.04244 0.05412 0.05427 0.09108 0.09806 Eigenvalues --- 0.12610 0.13114 0.13863 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16513 0.21954 0.22000 Eigenvalues --- 0.22528 0.25999 0.28068 0.31464 0.34719 Eigenvalues --- 0.35330 0.35410 0.35421 0.35996 0.36369 Eigenvalues --- 0.36649 0.36769 0.36806 0.37014 0.37663 Eigenvalues --- 0.62917 0.70539 RFO step: Lambda=-7.08042269D-04 EMin= 2.38804411D-03 Quartic linear search produced a step of -0.09218. Iteration 1 RMS(Cart)= 0.04112152 RMS(Int)= 0.00098640 Iteration 2 RMS(Cart)= 0.00131882 RMS(Int)= 0.00011292 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00011291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04900 0.00116 0.00029 0.00213 0.00243 2.05142 R2 2.04751 0.00016 0.00017 -0.00007 0.00010 2.04761 R3 2.92417 -0.00149 -0.00087 -0.00253 -0.00340 2.92078 R4 2.85424 -0.00045 -0.00033 -0.00037 -0.00070 2.85354 R5 2.05677 -0.00035 0.00015 -0.00126 -0.00111 2.05566 R6 2.05011 0.00043 -0.00004 0.00119 0.00115 2.05126 R7 2.87693 -0.00577 -0.00087 -0.01385 -0.01472 2.86221 R8 2.02590 0.00366 0.00028 0.00833 0.00861 2.03451 R9 2.47882 0.00650 0.00038 0.00848 0.00886 2.48767 R10 2.02333 0.00215 0.00011 0.00494 0.00505 2.02838 R11 2.02871 -0.00022 0.00027 -0.00127 -0.00100 2.02771 R12 2.03497 0.00012 0.00001 0.00025 0.00026 2.03523 R13 2.48742 -0.00039 -0.00006 -0.00037 -0.00043 2.48698 R14 2.03060 0.00006 0.00001 0.00010 0.00012 2.03072 R15 2.02857 -0.00009 -0.00003 -0.00014 -0.00017 2.02839 A1 1.88371 -0.00021 -0.00005 -0.00072 -0.00077 1.88294 A2 1.91058 -0.00018 -0.00017 -0.00207 -0.00224 1.90834 A3 1.90051 0.00088 0.00090 0.00404 0.00494 1.90545 A4 1.90827 0.00031 0.00000 -0.00009 -0.00008 1.90819 A5 1.92230 0.00033 0.00061 -0.00008 0.00053 1.92283 A6 1.93762 -0.00111 -0.00126 -0.00109 -0.00235 1.93527 A7 1.90096 0.00153 -0.00032 0.00316 0.00266 1.90362 A8 1.88690 0.00132 0.00154 0.00765 0.00920 1.89609 A9 2.01762 -0.00366 -0.00294 -0.00901 -0.01200 2.00562 A10 1.85387 -0.00022 0.00033 0.00707 0.00740 1.86127 A11 1.90603 -0.00006 0.00084 -0.01468 -0.01389 1.89213 A12 1.89155 0.00135 0.00078 0.00746 0.00830 1.89985 A13 1.99824 0.00033 -0.00047 -0.00291 -0.00294 1.99530 A14 2.22358 -0.00403 -0.00435 -0.00549 -0.00941 2.21417 A15 2.06136 0.00370 0.00339 0.00831 0.01212 2.07348 A16 2.13723 0.00107 -0.00006 0.00603 0.00604 2.14327 A17 2.12119 -0.00091 -0.00047 -0.00398 -0.00438 2.11680 A18 2.02470 -0.00015 0.00041 -0.00212 -0.00164 2.02306 A19 2.01586 0.00022 0.00030 0.00017 0.00046 2.01632 A20 2.17857 -0.00036 -0.00033 -0.00054 -0.00088 2.17768 A21 2.08856 0.00015 0.00004 0.00052 0.00055 2.08911 A22 2.12574 0.00008 0.00006 0.00028 0.00033 2.12607 A23 2.12730 -0.00013 -0.00010 -0.00047 -0.00057 2.12673 A24 2.03015 0.00005 0.00004 0.00019 0.00023 2.03037 D1 -1.06779 0.00066 -0.00343 -0.00772 -0.01113 -1.07892 D2 -3.07504 -0.00058 -0.00448 -0.02176 -0.02626 -3.10130 D3 1.08518 -0.00086 -0.00465 -0.03119 -0.03585 1.04933 D4 -3.12794 0.00084 -0.00327 -0.00559 -0.00884 -3.13678 D5 1.14799 -0.00040 -0.00432 -0.01963 -0.02398 1.12402 D6 -0.97498 -0.00068 -0.00449 -0.02907 -0.03356 -1.00854 D7 1.03089 0.00094 -0.00322 -0.00472 -0.00792 1.02296 D8 -0.97637 -0.00030 -0.00427 -0.01876 -0.02306 -0.99942 D9 -3.09934 -0.00058 -0.00444 -0.02820 -0.03264 -3.13198 D10 0.97948 -0.00036 -0.00068 -0.00449 -0.00517 0.97431 D11 -2.18353 -0.00017 -0.00005 0.00339 0.00335 -2.18018 D12 3.04189 0.00010 0.00016 -0.00298 -0.00282 3.03907 D13 -0.12113 0.00029 0.00080 0.00490 0.00570 -0.11543 D14 -1.12516 -0.00002 -0.00026 -0.00387 -0.00413 -1.12928 D15 1.99502 0.00017 0.00038 0.00401 0.00439 1.99941 D16 2.81148 0.00097 -0.01448 0.11469 0.10002 2.91149 D17 -0.33320 0.00080 0.00327 0.07625 0.07957 -0.25363 D18 -1.32141 0.00027 -0.01634 0.10055 0.08417 -1.23724 D19 1.81710 0.00011 0.00140 0.06211 0.06373 1.88082 D20 0.69100 0.00072 -0.01506 0.10516 0.08996 0.78097 D21 -2.45367 0.00055 0.00269 0.06673 0.06952 -2.38416 D22 0.02381 -0.00047 -0.01061 0.01226 0.00183 0.02563 D23 -3.13075 0.00004 -0.00396 0.00664 0.00286 -3.12789 D24 -3.12097 -0.00064 0.00813 -0.02741 -0.01946 -3.14043 D25 0.00767 -0.00014 0.01478 -0.03303 -0.01843 -0.01076 D26 0.02058 -0.00014 -0.00055 -0.00464 -0.00519 0.01538 D27 -3.12114 -0.00035 -0.00095 -0.00944 -0.01038 -3.13152 D28 3.13992 0.00006 0.00011 0.00354 0.00365 -3.13961 D29 -0.00179 -0.00016 -0.00028 -0.00125 -0.00154 -0.00333 Item Value Threshold Converged? Maximum Force 0.006501 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.146343 0.001800 NO RMS Displacement 0.041011 0.001200 NO Predicted change in Energy=-4.051330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011054 1.118645 -0.679436 2 1 0 -0.741487 1.884945 -0.837303 3 1 0 0.169166 0.608320 -1.622116 4 6 0 -0.501252 0.106723 0.370545 5 1 0 -0.663156 0.624302 1.313534 6 1 0 0.275241 -0.630300 0.549762 7 6 0 -1.780235 -0.611624 -0.006604 8 1 0 -2.009420 -1.462944 0.611319 9 6 0 -2.615749 -0.283565 -0.969544 10 1 0 -2.450255 0.551247 -1.623629 11 1 0 -3.507214 -0.852361 -1.151560 12 6 0 1.293054 1.769981 -0.218543 13 1 0 1.210763 2.385050 0.661708 14 6 0 2.462811 1.621199 -0.802950 15 1 0 2.583429 1.017122 -1.683477 16 1 0 3.347725 2.100209 -0.429291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.083547 1.753565 0.000000 4 C 1.545608 2.163027 2.161424 0.000000 5 H 2.161218 2.494285 3.051402 1.087810 0.000000 6 H 2.153957 3.046990 2.502496 1.085478 1.742975 7 C 2.579777 2.828766 2.810392 1.514616 2.125593 8 H 3.523204 3.861933 3.744944 2.190068 2.581110 9 C 2.991730 2.869282 2.996174 2.533625 3.138357 10 H 2.696568 2.305850 2.620043 2.823640 3.438893 11 H 4.060292 3.903953 3.983815 3.503206 4.043005 12 C 1.510029 2.129657 2.140700 2.516543 2.736165 13 H 2.200398 2.511657 3.075312 2.864707 2.652675 14 C 2.505780 3.215319 2.637758 3.529362 3.904482 15 H 2.763244 3.538954 2.449398 3.816161 4.435842 16 H 3.487036 4.115152 3.708342 4.407761 4.615508 6 7 8 9 10 6 H 0.000000 7 C 2.129525 0.000000 8 H 2.432439 1.076616 0.000000 9 C 3.284256 1.316419 2.063419 0.000000 10 H 3.680762 2.101419 3.040772 1.073372 0.000000 11 H 4.153406 2.085985 2.392476 1.073019 1.819376 12 C 2.718011 3.893850 4.695403 4.478816 4.179945 13 H 3.159125 4.286347 5.017886 4.942134 4.689206 14 C 3.418265 4.860361 5.613639 5.426569 5.094755 15 H 3.609583 4.950382 5.701849 5.406749 5.055551 16 H 4.225445 5.816243 6.517510 6.444942 6.119012 11 12 13 14 15 11 H 0.000000 12 C 5.548854 0.000000 13 H 6.002340 1.076998 0.000000 14 C 6.471571 1.316054 2.072756 0.000000 15 H 6.393265 2.092341 3.042257 1.074609 0.000000 16 H 7.498636 2.091684 2.416200 1.073380 1.824886 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 0.406056 -0.398756 -0.212943 2 1 0 0.080933 -0.964776 -1.080337 3 1 0 0.339593 -1.047942 0.652051 4 6 0 -0.529139 0.815675 -0.014274 5 1 0 -0.462817 1.461820 -0.886873 6 1 0 -0.169962 1.395653 0.830049 7 6 0 -1.985625 0.468686 0.214437 8 1 0 -2.586120 1.288324 0.570388 9 6 0 -2.563374 -0.694602 0.000137 10 1 0 -2.026378 -1.554210 -0.353185 11 1 0 -3.610922 -0.838499 0.182638 12 6 0 1.833301 0.049046 -0.419419 13 1 0 2.015893 0.619358 -1.314589 14 6 0 2.824845 -0.197834 0.409972 15 1 0 2.681434 -0.764602 1.311632 16 1 0 3.821965 0.151594 0.220769 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7218273 1.5297509 1.4487227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2067389462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009024 -0.000064 -0.001351 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722691. 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) = -231.690559342 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000143815 0.000039648 0.000737710 2 1 -0.000156243 -0.000093014 0.000161376 3 1 0.000133176 -0.000034889 -0.000133833 4 6 -0.000444352 0.000136827 -0.001391437 5 1 0.000422978 -0.000275154 0.000485254 6 1 0.000166123 0.000186601 -0.000357315 7 6 -0.000816961 0.000596162 0.001390396 8 1 -0.000211726 -0.000004116 0.000165826 9 6 0.001370632 -0.000141129 -0.001569764 10 1 -0.000122540 -0.000289410 0.000357730 11 1 -0.000334618 -0.000096303 0.000273342 12 6 -0.000171914 0.000092774 -0.000146229 13 1 0.000036113 -0.000090705 0.000035400 14 6 -0.000046218 0.000101913 -0.000108596 15 1 0.000014816 -0.000045689 0.000039404 16 1 0.000016918 -0.000083518 0.000060738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569764 RMS 0.000487727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696855 RMS 0.000227243 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 Update second derivatives using D2CorX and points 3 4 5 DE= -4.89D-04 DEPred=-4.05D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.0028D+00 6.5897D-01 Trust test= 1.21D+00 RLast= 2.20D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00330 0.00649 0.01728 0.02546 Eigenvalues --- 0.03194 0.03201 0.03242 0.03655 0.03952 Eigenvalues --- 0.04263 0.05427 0.05578 0.09072 0.09790 Eigenvalues --- 0.12574 0.13090 0.13883 0.15998 0.16000 Eigenvalues --- 0.16001 0.16006 0.16555 0.21948 0.22000 Eigenvalues --- 0.22518 0.26148 0.27989 0.31474 0.34882 Eigenvalues --- 0.35334 0.35416 0.35445 0.35941 0.36369 Eigenvalues --- 0.36649 0.36805 0.36810 0.37090 0.40014 Eigenvalues --- 0.62923 0.72992 RFO step: Lambda=-3.08472615D-04 EMin= 2.37095006D-03 Quartic linear search produced a step of 0.35817. Iteration 1 RMS(Cart)= 0.05842337 RMS(Int)= 0.00196157 Iteration 2 RMS(Cart)= 0.00276787 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00002 0.00087 -0.00009 0.00078 2.05220 R2 2.04761 0.00015 0.00004 0.00041 0.00044 2.04805 R3 2.92078 -0.00052 -0.00122 -0.00188 -0.00310 2.91768 R4 2.85354 -0.00017 -0.00025 -0.00053 -0.00077 2.85277 R5 2.05566 0.00023 -0.00040 0.00071 0.00031 2.05597 R6 2.05126 -0.00007 0.00041 -0.00023 0.00019 2.05144 R7 2.86221 -0.00009 -0.00527 0.00024 -0.00503 2.85718 R8 2.03451 0.00014 0.00308 0.00103 0.00411 2.03862 R9 2.48767 -0.00002 0.00317 0.00071 0.00388 2.49155 R10 2.02838 -0.00046 0.00181 -0.00159 0.00022 2.02860 R11 2.02771 0.00028 -0.00036 0.00079 0.00043 2.02815 R12 2.03523 -0.00003 0.00009 -0.00010 0.00000 2.03523 R13 2.48698 -0.00001 -0.00016 0.00003 -0.00012 2.48686 R14 2.03072 0.00000 0.00004 -0.00002 0.00002 2.03073 R15 2.02839 0.00000 -0.00006 0.00001 -0.00005 2.02834 A1 1.88294 0.00007 -0.00028 0.00118 0.00090 1.88385 A2 1.90834 -0.00025 -0.00080 -0.00297 -0.00377 1.90457 A3 1.90545 0.00012 0.00177 0.00040 0.00217 1.90762 A4 1.90819 0.00011 -0.00003 0.00141 0.00138 1.90957 A5 1.92283 -0.00012 0.00019 -0.00126 -0.00108 1.92175 A6 1.93527 0.00008 -0.00084 0.00121 0.00037 1.93565 A7 1.90362 -0.00023 0.00095 -0.00203 -0.00115 1.90248 A8 1.89609 -0.00014 0.00329 -0.00250 0.00079 1.89688 A9 2.00562 0.00040 -0.00430 0.00624 0.00191 2.00753 A10 1.86127 -0.00005 0.00265 -0.00344 -0.00078 1.86048 A11 1.89213 0.00006 -0.00498 0.00112 -0.00388 1.88826 A12 1.89985 -0.00006 0.00297 -0.00008 0.00291 1.90276 A13 1.99530 0.00028 -0.00105 0.00106 -0.00002 1.99528 A14 2.21417 -0.00039 -0.00337 0.00025 -0.00314 2.21103 A15 2.07348 0.00011 0.00434 -0.00125 0.00306 2.07655 A16 2.14327 0.00012 0.00216 0.00186 0.00401 2.14728 A17 2.11680 -0.00024 -0.00157 -0.00222 -0.00380 2.11300 A18 2.02306 0.00013 -0.00059 0.00045 -0.00015 2.02291 A19 2.01632 0.00004 0.00016 0.00005 0.00021 2.01653 A20 2.17768 -0.00005 -0.00032 -0.00009 -0.00041 2.17727 A21 2.08911 0.00001 0.00020 -0.00002 0.00017 2.08928 A22 2.12607 0.00001 0.00012 0.00003 0.00014 2.12621 A23 2.12673 0.00000 -0.00020 0.00003 -0.00018 2.12656 A24 2.03037 0.00000 0.00008 -0.00003 0.00005 2.03042 D1 -1.07892 -0.00016 -0.00399 0.00030 -0.00368 -1.08260 D2 -3.10130 0.00011 -0.00941 0.00686 -0.00256 -3.10386 D3 1.04933 0.00002 -0.01284 0.00456 -0.00828 1.04105 D4 -3.13678 -0.00016 -0.00317 -0.00022 -0.00338 -3.14016 D5 1.12402 0.00011 -0.00859 0.00634 -0.00226 1.12176 D6 -1.00854 0.00002 -0.01202 0.00404 -0.00798 -1.01652 D7 1.02296 -0.00012 -0.00284 -0.00037 -0.00320 1.01977 D8 -0.99942 0.00014 -0.00826 0.00619 -0.00207 -1.00150 D9 -3.13198 0.00005 -0.01169 0.00389 -0.00780 -3.13978 D10 0.97431 -0.00004 -0.00185 0.00357 0.00172 0.97603 D11 -2.18018 -0.00012 0.00120 -0.00272 -0.00153 -2.18171 D12 3.03907 0.00004 -0.00101 0.00450 0.00349 3.04256 D13 -0.11543 -0.00004 0.00204 -0.00179 0.00025 -0.11518 D14 -1.12928 0.00014 -0.00148 0.00624 0.00476 -1.12453 D15 1.99941 0.00007 0.00157 -0.00006 0.00152 2.00092 D16 2.91149 0.00032 0.03582 0.09742 0.13321 3.04470 D17 -0.25363 0.00068 0.02850 0.10013 0.12862 -0.12501 D18 -1.23724 0.00034 0.03015 0.09992 0.13009 -1.10715 D19 1.88082 0.00070 0.02283 0.10263 0.12550 2.00632 D20 0.78097 0.00028 0.03222 0.09641 0.12861 0.90958 D21 -2.38416 0.00063 0.02490 0.09912 0.12402 -2.26013 D22 0.02563 -0.00028 0.00065 -0.00833 -0.00765 0.01798 D23 -3.12789 0.00006 0.00102 0.00204 0.00308 -3.12480 D24 -3.14043 0.00009 -0.00697 -0.00549 -0.01248 3.13028 D25 -0.01076 0.00043 -0.00660 0.00488 -0.00174 -0.01250 D26 0.01538 -0.00001 -0.00186 0.00117 -0.00069 0.01470 D27 -3.13152 0.00013 -0.00372 0.00741 0.00369 -3.12783 D28 -3.13961 -0.00009 0.00131 -0.00536 -0.00405 3.13952 D29 -0.00333 0.00005 -0.00055 0.00088 0.00033 -0.00300 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.172784 0.001800 NO RMS Displacement 0.058311 0.001200 NO Predicted change in Energy=-2.110009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001282 1.134383 -0.658152 2 1 0 -0.754756 1.907148 -0.778409 3 1 0 0.135236 0.649148 -1.617576 4 6 0 -0.498412 0.099465 0.374150 5 1 0 -0.634554 0.593582 1.333838 6 1 0 0.275484 -0.648234 0.517355 7 6 0 -1.792466 -0.593797 0.012464 8 1 0 -2.080493 -1.380021 0.692672 9 6 0 -2.580880 -0.308968 -1.005204 10 1 0 -2.363057 0.466296 -1.715062 11 1 0 -3.491415 -0.852829 -1.169531 12 6 0 1.293546 1.765953 -0.207057 13 1 0 1.234212 2.354688 0.692827 14 6 0 2.449598 1.626687 -0.820226 15 1 0 2.548009 1.045651 -1.718845 16 1 0 3.345707 2.087796 -0.450831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085979 0.000000 3 H 1.083783 1.754666 0.000000 4 C 1.543969 2.159125 2.161164 0.000000 5 H 2.159056 2.490279 3.050657 1.087974 0.000000 6 H 2.153170 3.044729 2.502158 1.085576 1.742676 7 C 2.577727 2.820824 2.813890 1.511954 2.120533 8 H 3.531299 3.837595 3.790017 2.189364 2.529218 9 C 2.976244 2.880509 2.944532 2.531028 3.173940 10 H 2.672336 2.353722 2.506872 2.824229 3.507095 11 H 4.048647 3.906373 3.950857 3.499697 4.064556 12 C 1.509619 2.131179 2.139743 2.515173 2.732468 13 H 2.200166 2.514124 3.074829 2.861743 2.646634 14 C 2.505083 3.216876 2.635834 3.528414 3.901191 15 H 2.762577 3.540460 2.447232 3.815309 4.433052 16 H 3.486304 4.117491 3.706498 4.405826 4.610877 6 7 8 9 10 6 H 0.000000 7 C 2.129388 0.000000 8 H 2.473232 1.078791 0.000000 9 C 3.254550 1.318473 2.068894 0.000000 10 H 3.631495 2.105640 3.047279 1.073489 0.000000 11 H 4.132429 2.085818 2.395085 1.073248 1.819583 12 C 2.718367 3.891026 4.700086 4.466935 4.163405 13 H 3.157133 4.279864 4.993528 4.953109 4.722742 14 C 3.419234 4.859941 5.643658 5.393207 5.030794 15 H 3.610292 4.952268 5.755201 5.352549 4.945123 16 H 4.224868 5.814328 6.540413 6.416871 6.067745 11 12 13 14 15 11 H 0.000000 12 C 5.538973 0.000000 13 H 6.007336 1.076996 0.000000 14 C 6.447142 1.315989 2.072795 0.000000 15 H 6.354574 2.092371 3.042335 1.074618 0.000000 16 H 7.477301 2.091500 2.416111 1.073353 1.824897 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 0.403038 -0.373276 -0.258383 2 1 0 0.083395 -0.858693 -1.175742 3 1 0 0.326964 -1.095991 0.545657 4 6 0 -0.531503 0.820342 0.034449 5 1 0 -0.451082 1.540640 -0.776964 6 1 0 -0.182834 1.323161 0.931153 7 6 0 -1.990660 0.463159 0.205581 8 1 0 -2.618355 1.288845 0.502281 9 6 0 -2.541872 -0.716998 0.001215 10 1 0 -1.981060 -1.579630 -0.304948 11 1 0 -3.595963 -0.866828 0.136509 12 6 0 1.832971 0.086568 -0.409328 13 1 0 2.026011 0.735678 -1.246772 14 6 0 2.814580 -0.235874 0.405718 15 1 0 2.659835 -0.879151 1.252508 16 1 0 3.813762 0.128436 0.260808 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5634707 1.5406100 1.4537338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3615929317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.025889 0.000676 -0.000912 Ang= -2.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722663. 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) = -231.690833199 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000120782 0.000135063 0.000226343 2 1 -0.000020313 -0.000193118 -0.000038193 3 1 0.000258305 0.000167454 -0.000077245 4 6 0.000052622 0.000599346 -0.000154227 5 1 0.000624277 -0.000220547 0.000356892 6 1 0.000203705 -0.000211927 -0.000175735 7 6 -0.003102152 0.001081301 -0.000438049 8 1 0.000401630 0.000658994 -0.001460793 9 6 0.001450119 -0.001288455 0.001315264 10 1 0.000330669 -0.000620348 0.000568569 11 1 -0.000183987 -0.000050321 -0.000053450 12 6 -0.000022002 -0.000101702 -0.000016737 13 1 0.000000289 0.000030356 -0.000063689 14 6 0.000124087 -0.000091066 0.000066464 15 1 -0.000021118 0.000079298 -0.000029098 16 1 0.000024650 0.000025672 -0.000026314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102152 RMS 0.000667863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790862 RMS 0.000479890 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 4 5 6 DE= -2.74D-04 DEPred=-2.11D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.0028D+00 9.4677D-01 Trust test= 1.30D+00 RLast= 3.16D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00285 0.00649 0.01734 0.02533 Eigenvalues --- 0.03183 0.03201 0.03260 0.03655 0.04028 Eigenvalues --- 0.04264 0.05435 0.05590 0.09092 0.09807 Eigenvalues --- 0.12544 0.13107 0.13928 0.15999 0.16000 Eigenvalues --- 0.16001 0.16016 0.16797 0.21969 0.22002 Eigenvalues --- 0.22715 0.26142 0.28025 0.31475 0.35070 Eigenvalues --- 0.35353 0.35416 0.35467 0.36023 0.36369 Eigenvalues --- 0.36649 0.36805 0.36821 0.37135 0.43573 Eigenvalues --- 0.62932 0.83231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.89844299D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61406 -0.61406 Iteration 1 RMS(Cart)= 0.05116758 RMS(Int)= 0.00172027 Iteration 2 RMS(Cart)= 0.00307435 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05220 -0.00012 0.00048 0.00012 0.00060 2.05280 R2 2.04805 0.00003 0.00027 -0.00012 0.00015 2.04821 R3 2.91768 0.00008 -0.00190 0.00077 -0.00113 2.91655 R4 2.85277 0.00005 -0.00048 0.00023 -0.00024 2.85252 R5 2.05597 0.00014 0.00019 -0.00009 0.00010 2.05607 R6 2.05144 0.00027 0.00011 0.00145 0.00156 2.05300 R7 2.85718 0.00106 -0.00309 0.00182 -0.00126 2.85591 R8 2.03862 -0.00151 0.00252 -0.00310 -0.00058 2.03804 R9 2.49155 -0.00279 0.00238 -0.00270 -0.00031 2.49124 R10 2.02860 -0.00076 0.00014 -0.00100 -0.00086 2.02774 R11 2.02815 0.00019 0.00027 0.00015 0.00042 2.02856 R12 2.03523 -0.00004 0.00000 -0.00005 -0.00005 2.03518 R13 2.48686 0.00011 -0.00008 0.00015 0.00007 2.48693 R14 2.03073 -0.00002 0.00001 -0.00004 -0.00003 2.03070 R15 2.02834 0.00002 -0.00003 0.00005 0.00002 2.02836 A1 1.88385 -0.00003 0.00056 -0.00067 -0.00011 1.88374 A2 1.90457 -0.00011 -0.00232 -0.00033 -0.00264 1.90193 A3 1.90762 0.00013 0.00133 0.00225 0.00358 1.91120 A4 1.90957 0.00026 0.00085 0.00261 0.00346 1.91303 A5 1.92175 -0.00021 -0.00066 -0.00288 -0.00354 1.91821 A6 1.93565 -0.00004 0.00023 -0.00096 -0.00073 1.93492 A7 1.90248 -0.00020 -0.00070 0.00099 0.00029 1.90277 A8 1.89688 -0.00009 0.00048 -0.00008 0.00039 1.89727 A9 2.00753 0.00039 0.00117 0.00109 0.00226 2.00979 A10 1.86048 -0.00009 -0.00048 -0.00185 -0.00233 1.85816 A11 1.88826 0.00020 -0.00238 0.00170 -0.00068 1.88757 A12 1.90276 -0.00024 0.00179 -0.00208 -0.00030 1.90246 A13 1.99528 0.00001 -0.00001 0.00004 0.00000 1.99528 A14 2.21103 0.00070 -0.00193 0.00263 0.00067 2.21170 A15 2.07655 -0.00069 0.00188 -0.00229 -0.00044 2.07611 A16 2.14728 -0.00061 0.00246 -0.00294 -0.00049 2.14679 A17 2.11300 0.00036 -0.00234 0.00199 -0.00036 2.11264 A18 2.02291 0.00026 -0.00009 0.00094 0.00084 2.02374 A19 2.01653 -0.00003 0.00013 -0.00012 0.00001 2.01653 A20 2.17727 0.00008 -0.00025 0.00041 0.00015 2.17742 A21 2.08928 -0.00005 0.00010 -0.00021 -0.00011 2.08917 A22 2.12621 -0.00002 0.00009 -0.00011 -0.00003 2.12618 A23 2.12656 0.00003 -0.00011 0.00017 0.00006 2.12661 A24 2.03042 -0.00001 0.00003 -0.00007 -0.00004 2.03037 D1 -1.08260 -0.00026 -0.00226 -0.03921 -0.04147 -1.12407 D2 -3.10386 0.00001 -0.00157 -0.03751 -0.03908 3.14024 D3 1.04105 0.00012 -0.00508 -0.03549 -0.04058 1.00047 D4 -3.14016 -0.00032 -0.00208 -0.03972 -0.04180 3.10122 D5 1.12176 -0.00005 -0.00139 -0.03802 -0.03941 1.08235 D6 -1.01652 0.00006 -0.00490 -0.03600 -0.04090 -1.05742 D7 1.01977 -0.00020 -0.00196 -0.03724 -0.03920 0.98057 D8 -1.00150 0.00007 -0.00127 -0.03554 -0.03681 -1.03831 D9 -3.13978 0.00018 -0.00479 -0.03351 -0.03830 3.10511 D10 0.97603 -0.00001 0.00105 -0.00303 -0.00197 0.97405 D11 -2.18171 0.00001 -0.00094 0.00332 0.00238 -2.17933 D12 3.04256 -0.00009 0.00214 -0.00420 -0.00206 3.04050 D13 -0.11518 -0.00006 0.00015 0.00214 0.00229 -0.11288 D14 -1.12453 0.00006 0.00292 -0.00347 -0.00055 -1.12508 D15 2.00092 0.00009 0.00093 0.00287 0.00380 2.00472 D16 3.04470 -0.00012 0.08180 0.03226 0.11405 -3.12443 D17 -0.12501 0.00049 0.07898 0.04833 0.12731 0.00230 D18 -1.10715 0.00004 0.07988 0.03557 0.11545 -0.99170 D19 2.00632 0.00064 0.07706 0.05165 0.12871 2.13503 D20 0.90958 -0.00009 0.07898 0.03321 0.11218 1.02176 D21 -2.26013 0.00051 0.07616 0.04928 0.12544 -2.13469 D22 0.01798 -0.00011 -0.00470 -0.00489 -0.00959 0.00839 D23 -3.12480 -0.00030 0.00189 -0.01526 -0.01336 -3.13816 D24 3.13028 0.00053 -0.00766 0.01189 0.00423 3.13451 D25 -0.01250 0.00034 -0.00107 0.00152 0.00045 -0.01205 D26 0.01470 0.00006 -0.00042 0.00072 0.00029 0.01499 D27 -3.12783 -0.00004 0.00227 -0.00733 -0.00506 -3.13289 D28 3.13952 0.00009 -0.00249 0.00730 0.00482 -3.13885 D29 -0.00300 -0.00001 0.00020 -0.00074 -0.00054 -0.00354 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.172146 0.001800 NO RMS Displacement 0.050985 0.001200 NO Predicted change in Energy=-1.109050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004594 1.138883 -0.649664 2 1 0 -0.762805 1.910336 -0.749750 3 1 0 0.128335 0.673838 -1.619626 4 6 0 -0.491915 0.085320 0.367447 5 1 0 -0.582693 0.552450 1.345889 6 1 0 0.268672 -0.684499 0.463143 7 6 0 -1.813320 -0.567354 0.032953 8 1 0 -2.149151 -1.288925 0.760744 9 6 0 -2.566588 -0.326886 -1.021893 10 1 0 -2.298848 0.381605 -1.781997 11 1 0 -3.495662 -0.844312 -1.168273 12 6 0 1.292982 1.763280 -0.196913 13 1 0 1.239886 2.335770 0.713745 14 6 0 2.443742 1.639889 -0.823375 15 1 0 2.535100 1.078881 -1.735346 16 1 0 3.341336 2.098674 -0.454669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086297 0.000000 3 H 1.083864 1.754919 0.000000 4 C 1.543370 2.156894 2.163220 0.000000 5 H 2.158781 2.503597 3.051979 1.088026 0.000000 6 H 2.153540 3.044375 2.490522 1.086403 1.741868 7 C 2.578508 2.802705 2.835771 1.511285 2.119483 8 H 3.533077 3.799844 3.834781 2.188530 2.487337 9 C 2.975038 2.886669 2.936213 2.530701 3.211769 10 H 2.668192 2.400413 2.450098 2.823632 3.571841 11 H 4.048404 3.902788 3.954979 3.499307 4.093574 12 C 1.509489 2.133896 2.137147 2.513942 2.713762 13 H 2.200035 2.516661 3.072813 2.860695 2.627095 14 C 2.505101 3.218774 2.632181 3.528856 3.879116 15 H 2.762671 3.541031 2.443352 3.817292 4.414949 16 H 3.486326 4.119043 3.702790 4.407185 4.585937 6 7 8 9 10 6 H 0.000000 7 C 2.129196 0.000000 8 H 2.509933 1.078484 0.000000 9 C 3.220546 1.318308 2.068228 0.000000 10 H 3.573428 2.104828 3.046081 1.073035 0.000000 11 H 4.105760 2.085647 2.394135 1.073469 1.819861 12 C 2.734320 3.890219 4.699078 4.466057 4.162061 13 H 3.182464 4.267748 4.962478 4.958974 4.750802 14 C 3.433488 4.871119 5.672923 5.386188 4.999439 15 H 3.616567 4.974508 5.811986 5.339702 4.884201 16 H 4.246139 5.823741 6.564945 6.411603 6.043327 11 12 13 14 15 11 H 0.000000 12 C 5.538428 0.000000 13 H 6.006690 1.076969 0.000000 14 C 6.447227 1.316028 2.072742 0.000000 15 H 6.355339 2.092376 3.042269 1.074601 0.000000 16 H 7.477629 2.091574 2.416092 1.073361 1.824864 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 0.403191 -0.358688 -0.276288 2 1 0 0.080179 -0.794670 -1.217363 3 1 0 0.332635 -1.124215 0.487749 4 6 0 -0.532223 0.816156 0.079707 5 1 0 -0.423367 1.596133 -0.671016 6 1 0 -0.206254 1.247927 1.021827 7 6 0 -1.997913 0.462112 0.181631 8 1 0 -2.641121 1.295898 0.414467 9 6 0 -2.535762 -0.727910 0.001348 10 1 0 -1.958408 -1.599932 -0.238743 11 1 0 -3.594868 -0.876521 0.093775 12 6 0 1.832127 0.111128 -0.402672 13 1 0 2.023910 0.803869 -1.204664 14 6 0 2.815481 -0.255558 0.391359 15 1 0 2.663022 -0.946380 1.200240 16 1 0 3.814869 0.114450 0.263214 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5705410 1.5424907 1.4518684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3816518893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.016004 0.000263 -0.000553 Ang= -1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690944091 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000143351 -0.000088495 0.000013242 2 1 0.000284474 -0.000150039 0.000041620 3 1 0.000012336 0.000059483 -0.000028353 4 6 0.000175118 0.000545057 0.000751802 5 1 0.000504003 0.000012799 -0.000039766 6 1 0.000015427 -0.000069378 -0.000067033 7 6 -0.002657345 0.000603982 -0.001180637 8 1 0.000513872 0.000288896 -0.001350174 9 6 0.001069648 -0.001382544 0.001578874 10 1 0.000228709 -0.000237423 0.000429394 11 1 -0.000136339 0.000210861 0.000001317 12 6 0.000043744 0.000308855 -0.000220872 13 1 0.000018110 -0.000102902 0.000033025 14 6 0.000000443 0.000210808 -0.000085929 15 1 0.000021712 -0.000076942 0.000050800 16 1 0.000049440 -0.000133017 0.000072690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657345 RMS 0.000619745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528966 RMS 0.000420229 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.11D-04 DEPred=-1.11D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 2.0028D+00 9.5856D-01 Trust test= 1.00D+00 RLast= 3.20D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00283 0.00649 0.01749 0.02414 Eigenvalues --- 0.03166 0.03202 0.03316 0.03629 0.03953 Eigenvalues --- 0.04268 0.05433 0.05560 0.09083 0.09843 Eigenvalues --- 0.12551 0.13113 0.13939 0.15999 0.16000 Eigenvalues --- 0.16001 0.16021 0.16687 0.21995 0.22001 Eigenvalues --- 0.22700 0.26192 0.28027 0.31479 0.35062 Eigenvalues --- 0.35345 0.35427 0.35469 0.36084 0.36370 Eigenvalues --- 0.36649 0.36805 0.36829 0.37088 0.42640 Eigenvalues --- 0.62932 0.78029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.76534790D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10135 -0.27876 0.17741 Iteration 1 RMS(Cart)= 0.00756552 RMS(Int)= 0.00003013 Iteration 2 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05280 -0.00031 -0.00008 -0.00056 -0.00063 2.05217 R2 2.04821 0.00000 -0.00006 0.00005 -0.00001 2.04819 R3 2.91655 0.00019 0.00043 0.00014 0.00058 2.91713 R4 2.85252 0.00016 0.00011 0.00028 0.00039 2.85291 R5 2.05607 -0.00007 -0.00005 -0.00037 -0.00041 2.05566 R6 2.05300 0.00005 0.00013 0.00006 0.00018 2.05319 R7 2.85591 0.00120 0.00076 0.00199 0.00275 2.85867 R8 2.03804 -0.00126 -0.00079 -0.00139 -0.00218 2.03586 R9 2.49124 -0.00253 -0.00072 -0.00161 -0.00233 2.48891 R10 2.02774 -0.00040 -0.00013 -0.00025 -0.00037 2.02737 R11 2.02856 0.00002 -0.00003 -0.00003 -0.00006 2.02850 R12 2.03518 -0.00003 0.00000 -0.00004 -0.00004 2.03513 R13 2.48693 0.00004 0.00003 -0.00001 0.00002 2.48695 R14 2.03070 0.00000 -0.00001 0.00002 0.00002 2.03072 R15 2.02836 0.00001 0.00001 -0.00001 0.00000 2.02836 A1 1.88374 0.00001 -0.00017 -0.00006 -0.00024 1.88350 A2 1.90193 0.00001 0.00040 0.00010 0.00051 1.90244 A3 1.91120 -0.00009 -0.00002 -0.00026 -0.00028 1.91092 A4 1.91303 0.00000 0.00011 0.00009 0.00019 1.91322 A5 1.91821 -0.00008 -0.00017 -0.00020 -0.00037 1.91785 A6 1.93492 0.00015 -0.00014 0.00033 0.00019 1.93511 A7 1.90277 -0.00018 0.00023 0.00022 0.00045 1.90322 A8 1.89727 -0.00006 -0.00010 -0.00145 -0.00155 1.89572 A9 2.00979 0.00008 -0.00011 -0.00057 -0.00068 2.00911 A10 1.85816 -0.00005 -0.00010 -0.00051 -0.00061 1.85755 A11 1.88757 0.00039 0.00062 0.00443 0.00505 1.89262 A12 1.90246 -0.00018 -0.00055 -0.00211 -0.00266 1.89980 A13 1.99528 0.00000 0.00000 0.00035 0.00033 1.99561 A14 2.21170 0.00054 0.00063 -0.00036 0.00023 2.21194 A15 2.07611 -0.00054 -0.00059 0.00015 -0.00047 2.07564 A16 2.14679 -0.00056 -0.00076 -0.00154 -0.00231 2.14448 A17 2.11264 0.00041 0.00064 0.00117 0.00180 2.11444 A18 2.02374 0.00016 0.00011 0.00041 0.00052 2.02426 A19 2.01653 -0.00004 -0.00004 -0.00009 -0.00013 2.01641 A20 2.17742 0.00008 0.00009 0.00010 0.00018 2.17761 A21 2.08917 -0.00003 -0.00004 -0.00008 -0.00012 2.08905 A22 2.12618 -0.00001 -0.00003 0.00004 0.00000 2.12618 A23 2.12661 0.00002 0.00004 0.00005 0.00008 2.12669 A24 2.03037 -0.00001 -0.00001 -0.00004 -0.00006 2.03031 D1 -1.12407 -0.00017 -0.00355 0.00718 0.00363 -1.12044 D2 3.14024 0.00002 -0.00351 0.00846 0.00495 -3.13799 D3 1.00047 0.00025 -0.00264 0.01274 0.01010 1.01057 D4 3.10122 -0.00019 -0.00364 0.00714 0.00351 3.10473 D5 1.08235 0.00000 -0.00359 0.00842 0.00483 1.08718 D6 -1.05742 0.00023 -0.00273 0.01271 0.00998 -1.04744 D7 0.98057 -0.00019 -0.00341 0.00712 0.00372 0.98429 D8 -1.03831 0.00000 -0.00336 0.00840 0.00504 -1.03326 D9 3.10511 0.00023 -0.00250 0.01269 0.01019 3.11530 D10 0.97405 0.00009 -0.00050 0.00250 0.00199 0.97605 D11 -2.17933 -0.00001 0.00051 -0.00391 -0.00340 -2.18273 D12 3.04050 0.00000 -0.00083 0.00214 0.00131 3.04181 D13 -0.11288 -0.00010 0.00019 -0.00427 -0.00408 -0.11696 D14 -1.12508 0.00005 -0.00090 0.00233 0.00143 -1.12365 D15 2.00472 -0.00006 0.00012 -0.00408 -0.00396 2.00076 D16 -3.12443 -0.00030 -0.01207 -0.00187 -0.01395 -3.13838 D17 0.00230 0.00010 -0.00991 0.00911 -0.00080 0.00150 D18 -0.99170 -0.00019 -0.01138 0.00140 -0.00997 -1.00167 D19 2.13503 0.00021 -0.00922 0.01239 0.00317 2.13820 D20 1.02176 -0.00014 -0.01145 0.00207 -0.00939 1.01237 D21 -2.13469 0.00027 -0.00929 0.01305 0.00376 -2.13093 D22 0.00839 -0.00016 0.00039 -0.00961 -0.00922 -0.00083 D23 -3.13816 -0.00002 -0.00190 0.00048 -0.00142 -3.13959 D24 3.13451 0.00027 0.00264 0.00183 0.00447 3.13898 D25 -0.01205 0.00040 0.00035 0.01192 0.01227 0.00022 D26 0.01499 -0.00003 0.00015 -0.00025 -0.00010 0.01490 D27 -3.13289 0.00019 -0.00117 0.00773 0.00656 -3.12633 D28 -3.13885 -0.00014 0.00121 -0.00690 -0.00569 3.13864 D29 -0.00354 0.00008 -0.00011 0.00107 0.00096 -0.00258 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.021325 0.001800 NO RMS Displacement 0.007572 0.001200 NO Predicted change in Energy=-1.853930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007773 1.144667 -0.646751 2 1 0 -0.763663 1.918262 -0.744192 3 1 0 0.120890 0.680052 -1.617486 4 6 0 -0.494716 0.091559 0.371476 5 1 0 -0.584691 0.558684 1.349752 6 1 0 0.267312 -0.677011 0.466838 7 6 0 -1.813655 -0.567239 0.032691 8 1 0 -2.143145 -1.297541 0.752922 9 6 0 -2.563360 -0.331629 -1.024248 10 1 0 -2.297638 0.383027 -1.778992 11 1 0 -3.489499 -0.852858 -1.175413 12 6 0 1.293214 1.765398 -0.198085 13 1 0 1.244974 2.336311 0.713806 14 6 0 2.442447 1.635922 -0.826139 15 1 0 2.530167 1.071957 -1.736654 16 1 0 3.343611 2.087389 -0.457109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085962 0.000000 3 H 1.083857 1.754491 0.000000 4 C 1.543676 2.157288 2.163623 0.000000 5 H 2.159221 2.503015 3.052388 1.087808 0.000000 6 H 2.152734 3.043837 2.491479 1.086499 1.741376 7 C 2.579432 2.807800 2.832187 1.512742 2.124313 8 H 3.533168 3.806009 3.828258 2.189159 2.496109 9 C 2.975395 2.894711 2.929271 2.531091 3.216158 10 H 2.665622 2.404337 2.442045 2.821346 3.571286 11 H 4.048704 3.910913 3.947170 3.500501 4.099612 12 C 1.509695 2.133622 2.137059 2.514525 2.716337 13 H 2.200116 2.516972 3.072732 2.860529 2.629080 14 C 2.505412 3.219561 2.632403 3.527927 3.880529 15 H 2.763026 3.542672 2.443851 3.815142 4.414939 16 H 3.486613 4.120767 3.703107 4.404844 4.586201 6 7 8 9 10 6 H 0.000000 7 C 2.128605 0.000000 8 H 2.505435 1.077329 0.000000 9 C 3.217970 1.317076 2.065890 0.000000 10 H 3.570210 2.102247 3.042822 1.072838 0.000000 11 H 4.103844 2.085556 2.393509 1.073435 1.819960 12 C 2.731293 3.891927 4.700487 4.466905 4.159860 13 H 3.177566 4.271971 4.968477 4.964086 4.751785 14 C 3.428216 4.868872 5.668006 5.382250 4.994605 15 H 3.610371 4.968534 5.801065 5.331191 4.876896 16 H 4.237830 5.821026 6.559453 6.408245 6.039529 11 12 13 14 15 11 H 0.000000 12 C 5.539385 0.000000 13 H 6.012918 1.076946 0.000000 14 C 6.442360 1.316036 2.072659 0.000000 15 H 6.344784 2.092392 3.042213 1.074611 0.000000 16 H 7.473447 2.091626 2.416046 1.073360 1.824836 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 0.403177 -0.356529 -0.284262 2 1 0 0.083576 -0.785761 -1.229211 3 1 0 0.328696 -1.127212 0.474188 4 6 0 -0.531890 0.817608 0.076278 5 1 0 -0.421982 1.601103 -0.670303 6 1 0 -0.204492 1.244498 1.020236 7 6 0 -1.998110 0.461101 0.183468 8 1 0 -2.639578 1.290054 0.432456 9 6 0 -2.534853 -0.728121 0.003614 10 1 0 -1.956502 -1.595943 -0.248130 11 1 0 -3.593006 -0.880177 0.100853 12 6 0 1.833633 0.111587 -0.401918 13 1 0 2.029355 0.810513 -1.197537 14 6 0 2.812542 -0.258929 0.395833 15 1 0 2.655105 -0.951974 1.201867 16 1 0 3.811833 0.114591 0.277504 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5329921 1.5431484 1.4528540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3847822666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001622 0.000168 0.000087 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690967732 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000008513 0.000066627 -0.000039435 2 1 0.000039756 -0.000024677 0.000009219 3 1 0.000023052 -0.000002179 0.000020546 4 6 0.000142156 0.000092672 0.000096423 5 1 0.000046915 -0.000024500 -0.000023782 6 1 0.000011001 -0.000048023 -0.000019822 7 6 -0.000675158 0.000216919 -0.000470250 8 1 0.000127996 0.000145955 -0.000393457 9 6 0.000127319 -0.000169745 0.000743872 10 1 0.000089807 -0.000206297 0.000122239 11 1 0.000034571 -0.000043802 -0.000085215 12 6 0.000030937 -0.000057418 0.000078922 13 1 -0.000015183 0.000079191 -0.000049958 14 6 0.000054990 -0.000185896 0.000110983 15 1 -0.000022447 0.000092266 -0.000055567 16 1 -0.000007199 0.000068905 -0.000044720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743872 RMS 0.000189994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845036 RMS 0.000145281 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.36D-05 DEPred=-1.85D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 2.0028D+00 1.0713D-01 Trust test= 1.28D+00 RLast= 3.57D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00295 0.00647 0.01782 0.02153 Eigenvalues --- 0.03133 0.03203 0.03485 0.03640 0.04106 Eigenvalues --- 0.04277 0.05436 0.05569 0.09092 0.09876 Eigenvalues --- 0.12563 0.13117 0.13937 0.15982 0.16000 Eigenvalues --- 0.16000 0.16002 0.16337 0.21998 0.22042 Eigenvalues --- 0.22524 0.26489 0.28111 0.31464 0.34900 Eigenvalues --- 0.35257 0.35376 0.35439 0.35948 0.36371 Eigenvalues --- 0.36648 0.36748 0.36806 0.36927 0.39197 Eigenvalues --- 0.62931 0.66391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.53772807D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03754 0.13498 -0.36799 0.19547 Iteration 1 RMS(Cart)= 0.00256112 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 -0.00005 -0.00007 -0.00010 -0.00018 2.05200 R2 2.04819 -0.00001 -0.00006 0.00002 -0.00004 2.04815 R3 2.91713 0.00004 0.00043 -0.00029 0.00014 2.91727 R4 2.85291 0.00005 0.00012 0.00005 0.00018 2.85308 R5 2.05566 -0.00004 -0.00006 -0.00016 -0.00022 2.05543 R6 2.05319 0.00004 0.00024 -0.00016 0.00008 2.05326 R7 2.85867 0.00030 0.00087 0.00013 0.00099 2.85966 R8 2.03586 -0.00040 -0.00099 0.00002 -0.00097 2.03489 R9 2.48891 -0.00085 -0.00090 -0.00028 -0.00118 2.48773 R10 2.02737 -0.00020 -0.00021 -0.00016 -0.00037 2.02700 R11 2.02850 0.00000 -0.00002 -0.00003 -0.00004 2.02845 R12 2.03513 0.00000 -0.00001 0.00002 0.00001 2.03514 R13 2.48695 0.00002 0.00004 -0.00003 0.00001 2.48696 R14 2.03072 0.00000 -0.00001 0.00001 0.00000 2.03072 R15 2.02836 0.00001 0.00001 0.00000 0.00001 2.02837 A1 1.88350 0.00001 -0.00020 0.00035 0.00015 1.88365 A2 1.90244 0.00001 0.00030 -0.00002 0.00028 1.90272 A3 1.91092 -0.00002 0.00018 -0.00036 -0.00018 1.91073 A4 1.91322 -0.00001 0.00033 -0.00058 -0.00025 1.91298 A5 1.91785 0.00000 -0.00041 0.00049 0.00008 1.91793 A6 1.93511 0.00000 -0.00019 0.00012 -0.00007 1.93503 A7 1.90322 -0.00006 0.00029 -0.00032 -0.00003 1.90319 A8 1.89572 -0.00006 -0.00014 -0.00020 -0.00035 1.89537 A9 2.00911 0.00021 -0.00001 0.00051 0.00050 2.00961 A10 1.85755 0.00002 -0.00027 0.00026 -0.00001 1.85755 A11 1.89262 -0.00004 0.00083 -0.00023 0.00060 1.89322 A12 1.89980 -0.00009 -0.00072 -0.00003 -0.00075 1.89905 A13 1.99561 -0.00009 0.00002 -0.00025 -0.00025 1.99536 A14 2.21194 0.00036 0.00074 0.00030 0.00101 2.21295 A15 2.07564 -0.00027 -0.00069 -0.00005 -0.00076 2.07488 A16 2.14448 -0.00015 -0.00095 0.00006 -0.00089 2.14360 A17 2.11444 0.00012 0.00075 0.00003 0.00078 2.11522 A18 2.02426 0.00003 0.00019 -0.00009 0.00011 2.02437 A19 2.01641 0.00001 -0.00004 0.00010 0.00006 2.01646 A20 2.17761 0.00000 0.00011 -0.00014 -0.00003 2.17758 A21 2.08905 0.00000 -0.00006 0.00006 0.00000 2.08905 A22 2.12618 0.00000 -0.00003 0.00002 -0.00001 2.12617 A23 2.12669 0.00001 0.00005 -0.00002 0.00003 2.12672 A24 2.03031 0.00000 -0.00002 0.00000 -0.00002 2.03029 D1 -1.12044 -0.00003 -0.00630 0.00391 -0.00239 -1.12284 D2 -3.13799 0.00001 -0.00606 0.00387 -0.00218 -3.14018 D3 1.01057 0.00002 -0.00500 0.00372 -0.00128 1.00929 D4 3.10473 -0.00004 -0.00642 0.00383 -0.00259 3.10214 D5 1.08718 -0.00001 -0.00618 0.00379 -0.00238 1.08480 D6 -1.04744 0.00000 -0.00512 0.00364 -0.00148 -1.04893 D7 0.98429 -0.00004 -0.00600 0.00352 -0.00248 0.98180 D8 -1.03326 0.00000 -0.00576 0.00349 -0.00227 -1.03553 D9 3.11530 0.00001 -0.00470 0.00333 -0.00137 3.11393 D10 0.97605 -0.00003 -0.00060 -0.00166 -0.00226 0.97379 D11 -2.18273 0.00002 0.00058 -0.00086 -0.00028 -2.18301 D12 3.04181 -0.00003 -0.00099 -0.00115 -0.00214 3.03967 D13 -0.11696 0.00002 0.00019 -0.00036 -0.00017 -0.11713 D14 -1.12365 -0.00004 -0.00097 -0.00148 -0.00245 -1.12610 D15 2.00076 0.00001 0.00021 -0.00068 -0.00047 2.00029 D16 -3.13838 -0.00006 -0.00689 0.00042 -0.00647 3.13834 D17 0.00150 0.00004 -0.00321 0.00079 -0.00241 -0.00092 D18 -1.00167 -0.00002 -0.00588 0.00019 -0.00570 -1.00738 D19 2.13820 0.00007 -0.00221 0.00056 -0.00165 2.13656 D20 1.01237 -0.00006 -0.00614 0.00036 -0.00579 1.00659 D21 -2.13093 0.00003 -0.00246 0.00073 -0.00173 -2.13267 D22 -0.00083 0.00006 -0.00050 0.00016 -0.00034 -0.00118 D23 -3.13959 -0.00013 -0.00296 -0.00071 -0.00366 3.13993 D24 3.13898 0.00016 0.00334 0.00054 0.00388 -3.14033 D25 0.00022 -0.00003 0.00088 -0.00032 0.00056 0.00078 D26 0.01490 0.00007 0.00018 0.00107 0.00125 0.01615 D27 -3.12633 -0.00010 -0.00135 -0.00127 -0.00262 -3.12895 D28 3.13864 0.00012 0.00141 0.00190 0.00331 -3.14124 D29 -0.00258 -0.00004 -0.00012 -0.00045 -0.00057 -0.00315 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007725 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-3.102289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006897 1.144225 -0.647739 2 1 0 -0.762504 1.917764 -0.746780 3 1 0 0.122937 0.678587 -1.617801 4 6 0 -0.494855 0.091832 0.370855 5 1 0 -0.583542 0.559102 1.349048 6 1 0 0.266409 -0.677614 0.465716 7 6 0 -1.814653 -0.566727 0.032604 8 1 0 -2.140928 -1.300542 0.749956 9 6 0 -2.566191 -0.330594 -1.022136 10 1 0 -2.301726 0.385245 -1.775925 11 1 0 -3.490813 -0.854138 -1.174413 12 6 0 1.293585 1.765475 -0.198013 13 1 0 1.243785 2.339064 0.712117 14 6 0 2.443652 1.635188 -0.824381 15 1 0 2.532321 1.071076 -1.734714 16 1 0 3.343898 2.089006 -0.455979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.083834 1.754492 0.000000 4 C 1.543751 2.157492 2.163493 0.000000 5 H 2.159177 2.504093 3.052144 1.087689 0.000000 6 H 2.152574 3.043812 2.490162 1.086539 1.741309 7 C 2.580350 2.808408 2.833531 1.513268 2.125124 8 H 3.533344 3.807592 3.827310 2.189058 2.498527 9 C 2.977457 2.895552 2.933372 2.531659 3.216359 10 H 2.667413 2.403530 2.447456 2.821266 3.570412 11 H 4.050742 3.912797 3.950320 3.501211 4.100894 12 C 1.509787 2.133504 2.137180 2.514600 2.715205 13 H 2.200239 2.516162 3.072784 2.861709 2.629271 14 C 2.505482 3.219519 2.632550 3.527798 3.878873 15 H 2.763059 3.542423 2.443941 3.815250 4.413650 16 H 3.486719 4.120246 3.703202 4.405495 4.585140 6 7 8 9 10 6 H 0.000000 7 C 2.128544 0.000000 8 H 2.502818 1.076816 0.000000 9 C 3.218345 1.316451 2.064451 0.000000 10 H 3.570706 2.101016 3.041021 1.072644 0.000000 11 H 4.103401 2.085427 2.392627 1.073412 1.819839 12 C 2.732089 3.892749 4.700530 4.468842 4.161863 13 H 3.180617 4.273102 4.970356 4.964939 4.751674 14 C 3.428380 4.869909 5.667046 5.385344 4.998640 15 H 3.610286 4.970110 5.799776 5.335472 4.882629 16 H 4.239652 5.822567 6.559468 6.411252 6.043023 11 12 13 14 15 11 H 0.000000 12 C 5.541317 0.000000 13 H 6.014312 1.076950 0.000000 14 C 6.444931 1.316042 2.072667 0.000000 15 H 6.348112 2.092392 3.042220 1.074612 0.000000 16 H 7.476063 2.091651 2.416082 1.073366 1.824830 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 0.403735 -0.358017 -0.282412 2 1 0 0.084017 -0.790482 -1.225740 3 1 0 0.329890 -1.126089 0.478712 4 6 0 -0.531565 0.816998 0.074968 5 1 0 -0.420510 1.599102 -0.672727 6 1 0 -0.204856 1.245305 1.018568 7 6 0 -1.998496 0.461304 0.182567 8 1 0 -2.638380 1.289651 0.435394 9 6 0 -2.536985 -0.726521 0.003275 10 1 0 -1.959497 -1.594585 -0.248791 11 1 0 -3.594814 -0.878329 0.104097 12 6 0 1.834012 0.110345 -0.402415 13 1 0 2.029499 0.805010 -1.201819 14 6 0 2.813427 -0.256857 0.396256 15 1 0 2.656869 -0.947924 1.204159 16 1 0 3.813023 0.114828 0.274712 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5494145 1.5418918 1.4520300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3674918031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000962 -0.000010 0.000069 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970277 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000000991 -0.000034714 0.000027282 2 1 -0.000004978 0.000016912 0.000007009 3 1 0.000011259 0.000007193 -0.000008405 4 6 -0.000032249 0.000004712 -0.000040317 5 1 -0.000021978 -0.000017405 0.000042201 6 1 -0.000010337 -0.000019343 -0.000005623 7 6 0.000086830 0.000038253 -0.000039780 8 1 0.000000802 0.000016210 0.000025085 9 6 -0.000013611 -0.000026108 0.000009371 10 1 0.000003595 -0.000011498 -0.000002766 11 1 -0.000012094 0.000010990 0.000004292 12 6 -0.000014465 0.000024940 -0.000012263 13 1 -0.000002105 -0.000012508 -0.000000282 14 6 -0.000004764 0.000045967 -0.000038487 15 1 0.000004055 -0.000020750 0.000017708 16 1 0.000009048 -0.000022851 0.000014976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086830 RMS 0.000023956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068415 RMS 0.000018431 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.54D-06 DEPred=-3.10D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.0028D+00 4.5700D-02 Trust test= 8.20D-01 RLast= 1.52D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00294 0.00640 0.01812 0.02327 Eigenvalues --- 0.03170 0.03202 0.03403 0.03784 0.04235 Eigenvalues --- 0.04399 0.05435 0.05564 0.09089 0.09901 Eigenvalues --- 0.12545 0.13102 0.13996 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16315 0.21983 0.22055 Eigenvalues --- 0.22266 0.26371 0.28065 0.31458 0.34990 Eigenvalues --- 0.35308 0.35419 0.35472 0.35923 0.36369 Eigenvalues --- 0.36649 0.36705 0.36806 0.36906 0.39262 Eigenvalues --- 0.62924 0.65677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.59035890D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21923 0.03204 -0.07498 0.02135 Iteration 1 RMS(Cart)= 0.00195903 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 0.00001 0.00004 0.00001 0.00004 2.05204 R2 2.04815 0.00001 0.00001 0.00001 0.00002 2.04817 R3 2.91727 0.00000 -0.00001 -0.00003 -0.00004 2.91722 R4 2.85308 -0.00001 -0.00002 0.00001 -0.00001 2.85307 R5 2.05543 0.00003 0.00003 0.00002 0.00005 2.05549 R6 2.05326 0.00001 0.00007 -0.00001 0.00006 2.05332 R7 2.85966 -0.00007 -0.00010 -0.00013 -0.00023 2.85944 R8 2.03489 0.00001 0.00003 -0.00004 -0.00001 2.03488 R9 2.48773 0.00000 0.00008 -0.00012 -0.00003 2.48770 R10 2.02700 0.00000 0.00001 -0.00003 -0.00002 2.02698 R11 2.02845 0.00000 0.00002 -0.00001 0.00001 2.02846 R12 2.03514 -0.00001 0.00000 -0.00001 -0.00002 2.03513 R13 2.48696 0.00001 0.00000 0.00001 0.00001 2.48697 R14 2.03072 0.00000 0.00000 -0.00001 -0.00001 2.03071 R15 2.02837 0.00000 0.00000 0.00001 0.00001 2.02837 A1 1.88365 0.00000 -0.00006 0.00009 0.00003 1.88368 A2 1.90272 0.00000 -0.00011 0.00005 -0.00006 1.90266 A3 1.91073 -0.00001 0.00018 -0.00017 0.00000 1.91074 A4 1.91298 0.00001 0.00021 -0.00007 0.00014 1.91312 A5 1.91793 -0.00001 -0.00019 0.00004 -0.00015 1.91778 A6 1.93503 0.00001 -0.00003 0.00006 0.00003 1.93506 A7 1.90319 0.00001 0.00006 0.00011 0.00017 1.90336 A8 1.89537 0.00001 0.00004 0.00009 0.00013 1.89550 A9 2.00961 0.00003 -0.00003 0.00016 0.00013 2.00974 A10 1.85755 0.00000 -0.00012 0.00008 -0.00004 1.85751 A11 1.89322 -0.00003 0.00004 -0.00028 -0.00024 1.89298 A12 1.89905 -0.00002 0.00001 -0.00018 -0.00017 1.89888 A13 1.99536 -0.00005 0.00006 -0.00027 -0.00022 1.99514 A14 2.21295 0.00007 -0.00009 0.00037 0.00027 2.21322 A15 2.07488 -0.00002 0.00005 -0.00010 -0.00005 2.07482 A16 2.14360 0.00000 0.00001 -0.00006 -0.00004 2.14355 A17 2.11522 0.00000 -0.00005 0.00009 0.00004 2.11525 A18 2.02437 0.00000 0.00004 -0.00003 0.00000 2.02438 A19 2.01646 0.00000 -0.00002 -0.00001 -0.00003 2.01644 A20 2.17758 0.00000 0.00003 -0.00003 0.00000 2.17758 A21 2.08905 0.00000 -0.00001 0.00003 0.00002 2.08906 A22 2.12617 0.00000 0.00000 -0.00001 -0.00001 2.12616 A23 2.12672 0.00000 0.00000 0.00001 0.00002 2.12673 A24 2.03029 0.00000 0.00000 0.00000 0.00000 2.03029 D1 -1.12284 0.00001 -0.00159 0.00056 -0.00104 -1.12387 D2 -3.14018 0.00000 -0.00150 0.00035 -0.00116 -3.14133 D3 1.00929 0.00000 -0.00153 0.00040 -0.00113 1.00816 D4 3.10214 0.00000 -0.00158 0.00046 -0.00113 3.10101 D5 1.08480 -0.00001 -0.00149 0.00024 -0.00125 1.08355 D6 -1.04893 -0.00001 -0.00151 0.00029 -0.00122 -1.05015 D7 0.98180 0.00001 -0.00146 0.00041 -0.00105 0.98075 D8 -1.03553 -0.00001 -0.00137 0.00020 -0.00117 -1.03670 D9 3.11393 0.00000 -0.00140 0.00025 -0.00114 3.11278 D10 0.97379 0.00001 0.00035 -0.00063 -0.00029 0.97350 D11 -2.18301 -0.00001 0.00014 -0.00088 -0.00074 -2.18375 D12 3.03967 0.00000 0.00027 -0.00060 -0.00033 3.03934 D13 -0.11713 -0.00001 0.00006 -0.00085 -0.00079 -0.11792 D14 -1.12610 0.00000 0.00038 -0.00062 -0.00024 -1.12633 D15 2.00029 -0.00001 0.00018 -0.00087 -0.00069 1.99960 D16 3.13834 0.00002 0.00425 0.00056 0.00481 -3.14004 D17 -0.00092 0.00001 0.00454 0.00008 0.00462 0.00371 D18 -1.00738 0.00003 0.00433 0.00061 0.00493 -1.00244 D19 2.13656 0.00002 0.00462 0.00013 0.00475 2.14131 D20 1.00659 0.00000 0.00421 0.00046 0.00467 1.01126 D21 -2.13267 -0.00001 0.00450 -0.00001 0.00449 -2.12818 D22 -0.00118 0.00002 -0.00048 0.00070 0.00022 -0.00096 D23 3.13993 0.00002 -0.00009 0.00034 0.00025 3.14019 D24 -3.14033 0.00000 -0.00018 0.00020 0.00002 -3.14031 D25 0.00078 0.00001 0.00022 -0.00016 0.00006 0.00084 D26 0.01615 -0.00002 -0.00022 -0.00006 -0.00028 0.01587 D27 -3.12895 0.00003 0.00031 0.00047 0.00078 -3.12817 D28 -3.14124 -0.00003 -0.00043 -0.00033 -0.00076 3.14119 D29 -0.00315 0.00002 0.00010 0.00021 0.00031 -0.00284 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007105 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-2.974472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007133 1.144853 -0.647464 2 1 0 -0.762894 1.918419 -0.745356 3 1 0 0.122407 0.680278 -1.618085 4 6 0 -0.494523 0.091450 0.370322 5 1 0 -0.581827 0.557356 1.349322 6 1 0 0.266270 -0.678737 0.463290 7 6 0 -1.815068 -0.565828 0.033031 8 1 0 -2.142919 -1.296945 0.752408 9 6 0 -2.565739 -0.331630 -1.022734 10 1 0 -2.299712 0.381485 -1.778539 11 1 0 -3.491196 -0.854043 -1.173854 12 6 0 1.293502 1.765796 -0.197781 13 1 0 1.244015 2.338691 0.712794 14 6 0 2.443435 1.635606 -0.824428 15 1 0 2.531901 1.071597 -1.734839 16 1 0 3.343957 2.088602 -0.455674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085892 0.000000 3 H 1.083843 1.754539 0.000000 4 C 1.543728 2.157447 2.163582 0.000000 5 H 2.159301 2.504587 3.052304 1.087718 0.000000 6 H 2.152673 3.043882 2.489928 1.086570 1.741334 7 C 2.580336 2.807925 2.834216 1.513149 2.124864 8 H 3.533214 3.806092 3.828884 2.188799 2.496347 9 C 2.977800 2.896534 2.933349 2.531707 3.217585 10 H 2.667954 2.406542 2.445749 2.821424 3.572895 11 H 4.051094 3.913284 3.950900 3.501212 4.101572 12 C 1.509781 2.133517 2.137072 2.514599 2.714906 13 H 2.200209 2.516051 3.072675 2.861799 2.629072 14 C 2.505482 3.219749 2.632435 3.527527 3.878147 15 H 2.763049 3.542860 2.443853 3.814660 4.412685 16 H 3.486724 4.120570 3.703100 4.405089 4.584158 6 7 8 9 10 6 H 0.000000 7 C 2.128341 0.000000 8 H 2.503989 1.076811 0.000000 9 C 3.216990 1.316433 2.064398 0.000000 10 H 3.568491 2.100968 3.040954 1.072634 0.000000 11 H 4.102380 2.085436 2.392592 1.073417 1.819837 12 C 2.732757 3.892679 4.700237 4.469171 4.162488 13 H 3.181683 4.272738 4.968977 4.965571 4.753461 14 C 3.428476 4.869949 5.667532 5.385274 4.998060 15 H 3.609504 4.970177 5.800890 5.334985 4.880845 16 H 4.239671 5.822402 6.559512 6.411207 6.042782 11 12 13 14 15 11 H 0.000000 12 C 5.541625 0.000000 13 H 6.014583 1.076942 0.000000 14 C 6.445177 1.316048 2.072677 0.000000 15 H 6.348266 2.092389 3.042217 1.074608 0.000000 16 H 7.476246 2.091668 2.416116 1.073370 1.824828 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 0.403806 -0.357625 -0.283382 2 1 0 0.084043 -0.788039 -1.227658 3 1 0 0.330094 -1.127365 0.476081 4 6 0 -0.531455 0.816635 0.076474 5 1 0 -0.419706 1.600890 -0.668903 6 1 0 -0.205565 1.242281 1.021597 7 6 0 -1.998508 0.461282 0.181816 8 1 0 -2.638636 1.290287 0.431834 9 6 0 -2.537077 -0.726641 0.003550 10 1 0 -1.959371 -1.595348 -0.245742 11 1 0 -3.595176 -0.877893 0.102404 12 6 0 1.834102 0.110913 -0.402386 13 1 0 2.029647 0.807077 -1.200459 14 6 0 2.813348 -0.257454 0.395966 15 1 0 2.656551 -0.949502 1.202977 16 1 0 3.812827 0.114949 0.275632 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5496457 1.5418909 1.4519949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3677347291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000491 0.000013 0.000006 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000002271 -0.000005747 0.000004248 2 1 -0.000005226 -0.000004013 0.000002697 3 1 -0.000002184 0.000003940 -0.000002033 4 6 -0.000000259 -0.000002885 -0.000007626 5 1 -0.000003065 -0.000002547 0.000005294 6 1 0.000003986 0.000005841 0.000001046 7 6 0.000017827 0.000011737 -0.000008704 8 1 -0.000003303 -0.000006285 0.000016504 9 6 -0.000012318 -0.000006841 -0.000006520 10 1 0.000000480 0.000007395 -0.000006600 11 1 0.000000244 0.000001827 0.000000472 12 6 0.000007383 -0.000002927 0.000002422 13 1 -0.000002833 0.000005919 -0.000005400 14 6 0.000004236 -0.000015252 0.000011102 15 1 -0.000001878 0.000005278 -0.000003619 16 1 -0.000000819 0.000004560 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017827 RMS 0.000006586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017178 RMS 0.000004569 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.75D-07 DEPred=-2.97D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.22D-02 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00286 0.00620 0.01831 0.02299 Eigenvalues --- 0.03185 0.03201 0.03544 0.03788 0.04250 Eigenvalues --- 0.04713 0.05443 0.05562 0.09144 0.09965 Eigenvalues --- 0.12540 0.13140 0.13931 0.15943 0.15999 Eigenvalues --- 0.16001 0.16001 0.16347 0.21909 0.22040 Eigenvalues --- 0.22114 0.26176 0.28285 0.31465 0.34994 Eigenvalues --- 0.35313 0.35403 0.35461 0.35960 0.36369 Eigenvalues --- 0.36649 0.36767 0.36806 0.36998 0.39642 Eigenvalues --- 0.62931 0.66676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.74048604D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98080 0.01461 -0.00141 0.00960 -0.00361 Iteration 1 RMS(Cart)= 0.00027150 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05204 0.00000 0.00001 0.00000 0.00000 2.05204 R2 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R3 2.91722 -0.00001 -0.00001 -0.00003 -0.00004 2.91718 R4 2.85307 0.00000 0.00000 0.00002 0.00001 2.85309 R5 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R6 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R7 2.85944 0.00000 -0.00002 0.00000 -0.00002 2.85942 R8 2.03488 0.00002 0.00002 0.00002 0.00004 2.03491 R9 2.48770 0.00002 0.00002 0.00000 0.00002 2.48772 R10 2.02698 0.00001 0.00000 0.00002 0.00002 2.02701 R11 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R12 2.03513 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48697 0.00000 0.00000 0.00000 0.00000 2.48697 R14 2.03071 0.00000 0.00000 0.00000 0.00000 2.03071 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02838 A1 1.88368 0.00000 0.00000 -0.00002 -0.00002 1.88366 A2 1.90266 0.00000 -0.00001 -0.00003 -0.00004 1.90262 A3 1.91074 0.00001 0.00002 0.00004 0.00005 1.91079 A4 1.91312 0.00000 0.00001 0.00000 0.00001 1.91313 A5 1.91778 0.00000 -0.00001 -0.00001 -0.00001 1.91776 A6 1.93506 0.00000 0.00000 0.00001 0.00000 1.93506 A7 1.90336 0.00001 0.00000 0.00004 0.00003 1.90339 A8 1.89550 0.00000 0.00001 -0.00003 -0.00002 1.89548 A9 2.00974 0.00000 0.00001 -0.00001 -0.00001 2.00973 A10 1.85751 0.00000 0.00000 -0.00002 -0.00003 1.85749 A11 1.89298 0.00000 -0.00003 0.00000 -0.00003 1.89294 A12 1.89888 0.00001 0.00002 0.00003 0.00005 1.89893 A13 1.99514 -0.00001 0.00000 -0.00006 -0.00006 1.99508 A14 2.21322 0.00001 -0.00001 0.00006 0.00005 2.21327 A15 2.07482 0.00000 0.00001 0.00000 0.00001 2.07483 A16 2.14355 0.00000 0.00002 -0.00002 0.00000 2.14356 A17 2.11525 0.00000 -0.00002 0.00002 0.00000 2.11526 A18 2.02438 0.00000 0.00000 0.00000 0.00000 2.02437 A19 2.01644 0.00000 0.00000 -0.00001 -0.00001 2.01643 A20 2.17758 0.00000 0.00000 0.00000 0.00000 2.17758 A21 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A22 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12616 A23 2.12673 0.00000 0.00000 0.00001 0.00001 2.12674 A24 2.03029 0.00000 0.00000 0.00000 0.00000 2.03029 D1 -1.12387 0.00000 -0.00014 0.00024 0.00010 -1.12377 D2 -3.14133 0.00000 -0.00014 0.00026 0.00012 -3.14121 D3 1.00816 0.00000 -0.00018 0.00026 0.00008 1.00823 D4 3.10101 0.00000 -0.00014 0.00027 0.00013 3.10114 D5 1.08355 0.00000 -0.00014 0.00029 0.00016 1.08371 D6 -1.05015 0.00000 -0.00018 0.00029 0.00011 -1.05004 D7 0.98075 0.00000 -0.00013 0.00027 0.00014 0.98089 D8 -1.03670 0.00000 -0.00013 0.00029 0.00016 -1.03654 D9 3.11278 0.00000 -0.00017 0.00029 0.00012 3.11290 D10 0.97350 -0.00001 0.00000 -0.00051 -0.00051 0.97299 D11 -2.18375 0.00000 0.00004 -0.00047 -0.00042 -2.18418 D12 3.03934 0.00000 0.00000 -0.00051 -0.00051 3.03883 D13 -0.11792 0.00000 0.00005 -0.00047 -0.00042 -0.11834 D14 -1.12633 0.00000 0.00001 -0.00050 -0.00050 -1.12683 D15 1.99960 0.00000 0.00005 -0.00046 -0.00041 1.99919 D16 -3.14004 0.00000 0.00043 0.00010 0.00053 -3.13951 D17 0.00371 0.00000 0.00039 0.00006 0.00045 0.00416 D18 -1.00244 0.00000 0.00041 0.00014 0.00055 -1.00190 D19 2.14131 0.00000 0.00036 0.00010 0.00046 2.14177 D20 1.01126 0.00000 0.00040 0.00012 0.00052 1.01178 D21 -2.12818 0.00000 0.00035 0.00009 0.00044 -2.12774 D22 -0.00096 0.00000 0.00002 -0.00002 0.00000 -0.00096 D23 3.14019 0.00000 -0.00003 0.00012 0.00010 3.14028 D24 -3.14031 0.00000 -0.00003 -0.00006 -0.00009 -3.14039 D25 0.00084 0.00000 -0.00008 0.00009 0.00001 0.00085 D26 0.01587 0.00000 0.00000 0.00010 0.00010 0.01597 D27 -3.12817 -0.00001 -0.00006 -0.00010 -0.00016 -3.12833 D28 3.14119 0.00001 0.00005 0.00014 0.00019 3.14138 D29 -0.00284 0.00000 -0.00001 -0.00006 -0.00007 -0.00292 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.042342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5437 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0726 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0146 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4772 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6136 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.8805 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.8709 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0542 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6044 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.1494 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.4276 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.4597 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.7978 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.3131 -DE/DX = 0.0 ! ! A14 A(4,7,9) 126.8083 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8785 -DE/DX = 0.0 ! ! A16 A(7,9,10) 122.8166 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1952 -DE/DX = 0.0 ! ! A18 A(10,9,11) 115.9882 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5333 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.7661 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6946 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8202 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8528 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3269 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.3932 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.985 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.763 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.6748 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.0829 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -60.169 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 56.1931 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -59.3988 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 178.3493 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 55.7774 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -125.1198 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 174.1412 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -6.7561 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.534 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 114.5687 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -179.9111 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 0.2125 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.4357 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 122.6878 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 57.941 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -121.9355 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -0.0549 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.9194 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9264 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.0479 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 0.909 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.2309 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.977 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007133 1.144853 -0.647464 2 1 0 -0.762894 1.918419 -0.745356 3 1 0 0.122407 0.680278 -1.618085 4 6 0 -0.494523 0.091450 0.370322 5 1 0 -0.581827 0.557356 1.349322 6 1 0 0.266270 -0.678737 0.463290 7 6 0 -1.815068 -0.565828 0.033031 8 1 0 -2.142919 -1.296945 0.752408 9 6 0 -2.565739 -0.331630 -1.022734 10 1 0 -2.299712 0.381485 -1.778539 11 1 0 -3.491196 -0.854043 -1.173854 12 6 0 1.293502 1.765796 -0.197781 13 1 0 1.244015 2.338691 0.712794 14 6 0 2.443435 1.635606 -0.824428 15 1 0 2.531901 1.071597 -1.734839 16 1 0 3.343957 2.088602 -0.455674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085892 0.000000 3 H 1.083843 1.754539 0.000000 4 C 1.543728 2.157447 2.163582 0.000000 5 H 2.159301 2.504587 3.052304 1.087718 0.000000 6 H 2.152673 3.043882 2.489928 1.086570 1.741334 7 C 2.580336 2.807925 2.834216 1.513149 2.124864 8 H 3.533214 3.806092 3.828884 2.188799 2.496347 9 C 2.977800 2.896534 2.933349 2.531707 3.217585 10 H 2.667954 2.406542 2.445749 2.821424 3.572895 11 H 4.051094 3.913284 3.950900 3.501212 4.101572 12 C 1.509781 2.133517 2.137072 2.514599 2.714906 13 H 2.200209 2.516051 3.072675 2.861799 2.629072 14 C 2.505482 3.219749 2.632435 3.527527 3.878147 15 H 2.763049 3.542860 2.443853 3.814660 4.412685 16 H 3.486724 4.120570 3.703100 4.405089 4.584158 6 7 8 9 10 6 H 0.000000 7 C 2.128341 0.000000 8 H 2.503989 1.076811 0.000000 9 C 3.216990 1.316433 2.064398 0.000000 10 H 3.568491 2.100968 3.040954 1.072634 0.000000 11 H 4.102380 2.085436 2.392592 1.073417 1.819837 12 C 2.732757 3.892679 4.700237 4.469171 4.162488 13 H 3.181683 4.272738 4.968977 4.965571 4.753461 14 C 3.428476 4.869949 5.667532 5.385274 4.998060 15 H 3.609504 4.970177 5.800890 5.334985 4.880845 16 H 4.239671 5.822402 6.559512 6.411207 6.042782 11 12 13 14 15 11 H 0.000000 12 C 5.541625 0.000000 13 H 6.014583 1.076942 0.000000 14 C 6.445177 1.316048 2.072677 0.000000 15 H 6.348266 2.092389 3.042217 1.074608 0.000000 16 H 7.476246 2.091668 2.416116 1.073370 1.824828 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 0.403806 -0.357625 -0.283382 2 1 0 0.084043 -0.788039 -1.227658 3 1 0 0.330094 -1.127365 0.476081 4 6 0 -0.531455 0.816635 0.076474 5 1 0 -0.419706 1.600890 -0.668903 6 1 0 -0.205565 1.242281 1.021597 7 6 0 -1.998508 0.461282 0.181816 8 1 0 -2.638636 1.290287 0.431834 9 6 0 -2.537077 -0.726641 0.003550 10 1 0 -1.959371 -1.595348 -0.245742 11 1 0 -3.595176 -0.877893 0.102404 12 6 0 1.834102 0.110913 -0.402386 13 1 0 2.029647 0.807077 -1.200459 14 6 0 2.813348 -0.257454 0.395966 15 1 0 2.656551 -0.949502 1.202977 16 1 0 3.812827 0.114949 0.275632 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5496457 1.5418909 1.4519949 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65813 -0.64113 -0.60020 Alpha occ. eigenvalues -- -0.59727 -0.56296 -0.50647 -0.50332 -0.48488 Alpha occ. eigenvalues -- -0.46505 -0.36353 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33332 0.34888 0.37021 0.37758 Alpha virt. eigenvalues -- 0.38552 0.40316 0.42083 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60228 0.61152 0.87164 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96660 0.97533 0.99314 1.03586 1.07129 Alpha virt. eigenvalues -- 1.07808 1.09914 1.11738 1.12618 1.13440 Alpha virt. eigenvalues -- 1.17592 1.20394 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39253 1.39779 1.40977 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49760 1.62178 1.63096 1.67518 Alpha virt. eigenvalues -- 1.73422 1.76177 1.99741 2.08573 2.22865 Alpha virt. eigenvalues -- 2.62218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442568 0.385754 0.391869 0.243087 -0.044987 -0.043913 2 H 0.385754 0.505929 -0.024284 -0.049083 -0.001964 0.003377 3 H 0.391869 -0.024284 0.492988 -0.042660 0.003087 -0.002019 4 C 0.243087 -0.049083 -0.042660 5.454836 0.384059 0.381413 5 H -0.044987 -0.001964 0.003087 0.384059 0.515703 -0.027954 6 H -0.043913 0.003377 -0.002019 0.381413 -0.027954 0.503677 7 C -0.065697 0.000399 -0.000165 0.270232 -0.048986 -0.046850 8 H 0.002251 -0.000012 -0.000008 -0.041548 -0.000779 -0.000704 9 C -0.005001 0.000793 0.000925 -0.070863 0.001087 0.000891 10 H 0.000924 0.000507 0.000385 -0.002891 0.000055 0.000057 11 H 0.000052 -0.000017 -0.000016 0.002538 -0.000052 -0.000050 12 C 0.281969 -0.046813 -0.048443 -0.087214 -0.000283 0.000279 13 H -0.040226 -0.000624 0.002180 -0.000217 0.001525 0.000202 14 C -0.080868 0.001039 0.001751 0.000869 0.000220 0.000932 15 H -0.001941 0.000060 0.002215 0.000070 0.000004 0.000069 16 H 0.002644 -0.000061 0.000056 -0.000070 0.000000 -0.000011 7 8 9 10 11 12 1 C -0.065697 0.002251 -0.005001 0.000924 0.000052 0.281969 2 H 0.000399 -0.000012 0.000793 0.000507 -0.000017 -0.046813 3 H -0.000165 -0.000008 0.000925 0.000385 -0.000016 -0.048443 4 C 0.270232 -0.041548 -0.070863 -0.002891 0.002538 -0.087214 5 H -0.048986 -0.000779 0.001087 0.000055 -0.000052 -0.000283 6 H -0.046850 -0.000704 0.000891 0.000057 -0.000050 0.000279 7 C 5.243202 0.403696 0.546093 -0.051097 -0.051178 0.003909 8 H 0.403696 0.461647 -0.044311 0.002226 -0.002687 -0.000037 9 C 0.546093 -0.044311 5.208914 0.398961 0.397240 -0.000019 10 H -0.051097 0.002226 0.398961 0.464365 -0.022204 0.000034 11 H -0.051178 -0.002687 0.397240 -0.022204 0.465277 0.000000 12 C 0.003909 -0.000037 -0.000019 0.000034 0.000000 5.262759 13 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.398010 14 C -0.000027 0.000000 0.000000 -0.000001 0.000000 0.545368 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054687 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051235 13 14 15 16 1 C -0.040226 -0.080868 -0.001941 0.002644 2 H -0.000624 0.001039 0.000060 -0.000061 3 H 0.002180 0.001751 0.002215 0.000056 4 C -0.000217 0.000869 0.000070 -0.000070 5 H 0.001525 0.000220 0.000004 0.000000 6 H 0.000202 0.000932 0.000069 -0.000011 7 C -0.000039 -0.000027 -0.000002 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398010 0.545368 -0.054687 -0.051235 13 H 0.459697 -0.041040 0.002308 -0.002104 14 C -0.041040 5.195973 0.399758 0.395945 15 H 0.002308 0.399758 0.468383 -0.021590 16 H -0.002104 0.395945 -0.021590 0.466401 Mulliken charges: 1 1 C -0.468485 2 H 0.225000 3 H 0.222140 4 C -0.442557 5 H 0.219266 6 H 0.230603 7 C -0.203490 8 H 0.220266 9 C -0.434708 10 H 0.208677 11 H 0.211096 12 C -0.203596 13 H 0.220328 14 C -0.419920 15 H 0.205354 16 H 0.210026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021345 4 C 0.007312 7 C 0.016777 9 C -0.014935 12 C 0.016732 14 C -0.004540 Electronic spatial extent (au): = 851.0533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2910 Z= -0.0431 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4137 YY= -38.1381 ZZ= -40.2080 XY= 0.2799 XZ= -0.0041 YZ= -0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5062 YY= 0.7818 ZZ= -1.2880 XY= 0.2799 XZ= -0.0041 YZ= -0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5965 YYY= 0.0910 ZZZ= -0.7289 XYY= -4.4981 XXY= 2.5036 XXZ= 3.7626 XZZ= 4.2589 YZZ= 0.6318 YYZ= 0.0361 XYZ= -5.0356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0742 YYYY= -142.4655 ZZZZ= -81.5125 XXXY= 13.2794 XXXZ= 0.6493 YYYX= 0.3545 YYYZ= -1.4750 ZZZX= 1.0790 ZZZY= -1.7962 XXYY= -182.6093 XXZZ= -185.1512 YYZZ= -35.7165 XXYZ= -5.6845 YYXZ= 0.7719 ZZXY= -1.9145 N-N= 2.153677347291D+02 E-N=-9.689028717433D+02 KE= 2.312798032689D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|JCW311|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Optimisation - 1,5-hexadiene (ap p) 2||0,1|C,-0.0071329586,1.144852753,-0.6474640524|H,-0.7628937217,1. 9184192063,-0.7453558058|H,0.1224074438,0.6802784468,-1.6180851832|C,- 0.4945227737,0.0914496826,0.3703224666|H,-0.5818266936,0.5573556304,1. 3493222524|H,0.2662696173,-0.6787367463,0.4632895298|C,-1.8150681662,- 0.5658278585,0.0330314819|H,-2.1429191397,-1.29694498,0.752407896|C,-2 .5657391721,-0.3316297037,-1.022733914|H,-2.2997121947,0.3814845873,-1 .7785388414|H,-3.4911962485,-0.8540426615,-1.1738536686|C,1.293502148, 1.7657959666,-0.1977808112|H,1.2440146744,2.3386906135,0.7127940375|C, 2.4434354228,1.6356064365,-0.8244276067|H,2.5319006548,1.0715965533,-1 .7348387197|H,3.3439566078,2.0886016037,-0.4556740813||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6909706|RMSD=9.278e-009|RMSF=6.586e-006|Di pole=0.0017316,-0.0222718,0.1140986|Quadrupole=0.1132392,-0.9098848,0. 7966456,0.5971961,0.169044,0.1253876|PG=C01 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:41:37 2014.