Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.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; ------------------- hexadiene_anti2_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18826 0.21944 0.14371 C -2.31733 -0.06171 0.8385 C -0.18091 0.20143 -1.02099 C 1.24717 0.36058 -0.46704 C 1.19187 0.48469 1.06695 C 2.34249 -0.03328 1.56126 H -0.67529 0.84748 0.8418 H -3.06854 -0.6898 0.40712 H -2.45757 0.34439 1.81846 H -0.25855 -0.72804 -1.54536 H -0.3956 1.00781 -1.69074 H 1.60005 -0.57724 -0.84236 H 1.45376 1.26513 -0.99996 H 0.39043 0.90382 1.63873 H 2.51255 -0.04721 2.61757 H 3.08091 -0.42832 0.89524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 158.48 estimate D2E/DX2 ! ! A2 A(2,1,7) 100.76 estimate D2E/DX2 ! ! A3 A(3,1,7) 100.76 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 95.1104 estimate D2E/DX2 ! ! A15 A(3,4,13) 95.0056 estimate D2E/DX2 ! ! A16 A(5,4,12) 115.5869 estimate D2E/DX2 ! ! A17 A(5,4,13) 115.7801 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.17 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.58 estimate D2E/DX2 ! ! A20 A(4,5,14) 126.21 estimate D2E/DX2 ! ! A21 A(6,5,14) 126.21 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 90.0 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 150.0 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -90.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 119.4408 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -119.606 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -120.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -0.5592 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 120.394 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 120.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -120.5592 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 0.394 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 44.0948 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -135.9052 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -104.1251 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 75.8749 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188263 0.219445 0.143708 2 6 0 -2.317325 -0.061710 0.838501 3 6 0 -0.180910 0.201431 -1.020988 4 6 0 1.247170 0.360579 -0.467040 5 6 0 1.191872 0.484691 1.066954 6 6 0 2.342493 -0.033281 1.561264 7 1 0 -0.675291 0.847478 0.841802 8 1 0 -3.068536 -0.689796 0.407119 9 1 0 -2.457567 0.344389 1.818458 10 1 0 -0.258546 -0.728036 -1.545357 11 1 0 -0.395598 1.007806 -1.690741 12 1 0 1.600050 -0.577242 -0.842362 13 1 0 1.453761 1.265131 -0.999962 14 1 0 0.390431 0.903821 1.638726 15 1 0 2.512552 -0.047210 2.617572 16 1 0 3.080909 -0.428317 0.895240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 1.540000 2.844505 0.000000 4 C 2.514809 3.819476 1.540000 0.000000 5 C 2.566667 3.558821 2.514809 1.540000 0.000000 6 C 3.813079 4.715623 3.618104 2.338563 1.355200 7 H 1.070000 1.876941 2.032676 2.376131 1.915360 8 H 2.105120 1.070000 3.342478 4.526893 4.468319 9 H 2.105120 1.070000 3.642259 4.353027 3.728651 10 H 2.148263 3.219525 1.070000 2.148263 3.224684 11 H 2.148263 3.351711 1.070000 2.148263 3.224684 12 H 3.062961 4.293821 1.951937 1.070000 2.222566 13 H 3.062961 4.400176 1.950397 1.070000 2.224818 14 H 2.279412 2.984049 2.809601 2.337384 1.070000 15 H 4.459500 5.147137 4.533837 3.358915 2.105120 16 H 4.382946 5.410965 3.835097 2.416766 2.105120 6 7 8 9 10 6 C 0.000000 7 H 3.224963 0.000000 8 H 5.571562 2.877460 0.000000 9 H 4.821759 2.093672 1.853294 0.000000 10 H 4.110862 2.890406 3.421939 4.159452 0.000000 11 H 4.376818 2.552980 3.798350 4.123871 1.747303 12 H 2.573817 3.169134 4.834208 4.938990 1.992817 13 H 3.005927 2.845943 5.123747 4.908130 2.683685 14 H 2.166727 1.331925 4.002614 2.907982 3.636277 15 H 1.070000 3.757149 6.037182 5.049160 5.047028 16 H 1.070000 3.967310 6.174326 5.667814 4.147084 11 12 13 14 15 11 H 0.000000 12 H 2.686026 0.000000 13 H 1.990859 1.854880 0.000000 14 H 3.422572 3.132495 2.867733 0.000000 15 H 5.303956 3.617283 3.991219 2.523093 0.000000 16 H 4.564629 2.287877 3.017808 3.092901 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391801 -0.025860 -0.061482 2 6 0 2.396876 -0.912211 0.140446 3 6 0 0.591873 1.284679 0.057683 4 6 0 -0.911682 0.982978 -0.083387 5 6 0 -1.114123 -0.528695 -0.296599 6 6 0 -2.317563 -0.859045 0.231765 7 1 0 0.755031 -0.590285 -0.710211 8 1 0 3.224382 -0.649392 0.765794 9 1 0 2.362927 -1.874848 -0.325468 10 1 0 0.778125 1.730677 1.012301 11 1 0 0.894504 1.958875 -0.716123 12 1 0 -1.174338 1.352206 0.885933 13 1 0 -1.049457 1.597517 -0.948407 14 1 0 -0.428956 -1.196910 -0.775071 15 1 0 -2.659717 -1.872058 0.191305 16 1 0 -2.925587 -0.106861 0.689395 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1727244 2.1980346 1.7046135 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 220.1171410063 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= 5.18D-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=4723081. 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) = -231.565082328 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0009 ********************************************************************** 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 -- -11.17921 -11.17442 -11.16966 -11.16716 -11.16234 Alpha occ. eigenvalues -- -11.16218 -1.11319 -1.03269 -0.98999 -0.85386 Alpha occ. eigenvalues -- -0.81555 -0.71886 -0.67189 -0.64200 -0.61369 Alpha occ. eigenvalues -- -0.60076 -0.55649 -0.52623 -0.49241 -0.46888 Alpha occ. eigenvalues -- -0.41662 -0.36357 -0.34247 Alpha virt. eigenvalues -- 0.15527 0.20902 0.25183 0.26955 0.29667 Alpha virt. eigenvalues -- 0.31327 0.34298 0.34702 0.37316 0.38132 Alpha virt. eigenvalues -- 0.41287 0.44748 0.45826 0.47311 0.53093 Alpha virt. eigenvalues -- 0.58950 0.60407 0.90816 0.94415 0.97127 Alpha virt. eigenvalues -- 0.97399 1.00667 1.03926 1.04675 1.06035 Alpha virt. eigenvalues -- 1.08627 1.10517 1.11682 1.12089 1.14334 Alpha virt. eigenvalues -- 1.20675 1.23915 1.26790 1.32108 1.33314 Alpha virt. eigenvalues -- 1.35338 1.35918 1.37565 1.41438 1.43036 Alpha virt. eigenvalues -- 1.45212 1.50751 1.58502 1.63248 1.67840 Alpha virt. eigenvalues -- 1.76890 1.83268 2.01092 2.13509 2.19528 Alpha virt. eigenvalues -- 2.79847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409261 0.557380 0.216921 -0.081580 -0.061364 0.001746 2 C 0.557380 5.169779 -0.002117 0.000992 0.001134 -0.000148 3 C 0.216921 -0.002117 5.599168 0.175798 -0.072370 0.006482 4 C -0.081580 0.000992 0.175798 5.528544 0.306857 -0.135590 5 C -0.061364 0.001134 -0.072370 0.306857 5.380608 0.523225 6 C 0.001746 -0.000148 0.006482 -0.135590 0.523225 5.228332 7 H 0.398036 -0.105810 -0.091413 -0.018301 -0.030054 0.002756 8 H -0.063567 0.389658 -0.001804 -0.000072 -0.000053 0.000001 9 H -0.061495 0.418354 0.001585 -0.000039 0.000386 -0.000011 10 H -0.049735 -0.001792 0.390536 -0.050230 0.003615 -0.000041 11 H -0.047572 -0.001265 0.400208 -0.051107 0.003701 -0.000110 12 H 0.005599 0.000007 -0.072955 0.401676 -0.033382 -0.005923 13 H 0.005569 -0.000040 -0.079798 0.389661 -0.038326 -0.002024 14 H -0.024760 0.004230 0.000073 -0.022997 0.410135 -0.027338 15 H 0.000018 0.000000 -0.000129 0.004237 -0.054092 0.393159 16 H -0.000059 0.000001 0.000230 -0.004810 -0.055933 0.408245 7 8 9 10 11 12 1 C 0.398036 -0.063567 -0.061495 -0.049735 -0.047572 0.005599 2 C -0.105810 0.389658 0.418354 -0.001792 -0.001265 0.000007 3 C -0.091413 -0.001804 0.001585 0.390536 0.400208 -0.072955 4 C -0.018301 -0.000072 -0.000039 -0.050230 -0.051107 0.401676 5 C -0.030054 -0.000053 0.000386 0.003615 0.003701 -0.033382 6 C 0.002756 0.000001 -0.000011 -0.000041 -0.000110 -0.005923 7 H 0.688265 0.006952 -0.013372 0.005404 -0.000023 0.000359 8 H 0.006952 0.499893 -0.024747 0.000502 0.000008 0.000002 9 H -0.013372 -0.024747 0.469918 -0.000051 -0.000031 0.000002 10 H 0.005404 0.000502 -0.000051 0.502430 -0.021321 -0.007482 11 H -0.000023 0.000008 -0.000031 -0.021321 0.480857 0.003274 12 H 0.000359 0.000002 0.000002 -0.007482 0.003274 0.469973 13 H 0.000955 0.000001 0.000002 0.003343 -0.007057 -0.009958 14 H -0.027630 -0.000106 0.000891 -0.000174 0.000177 0.001165 15 H -0.000015 0.000000 0.000000 0.000002 0.000001 0.000154 16 H -0.000058 0.000000 0.000000 -0.000032 -0.000004 0.000358 13 14 15 16 1 C 0.005569 -0.024760 0.000018 -0.000059 2 C -0.000040 0.004230 0.000000 0.000001 3 C -0.079798 0.000073 -0.000129 0.000230 4 C 0.389661 -0.022997 0.004237 -0.004810 5 C -0.038326 0.410135 -0.054092 -0.055933 6 C -0.002024 -0.027338 0.393159 0.408245 7 H 0.000955 -0.027630 -0.000015 -0.000058 8 H 0.000001 -0.000106 0.000000 0.000000 9 H 0.000002 0.000891 0.000000 0.000000 10 H 0.003343 -0.000174 0.000002 -0.000032 11 H -0.007057 0.000177 0.000001 -0.000004 12 H -0.009958 0.001165 0.000154 0.000358 13 H 0.496331 0.001281 -0.000032 0.000300 14 H 0.001281 0.415365 -0.000529 0.001378 15 H -0.000032 -0.000529 0.472403 -0.019697 16 H 0.000300 0.001378 -0.019697 0.456475 Mulliken charges: 1 1 C -0.204398 2 C -0.430363 3 C -0.470416 4 C -0.443038 5 C -0.284088 6 C -0.392763 7 H 0.183948 8 H 0.193330 9 H 0.208609 10 H 0.225025 11 H 0.240264 12 H 0.247133 13 H 0.239793 14 H 0.268840 15 H 0.204519 16 H 0.213607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020451 2 C -0.028425 3 C -0.005127 4 C 0.043888 5 C -0.015248 6 C 0.025363 Electronic spatial extent (au): = 741.1390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5036 Y= 0.5014 Z= -0.1207 Tot= 0.7209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5656 YY= -36.2244 ZZ= -40.3615 XY= -0.7366 XZ= -0.8762 YZ= 1.5606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1818 YY= 3.1594 ZZ= -0.9776 XY= -0.7366 XZ= -0.8762 YZ= 1.5606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9779 YYY= -1.4992 ZZZ= 0.2457 XYY= 0.3239 XXY= -2.8858 XXZ= 8.4885 XZZ= -0.1044 YZZ= 3.9564 YYZ= -3.1564 XYZ= 0.7160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.5901 YYYY= -255.4359 ZZZZ= -70.2788 XXXY= -3.4220 XXXZ= -1.0586 YYYX= 0.8042 YYYZ= 3.1588 ZZZX= -0.8034 ZZZY= 2.7167 XXYY= -153.0633 XXZZ= -134.0687 YYZZ= -53.3472 XXYZ= 1.4990 YYXZ= -3.7732 ZZXY= -1.8965 N-N= 2.201171410063D+02 E-N=-9.782630355495D+02 KE= 2.313668216300D+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 -0.012398713 0.048128918 0.063619517 2 6 0.018748105 -0.024370075 -0.068864968 3 6 -0.066948650 -0.031409370 0.002090804 4 6 -0.080687952 0.012256318 -0.002229324 5 6 0.117235189 -0.035760636 -0.009961811 6 6 -0.047955961 0.023754167 0.016849174 7 1 -0.025352978 0.005769275 -0.021623655 8 1 -0.009532389 -0.003546545 0.007611656 9 1 -0.001528475 -0.000240568 -0.000514294 10 1 -0.003041677 -0.005218086 -0.011880943 11 1 -0.010457375 0.004884735 -0.005915960 12 1 0.040596985 0.007654197 0.011372802 13 1 0.041722475 0.003095318 0.006706052 14 1 0.029417625 0.000282097 0.004893495 15 1 0.007381228 -0.003044114 0.002976106 16 1 0.002802566 -0.002235632 0.004871349 ------------------------------------------------------------------- Cartesian Forces: Max 0.117235189 RMS 0.031917112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163825925 RMS 0.040106040 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04793 0.05147 0.05410 0.08605 0.08669 Eigenvalues --- 0.11707 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.22000 Eigenvalues --- 0.22000 0.22404 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.44970317D-01 EMin= 2.36823901D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.28432280 RMS(Int)= 0.01296579 Iteration 2 RMS(Cart)= 0.02568825 RMS(Int)= 0.00121581 Iteration 3 RMS(Cart)= 0.00047506 RMS(Int)= 0.00120378 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00120378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03223 0.00000 -0.01862 -0.01862 2.54234 R2 2.91018 0.00501 0.00000 0.00428 0.00428 2.91446 R3 2.02201 -0.02288 0.00000 -0.01679 -0.01679 2.00522 R4 2.02201 0.00571 0.00000 0.00419 0.00419 2.02619 R5 2.02201 -0.00036 0.00000 -0.00027 -0.00027 2.02174 R6 2.91018 0.11586 0.00000 0.09901 0.09901 3.00919 R7 2.02201 0.01058 0.00000 0.00776 0.00776 2.02977 R8 2.02201 0.00948 0.00000 0.00696 0.00696 2.02897 R9 2.91018 0.01427 0.00000 0.01220 0.01220 2.92237 R10 2.02201 0.00269 0.00000 0.00197 0.00197 2.02398 R11 2.02201 0.00733 0.00000 0.00538 0.00538 2.02739 R12 2.56096 -0.03012 0.00000 -0.01740 -0.01740 2.54356 R13 2.02201 -0.01931 0.00000 -0.01417 -0.01417 2.00784 R14 2.02201 0.00415 0.00000 0.00305 0.00305 2.02505 R15 2.02201 -0.00027 0.00000 -0.00020 -0.00020 2.02181 A1 2.76600 -0.09273 0.00000 -0.09036 -0.09038 2.67562 A2 1.75859 0.04166 0.00000 0.03992 0.03990 1.79849 A3 1.75859 0.05107 0.00000 0.05044 0.05042 1.80901 A4 2.09440 0.01418 0.00000 0.01586 0.01586 2.11025 A5 2.09440 -0.00564 0.00000 -0.00631 -0.00631 2.08809 A6 2.09440 -0.00854 0.00000 -0.00955 -0.00955 2.08485 A7 1.91063 0.15193 0.00000 0.15137 0.15172 2.06235 A8 1.91063 -0.03940 0.00000 -0.03603 -0.03583 1.87480 A9 1.91063 -0.05501 0.00000 -0.05442 -0.05577 1.85486 A10 1.91063 -0.04835 0.00000 -0.04734 -0.04718 1.86345 A11 1.91063 -0.02554 0.00000 -0.01862 -0.01834 1.89229 A12 1.91063 0.01637 0.00000 0.00504 0.00286 1.91349 A13 1.91063 0.16383 0.00000 0.16702 0.16748 2.07811 A14 1.65999 -0.03088 0.00000 -0.01468 -0.01285 1.64714 A15 1.65816 -0.02338 0.00000 -0.00293 -0.00277 1.65539 A16 2.01737 -0.03721 0.00000 -0.04594 -0.04963 1.96774 A17 2.02074 -0.02777 0.00000 -0.03167 -0.03714 1.98360 A18 2.09736 0.00587 0.00000 -0.00440 -0.00724 2.09012 A19 1.87763 0.05070 0.00000 0.04940 0.04939 1.92702 A20 2.20278 -0.00624 0.00000 -0.00333 -0.00333 2.19945 A21 2.20278 -0.04445 0.00000 -0.04607 -0.04608 2.15670 A22 2.09440 0.00602 0.00000 0.00673 0.00673 2.10113 A23 2.09440 0.00300 0.00000 0.00336 0.00336 2.09775 A24 2.09440 -0.00902 0.00000 -0.01009 -0.01009 2.08431 D1 0.00000 0.00614 0.00000 0.01068 0.01067 0.01067 D2 3.14159 0.00531 0.00000 0.00930 0.00929 -3.13230 D3 3.14159 -0.00328 0.00000 -0.00591 -0.00590 3.13569 D4 0.00000 -0.00411 0.00000 -0.00729 -0.00728 -0.00728 D5 -2.61799 0.01045 0.00000 0.01622 0.01556 -2.60243 D6 -0.52360 0.02014 0.00000 0.02887 0.02824 -0.49536 D7 1.57080 -0.01762 0.00000 -0.02034 -0.01908 1.55171 D8 0.52360 0.01987 0.00000 0.03281 0.03218 0.55577 D9 2.61799 0.02956 0.00000 0.04546 0.04485 2.66284 D10 -1.57080 -0.00820 0.00000 -0.00375 -0.00247 -1.57327 D11 0.00000 0.00850 0.00000 0.01270 0.01240 0.01240 D12 2.08464 0.00289 0.00000 0.00580 0.00620 2.09084 D13 -2.08752 0.00038 0.00000 -0.00142 -0.00347 -2.09099 D14 -2.09440 -0.00667 0.00000 -0.00688 -0.00611 -2.10050 D15 -0.00976 -0.01228 0.00000 -0.01377 -0.01230 -0.02206 D16 2.10127 -0.01479 0.00000 -0.02099 -0.02198 2.07929 D17 2.09440 0.01853 0.00000 0.02734 0.02792 2.12232 D18 -2.10416 0.01292 0.00000 0.02045 0.02173 -2.08243 D19 0.00688 0.01041 0.00000 0.01322 0.01205 0.01893 D20 2.61799 -0.00703 0.00000 -0.01156 -0.01187 2.60612 D21 -0.52360 -0.01083 0.00000 -0.01824 -0.01863 -0.54223 D22 0.76960 -0.04875 0.00000 -0.07050 -0.06806 0.70154 D23 -2.37199 -0.05254 0.00000 -0.07718 -0.07482 -2.44682 D24 -1.81733 0.04916 0.00000 0.06954 0.06754 -1.74979 D25 1.32427 0.04537 0.00000 0.06286 0.06078 1.38504 D26 -3.14159 -0.00213 0.00000 -0.00372 -0.00366 3.13793 D27 0.00000 -0.00285 0.00000 -0.00493 -0.00487 -0.00487 D28 0.00000 0.00167 0.00000 0.00296 0.00290 0.00290 D29 -3.14159 0.00094 0.00000 0.00175 0.00169 -3.13990 Item Value Threshold Converged? Maximum Force 0.163826 0.000450 NO RMS Force 0.040106 0.000300 NO Maximum Displacement 0.949198 0.001800 NO RMS Displacement 0.299157 0.001200 NO Predicted change in Energy=-9.994253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398162 0.252515 0.157694 2 6 0 -2.617726 -0.073925 0.622517 3 6 0 -0.256988 0.192796 -0.878040 4 6 0 1.240185 0.340561 -0.356160 5 6 0 1.493478 0.520175 1.158800 6 6 0 2.677526 -0.018923 1.503901 7 1 0 -1.026886 0.911859 0.901592 8 1 0 -3.256314 -0.738391 0.074488 9 1 0 -2.956006 0.333257 1.552232 10 1 0 -0.320488 -0.758924 -1.371905 11 1 0 -0.449495 0.978921 -1.583549 12 1 0 1.547430 -0.620188 -0.716297 13 1 0 1.451697 1.218751 -0.934993 14 1 0 0.844206 1.002208 1.848001 15 1 0 3.014846 0.019264 2.520322 16 1 0 3.289900 -0.490777 0.764290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345347 0.000000 3 C 1.542267 2.809963 0.000000 4 C 2.689363 4.001635 1.592395 0.000000 5 C 3.071715 4.188382 2.705554 1.546454 0.000000 6 C 4.300836 5.368385 3.785478 2.378025 1.345992 7 H 1.061115 1.892200 2.068063 2.654795 2.563553 8 H 2.107498 1.072216 3.281825 4.644147 5.031922 9 H 2.092399 1.069859 3.634646 4.609776 4.470753 10 H 2.126984 3.118372 1.074108 2.162477 3.366160 11 H 2.111768 3.267482 1.073683 2.183806 3.392060 12 H 3.194054 4.409008 1.985706 1.071045 2.195296 13 H 3.201448 4.545002 1.993848 1.072848 2.207651 14 H 2.906439 3.826858 3.049438 2.335144 1.062501 15 H 5.011093 5.944427 4.720579 3.395114 2.102193 16 H 4.785223 5.924011 3.967988 2.479488 2.098760 6 7 8 9 10 6 C 0.000000 7 H 3.866756 0.000000 8 H 6.145838 2.894439 0.000000 9 H 5.644737 2.116510 1.849957 0.000000 10 H 4.219710 2.908488 3.272850 4.085265 0.000000 11 H 4.506252 2.552216 3.684627 4.066030 1.755432 12 H 2.562795 3.404679 4.869833 5.131882 1.984487 13 H 2.997115 3.100097 5.197578 5.137921 2.691232 14 H 2.126541 2.098770 4.794715 3.869960 3.850440 15 H 1.071612 4.444391 6.773743 6.056968 5.184540 16 H 1.069894 4.541022 6.587113 6.349112 4.203586 11 12 13 14 15 11 H 0.000000 12 H 2.701294 0.000000 13 H 2.023036 1.854371 0.000000 14 H 3.667389 3.114854 2.856744 0.000000 15 H 5.455672 3.610804 3.977613 2.475858 0.000000 16 H 4.653540 2.290215 3.031343 3.063471 1.849174 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 1.599983 -0.100762 -0.098064 2 6 0 2.719873 -0.791368 0.182771 3 6 0 0.673340 1.126856 0.015403 4 6 0 -0.898112 0.895328 -0.097096 5 6 0 -1.433381 -0.541630 -0.297495 6 6 0 -2.646516 -0.674089 0.270353 7 1 0 1.079772 -0.746831 -0.759835 8 1 0 3.466337 -0.387400 0.837942 9 1 0 2.868590 -1.757606 -0.251817 10 1 0 0.852354 1.577327 0.973911 11 1 0 0.973193 1.803157 -0.762736 12 1 0 -1.107884 1.282952 0.879060 13 1 0 -1.021048 1.524312 -0.957484 14 1 0 -0.936418 -1.327455 -0.811707 15 1 0 -3.167898 -1.609124 0.223201 16 1 0 -3.098125 0.154661 0.774233 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4359915 1.6959186 1.4478201 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 212.5275631546 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= 6.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.021850 -0.002098 0.011289 Ang= 2.83 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=4722442. 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) = -231.615328054 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 0.005126158 0.035643056 0.058213652 2 6 0.025004213 -0.022121247 -0.054290411 3 6 -0.049940439 -0.028146528 0.007193601 4 6 -0.077145395 0.011196133 0.007109129 5 6 0.056663899 -0.038118963 -0.034104070 6 6 -0.036170659 0.021609421 0.016317544 7 1 0.012498214 0.015441221 0.008800692 8 1 -0.007662494 -0.001909143 0.004355472 9 1 -0.001620128 -0.000548518 -0.000867884 10 1 -0.001383547 -0.002127188 -0.012426308 11 1 -0.003205111 0.002618124 -0.006969591 12 1 0.036901204 0.008221397 0.003058394 13 1 0.035800440 -0.001626805 0.001540938 14 1 -0.004119783 0.003629641 -0.001367357 15 1 0.005839190 -0.001909584 0.000373160 16 1 0.003414240 -0.001851016 0.003063037 ------------------------------------------------------------------- Cartesian Forces: Max 0.077145395 RMS 0.024868282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075124617 RMS 0.016925750 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= -5.02D-02 DEPred=-9.99D-02 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0254D+00 Trust test= 5.03D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01181 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03505 Eigenvalues --- 0.03979 0.05047 0.05446 0.09631 0.10019 Eigenvalues --- 0.12891 0.13296 0.15850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.18727 0.22000 Eigenvalues --- 0.22331 0.27616 0.28421 0.28519 0.36793 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53194 Eigenvalues --- 0.53929 1.11466 RFO step: Lambda=-2.40881507D-01 EMin= 2.36821760D-03 Quartic linear search produced a step of 1.40354. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.31862799 RMS(Int)= 0.03556498 Iteration 2 RMS(Cart)= 0.07784946 RMS(Int)= 0.01280472 Iteration 3 RMS(Cart)= 0.00639989 RMS(Int)= 0.01239090 Iteration 4 RMS(Cart)= 0.00014311 RMS(Int)= 0.01239082 Iteration 5 RMS(Cart)= 0.00000879 RMS(Int)= 0.01239082 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.01239082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54234 -0.02584 -0.02613 -0.04047 -0.06660 2.47573 R2 2.91446 -0.01276 0.00601 -0.04069 -0.03468 2.87979 R3 2.00522 0.02014 -0.02357 0.06143 0.03786 2.04308 R4 2.02619 0.00352 0.00588 0.00733 0.01321 2.03941 R5 2.02174 -0.00045 -0.00037 -0.00107 -0.00144 2.02030 R6 3.00919 0.01871 0.13897 0.02892 0.16788 3.17707 R7 2.02977 0.00768 0.01089 0.01665 0.02755 2.05732 R8 2.02897 0.00707 0.00977 0.01542 0.02519 2.05416 R9 2.92237 -0.01313 0.01712 -0.04415 -0.02703 2.89534 R10 2.02398 0.00218 0.00277 0.00484 0.00761 2.03160 R11 2.02739 0.00490 0.00755 0.01041 0.01796 2.04535 R12 2.54356 -0.02576 -0.02442 -0.04119 -0.06561 2.47795 R13 2.00784 0.00328 -0.01989 0.01547 -0.00442 2.00341 R14 2.02505 0.00212 0.00428 0.00418 0.00845 2.03350 R15 2.02181 0.00065 -0.00028 0.00183 0.00155 2.02335 A1 2.67562 -0.07512 -0.12685 -0.25544 -0.38269 2.29293 A2 1.79849 0.04528 0.05600 0.15835 0.21393 2.01242 A3 1.80901 0.02982 0.07076 0.09688 0.16726 1.97627 A4 2.11025 0.01000 0.02226 0.04244 0.06469 2.17495 A5 2.08809 -0.00323 -0.00886 -0.01384 -0.02269 2.06539 A6 2.08485 -0.00678 -0.01340 -0.02860 -0.04201 2.04284 A7 2.06235 -0.01526 0.21295 -0.06145 0.15009 2.21245 A8 1.87480 0.00758 -0.05029 0.03927 -0.01205 1.86275 A9 1.85486 0.00251 -0.07827 0.00978 -0.07318 1.78169 A10 1.86345 0.00466 -0.06622 0.02283 -0.04461 1.81884 A11 1.89229 0.00628 -0.02574 0.03693 0.01151 1.90380 A12 1.91349 -0.00590 0.00401 -0.05125 -0.05184 1.86165 A13 2.07811 -0.02182 0.23506 -0.06149 0.16618 2.24429 A14 1.64714 0.03149 -0.01803 0.18009 0.16805 1.81519 A15 1.65539 0.02991 -0.00388 0.18120 0.17531 1.83070 A16 1.96774 -0.01125 -0.06966 -0.07978 -0.17941 1.78833 A17 1.98360 -0.00903 -0.05213 -0.06067 -0.14986 1.83374 A18 2.09012 -0.00812 -0.01016 -0.07676 -0.14285 1.94727 A19 1.92702 0.04880 0.06932 0.16688 0.23613 2.16315 A20 2.19945 -0.02877 -0.00468 -0.09870 -0.10346 2.09599 A21 2.15670 -0.02003 -0.06467 -0.06826 -0.13300 2.02370 A22 2.10113 0.00443 0.00945 0.01875 0.02820 2.12933 A23 2.09775 0.00270 0.00471 0.01135 0.01605 2.11380 A24 2.08431 -0.00713 -0.01416 -0.03009 -0.04426 2.04005 D1 0.01067 0.00100 0.01498 0.01779 0.03306 0.04373 D2 -3.13230 0.00105 0.01304 0.01676 0.03010 -3.10221 D3 3.13569 0.00001 -0.00828 -0.00700 -0.01557 3.12013 D4 -0.00728 0.00006 -0.01022 -0.00802 -0.01853 -0.02581 D5 -2.60243 0.00030 0.02185 0.01580 0.03505 -2.56738 D6 -0.49536 0.00218 0.03963 0.03583 0.07463 -0.42073 D7 1.55171 0.00033 -0.02679 0.00072 -0.02203 1.52968 D8 0.55577 0.00124 0.04516 0.04042 0.08258 0.63835 D9 2.66284 0.00311 0.06295 0.06045 0.12216 2.78500 D10 -1.57327 0.00126 -0.00347 0.02534 0.02550 -1.54777 D11 0.01240 0.00246 0.01740 0.02331 0.04023 0.05263 D12 2.09084 0.00156 0.00871 0.02451 0.03731 2.12815 D13 -2.09099 0.00198 -0.00487 -0.00239 -0.01708 -2.10807 D14 -2.10050 -0.00100 -0.00857 -0.00549 -0.01187 -2.11237 D15 -0.02206 -0.00191 -0.01727 -0.00429 -0.01479 -0.03685 D16 2.07929 -0.00148 -0.03085 -0.03119 -0.06918 2.01012 D17 2.12232 0.00017 0.03919 0.02326 0.06551 2.18782 D18 -2.08243 -0.00074 0.03049 0.02447 0.06258 -2.01985 D19 0.01893 -0.00031 0.01691 -0.00243 0.00820 0.02713 D20 2.60612 0.00016 -0.01667 -0.01152 -0.02884 2.57728 D21 -0.54223 -0.00065 -0.02615 -0.02441 -0.05139 -0.59362 D22 0.70154 -0.01893 -0.09553 -0.14962 -0.21105 0.49048 D23 -2.44682 -0.01974 -0.10502 -0.16251 -0.23360 -2.68042 D24 -1.74979 0.01835 0.09479 0.14177 0.20337 -1.54642 D25 1.38504 0.01754 0.08530 0.12888 0.18082 1.56587 D26 3.13793 -0.00120 -0.00514 -0.01150 -0.01651 3.12142 D27 -0.00487 -0.00097 -0.00683 -0.01126 -0.01796 -0.02283 D28 0.00290 -0.00037 0.00407 0.00119 0.00513 0.00803 D29 -3.13990 -0.00014 0.00238 0.00143 0.00368 -3.13622 Item Value Threshold Converged? Maximum Force 0.075125 0.000450 NO RMS Force 0.016926 0.000300 NO Maximum Displacement 1.012973 0.001800 NO RMS Displacement 0.353863 0.001200 NO Predicted change in Energy=-5.924317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619274 0.417782 0.328551 2 6 0 -2.813769 -0.119680 0.354707 3 6 0 -0.454427 0.237281 -0.637303 4 6 0 1.183136 0.305820 -0.262819 5 6 0 1.843093 0.496089 1.106754 6 6 0 2.994470 -0.032819 1.444427 7 1 0 -1.430420 1.161504 1.090192 8 1 0 -3.167928 -0.860998 -0.345083 9 1 0 -3.492049 0.188096 1.121635 10 1 0 -0.581572 -0.738687 -1.102660 11 1 0 -0.675504 0.978144 -1.401401 12 1 0 1.560851 -0.652283 -0.571290 13 1 0 1.575898 1.105171 -0.877850 14 1 0 1.380140 1.106339 1.839697 15 1 0 3.438476 0.136346 2.409932 16 1 0 3.536081 -0.658927 0.765404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310102 0.000000 3 C 1.523917 2.584182 0.000000 4 C 2.866314 4.066650 1.681234 0.000000 5 C 3.549609 4.757217 2.896086 1.532148 0.000000 6 C 4.768109 5.910218 4.037505 2.512031 1.311273 7 H 1.081150 2.023864 2.188833 3.064883 3.340500 8 H 2.118346 1.079207 2.941887 4.505552 5.390719 9 H 2.046710 1.069097 3.510474 4.877287 5.344045 10 H 2.112489 2.736748 1.088686 2.215970 3.505023 11 H 2.048765 2.976794 1.087014 2.280994 3.586998 12 H 3.473896 4.503159 2.203867 1.075075 2.052864 13 H 3.483824 4.721084 2.221107 1.082352 2.093090 14 H 3.428434 4.614888 3.202566 2.258366 1.060159 15 H 5.476513 6.586354 4.944747 3.501268 2.091156 16 H 5.284678 6.385926 4.323763 2.743051 2.077688 6 7 8 9 10 6 C 0.000000 7 H 4.596906 0.000000 8 H 6.470192 3.028112 0.000000 9 H 6.498302 2.280093 1.832188 0.000000 10 H 4.446795 3.023222 2.697799 3.778530 0.000000 11 H 4.752841 2.609895 3.272679 3.863005 1.745158 12 H 2.549925 3.872732 4.738786 5.394815 2.209027 13 H 2.949633 3.593649 5.162708 5.524767 2.846934 14 H 2.014940 2.909303 5.415589 5.009691 3.988722 15 H 1.076084 5.147699 7.226990 7.049437 5.409693 16 H 1.070712 5.299583 6.798364 7.087944 4.522288 11 12 13 14 15 11 H 0.000000 12 H 2.889405 0.000000 13 H 2.314963 1.784054 0.000000 14 H 3.840159 2.989694 2.724589 0.000000 15 H 5.670954 3.610415 3.900939 2.345805 0.000000 16 H 5.011236 2.385021 3.107191 2.986361 1.829333 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 1.783786 -0.316435 -0.229837 2 6 0 2.959504 -0.557885 0.295290 3 6 0 0.829608 0.860358 -0.065446 4 6 0 -0.850303 0.806870 -0.105278 5 6 0 -1.764424 -0.414410 -0.247880 6 6 0 -2.950510 -0.509426 0.303125 7 1 0 1.439874 -1.047131 -0.948650 8 1 0 3.453673 0.080212 1.011751 9 1 0 3.472474 -1.449187 0.003040 10 1 0 1.059743 1.318587 0.894919 11 1 0 1.181495 1.547272 -0.830902 12 1 0 -1.146002 1.208056 0.847296 13 1 0 -1.130334 1.464325 -0.918187 14 1 0 -1.461103 -1.239014 -0.841144 15 1 0 -3.574662 -1.375428 0.167352 16 1 0 -3.341123 0.277879 0.914678 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7831649 1.3660747 1.2597060 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 207.3579134913 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.035011 0.000160 0.010894 Ang= 4.20 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=4721972. 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) = -231.653524036 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0026 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 0.029853154 0.018225099 0.027625784 2 6 -0.001456582 -0.010781529 -0.009585890 3 6 0.002940458 -0.013015831 0.000173907 4 6 -0.021323955 0.001982374 0.003738364 5 6 -0.022450860 0.002193666 0.006131166 6 6 0.004791993 -0.005730501 -0.003411325 7 1 0.001387246 -0.000698365 -0.000640418 8 1 0.003027256 0.001497413 0.002280383 9 1 -0.005701682 -0.000552687 -0.000410267 10 1 0.001855160 0.004075052 -0.001911902 11 1 0.013850620 0.000130190 -0.002898498 12 1 0.002046055 0.000318330 -0.014572113 13 1 0.000052367 -0.004565570 -0.006825060 14 1 -0.011795807 0.009520299 0.003621198 15 1 -0.000667528 0.001003522 -0.003088334 16 1 0.003592105 -0.003601463 -0.000226995 ------------------------------------------------------------------- Cartesian Forces: Max 0.029853154 RMS 0.009466642 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 0.047780837 RMS 0.012093706 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= -3.82D-02 DEPred=-5.92D-03 R= 6.45D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 8.4853D-01 2.6443D+00 Trust test= 6.45D+00 RLast= 8.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01171 0.01240 Eigenvalues --- 0.02635 0.02646 0.02678 0.02681 0.02681 Eigenvalues --- 0.02682 0.05019 0.05140 0.11169 0.12874 Eigenvalues --- 0.14065 0.14160 0.14957 0.15991 0.16000 Eigenvalues --- 0.16000 0.16074 0.16214 0.16559 0.22311 Eigenvalues --- 0.23090 0.28235 0.28514 0.30208 0.36380 Eigenvalues --- 0.37161 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37896 0.52258 Eigenvalues --- 0.53928 0.65936 RFO step: Lambda=-2.09183241D-02 EMin= 2.36573891D-03 Quartic linear search produced a step of -0.16450. Iteration 1 RMS(Cart)= 0.13824117 RMS(Int)= 0.00317731 Iteration 2 RMS(Cart)= 0.00549262 RMS(Int)= 0.00108508 Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00108505 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47573 0.00765 0.01096 0.00701 0.01796 2.49370 R2 2.87979 -0.00760 0.00570 -0.01585 -0.01015 2.86964 R3 2.04308 -0.00069 -0.00623 -0.01155 -0.01777 2.02530 R4 2.03941 -0.00350 -0.00217 -0.00588 -0.00805 2.03136 R5 2.02030 0.00316 0.00024 0.00642 0.00665 2.02695 R6 3.17707 -0.04778 -0.02762 -0.08140 -0.10902 3.06806 R7 2.05732 -0.00305 -0.00453 -0.00404 -0.00857 2.04874 R8 2.05416 -0.00069 -0.00414 0.00053 -0.00361 2.05054 R9 2.89534 -0.00830 0.00445 -0.01389 -0.00944 2.88590 R10 2.03160 0.00462 -0.00125 0.00996 0.00870 2.04030 R11 2.04535 0.00053 -0.00295 0.00266 -0.00030 2.04505 R12 2.47795 0.00840 0.01079 0.00854 0.01934 2.49728 R13 2.00341 0.01313 0.00073 0.02029 0.02102 2.02443 R14 2.03350 -0.00289 -0.00139 -0.00491 -0.00630 2.02720 R15 2.02335 0.00407 -0.00025 0.00813 0.00787 2.03123 A1 2.29293 -0.02477 0.06295 -0.11871 -0.05581 2.23712 A2 2.01242 0.01389 -0.03519 0.06035 0.02511 2.03753 A3 1.97627 0.01086 -0.02751 0.05641 0.02884 2.00510 A4 2.17495 -0.00521 -0.01064 -0.01473 -0.02538 2.14957 A5 2.06539 0.00710 0.00373 0.02806 0.03179 2.09718 A6 2.04284 -0.00189 0.00691 -0.01331 -0.00640 2.03643 A7 2.21245 -0.03947 -0.02469 -0.04657 -0.07069 2.14176 A8 1.86275 0.01338 0.00198 0.03635 0.03803 1.90078 A9 1.78169 0.02402 0.01204 0.06742 0.07817 1.85986 A10 1.81884 0.01097 0.00734 0.00484 0.01330 1.83214 A11 1.90380 -0.00165 -0.00189 -0.04252 -0.04349 1.86031 A12 1.86165 -0.00388 0.00853 -0.01822 -0.01110 1.85055 A13 2.24429 -0.04764 -0.02734 -0.06252 -0.08816 2.15613 A14 1.81519 0.00780 -0.02764 0.01030 -0.01615 1.79904 A15 1.83070 0.01087 -0.02884 0.02022 -0.00753 1.82317 A16 1.78833 0.02062 0.02951 0.06129 0.09425 1.88258 A17 1.83374 0.01754 0.02465 0.04291 0.07128 1.90502 A18 1.94727 -0.00939 0.02350 -0.09325 -0.06536 1.88190 A19 2.16315 -0.00691 -0.03884 -0.00500 -0.04394 2.11921 A20 2.09599 -0.00497 0.01702 -0.02087 -0.00393 2.09206 A21 2.02370 0.01187 0.02188 0.02516 0.04694 2.07064 A22 2.12933 -0.00234 -0.00464 -0.00683 -0.01148 2.11785 A23 2.11380 0.00406 -0.00264 0.01971 0.01706 2.13087 A24 2.04005 -0.00172 0.00728 -0.01286 -0.00559 2.03446 D1 0.04373 0.00101 -0.00544 0.04160 0.03607 0.07980 D2 -3.10221 0.00151 -0.00495 0.04738 0.04234 -3.05987 D3 3.12013 0.00117 0.00256 0.00440 0.00705 3.12717 D4 -0.02581 0.00167 0.00305 0.01018 0.01331 -0.01250 D5 -2.56738 -0.00087 -0.00577 0.06603 0.05991 -2.50747 D6 -0.42073 -0.00310 -0.01228 0.07352 0.05998 -0.36075 D7 1.52968 0.00714 0.00362 0.09376 0.09883 1.62851 D8 0.63835 -0.00115 -0.01358 0.10234 0.08853 0.72688 D9 2.78500 -0.00337 -0.02010 0.10983 0.08859 2.87359 D10 -1.54777 0.00687 -0.00419 0.13008 0.12744 -1.42033 D11 0.05263 -0.00196 -0.00662 0.00834 0.00120 0.05383 D12 2.12815 0.00198 -0.00614 0.06393 0.05719 2.18533 D13 -2.10807 -0.00062 0.00281 -0.02728 -0.02438 -2.13245 D14 -2.11237 -0.00166 0.00195 -0.01321 -0.01165 -2.12402 D15 -0.03685 0.00227 0.00243 0.04238 0.04434 0.00748 D16 2.01012 -0.00032 0.01138 -0.04883 -0.03723 1.97289 D17 2.18782 -0.00188 -0.01078 0.02340 0.01300 2.20083 D18 -2.01985 0.00205 -0.01030 0.07899 0.06899 -1.95085 D19 0.02713 -0.00055 -0.00135 -0.01222 -0.01257 0.01455 D20 2.57728 0.00052 0.00474 -0.03737 -0.03302 2.54426 D21 -0.59362 0.00018 0.00845 -0.06704 -0.05868 -0.65230 D22 0.49048 0.00130 0.03472 -0.07216 -0.03926 0.45122 D23 -2.68042 0.00095 0.03843 -0.10182 -0.06493 -2.74535 D24 -1.54642 -0.00356 -0.03346 -0.01090 -0.04258 -1.58900 D25 1.56587 -0.00390 -0.02975 -0.04057 -0.06825 1.49762 D26 3.12142 -0.00167 0.00272 -0.03871 -0.03622 3.08520 D27 -0.02283 -0.00124 0.00295 -0.03379 -0.03106 -0.05389 D28 0.00803 -0.00109 -0.00084 -0.00948 -0.01011 -0.00208 D29 -3.13622 -0.00067 -0.00061 -0.00456 -0.00495 -3.14117 Item Value Threshold Converged? Maximum Force 0.047781 0.000450 NO RMS Force 0.012094 0.000300 NO Maximum Displacement 0.375817 0.001800 NO RMS Displacement 0.139755 0.001200 NO Predicted change in Energy=-1.382888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496605 0.453483 0.372049 2 6 0 -2.665437 -0.153102 0.457190 3 6 0 -0.415765 0.265356 -0.677890 4 6 0 1.168276 0.324105 -0.326803 5 6 0 1.712645 0.503899 1.088658 6 6 0 2.835515 -0.076742 1.473880 7 1 0 -1.305910 1.234618 1.080639 8 1 0 -2.969055 -0.940653 -0.208461 9 1 0 -3.367307 0.133493 1.215972 10 1 0 -0.559892 -0.693683 -1.162503 11 1 0 -0.591949 1.016232 -1.441165 12 1 0 1.537766 -0.616547 -0.706751 13 1 0 1.556159 1.112091 -0.959078 14 1 0 1.207604 1.151923 1.776148 15 1 0 3.243641 0.091185 2.451647 16 1 0 3.387516 -0.736479 0.829360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319607 0.000000 3 C 1.518545 2.554318 0.000000 4 C 2.758029 3.942046 1.623545 0.000000 5 C 3.288671 4.471913 2.776279 1.527152 0.000000 6 C 4.501381 5.594637 3.913818 2.486529 1.321506 7 H 1.071745 2.040287 2.196418 2.988565 3.105750 8 H 2.109198 1.074947 2.862536 4.327946 5.068289 9 H 2.077048 1.072618 3.509374 4.794580 5.095029 10 H 2.132668 2.710895 1.084149 2.172752 3.415604 11 H 2.103054 3.044741 1.085101 2.195275 3.460295 12 H 3.393550 4.385939 2.143564 1.079680 2.123552 13 H 3.394853 4.629082 2.164373 1.082195 2.141870 14 H 3.126029 4.294553 3.073049 2.260361 1.071282 15 H 5.189019 6.241374 4.818256 3.475799 2.090938 16 H 5.047750 6.092379 4.211938 2.717826 2.100230 6 7 8 9 10 6 C 0.000000 7 H 4.361846 0.000000 8 H 6.104886 3.026489 0.000000 9 H 6.211740 2.340973 1.827951 0.000000 10 H 4.342801 3.050668 2.602932 3.771332 0.000000 11 H 4.630290 2.630005 3.316563 3.942362 1.732770 12 H 2.594358 3.835110 4.545852 5.321576 2.147983 13 H 2.994889 3.516659 5.025410 5.470742 2.789243 14 H 2.061814 2.609276 5.075630 4.720255 3.894351 15 H 1.072751 4.887281 6.836553 6.725572 5.305183 16 H 1.074879 5.096725 6.443970 6.821580 4.421694 11 12 13 14 15 11 H 0.000000 12 H 2.782268 0.000000 13 H 2.203625 1.747054 0.000000 14 H 3.688889 3.066150 2.757632 0.000000 15 H 5.542693 3.658739 3.939910 2.393097 0.000000 16 H 4.905448 2.407404 3.157466 3.035537 1.826894 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 1.658171 -0.310447 -0.273847 2 6 0 2.798229 -0.628341 0.309741 3 6 0 0.797158 0.919185 -0.044407 4 6 0 -0.825313 0.873715 -0.082047 5 6 0 -1.629000 -0.409424 -0.281633 6 6 0 -2.796280 -0.590431 0.310881 7 1 0 1.326725 -0.951634 -1.066096 8 1 0 3.232563 -0.050702 1.105478 9 1 0 3.340596 -1.498479 -0.005230 10 1 0 1.043116 1.344952 0.921826 11 1 0 1.103683 1.653471 -0.782181 12 1 0 -1.103697 1.293731 0.872835 13 1 0 -1.097889 1.586326 -0.849533 14 1 0 -1.271437 -1.163899 -0.952870 15 1 0 -3.383558 -1.469712 0.129875 16 1 0 -3.207892 0.130403 0.993770 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6454603 1.5234204 1.3759718 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 210.5576859694 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.023633 0.000566 -0.001299 Ang= -2.71 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=4722266. 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) = -231.670737125 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0024 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 0.008175734 0.006073862 0.007459496 2 6 0.007699551 -0.002347078 -0.004627315 3 6 0.004288932 -0.007405914 0.001269263 4 6 -0.021190038 -0.001011212 -0.001607262 5 6 -0.001160787 -0.006385899 -0.005841373 6 6 -0.006018660 0.002378606 0.000161453 7 1 0.002611860 0.003272239 0.002890697 8 1 0.000906913 0.000126633 -0.000101712 9 1 -0.001163829 -0.001126536 -0.000144698 10 1 -0.003627965 0.000507281 0.000112327 11 1 0.001394141 0.001371994 0.000227958 12 1 0.007468324 0.001087551 -0.000435066 13 1 0.004454998 0.001134943 0.001689167 14 1 -0.004216871 0.002617763 -0.001747240 15 1 0.000647546 -0.000370508 0.000288202 16 1 -0.000269847 0.000076273 0.000406103 ------------------------------------------------------------------- Cartesian Forces: Max 0.021190038 RMS 0.004671751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029727931 RMS 0.007253838 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= -1.72D-02 DEPred=-1.38D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.4270D+00 1.1606D+00 Trust test= 1.24D+00 RLast= 3.87D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.01212 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02712 0.02974 Eigenvalues --- 0.02982 0.05149 0.05488 0.10675 0.13208 Eigenvalues --- 0.13716 0.13999 0.14933 0.15714 0.15976 Eigenvalues --- 0.16000 0.16061 0.16127 0.16691 0.21663 Eigenvalues --- 0.22191 0.25737 0.28512 0.28516 0.33266 Eigenvalues --- 0.37148 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37809 0.45023 Eigenvalues --- 0.53927 0.60895 RFO step: Lambda=-8.81540380D-03 EMin= 2.36477677D-03 Quartic linear search produced a step of 0.59867. Iteration 1 RMS(Cart)= 0.21788953 RMS(Int)= 0.00796505 Iteration 2 RMS(Cart)= 0.01497021 RMS(Int)= 0.00077672 Iteration 3 RMS(Cart)= 0.00006377 RMS(Int)= 0.00077506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49370 -0.00537 0.01075 -0.01198 -0.00123 2.49247 R2 2.86964 -0.00845 -0.00608 -0.02450 -0.03058 2.83906 R3 2.02530 0.00476 -0.01064 -0.00180 -0.01244 2.01286 R4 2.03136 -0.00029 -0.00482 0.00032 -0.00450 2.02685 R5 2.02695 0.00036 0.00398 -0.00041 0.00358 2.03053 R6 3.06806 -0.02134 -0.06527 -0.04308 -0.10835 2.95971 R7 2.04874 -0.00002 -0.00513 -0.00043 -0.00556 2.04319 R8 2.05054 0.00056 -0.00216 0.00049 -0.00167 2.04887 R9 2.88590 -0.01037 -0.00565 -0.03011 -0.03576 2.85014 R10 2.04030 0.00176 0.00521 0.00338 0.00859 2.04889 R11 2.04505 0.00144 -0.00018 0.00419 0.00401 2.04906 R12 2.49728 -0.00546 0.01158 -0.01216 -0.00058 2.49670 R13 2.02443 0.00245 0.01258 -0.00696 0.00563 2.03005 R14 2.02720 0.00045 -0.00377 0.00347 -0.00031 2.02690 R15 2.03123 -0.00043 0.00471 -0.00499 -0.00028 2.03095 A1 2.23712 -0.01435 -0.03341 -0.02964 -0.06327 2.17384 A2 2.03753 0.00889 0.01503 0.01587 0.03068 2.06821 A3 2.00510 0.00550 0.01726 0.01763 0.03468 2.03978 A4 2.14957 -0.00221 -0.01519 -0.01688 -0.03213 2.11744 A5 2.09718 0.00270 0.01903 0.01420 0.03317 2.13035 A6 2.03643 -0.00049 -0.00383 0.00272 -0.00118 2.03526 A7 2.14176 -0.02708 -0.04232 -0.05028 -0.09234 2.04942 A8 1.90078 0.00558 0.02276 -0.02593 -0.00279 1.89799 A9 1.85986 0.00892 0.04680 -0.01172 0.03364 1.89350 A10 1.83214 0.01124 0.00796 0.04588 0.05366 1.88580 A11 1.86031 0.00639 -0.02604 0.03740 0.01172 1.87203 A12 1.85055 -0.00286 -0.00664 0.01390 0.00546 1.85601 A13 2.15613 -0.02973 -0.05278 -0.05118 -0.10237 2.05376 A14 1.79904 0.01382 -0.00967 0.06041 0.05279 1.85184 A15 1.82317 0.01275 -0.00451 0.03829 0.03380 1.85698 A16 1.88258 0.00488 0.05642 -0.02156 0.03579 1.91837 A17 1.90502 0.00487 0.04267 -0.02481 0.01684 1.92185 A18 1.88190 -0.00472 -0.03913 0.00939 -0.03274 1.84917 A19 2.11921 0.00606 -0.02631 0.01994 -0.00653 2.11268 A20 2.09206 -0.00774 -0.00235 -0.01992 -0.02243 2.06963 A21 2.07064 0.00171 0.02810 0.00197 0.02991 2.10055 A22 2.11785 0.00082 -0.00687 0.00904 0.00213 2.11998 A23 2.13087 -0.00031 0.01021 -0.01140 -0.00122 2.12964 A24 2.03446 -0.00051 -0.00334 0.00240 -0.00097 2.03349 D1 0.07980 -0.00040 0.02160 -0.03006 -0.00847 0.07133 D2 -3.05987 -0.00076 0.02535 -0.05440 -0.02905 -3.08892 D3 3.12717 0.00076 0.00422 0.02392 0.02814 -3.12787 D4 -0.01250 0.00039 0.00797 -0.00042 0.00756 -0.00494 D5 -2.50747 0.00053 0.03587 0.12632 0.16119 -2.34628 D6 -0.36075 -0.00005 0.03591 0.12559 0.16129 -0.19946 D7 1.62851 0.00382 0.05917 0.12338 0.18376 1.81227 D8 0.72688 -0.00078 0.05300 0.07320 0.12519 0.85207 D9 2.87359 -0.00137 0.05304 0.07247 0.12530 2.99888 D10 -1.42033 0.00251 0.07629 0.07026 0.14776 -1.27257 D11 0.05383 -0.00084 0.00072 0.01355 0.01369 0.06751 D12 2.18533 -0.00178 0.03424 0.00446 0.03737 2.22271 D13 -2.13245 0.00283 -0.01459 0.05119 0.03590 -2.09655 D14 -2.12402 0.00128 -0.00698 0.04469 0.03852 -2.08550 D15 0.00748 0.00034 0.02654 0.03559 0.06221 0.06969 D16 1.97289 0.00495 -0.02229 0.08233 0.06073 2.03362 D17 2.20083 -0.00298 0.00778 -0.00603 0.00238 2.20321 D18 -1.95085 -0.00392 0.04130 -0.01512 0.02607 -1.92478 D19 0.01455 0.00069 -0.00753 0.03162 0.02459 0.03915 D20 2.54426 0.00009 -0.01977 -0.08144 -0.10163 2.44263 D21 -0.65230 0.00079 -0.03513 -0.03847 -0.07416 -0.72646 D22 0.45122 -0.00172 -0.02351 -0.10797 -0.12983 0.32139 D23 -2.74535 -0.00102 -0.03887 -0.06501 -0.10236 -2.84770 D24 -1.58900 -0.00143 -0.02549 -0.09387 -0.12038 -1.70939 D25 1.49762 -0.00073 -0.04086 -0.05090 -0.09291 1.40471 D26 3.08520 0.00024 -0.02168 0.04217 0.02059 3.10579 D27 -0.05389 0.00001 -0.01859 0.02352 0.00502 -0.04887 D28 -0.00208 -0.00015 -0.00605 0.00040 -0.00574 -0.00782 D29 -3.14117 -0.00039 -0.00296 -0.01825 -0.02131 3.12071 Item Value Threshold Converged? Maximum Force 0.029728 0.000450 NO RMS Force 0.007254 0.000300 NO Maximum Displacement 0.674871 0.001800 NO RMS Displacement 0.223810 0.001200 NO Predicted change in Energy=-8.376593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336979 0.530936 0.381009 2 6 0 -2.407736 -0.206029 0.604633 3 6 0 -0.379502 0.319373 -0.757225 4 6 0 1.151420 0.361315 -0.429299 5 6 0 1.554177 0.521286 1.015327 6 6 0 2.573999 -0.152392 1.517011 7 1 0 -1.154343 1.367458 1.014605 8 1 0 -2.628617 -1.065668 0.002449 9 1 0 -3.092103 0.010177 1.404302 10 1 0 -0.596651 -0.632579 -1.221598 11 1 0 -0.568023 1.076225 -1.510324 12 1 0 1.570023 -0.555022 -0.830099 13 1 0 1.569998 1.165346 -1.024337 14 1 0 1.009410 1.216556 1.626767 15 1 0 2.886515 -0.019661 2.534441 16 1 0 3.125612 -0.868141 0.935228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318957 0.000000 3 C 1.502364 2.498888 0.000000 4 C 2.622499 3.749465 1.566211 0.000000 5 C 2.959939 4.049002 2.630936 1.508227 0.000000 6 C 4.129551 5.064879 3.757377 2.464904 1.321199 7 H 1.065161 2.053030 2.199601 2.900643 2.837621 8 H 2.088248 1.072564 2.748447 4.063418 4.586950 9 H 2.097327 1.074511 3.482242 4.636041 4.690464 10 H 2.114285 2.607124 1.081207 2.161323 3.310785 11 H 2.113238 3.082493 1.084216 2.153183 3.345236 12 H 3.331178 4.242973 2.137878 1.084225 2.136420 13 H 3.290591 4.511827 2.141861 1.084317 2.138993 14 H 2.743634 3.839973 2.901281 2.231370 1.074258 15 H 4.772665 5.638084 4.649395 3.455351 2.091759 16 H 4.709490 5.582618 4.069448 2.696466 2.099126 6 7 8 9 10 6 C 0.000000 7 H 4.057449 0.000000 8 H 5.495015 3.019610 0.000000 9 H 5.669554 2.397704 1.826870 0.000000 10 H 4.217059 3.051519 2.411377 3.679098 0.000000 11 H 4.532832 2.608420 3.335001 4.000311 1.733261 12 H 2.584378 3.810648 4.310739 5.200713 2.203126 13 H 3.033628 3.408837 4.864163 5.382183 2.822378 14 H 2.081827 2.253740 4.591535 4.281034 3.756583 15 H 1.072589 4.534594 6.158068 6.084569 5.159064 16 H 1.074730 4.829308 5.832687 6.296939 4.308437 11 12 13 14 15 11 H 0.000000 12 H 2.773971 0.000000 13 H 2.194371 1.731299 0.000000 14 H 3.514162 3.080417 2.710209 0.000000 15 H 5.430924 3.652383 3.975218 2.423969 0.000000 16 H 4.837792 2.373664 3.224112 3.049999 1.826080 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 1.502543 -0.256712 -0.358201 2 6 0 2.517255 -0.762859 0.315462 3 6 0 0.775324 1.003588 0.015824 4 6 0 -0.790117 0.971090 -0.020991 5 6 0 -1.456069 -0.343683 -0.341348 6 6 0 -2.547467 -0.727943 0.296429 7 1 0 1.199972 -0.737857 -1.259044 8 1 0 2.851684 -0.322238 1.234377 9 1 0 3.039242 -1.642116 -0.014703 10 1 0 1.080952 1.299141 1.009931 11 1 0 1.096377 1.796440 -0.650385 12 1 0 -1.121150 1.326190 0.948475 13 1 0 -1.095260 1.727494 -0.735472 14 1 0 -1.039023 -0.954661 -1.120327 15 1 0 -3.044962 -1.646130 0.051725 16 1 0 -2.976645 -0.147145 1.092372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2797009 1.8180204 1.5787566 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 216.0347939086 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= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998852 -0.047857 0.001973 0.000121 Ang= -5.49 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=4722584. 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) = -231.679389362 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.007013252 -0.003898593 0.001345380 2 6 0.004841695 0.000044344 0.000514723 3 6 -0.000922819 -0.001851920 -0.002994671 4 6 -0.006223585 0.000468879 -0.008900794 5 6 0.008500073 -0.009934272 -0.002533070 6 6 -0.006222869 0.004337336 0.004385881 7 1 0.001595665 0.007186343 0.003315696 8 1 -0.001744745 -0.001060884 -0.000874973 9 1 0.000938110 -0.000085470 -0.000744262 10 1 -0.002093958 -0.001459246 -0.000361898 11 1 -0.002361989 0.001449418 -0.000214139 12 1 0.004579081 0.001190379 0.004147553 13 1 0.003682564 0.002650577 0.003681141 14 1 0.001650068 0.000547816 -0.001546582 15 1 0.000992340 -0.000407787 0.000693609 16 1 -0.000196379 0.000823079 0.000086408 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934272 RMS 0.003659707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011185078 RMS 0.002936611 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.65D-03 DEPred=-8.38D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 1.9518D+00 1.5731D+00 Trust test= 1.03D+00 RLast= 5.24D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00248 0.01237 0.01273 Eigenvalues --- 0.02681 0.02682 0.02692 0.02714 0.03444 Eigenvalues --- 0.03458 0.05231 0.05580 0.09991 0.12248 Eigenvalues --- 0.13294 0.13653 0.14730 0.15848 0.15990 Eigenvalues --- 0.16001 0.16071 0.16171 0.16723 0.21948 Eigenvalues --- 0.23993 0.25228 0.28507 0.30552 0.32052 Eigenvalues --- 0.37141 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.38039 0.41817 Eigenvalues --- 0.53948 0.57798 RFO step: Lambda=-3.52818254D-03 EMin= 2.33344075D-03 Quartic linear search produced a step of 0.12265. Iteration 1 RMS(Cart)= 0.15408571 RMS(Int)= 0.00731284 Iteration 2 RMS(Cart)= 0.01149715 RMS(Int)= 0.00025425 Iteration 3 RMS(Cart)= 0.00005114 RMS(Int)= 0.00025024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49247 -0.00285 -0.00015 -0.00149 -0.00164 2.49083 R2 2.83906 0.00388 -0.00375 0.01708 0.01333 2.85239 R3 2.01286 0.00789 -0.00153 0.01782 0.01629 2.02916 R4 2.02685 0.00170 -0.00055 0.00357 0.00301 2.02987 R5 2.03053 -0.00117 0.00044 -0.00232 -0.00188 2.02865 R6 2.95971 0.00660 -0.01329 0.01716 0.00387 2.96358 R7 2.04319 0.00186 -0.00068 0.00386 0.00318 2.04636 R8 2.04887 0.00157 -0.00021 0.00364 0.00344 2.05231 R9 2.85014 0.00181 -0.00439 0.01069 0.00630 2.85643 R10 2.04889 -0.00077 0.00105 -0.00138 -0.00033 2.04856 R11 2.04906 0.00137 0.00049 0.00326 0.00376 2.05282 R12 2.49670 -0.00465 -0.00007 -0.00478 -0.00486 2.49185 R13 2.03005 -0.00136 0.00069 -0.00109 -0.00040 2.02966 R14 2.02690 0.00090 -0.00004 0.00130 0.00126 2.02816 R15 2.03095 -0.00070 -0.00003 -0.00046 -0.00049 2.03045 A1 2.17384 -0.00128 -0.00776 -0.00356 -0.01134 2.16251 A2 2.06821 0.00183 0.00376 0.00600 0.00974 2.07795 A3 2.03978 -0.00053 0.00425 -0.00244 0.00179 2.04158 A4 2.11744 0.00172 -0.00394 0.00784 0.00380 2.12124 A5 2.13035 -0.00112 0.00407 -0.00365 0.00033 2.13068 A6 2.03526 -0.00059 -0.00014 -0.00377 -0.00401 2.03125 A7 2.04942 -0.00540 -0.01133 -0.01549 -0.02680 2.02262 A8 1.89799 0.00099 -0.00034 -0.00121 -0.00149 1.89650 A9 1.89350 -0.00046 0.00413 -0.00164 0.00260 1.89611 A10 1.88580 0.00212 0.00658 0.00190 0.00821 1.89401 A11 1.87203 0.00388 0.00144 0.01800 0.01938 1.89141 A12 1.85601 -0.00078 0.00067 -0.00013 0.00030 1.85631 A13 2.05376 -0.00524 -0.01256 -0.01616 -0.02845 2.02531 A14 1.85184 0.00582 0.00648 0.02553 0.03154 1.88337 A15 1.85698 0.00560 0.00415 0.03383 0.03745 1.89443 A16 1.91837 -0.00273 0.00439 -0.02544 -0.02064 1.89773 A17 1.92185 -0.00219 0.00207 -0.01919 -0.01683 1.90503 A18 1.84917 -0.00046 -0.00402 0.00621 0.00093 1.85010 A19 2.11268 0.01119 -0.00080 0.03907 0.03818 2.15086 A20 2.06963 -0.00597 -0.00275 -0.02072 -0.02356 2.04606 A21 2.10055 -0.00522 0.00367 -0.01902 -0.01545 2.08510 A22 2.11998 0.00136 0.00026 0.00551 0.00572 2.12571 A23 2.12964 -0.00088 -0.00015 -0.00246 -0.00266 2.12698 A24 2.03349 -0.00047 -0.00012 -0.00283 -0.00300 2.03049 D1 0.07133 -0.00094 -0.00104 -0.02148 -0.02252 0.04881 D2 -3.08892 -0.00027 -0.00356 0.00673 0.00316 -3.08576 D3 -3.12787 -0.00056 0.00345 -0.02158 -0.01812 3.13720 D4 -0.00494 0.00012 0.00093 0.00663 0.00757 0.00263 D5 -2.34628 0.00149 0.01977 0.15539 0.17505 -2.17123 D6 -0.19946 0.00118 0.01978 0.14545 0.16535 -0.03411 D7 1.81227 0.00054 0.02254 0.14378 0.16630 1.97857 D8 0.85207 0.00104 0.01536 0.15522 0.17047 1.02254 D9 2.99888 0.00073 0.01537 0.14529 0.16078 -3.12352 D10 -1.27257 0.00009 0.01812 0.14361 0.16172 -1.11084 D11 0.06751 0.00060 0.00168 0.05358 0.05526 0.12278 D12 2.22271 -0.00188 0.00458 0.02960 0.03365 2.25636 D13 -2.09655 0.00259 0.00440 0.06250 0.06735 -2.02920 D14 -2.08550 0.00145 0.00472 0.06495 0.06984 -2.01566 D15 0.06969 -0.00104 0.00763 0.04097 0.04823 0.11793 D16 2.03362 0.00343 0.00745 0.07387 0.08193 2.11555 D17 2.20321 -0.00061 0.00029 0.05522 0.05544 2.25865 D18 -1.92478 -0.00310 0.00320 0.03124 0.03383 -1.89095 D19 0.03915 0.00137 0.00302 0.06414 0.06753 0.10667 D20 2.44263 -0.00078 -0.01247 -0.13147 -0.14393 2.29870 D21 -0.72646 -0.00094 -0.00910 -0.15957 -0.16867 -0.89513 D22 0.32139 -0.00246 -0.01592 -0.13265 -0.14867 0.17272 D23 -2.84770 -0.00261 -0.01255 -0.16076 -0.17341 -3.02111 D24 -1.70939 0.00099 -0.01477 -0.11399 -0.12866 -1.83805 D25 1.40471 0.00083 -0.01140 -0.14210 -0.15340 1.25131 D26 3.10579 -0.00019 0.00252 -0.02428 -0.02175 3.08403 D27 -0.04887 0.00030 0.00062 -0.00398 -0.00336 -0.05223 D28 -0.00782 -0.00003 -0.00070 0.00432 0.00361 -0.00421 D29 3.12071 0.00047 -0.00261 0.02463 0.02201 -3.14047 Item Value Threshold Converged? Maximum Force 0.011185 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.458328 0.001800 NO RMS Displacement 0.155393 0.001200 NO Predicted change in Energy=-2.760628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311066 0.583054 0.349917 2 6 0 -2.254008 -0.265541 0.707840 3 6 0 -0.378627 0.362732 -0.816429 4 6 0 1.153834 0.419280 -0.488098 5 6 0 1.515490 0.521979 0.975962 6 6 0 2.419658 -0.245331 1.552589 7 1 0 -1.217270 1.512342 0.879670 8 1 0 -2.386080 -1.204425 0.202993 9 1 0 -2.934045 -0.056389 1.511733 10 1 0 -0.600042 -0.600010 -1.259993 11 1 0 -0.593227 1.106905 -1.577762 12 1 0 1.615915 -0.471015 -0.899220 13 1 0 1.590989 1.257746 -1.022819 14 1 0 1.036137 1.294675 1.547575 15 1 0 2.695942 -0.118051 2.581833 16 1 0 2.923601 -1.028772 1.017100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318091 0.000000 3 C 1.509420 2.497034 0.000000 4 C 2.608605 3.675953 1.568259 0.000000 5 C 2.895700 3.860206 2.612605 1.511560 0.000000 6 C 4.006363 4.749438 3.716502 2.491670 1.318629 7 H 1.073784 2.065241 2.213974 2.947492 2.908276 8 H 2.091011 1.074159 2.743186 3.955378 4.335920 9 H 2.095892 1.073517 3.482264 4.575624 4.518840 10 H 2.120615 2.592266 1.082887 2.170450 3.276252 11 H 2.122654 3.140984 1.086036 2.170811 3.363084 12 H 3.352406 4.195374 2.163374 1.084051 2.124248 13 H 3.280478 4.483256 2.173255 1.086304 2.131239 14 H 2.729496 3.736909 2.908366 2.219039 1.074048 15 H 4.639947 5.294867 4.607854 3.477254 2.093305 16 H 4.579904 5.242690 4.025274 2.737618 2.095065 6 7 8 9 10 6 C 0.000000 7 H 4.095055 0.000000 8 H 5.082951 3.033947 0.000000 9 H 5.357191 2.409924 1.825118 0.000000 10 H 4.141860 3.069391 2.386541 3.664091 0.000000 11 H 4.550288 2.567642 3.424567 4.046932 1.736255 12 H 2.590039 3.889100 4.215297 5.165921 2.248836 13 H 3.094940 3.401559 4.835492 5.350405 2.882382 14 H 2.070210 2.360365 4.445782 4.193924 3.761563 15 H 1.073255 4.568235 5.715421 5.731114 5.084823 16 H 1.074470 4.860346 5.374602 5.958373 4.217233 11 12 13 14 15 11 H 0.000000 12 H 2.798314 0.000000 13 H 2.258654 1.733354 0.000000 14 H 3.529564 3.072558 2.629857 0.000000 15 H 5.442553 3.661799 4.013384 2.412558 0.000000 16 H 4.864413 2.386088 3.341450 3.040120 1.824727 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 1.484077 -0.185641 -0.410062 2 6 0 2.338296 -0.889871 0.305292 3 6 0 0.786864 1.055129 0.092664 4 6 0 -0.779694 1.036411 0.022087 5 6 0 -1.410083 -0.276225 -0.383388 6 6 0 -2.410659 -0.830568 0.272610 7 1 0 1.297028 -0.470696 -1.428280 8 1 0 2.558195 -0.637860 1.326052 9 1 0 2.855835 -1.739329 -0.098459 10 1 0 1.082838 1.226673 1.120096 11 1 0 1.144890 1.908720 -0.475380 12 1 0 -1.160707 1.319199 0.996780 13 1 0 -1.103940 1.814240 -0.663409 14 1 0 -1.042950 -0.741845 -1.278927 15 1 0 -2.875183 -1.737139 -0.065360 16 1 0 -2.808803 -0.397370 1.171670 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4167891 1.9817285 1.6711110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0553434415 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= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999008 -0.044357 0.003273 0.002213 Ang= -5.10 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=4722698. 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) = -231.682290074 A.U. after 13 cycles NFock= 13 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 -0.004214829 -0.001784344 -0.000227054 2 6 0.001948070 0.001229758 -0.000634290 3 6 -0.000420545 -0.000868748 -0.001152366 4 6 0.000282614 -0.000331098 -0.002551276 5 6 0.004473854 -0.003242950 -0.000785866 6 6 -0.002544499 0.001999867 0.000318924 7 1 0.000827180 0.001642837 -0.000259242 8 1 -0.000454506 -0.000310949 0.000077443 9 1 0.000884206 -0.000177105 0.000479415 10 1 -0.000816944 -0.000690848 0.000858021 11 1 -0.000362157 0.000548710 0.000707495 12 1 0.001025958 0.000376487 0.001004300 13 1 -0.000271225 0.001640213 0.002498507 14 1 0.000113103 0.000459908 -0.000675000 15 1 -0.000470565 -0.000524680 0.000318237 16 1 0.000000285 0.000032941 0.000022752 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473854 RMS 0.001425207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322137 RMS 0.001051826 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.90D-03 DEPred=-2.76D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.6456D+00 1.7739D+00 Trust test= 1.05D+00 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00238 0.00321 0.01241 0.01352 Eigenvalues --- 0.02677 0.02681 0.02686 0.02830 0.03582 Eigenvalues --- 0.03658 0.05222 0.05515 0.09831 0.11863 Eigenvalues --- 0.13134 0.13423 0.14964 0.15840 0.15992 Eigenvalues --- 0.16000 0.16110 0.16120 0.16830 0.21697 Eigenvalues --- 0.22473 0.25404 0.28514 0.29107 0.31077 Eigenvalues --- 0.37150 0.37216 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.38032 0.39670 Eigenvalues --- 0.53912 0.55379 RFO step: Lambda=-1.73800207D-03 EMin= 1.87981503D-03 Quartic linear search produced a step of 0.70736. Iteration 1 RMS(Cart)= 0.20609317 RMS(Int)= 0.01476230 Iteration 2 RMS(Cart)= 0.02314091 RMS(Int)= 0.00037846 Iteration 3 RMS(Cart)= 0.00028424 RMS(Int)= 0.00033237 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49083 -0.00220 -0.00116 -0.00285 -0.00401 2.48682 R2 2.85239 0.00028 0.00943 -0.00305 0.00638 2.85877 R3 2.02916 0.00137 0.01153 -0.00188 0.00965 2.03881 R4 2.02987 0.00029 0.00213 -0.00079 0.00134 2.03121 R5 2.02865 -0.00024 -0.00133 0.00030 -0.00103 2.02763 R6 2.96358 0.00260 0.00274 0.00182 0.00456 2.96814 R7 2.04636 0.00043 0.00225 -0.00051 0.00174 2.04810 R8 2.05231 -0.00005 0.00243 -0.00216 0.00028 2.05259 R9 2.85643 -0.00049 0.00446 -0.00453 -0.00008 2.85636 R10 2.04856 -0.00025 -0.00023 -0.00039 -0.00062 2.04793 R11 2.05282 -0.00007 0.00266 -0.00208 0.00057 2.05339 R12 2.49185 -0.00266 -0.00343 -0.00292 -0.00636 2.48549 R13 2.02966 -0.00008 -0.00028 0.00206 0.00178 2.03143 R14 2.02816 0.00012 0.00089 -0.00072 0.00017 2.02833 R15 2.03045 -0.00004 -0.00035 0.00082 0.00048 2.03093 A1 2.16251 0.00153 -0.00802 0.01724 0.00876 2.17126 A2 2.07795 0.00048 0.00689 0.00222 0.00864 2.08659 A3 2.04158 -0.00198 0.00127 -0.01706 -0.01626 2.02532 A4 2.12124 0.00084 0.00269 0.00403 0.00654 2.12778 A5 2.13068 -0.00073 0.00023 -0.00436 -0.00431 2.12636 A6 2.03125 -0.00010 -0.00283 0.00060 -0.00241 2.02884 A7 2.02262 -0.00159 -0.01895 -0.00947 -0.02847 1.99415 A8 1.89650 0.00028 -0.00105 0.00570 0.00472 1.90122 A9 1.89611 -0.00052 0.00184 -0.00804 -0.00612 1.88998 A10 1.89401 0.00069 0.00581 0.00622 0.01183 1.90584 A11 1.89141 0.00107 0.01371 -0.00379 0.00963 1.90104 A12 1.85631 0.00020 0.00021 0.01120 0.01118 1.86749 A13 2.02531 -0.00167 -0.02012 -0.01106 -0.03102 1.99429 A14 1.88337 0.00139 0.02231 0.00019 0.02171 1.90508 A15 1.89443 0.00134 0.02649 -0.00338 0.02232 1.91675 A16 1.89773 -0.00054 -0.01460 0.00550 -0.00873 1.88901 A17 1.90503 -0.00069 -0.01190 -0.00282 -0.01433 1.89070 A18 1.85010 0.00037 0.00066 0.01399 0.01331 1.86341 A19 2.15086 0.00332 0.02700 0.00186 0.02843 2.17929 A20 2.04606 -0.00228 -0.01667 -0.00563 -0.02273 2.02333 A21 2.08510 -0.00101 -0.01093 0.00683 -0.00453 2.08057 A22 2.12571 0.00008 0.00405 -0.00298 0.00093 2.12664 A23 2.12698 -0.00003 -0.00188 0.00237 0.00035 2.12733 A24 2.03049 -0.00005 -0.00212 0.00079 -0.00147 2.02901 D1 0.04881 -0.00040 -0.01593 -0.02109 -0.03725 0.01156 D2 -3.08576 -0.00112 0.00224 -0.06884 -0.06683 3.13059 D3 3.13720 0.00022 -0.01282 0.03377 0.02118 -3.12481 D4 0.00263 -0.00050 0.00535 -0.01398 -0.00840 -0.00578 D5 -2.17123 0.00073 0.12382 0.05778 0.18150 -1.98973 D6 -0.03411 0.00073 0.11696 0.06378 0.18066 0.14655 D7 1.97857 0.00085 0.11763 0.07578 0.19313 2.17169 D8 1.02254 0.00005 0.12059 0.00346 0.12426 1.14680 D9 -3.12352 0.00005 0.11373 0.00946 0.12342 -3.00010 D10 -1.11084 0.00017 0.11440 0.02146 0.13588 -0.97496 D11 0.12278 0.00065 0.03909 0.14208 0.18118 0.30396 D12 2.25636 -0.00014 0.02380 0.14179 0.16507 2.42143 D13 -2.02920 0.00169 0.04764 0.15654 0.20476 -1.82444 D14 -2.01566 0.00085 0.04940 0.13635 0.18586 -1.82980 D15 0.11793 0.00007 0.03412 0.13606 0.16975 0.28767 D16 2.11555 0.00190 0.05795 0.15081 0.20944 2.32499 D17 2.25865 -0.00031 0.03921 0.12190 0.16097 2.41962 D18 -1.89095 -0.00109 0.02393 0.12161 0.14486 -1.74609 D19 0.10667 0.00074 0.04777 0.13636 0.18455 0.29122 D20 2.29870 -0.00083 -0.10181 -0.13276 -0.23451 2.06419 D21 -0.89513 -0.00021 -0.11931 -0.06420 -0.18362 -1.07875 D22 0.17272 -0.00105 -0.10516 -0.12956 -0.23485 -0.06213 D23 -3.02111 -0.00043 -0.12266 -0.06100 -0.18396 3.07811 D24 -1.83805 -0.00083 -0.09101 -0.14763 -0.23833 -2.07638 D25 1.25131 -0.00020 -0.10851 -0.07907 -0.18744 1.06387 D26 3.08403 0.00096 -0.01539 0.07060 0.05533 3.13937 D27 -0.05223 0.00032 -0.00238 0.02955 0.02730 -0.02493 D28 -0.00421 0.00035 0.00256 0.00094 0.00337 -0.00084 D29 -3.14047 -0.00029 0.01557 -0.04012 -0.02467 3.11805 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.623004 0.001800 NO RMS Displacement 0.214659 0.001200 NO Predicted change in Energy=-1.880974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295869 0.632749 0.268904 2 6 0 -2.058392 -0.275680 0.839070 3 6 0 -0.358018 0.358855 -0.886073 4 6 0 1.163796 0.526098 -0.535183 5 6 0 1.464095 0.519149 0.946189 6 6 0 2.220777 -0.367276 1.555782 7 1 0 -1.316698 1.648673 0.631489 8 1 0 -2.056400 -1.301642 0.518538 9 1 0 -2.702152 -0.037499 1.663761 10 1 0 -0.531563 -0.647562 -1.248897 11 1 0 -0.609029 1.036468 -1.697015 12 1 0 1.725841 -0.276133 -0.998843 13 1 0 1.538894 1.455253 -0.955528 14 1 0 1.014471 1.308734 1.520639 15 1 0 2.403570 -0.324825 2.612594 16 1 0 2.673880 -1.186183 1.027466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315969 0.000000 3 C 1.512796 2.504002 0.000000 4 C 2.589957 3.593594 1.570672 0.000000 5 C 2.844120 3.612637 2.589010 1.511519 0.000000 6 C 3.875939 4.339741 3.624928 2.507481 1.315264 7 H 1.078890 2.072760 2.210359 2.962118 3.017891 8 H 2.093465 1.074869 2.759472 3.849757 3.986484 9 H 2.091051 1.072974 3.486218 4.483141 4.264081 10 H 2.127693 2.613256 1.083806 2.181996 3.187831 11 H 2.121220 3.202205 1.086183 2.180192 3.398822 12 H 3.400585 4.206940 2.181375 1.083720 2.117577 13 H 3.195563 4.376891 2.192074 1.086608 2.120946 14 H 2.713202 3.523832 2.928867 2.204818 1.074989 15 H 4.482820 4.801761 4.509375 3.488497 2.090888 16 H 4.432024 4.822750 3.903996 2.766611 2.092449 6 7 8 9 10 6 C 0.000000 7 H 4.175176 0.000000 8 H 4.499240 3.043727 0.000000 9 H 4.935144 2.414176 1.823894 0.000000 10 H 3.939563 3.070013 2.424206 3.683369 0.000000 11 H 4.534202 2.509487 3.531334 4.102364 1.744353 12 H 2.603723 3.952202 4.202316 5.172381 2.301383 13 H 3.176988 3.272680 4.764397 5.203408 2.965584 14 H 2.065289 2.518033 4.153134 3.955517 3.726613 15 H 1.073344 4.654016 5.023005 5.201081 4.861099 16 H 1.074723 4.911000 4.758980 5.534083 3.968225 11 12 13 14 15 11 H 0.000000 12 H 2.768029 0.000000 13 H 2.310575 1.741988 0.000000 14 H 3.614303 3.060334 2.535329 0.000000 15 H 5.431538 3.674801 4.080176 2.406341 0.000000 16 H 4.810454 2.415139 3.492513 3.036688 1.824181 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 1.491828 -0.076186 -0.411597 2 6 0 2.104129 -1.032448 0.253552 3 6 0 0.780766 1.093184 0.233008 4 6 0 -0.773919 1.105624 0.009823 5 6 0 -1.348549 -0.220524 -0.432698 6 6 0 -2.234128 -0.919379 0.243521 7 1 0 1.475681 -0.104325 -1.490000 8 1 0 2.130510 -1.050172 1.327952 9 1 0 2.587769 -1.849358 -0.246471 10 1 0 0.988037 1.087715 1.296795 11 1 0 1.201483 2.010876 -0.167781 12 1 0 -1.263203 1.396347 0.932065 13 1 0 -1.033589 1.855355 -0.732600 14 1 0 -0.990921 -0.597157 -1.373893 15 1 0 -2.611723 -1.856759 -0.118154 16 1 0 -2.604800 -0.594146 1.198432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6756704 2.2323802 1.7955229 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 218.8284140494 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= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999054 -0.042549 0.008517 0.002881 Ang= -4.98 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=4722901. 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) = -231.684317031 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.001008765 0.001479601 0.000265791 2 6 0.000919167 -0.000031480 0.000491772 3 6 -0.002039182 -0.000004755 -0.000002372 4 6 0.003600072 0.000674640 0.001810465 5 6 -0.002325703 -0.000427151 0.001096840 6 6 -0.000443424 -0.001923825 -0.000472230 7 1 -0.000394948 -0.001489071 -0.001011941 8 1 -0.000198580 0.000533171 -0.000417228 9 1 -0.000741348 0.000286199 -0.000195771 10 1 0.000563322 -0.000173823 0.001521773 11 1 0.001496186 -0.000928929 -0.000636805 12 1 -0.001055711 0.000421147 -0.002041914 13 1 -0.002255283 0.000354184 0.000083876 14 1 0.000823748 0.000460275 -0.000219846 15 1 0.000349305 0.000398384 -0.000114406 16 1 0.000693613 0.000371433 -0.000158004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600072 RMS 0.001112655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928021 RMS 0.000818691 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 Update second derivatives using D2CorX and points 6 7 DE= -2.03D-03 DEPred=-1.88D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-01 DXNew= 2.9834D+00 2.5602D+00 Trust test= 1.08D+00 RLast= 8.53D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00243 0.00546 0.01256 0.01517 Eigenvalues --- 0.02663 0.02683 0.02687 0.03202 0.03786 Eigenvalues --- 0.03841 0.05246 0.05622 0.09595 0.12341 Eigenvalues --- 0.13018 0.13465 0.14926 0.15844 0.15999 Eigenvalues --- 0.16002 0.16097 0.16189 0.16786 0.21851 Eigenvalues --- 0.23713 0.25420 0.28515 0.30003 0.31445 Eigenvalues --- 0.37154 0.37215 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37257 0.38031 0.41314 Eigenvalues --- 0.54013 0.55957 RFO step: Lambda=-2.42030835D-03 EMin= 5.98777361D-04 Quartic linear search produced a step of 0.50245. Iteration 1 RMS(Cart)= 0.15272185 RMS(Int)= 0.03922471 Iteration 2 RMS(Cart)= 0.07790324 RMS(Int)= 0.00190379 Iteration 3 RMS(Cart)= 0.00380599 RMS(Int)= 0.00016150 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00016147 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48682 -0.00058 -0.00201 -0.00325 -0.00527 2.48155 R2 2.85877 -0.00089 0.00321 -0.00119 0.00201 2.86078 R3 2.03881 -0.00173 0.00485 0.00177 0.00662 2.04542 R4 2.03121 -0.00038 0.00067 -0.00001 0.00067 2.03187 R5 2.02763 0.00036 -0.00052 0.00018 -0.00034 2.02729 R6 2.96814 -0.00056 0.00229 0.00074 0.00303 2.97117 R7 2.04810 -0.00044 0.00087 0.00003 0.00091 2.04900 R8 2.05259 -0.00045 0.00014 -0.00051 -0.00037 2.05222 R9 2.85636 -0.00004 -0.00004 -0.00103 -0.00107 2.85529 R10 2.04793 0.00001 -0.00031 -0.00044 -0.00076 2.04718 R11 2.05339 -0.00051 0.00029 -0.00069 -0.00040 2.05299 R12 2.48549 0.00078 -0.00319 -0.00181 -0.00500 2.48049 R13 2.03143 -0.00012 0.00089 -0.00029 0.00061 2.03204 R14 2.02833 -0.00004 0.00008 0.00039 0.00047 2.02880 R15 2.03093 0.00009 0.00024 -0.00011 0.00013 2.03106 A1 2.17126 0.00052 0.00440 0.00265 0.00681 2.17807 A2 2.08659 -0.00022 0.00434 0.00346 0.00755 2.09414 A3 2.02532 -0.00030 -0.00817 -0.00602 -0.01443 2.01089 A4 2.12778 -0.00033 0.00329 0.00137 0.00456 2.13234 A5 2.12636 0.00012 -0.00217 -0.00135 -0.00361 2.12276 A6 2.02884 0.00022 -0.00121 0.00054 -0.00076 2.02808 A7 1.99415 0.00157 -0.01430 -0.00863 -0.02304 1.97111 A8 1.90122 0.00006 0.00237 0.00724 0.00973 1.91094 A9 1.88998 -0.00001 -0.00308 -0.00253 -0.00579 1.88419 A10 1.90584 -0.00084 0.00594 0.00318 0.00913 1.91496 A11 1.90104 -0.00136 0.00484 -0.00426 0.00022 1.90126 A12 1.86749 0.00054 0.00562 0.00588 0.01141 1.87890 A13 1.99429 0.00115 -0.01559 -0.01095 -0.02656 1.96773 A14 1.90508 -0.00142 0.01091 0.00143 0.01189 1.91697 A15 1.91675 -0.00187 0.01121 0.00036 0.01117 1.92791 A16 1.88901 0.00037 -0.00438 -0.00294 -0.00718 1.88182 A17 1.89070 0.00118 -0.00720 0.00623 -0.00082 1.88988 A18 1.86341 0.00061 0.00669 0.00704 0.01328 1.87669 A19 2.17929 -0.00193 0.01428 0.00610 0.02020 2.19948 A20 2.02333 0.00096 -0.01142 -0.00619 -0.01780 2.00553 A21 2.08057 0.00096 -0.00228 0.00007 -0.00239 2.07817 A22 2.12664 -0.00018 0.00047 0.00079 0.00116 2.12780 A23 2.12733 0.00013 0.00017 -0.00006 0.00001 2.12734 A24 2.02901 0.00006 -0.00074 -0.00013 -0.00097 2.02804 D1 0.01156 -0.00015 -0.01872 -0.00939 -0.02825 -0.01669 D2 3.13059 0.00093 -0.03358 0.02165 -0.01207 3.11852 D3 -3.12481 -0.00075 0.01064 -0.02976 -0.01898 3.13940 D4 -0.00578 0.00033 -0.00422 0.00128 -0.00280 -0.00858 D5 -1.98973 -0.00059 0.09119 -0.00637 0.08484 -1.90489 D6 0.14655 -0.00054 0.09077 -0.00278 0.08790 0.23445 D7 2.17169 0.00012 0.09703 0.00669 0.10350 2.27519 D8 1.14680 -0.00001 0.06243 0.01338 0.07602 1.22282 D9 -3.00010 0.00003 0.06201 0.01696 0.07908 -2.92102 D10 -0.97496 0.00069 0.06827 0.02643 0.09469 -0.88027 D11 0.30396 0.00143 0.09103 0.22176 0.31275 0.61671 D12 2.42143 0.00164 0.08294 0.21156 0.29425 2.71568 D13 -1.82444 0.00049 0.10288 0.22109 0.32415 -1.50029 D14 -1.82980 0.00089 0.09338 0.21597 0.30942 -1.52039 D15 0.28767 0.00111 0.08529 0.20578 0.29091 0.57858 D16 2.32499 -0.00004 0.10523 0.21531 0.32081 2.64580 D17 2.41962 0.00147 0.08088 0.20955 0.29041 2.71003 D18 -1.74609 0.00169 0.07278 0.19936 0.27191 -1.47418 D19 0.29122 0.00054 0.09273 0.20889 0.30181 0.59303 D20 2.06419 0.00017 -0.11783 -0.02701 -0.14477 1.91942 D21 -1.07875 -0.00034 -0.09226 -0.04933 -0.14162 -1.22037 D22 -0.06213 0.00095 -0.11800 -0.01938 -0.13749 -0.19962 D23 3.07811 0.00044 -0.09243 -0.04169 -0.13434 2.94377 D24 -2.07638 -0.00058 -0.11975 -0.02937 -0.14891 -2.22529 D25 1.06387 -0.00109 -0.09418 -0.05168 -0.14576 0.91811 D26 3.13937 -0.00071 0.02780 -0.01995 0.00792 -3.13589 D27 -0.02493 0.00043 0.01371 0.01295 0.02674 0.00181 D28 -0.00084 -0.00019 0.00169 0.00305 0.00466 0.00382 D29 3.11805 0.00095 -0.01240 0.03595 0.02348 3.14153 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.615369 0.001800 NO RMS Displacement 0.202857 0.001200 NO Predicted change in Energy=-2.198300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326719 0.668245 0.170017 2 6 0 -1.981591 -0.186757 0.921390 3 6 0 -0.328586 0.287805 -0.902722 4 6 0 1.154244 0.632961 -0.510119 5 6 0 1.426172 0.448086 0.964623 6 6 0 2.173470 -0.488709 1.500274 7 1 0 -1.474729 1.731830 0.305850 8 1 0 -1.863032 -1.250145 0.815313 9 1 0 -2.663350 0.140239 1.682420 10 1 0 -0.413314 -0.771865 -1.116250 11 1 0 -0.588197 0.828024 -1.808335 12 1 0 1.837363 -0.006586 -1.055928 13 1 0 1.387378 1.660862 -0.773411 14 1 0 0.947383 1.165449 1.606841 15 1 0 2.317976 -0.561824 2.561583 16 1 0 2.672734 -1.228437 0.901349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313182 0.000000 3 C 1.513860 2.506994 0.000000 4 C 2.572743 3.543249 1.572276 0.000000 5 C 2.873721 3.466661 2.567458 1.510956 0.000000 6 C 3.919113 4.206045 3.554947 2.517667 1.312616 7 H 1.082391 2.077685 2.204427 2.963919 3.239938 8 H 2.093862 1.075221 2.769740 3.795631 3.704746 9 H 2.086321 1.072795 3.486525 4.429901 4.163435 10 H 2.136049 2.637010 1.084285 2.190472 3.033483 11 H 2.117740 3.228425 1.085988 2.181631 3.448381 12 H 3.459733 4.304261 2.191227 1.083319 2.111500 13 H 3.040011 4.199524 2.201486 1.086395 2.119691 14 H 2.735547 3.298059 2.948943 2.192682 1.075310 15 H 4.529510 4.617054 4.441573 3.495302 2.089382 16 H 4.486409 4.769511 3.815964 2.786190 2.090132 6 7 8 9 10 6 C 0.000000 7 H 4.434726 0.000000 8 H 4.164409 3.050001 0.000000 9 H 4.880940 2.416801 1.823609 0.000000 10 H 3.690234 3.068787 2.461985 3.705016 0.000000 11 H 4.506383 2.464261 3.581553 4.118820 1.751917 12 H 2.622895 3.980764 4.329077 5.270344 2.377991 13 H 3.226180 3.059656 4.643616 4.975118 3.046012 14 H 2.061767 2.807132 3.789465 3.754219 3.608311 15 H 1.073594 4.973308 4.583020 5.106802 4.585905 16 H 1.074790 5.130228 4.536634 5.563913 3.715220 11 12 13 14 15 11 H 0.000000 12 H 2.673207 0.000000 13 H 2.380669 1.750053 0.000000 14 H 3.759693 3.042379 2.470755 0.000000 15 H 5.428969 3.691295 4.114429 2.402817 0.000000 16 H 4.712228 2.453914 3.578408 3.034014 1.823897 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 1.556883 0.011019 -0.348765 2 6 0 1.990655 -1.103581 0.193414 3 6 0 0.748977 1.066693 0.375537 4 6 0 -0.748961 1.124375 -0.098709 5 6 0 -1.304445 -0.237092 -0.446317 6 6 0 -2.210168 -0.898398 0.235814 7 1 0 1.760738 0.220770 -1.390887 8 1 0 1.810117 -1.346519 1.225155 9 1 0 2.542526 -1.827622 -0.374116 10 1 0 0.787822 0.882532 1.443361 11 1 0 1.214577 2.030175 0.190361 12 1 0 -1.366973 1.544169 0.685775 13 1 0 -0.846891 1.765138 -0.970538 14 1 0 -0.898328 -0.677395 -1.339342 15 1 0 -2.555053 -1.868006 -0.069996 16 1 0 -2.646168 -0.501340 1.134380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5665914 2.3151344 1.8376128 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 219.5852524464 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.016760 0.014779 0.005107 Ang= -2.63 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=4723041. 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) = -231.687124087 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.003335705 0.006364485 -0.003175207 2 6 -0.002454517 -0.001814837 0.001519488 3 6 0.000085519 0.001995886 0.001627819 4 6 0.001990086 -0.003119724 0.003955511 5 6 -0.005174168 0.005447388 0.002406379 6 6 0.003056510 -0.004064200 -0.001421627 7 1 0.000250170 -0.003867414 0.000640685 8 1 0.000687964 0.000890225 -0.000149844 9 1 -0.001049267 -0.000037644 0.000045812 10 1 0.001857116 0.000374953 0.002024714 11 1 0.002600105 -0.001728954 -0.001576112 12 1 -0.002218657 0.000618066 -0.004835564 13 1 -0.003149152 -0.000323807 -0.001241542 14 1 -0.000044923 -0.000803608 0.000557150 15 1 0.000044549 0.000453746 -0.000287198 16 1 0.000182960 -0.000384562 -0.000090465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364485 RMS 0.002410370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006096043 RMS 0.001885521 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.81D-03 DEPred=-2.20D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-01 DXNew= 4.3057D+00 2.9941D+00 Trust test= 1.28D+00 RLast= 9.98D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00244 0.00852 0.01284 0.01591 Eigenvalues --- 0.02678 0.02682 0.02874 0.03531 0.03888 Eigenvalues --- 0.04054 0.05276 0.05910 0.09392 0.12101 Eigenvalues --- 0.12853 0.13145 0.14918 0.15854 0.15997 Eigenvalues --- 0.16001 0.16111 0.16737 0.16896 0.21873 Eigenvalues --- 0.23917 0.25631 0.28514 0.30703 0.36696 Eigenvalues --- 0.37148 0.37215 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37248 0.37566 0.38074 0.48548 Eigenvalues --- 0.53918 10.40813 RFO step: Lambda=-2.85770833D-03 EMin= 1.47818436D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13276610 RMS(Int)= 0.03510738 Iteration 2 RMS(Cart)= 0.07407559 RMS(Int)= 0.00148273 Iteration 3 RMS(Cart)= 0.00283140 RMS(Int)= 0.00014860 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00014858 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48155 0.00284 0.00000 -0.00892 -0.00892 2.47263 R2 2.86078 -0.00091 0.00000 -0.00198 -0.00198 2.85880 R3 2.04542 -0.00375 0.00000 0.00369 0.00369 2.04911 R4 2.03187 -0.00079 0.00000 0.00006 0.00006 2.03194 R5 2.02729 0.00069 0.00000 0.00022 0.00022 2.02751 R6 2.97117 -0.00573 0.00000 0.00899 0.00899 2.98016 R7 2.04900 -0.00091 0.00000 0.00028 0.00028 2.04928 R8 2.05222 -0.00017 0.00000 -0.00186 -0.00186 2.05036 R9 2.85529 0.00071 0.00000 -0.00276 -0.00276 2.85253 R10 2.04718 0.00067 0.00000 -0.00150 -0.00150 2.04568 R11 2.05299 -0.00068 0.00000 -0.00189 -0.00189 2.05110 R12 2.48049 0.00399 0.00000 -0.00600 -0.00600 2.47449 R13 2.03204 -0.00018 0.00000 -0.00016 -0.00016 2.03188 R14 2.02880 -0.00031 0.00000 0.00071 0.00071 2.02951 R15 2.03106 0.00040 0.00000 -0.00009 -0.00009 2.03097 A1 2.17807 0.00005 0.00000 0.01213 0.01207 2.19014 A2 2.09414 -0.00106 0.00000 0.00788 0.00781 2.10196 A3 2.01089 0.00102 0.00000 -0.01976 -0.01982 1.99106 A4 2.13234 -0.00111 0.00000 0.00495 0.00459 2.13693 A5 2.12276 0.00081 0.00000 -0.00546 -0.00582 2.11694 A6 2.02808 0.00030 0.00000 0.00077 0.00042 2.02850 A7 1.97111 0.00302 0.00000 -0.01800 -0.01815 1.95296 A8 1.91094 0.00038 0.00000 0.01339 0.01347 1.92441 A9 1.88419 0.00034 0.00000 -0.01009 -0.01039 1.87380 A10 1.91496 -0.00213 0.00000 0.00865 0.00873 1.92370 A11 1.90126 -0.00242 0.00000 -0.00883 -0.00912 1.89214 A12 1.87890 0.00075 0.00000 0.01606 0.01611 1.89501 A13 1.96773 0.00240 0.00000 -0.02290 -0.02301 1.94471 A14 1.91697 -0.00322 0.00000 0.00337 0.00315 1.92012 A15 1.92791 -0.00341 0.00000 0.00073 0.00072 1.92863 A16 1.88182 0.00158 0.00000 -0.00808 -0.00819 1.87363 A17 1.88988 0.00200 0.00000 0.00846 0.00844 1.89831 A18 1.87669 0.00076 0.00000 0.02030 0.02028 1.89697 A19 2.19948 -0.00610 0.00000 0.01719 0.01708 2.21657 A20 2.00553 0.00385 0.00000 -0.01738 -0.01748 1.98805 A21 2.07817 0.00225 0.00000 0.00023 0.00012 2.07829 A22 2.12780 -0.00051 0.00000 0.00064 0.00019 2.12799 A23 2.12734 0.00041 0.00000 -0.00002 -0.00047 2.12687 A24 2.02804 0.00010 0.00000 -0.00043 -0.00088 2.02715 D1 -0.01669 0.00063 0.00000 -0.03177 -0.03168 -0.04837 D2 3.11852 0.00092 0.00000 0.01985 0.01993 3.13845 D3 3.13940 0.00010 0.00000 -0.05322 -0.05330 3.08610 D4 -0.00858 0.00038 0.00000 -0.00160 -0.00169 -0.01027 D5 -1.90489 -0.00084 0.00000 0.03799 0.03814 -1.86675 D6 0.23445 -0.00123 0.00000 0.04644 0.04649 0.28094 D7 2.27519 0.00007 0.00000 0.06719 0.06716 2.34236 D8 1.22282 -0.00035 0.00000 0.05871 0.05875 1.28157 D9 -2.92102 -0.00073 0.00000 0.06717 0.06710 -2.85392 D10 -0.88027 0.00056 0.00000 0.08791 0.08777 -0.79250 D11 0.61671 0.00164 0.00000 0.31140 0.31133 0.92804 D12 2.71568 0.00300 0.00000 0.28832 0.28824 3.00392 D13 -1.50029 -0.00014 0.00000 0.31583 0.31576 -1.18453 D14 -1.52039 0.00061 0.00000 0.30033 0.30034 -1.22005 D15 0.57858 0.00198 0.00000 0.27724 0.27724 0.85583 D16 2.64580 -0.00117 0.00000 0.30476 0.30476 2.95056 D17 2.71003 0.00234 0.00000 0.28112 0.28119 2.99122 D18 -1.47418 0.00370 0.00000 0.25804 0.25810 -1.21608 D19 0.59303 0.00056 0.00000 0.28555 0.28562 0.87865 D20 1.91942 0.00025 0.00000 -0.09670 -0.09665 1.82277 D21 -1.22037 0.00021 0.00000 -0.12443 -0.12429 -1.34466 D22 -0.19962 0.00168 0.00000 -0.08089 -0.08102 -0.28064 D23 2.94377 0.00164 0.00000 -0.10862 -0.10866 2.83512 D24 -2.22529 -0.00108 0.00000 -0.10488 -0.10493 -2.33022 D25 0.91811 -0.00112 0.00000 -0.13261 -0.13257 0.78554 D26 -3.13589 -0.00031 0.00000 -0.02119 -0.02125 3.12604 D27 0.00181 -0.00009 0.00000 0.03677 0.03670 0.03851 D28 0.00382 -0.00026 0.00000 0.00757 0.00764 0.01147 D29 3.14153 -0.00004 0.00000 0.06554 0.06559 -3.07606 Item Value Threshold Converged? Maximum Force 0.006096 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.607106 0.001800 NO RMS Displacement 0.194837 0.001200 NO Predicted change in Energy=-2.680340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377516 0.679735 0.078429 2 6 0 -2.003556 -0.067931 0.950863 3 6 0 -0.300267 0.205586 -0.871998 4 6 0 1.128936 0.715537 -0.442624 5 6 0 1.431836 0.362586 0.993431 6 6 0 2.227195 -0.585721 1.420937 7 1 0 -1.618072 1.732887 -0.015417 8 1 0 -1.826596 -1.125030 1.036905 9 1 0 -2.757226 0.340659 1.595975 10 1 0 -0.307739 -0.876796 -0.938220 11 1 0 -0.529806 0.613355 -1.850910 12 1 0 1.888666 0.249240 -1.056822 13 1 0 1.199455 1.792274 -0.559877 14 1 0 0.939981 0.994921 1.710607 15 1 0 2.394862 -0.757373 2.467756 16 1 0 2.787047 -1.204751 0.743859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308461 0.000000 3 C 1.512811 2.509747 0.000000 4 C 2.560289 3.516836 1.577033 0.000000 5 C 2.971578 3.462525 2.550423 1.509496 0.000000 6 C 4.049401 4.288161 3.503110 2.524342 1.309443 7 H 1.084345 2.079722 2.191573 2.960331 3.492484 8 H 2.092254 1.075256 2.782828 3.783102 3.582216 9 H 2.078826 1.072910 3.485081 4.404393 4.232231 10 H 2.144945 2.664337 1.084432 2.201175 2.879837 11 H 2.108405 3.238213 1.085004 2.178333 3.464276 12 H 3.484547 4.390990 2.197156 1.082526 2.103587 13 H 2.878534 4.000247 2.205485 1.085396 2.123859 14 H 2.852042 3.220447 2.971719 2.179487 1.075226 15 H 4.690949 4.703443 4.398292 3.498906 2.086950 16 H 4.619272 4.927990 3.759195 2.800818 2.086966 6 7 8 9 10 6 C 0.000000 7 H 4.714354 0.000000 8 H 4.107500 3.052631 0.000000 9 H 5.072797 2.415068 1.823972 0.000000 10 H 3.475088 3.062513 2.503930 3.728851 0.000000 11 H 4.443402 2.409712 3.611527 4.113002 1.761496 12 H 2.636484 3.947525 4.480568 5.350701 2.471076 13 H 3.261094 2.870266 4.496372 4.733942 3.088480 14 H 2.058945 3.172915 3.549932 3.756400 3.475113 15 H 1.073968 5.335840 4.472496 5.339446 4.349596 16 H 1.074741 5.348952 4.623628 5.818364 3.537604 11 12 13 14 15 11 H 0.000000 12 H 2.571413 0.000000 13 H 2.459057 1.761511 0.000000 14 H 3.871727 3.019057 2.420371 0.000000 15 H 5.392908 3.700291 4.134762 2.400101 0.000000 16 H 4.586922 2.482665 3.633502 3.030645 1.823672 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 1.636444 0.079641 -0.265746 2 6 0 2.001247 -1.113384 0.128819 3 6 0 0.698756 1.002896 0.480537 4 6 0 -0.712812 1.096325 -0.216442 5 6 0 -1.309077 -0.272297 -0.439868 6 6 0 -2.276121 -0.831652 0.243207 7 1 0 2.014349 0.490093 -1.195542 8 1 0 1.686367 -1.531586 1.068038 9 1 0 2.670050 -1.713836 -0.457094 10 1 0 0.588303 0.675229 1.508363 11 1 0 1.147753 1.990637 0.479000 12 1 0 -1.400004 1.649332 0.411103 13 1 0 -0.631600 1.602246 -1.173276 14 1 0 -0.882062 -0.803117 -1.271732 15 1 0 -2.648634 -1.809981 0.003388 16 1 0 -2.775143 -0.318195 1.044709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8066169 2.2389932 1.8130175 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 219.3421222560 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.007115 0.012368 0.003075 Ang= -1.67 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=4723138. 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) = -231.688909959 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.006266539 0.010780712 -0.009695645 2 6 -0.008504988 -0.005370199 0.003776711 3 6 0.003363093 0.006611670 0.002659782 4 6 -0.001245080 -0.011858997 0.003712774 5 6 -0.008145872 0.014093005 0.004897398 6 6 0.008995934 -0.004458509 -0.001901337 7 1 0.001114519 -0.004558013 0.004004018 8 1 0.002336995 0.001347760 0.001005819 9 1 -0.000504688 -0.000404004 0.001001748 10 1 0.002953633 0.001373770 0.001477166 11 1 0.002651537 -0.002689597 -0.002654731 12 1 -0.002416855 0.001485336 -0.006914796 13 1 -0.002490134 -0.000847902 -0.002375661 14 1 -0.002006993 -0.003024192 0.001777647 15 1 -0.001005568 -0.000196264 -0.000532360 16 1 -0.001362071 -0.002284574 -0.000238533 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093005 RMS 0.004897849 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 0.011491649 RMS 0.003104016 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.79D-03 DEPred=-2.68D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-01 DXNew= 5.0355D+00 2.8086D+00 Trust test= 6.66D-01 RLast= 9.36D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00243 0.00785 0.01232 0.01506 Eigenvalues --- 0.02400 0.02690 0.02738 0.02939 0.04100 Eigenvalues --- 0.04178 0.05337 0.05887 0.09206 0.10866 Eigenvalues --- 0.12703 0.12896 0.14902 0.15854 0.15987 Eigenvalues --- 0.16001 0.16099 0.16671 0.16915 0.21890 Eigenvalues --- 0.23126 0.25753 0.28514 0.30710 0.36595 Eigenvalues --- 0.37019 0.37214 0.37221 0.37229 0.37230 Eigenvalues --- 0.37240 0.37243 0.37437 0.38065 0.48049 Eigenvalues --- 0.53778 9.86520 RFO step: Lambda=-1.26580567D-03 EMin= 2.87569589D-06 Quartic linear search produced a step of 0.10412. Iteration 1 RMS(Cart)= 0.20141822 RMS(Int)= 0.02034512 Iteration 2 RMS(Cart)= 0.02859721 RMS(Int)= 0.00088929 Iteration 3 RMS(Cart)= 0.00056433 RMS(Int)= 0.00082342 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00082342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47263 0.00958 -0.00093 0.01286 0.01193 2.48456 R2 2.85880 0.00012 -0.00021 0.01474 0.01453 2.87333 R3 2.04911 -0.00502 0.00038 0.01162 0.01201 2.06112 R4 2.03194 -0.00086 0.00001 0.00239 0.00239 2.03433 R5 2.02751 0.00080 0.00002 -0.00189 -0.00186 2.02564 R6 2.98016 -0.01149 0.00094 -0.01899 -0.01806 2.96210 R7 2.04928 -0.00148 0.00003 0.00150 0.00153 2.05081 R8 2.05036 0.00082 -0.00019 0.00517 0.00498 2.05534 R9 2.85253 0.00214 -0.00029 0.00649 0.00620 2.85873 R10 2.04568 0.00159 -0.00016 0.00233 0.00217 2.04785 R11 2.05110 -0.00075 -0.00020 0.00395 0.00375 2.05486 R12 2.47449 0.00818 -0.00062 0.00279 0.00217 2.47666 R13 2.03188 0.00033 -0.00002 0.00357 0.00355 2.03543 R14 2.02951 -0.00064 0.00007 -0.00061 -0.00053 2.02897 R15 2.03097 0.00076 -0.00001 0.00081 0.00080 2.03177 A1 2.19014 -0.00129 0.00126 -0.01380 -0.01397 2.17618 A2 2.10196 -0.00197 0.00081 0.00162 0.00102 2.10297 A3 1.99106 0.00327 -0.00206 0.01277 0.00927 2.00034 A4 2.13693 -0.00176 0.00048 0.00188 0.00050 2.13743 A5 2.11694 0.00178 -0.00061 0.00704 0.00458 2.12151 A6 2.02850 0.00006 0.00004 -0.00448 -0.00630 2.02220 A7 1.95296 0.00151 -0.00189 -0.03383 -0.03587 1.91710 A8 1.92441 0.00112 0.00140 -0.01167 -0.01066 1.91374 A9 1.87380 0.00166 -0.00108 0.02021 0.01952 1.89331 A10 1.92370 -0.00288 0.00091 -0.00006 0.00022 1.92392 A11 1.89214 -0.00145 -0.00095 0.03916 0.03835 1.93049 A12 1.89501 0.00009 0.00168 -0.01189 -0.01028 1.88473 A13 1.94471 0.00188 -0.00240 -0.02813 -0.03029 1.91442 A14 1.92012 -0.00370 0.00033 0.03788 0.03785 1.95797 A15 1.92863 -0.00340 0.00007 0.03514 0.03430 1.96294 A16 1.87363 0.00354 -0.00085 0.00741 0.00693 1.88056 A17 1.89831 0.00178 0.00088 -0.03569 -0.03448 1.86383 A18 1.89697 0.00012 0.00211 -0.01817 -0.01707 1.87991 A19 2.21657 -0.00972 0.00178 0.01790 0.01812 2.23469 A20 1.98805 0.00690 -0.00182 -0.00615 -0.00953 1.97852 A21 2.07829 0.00284 0.00001 -0.00940 -0.01094 2.06736 A22 2.12799 -0.00072 0.00002 0.00420 0.00180 2.12979 A23 2.12687 0.00084 -0.00005 0.00263 0.00017 2.12704 A24 2.02715 0.00000 -0.00009 -0.00078 -0.00329 2.02386 D1 -0.04837 0.00203 -0.00330 0.00636 0.00314 -0.04523 D2 3.13845 -0.00041 0.00207 -0.11588 -0.11361 3.02484 D3 3.08610 0.00242 -0.00555 0.11342 0.10768 -3.08941 D4 -0.01027 -0.00001 -0.00018 -0.00881 -0.00907 -0.01934 D5 -1.86675 0.00030 0.00397 0.22153 0.22535 -1.64140 D6 0.28094 -0.00154 0.00484 0.18930 0.19441 0.47535 D7 2.34236 0.00016 0.00699 0.18043 0.18747 2.52983 D8 1.28157 -0.00005 0.00612 0.12045 0.12631 1.40788 D9 -2.85392 -0.00189 0.00699 0.08822 0.09536 -2.75856 D10 -0.79250 -0.00020 0.00914 0.07935 0.08842 -0.70408 D11 0.92804 -0.00027 0.03241 0.13919 0.17166 1.09970 D12 3.00392 0.00294 0.03001 0.15523 0.18504 -3.09423 D13 -1.18453 -0.00146 0.03288 0.17935 0.21281 -0.97172 D14 -1.22005 -0.00069 0.03127 0.17796 0.20913 -1.01092 D15 0.85583 0.00251 0.02887 0.19401 0.22250 1.07833 D16 2.95056 -0.00189 0.03173 0.21813 0.25028 -3.08235 D17 2.99122 0.00175 0.02928 0.16884 0.19791 -3.09406 D18 -1.21608 0.00496 0.02687 0.18489 0.21128 -1.00480 D19 0.87865 0.00056 0.02974 0.20901 0.23906 1.11771 D20 1.82277 0.00010 -0.01006 -0.21794 -0.22833 1.59444 D21 -1.34466 0.00139 -0.01294 -0.10935 -0.12257 -1.46722 D22 -0.28064 0.00126 -0.00844 -0.25247 -0.26091 -0.54156 D23 2.83512 0.00254 -0.01131 -0.14387 -0.15515 2.67997 D24 -2.33022 -0.00175 -0.01093 -0.21619 -0.22685 -2.55707 D25 0.78554 -0.00046 -0.01380 -0.10760 -0.12109 0.66445 D26 3.12604 0.00146 -0.00221 0.11149 0.10912 -3.04803 D27 0.03851 -0.00149 0.00382 -0.02779 -0.02398 0.01453 D28 0.01147 0.00007 0.00080 -0.00218 -0.00138 0.01009 D29 -3.07606 -0.00287 0.00683 -0.14146 -0.13447 3.07265 Item Value Threshold Converged? Maximum Force 0.011492 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.693036 0.001800 NO RMS Displacement 0.213812 0.001200 NO Predicted change in Energy=-1.194235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397758 0.643485 -0.037220 2 6 0 -1.852575 0.001346 1.016074 3 6 0 -0.245381 0.169567 -0.908629 4 6 0 1.094304 0.819337 -0.418702 5 6 0 1.397509 0.360977 0.990718 6 6 0 2.106852 -0.674395 1.368190 7 1 0 -1.785649 1.629977 -0.294120 8 1 0 -1.459857 -0.951928 1.325818 9 1 0 -2.597068 0.430826 1.656618 10 1 0 -0.175711 -0.912548 -0.864739 11 1 0 -0.453357 0.451246 -1.938365 12 1 0 1.935413 0.543594 -1.043884 13 1 0 1.044039 1.905226 -0.391880 14 1 0 0.895290 0.941820 1.746067 15 1 0 2.191861 -0.960953 2.399432 16 1 0 2.579290 -1.328401 0.657516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314773 0.000000 3 C 1.520502 2.513135 0.000000 4 C 2.527217 3.378133 1.567477 0.000000 5 C 2.991652 3.270018 2.518579 1.512776 0.000000 6 C 3.999285 4.032080 3.380706 2.539581 1.310591 7 H 1.090699 2.091298 2.209715 2.994459 3.659735 8 H 2.099302 1.076522 2.779470 3.564333 3.162365 9 H 2.086301 1.071924 3.489868 4.252543 4.050302 10 H 2.144627 2.680397 1.085243 2.193470 2.745834 11 H 2.131479 3.299838 1.087637 2.200027 3.466032 12 H 3.483301 4.345838 2.216766 1.083675 2.112414 13 H 2.771309 3.741319 2.223094 1.087383 2.102670 14 H 2.920134 2.994685 2.990804 2.177346 1.077105 15 H 4.625674 4.381456 4.261630 3.509408 2.088773 16 H 4.493095 4.640928 3.560264 2.824218 2.088451 6 7 8 9 10 6 C 0.000000 7 H 4.819229 0.000000 8 H 3.577742 3.065383 0.000000 9 H 4.840617 2.429350 1.820628 0.000000 10 H 3.201996 3.062995 2.539512 3.744979 0.000000 11 H 4.330709 2.422385 3.692808 4.185668 1.757753 12 H 2.707580 3.948249 4.402265 5.277197 2.570853 13 H 3.298766 2.844724 4.169330 4.430334 3.106644 14 H 2.054951 3.438510 3.051165 3.530677 3.376689 15 H 1.073687 5.457905 3.806281 5.042090 4.032685 16 H 1.075164 5.358199 4.111334 5.557676 3.174936 11 12 13 14 15 11 H 0.000000 12 H 2.552420 0.000000 13 H 2.597666 1.753197 0.000000 14 H 3.954055 3.004042 2.349700 0.000000 15 H 5.273326 3.766411 4.162199 2.393435 0.000000 16 H 4.370662 2.610307 3.730223 3.028977 1.821919 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 1.679233 0.095531 -0.142600 2 6 0 1.803030 -1.196508 0.067014 3 6 0 0.666721 0.991822 0.552675 4 6 0 -0.623365 1.120412 -0.328305 5 6 0 -1.274815 -0.236545 -0.479213 6 6 0 -2.201665 -0.775689 0.274393 7 1 0 2.263280 0.588411 -0.920792 8 1 0 1.208912 -1.723574 0.793736 9 1 0 2.461107 -1.800411 -0.525654 10 1 0 0.418043 0.576512 1.523978 11 1 0 1.121106 1.967259 0.710823 12 1 0 -1.353402 1.790356 0.110525 13 1 0 -0.407156 1.478409 -1.332045 14 1 0 -0.849954 -0.828424 -1.272514 15 1 0 -2.538319 -1.784766 0.128687 16 1 0 -2.618459 -0.257902 1.119471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5844644 2.4170766 1.9202600 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 221.1022511094 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.004612 0.010932 0.016582 Ang= -2.34 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=4723525. 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) = -231.686833259 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0019 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 0.003849117 0.009786214 -0.004553035 2 6 0.000451350 0.000148075 0.003502072 3 6 -0.004585089 0.006567729 0.000677635 4 6 0.008642517 -0.008337760 0.006944660 5 6 -0.011940325 0.009814932 0.010615767 6 6 0.001474627 -0.009627199 -0.005644839 7 1 0.001584648 -0.009487806 0.003543944 8 1 -0.000844813 0.001041145 -0.002835485 9 1 -0.003537908 -0.000631773 -0.000908552 10 1 0.004117106 0.002437807 0.000839574 11 1 0.003902237 -0.000356478 0.000990994 12 1 -0.004388482 -0.001265250 -0.006877226 13 1 -0.005676050 -0.002386681 -0.006835561 14 1 0.002466848 -0.000907975 0.000698465 15 1 0.001744237 0.002330684 0.000043901 16 1 0.002739980 0.000874336 -0.000202314 ------------------------------------------------------------------- Cartesian Forces: Max 0.011940325 RMS 0.005051336 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 0.012942749 RMS 0.003999336 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 2.08D-03 DEPred=-1.19D-03 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.24D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00250 0.00725 0.01312 0.01529 Eigenvalues --- 0.02600 0.02685 0.02786 0.02924 0.04291 Eigenvalues --- 0.04683 0.05240 0.05917 0.08964 0.10976 Eigenvalues --- 0.12487 0.12780 0.14785 0.15872 0.15951 Eigenvalues --- 0.16004 0.16072 0.16510 0.16711 0.21494 Eigenvalues --- 0.23677 0.24284 0.28459 0.30760 0.36481 Eigenvalues --- 0.37042 0.37207 0.37217 0.37227 0.37230 Eigenvalues --- 0.37231 0.37251 0.37560 0.38227 0.48431 Eigenvalues --- 0.53947 7.11515 RFO step: Lambda=-5.51426645D-04 EMin= 2.32087375D-04 Quartic linear search produced a step of -0.80106. Iteration 1 RMS(Cart)= 0.15416757 RMS(Int)= 0.02885769 Iteration 2 RMS(Cart)= 0.05321475 RMS(Int)= 0.00115784 Iteration 3 RMS(Cart)= 0.00217165 RMS(Int)= 0.00042144 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00042144 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48456 0.00089 -0.00955 0.01090 0.00134 2.48590 R2 2.87333 -0.00159 -0.01164 -0.00343 -0.01507 2.85826 R3 2.06112 -0.00998 -0.00962 -0.01164 -0.02126 2.03986 R4 2.03433 -0.00205 -0.00192 -0.00060 -0.00252 2.03182 R5 2.02564 0.00166 0.00149 0.00136 0.00286 2.02850 R6 2.96210 -0.00855 0.01447 0.00380 0.01827 2.98037 R7 2.05081 -0.00213 -0.00123 -0.00575 -0.00698 2.04383 R8 2.05534 -0.00178 -0.00399 -0.00006 -0.00405 2.05129 R9 2.85873 0.00368 -0.00497 0.00577 0.00081 2.85954 R10 2.04785 0.00088 -0.00174 0.00038 -0.00135 2.04649 R11 2.05486 -0.00229 -0.00301 -0.00576 -0.00876 2.04609 R12 2.47666 0.00663 -0.00174 0.00844 0.00670 2.48336 R13 2.03543 -0.00115 -0.00284 0.00180 -0.00105 2.03439 R14 2.02897 -0.00044 0.00043 0.00016 0.00058 2.02956 R15 2.03177 0.00081 -0.00064 -0.00034 -0.00098 2.03078 A1 2.17618 0.00178 0.01119 0.00277 0.01313 2.18930 A2 2.10297 -0.00303 -0.00081 -0.00719 -0.00884 2.09414 A3 2.00034 0.00145 -0.00743 0.00742 -0.00085 1.99949 A4 2.13743 -0.00210 -0.00040 -0.00318 -0.00306 2.13437 A5 2.12151 0.00109 -0.00367 0.00289 -0.00024 2.12127 A6 2.02220 0.00125 0.00505 -0.00029 0.00529 2.02749 A7 1.91710 0.00844 0.02873 -0.01747 0.01122 1.92831 A8 1.91374 0.00001 0.00854 -0.01602 -0.00715 1.90659 A9 1.89331 -0.00080 -0.01563 0.03520 0.01911 1.91242 A10 1.92392 -0.00449 -0.00018 -0.02947 -0.02917 1.89475 A11 1.93049 -0.00528 -0.03072 0.03314 0.00200 1.93250 A12 1.88473 0.00206 0.00823 -0.00439 0.00385 1.88858 A13 1.91442 0.00830 0.02426 0.00048 0.02480 1.93923 A14 1.95797 -0.00664 -0.03032 0.00924 -0.02192 1.93605 A15 1.96294 -0.00842 -0.02748 -0.03763 -0.06488 1.89806 A16 1.88056 0.00123 -0.00555 0.03981 0.03396 1.91452 A17 1.86383 0.00340 0.02762 -0.00820 0.01950 1.88334 A18 1.87991 0.00287 0.01367 -0.00132 0.01127 1.89117 A19 2.23469 -0.01294 -0.01452 -0.02185 -0.03646 2.19823 A20 1.97852 0.00851 0.00763 0.02141 0.02895 2.00747 A21 2.06736 0.00452 0.00876 0.00131 0.00999 2.07734 A22 2.12979 -0.00118 -0.00144 -0.00184 -0.00212 2.12767 A23 2.12704 0.00111 -0.00013 0.00193 0.00296 2.13000 A24 2.02386 0.00037 0.00264 -0.00215 0.00165 2.02551 D1 -0.04523 -0.00009 -0.00251 0.03756 0.03478 -0.01045 D2 3.02484 0.00416 0.09101 0.02746 0.11821 -3.14014 D3 -3.08941 -0.00278 -0.08626 -0.00222 -0.08822 3.10556 D4 -0.01934 0.00148 0.00727 -0.01232 -0.00479 -0.02413 D5 -1.64140 -0.00279 -0.18052 0.06218 -0.11826 -1.75966 D6 0.47535 -0.00297 -0.15573 0.00428 -0.15180 0.32355 D7 2.52983 -0.00095 -0.15017 0.01032 -0.14013 2.38970 D8 1.40788 -0.00048 -0.10118 0.09916 -0.00158 1.40630 D9 -2.75856 -0.00066 -0.07639 0.04126 -0.03512 -2.79368 D10 -0.70408 0.00137 -0.07083 0.04730 -0.02345 -0.72753 D11 1.09970 0.00155 -0.13751 -0.16394 -0.30150 0.79820 D12 -3.09423 0.00440 -0.14823 -0.10759 -0.25619 2.93277 D13 -0.97172 -0.00291 -0.17048 -0.13011 -0.30053 -1.27225 D14 -1.01092 -0.00103 -0.16752 -0.11381 -0.28124 -1.29216 D15 1.07833 0.00182 -0.17824 -0.05747 -0.23592 0.84241 D16 -3.08235 -0.00549 -0.20049 -0.07998 -0.28026 2.92058 D17 -3.09406 0.00262 -0.15853 -0.11055 -0.26893 2.92020 D18 -1.00480 0.00547 -0.16925 -0.05421 -0.22361 -1.22842 D19 1.11771 -0.00184 -0.19150 -0.07672 -0.26795 0.84975 D20 1.59444 0.00189 0.18291 0.06688 0.25046 1.84490 D21 -1.46722 0.00020 0.09818 0.05331 0.15180 -1.31542 D22 -0.54156 0.00421 0.20901 0.03035 0.23945 -0.30211 D23 2.67997 0.00252 0.12428 0.01677 0.14079 2.82076 D24 -2.55707 -0.00140 0.18172 0.01658 0.19808 -2.35900 D25 0.66445 -0.00309 0.09700 0.00301 0.09942 0.76387 D26 -3.04803 -0.00330 -0.08741 0.00772 -0.07943 -3.12746 D27 0.01453 0.00143 0.01921 -0.02467 -0.00520 0.00933 D28 0.01009 -0.00144 0.00110 0.02261 0.02345 0.03354 D29 3.07265 0.00329 0.10772 -0.00978 0.09768 -3.11286 Item Value Threshold Converged? Maximum Force 0.012943 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.594707 0.001800 NO RMS Displacement 0.199014 0.001200 NO Predicted change in Energy=-5.195833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337242 0.678288 0.081112 2 6 0 -1.880395 -0.101041 0.991128 3 6 0 -0.300135 0.250991 -0.933558 4 6 0 1.139465 0.704023 -0.475630 5 6 0 1.371114 0.387819 0.985922 6 6 0 2.125142 -0.580556 1.455654 7 1 0 -1.643860 1.710247 0.002007 8 1 0 -1.626635 -1.141945 1.081471 9 1 0 -2.614318 0.268920 1.681597 10 1 0 -0.310208 -0.826956 -1.021172 11 1 0 -0.545056 0.672422 -1.903461 12 1 0 1.904206 0.228889 -1.077476 13 1 0 1.223484 1.776118 -0.601684 14 1 0 0.872157 1.043975 1.678354 15 1 0 2.233765 -0.754952 2.509813 16 1 0 2.665720 -1.247064 0.808815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315484 0.000000 3 C 1.512525 2.515068 0.000000 4 C 2.538642 3.452400 1.577144 0.000000 5 C 2.870235 3.288058 2.548764 1.513202 0.000000 6 C 3.932195 4.060794 3.504536 2.520230 1.314137 7 H 1.079449 2.077275 2.193241 2.997920 3.436128 8 H 2.097072 1.075191 2.785716 3.671985 3.366869 9 H 2.088075 1.073435 3.492106 4.351303 4.047440 10 H 2.129692 2.653637 1.081549 2.177857 2.886338 11 H 2.136850 3.280247 1.085496 2.208464 3.478684 12 H 3.471494 4.325642 2.209144 1.082958 2.137067 13 H 2.868581 3.961671 2.181184 1.082745 2.114157 14 H 2.750701 3.059393 2.970720 2.196968 1.076551 15 H 4.550259 4.433996 4.391967 3.498424 2.091013 16 H 4.501138 4.691883 3.751843 2.790339 2.092896 6 7 8 9 10 6 C 0.000000 7 H 4.643947 0.000000 8 H 3.811956 3.049678 0.000000 9 H 4.820285 2.416658 1.823790 0.000000 10 H 3.482285 3.043505 2.500661 3.716830 0.000000 11 H 4.470298 2.432131 3.656714 4.159002 1.755483 12 H 2.668475 3.993555 4.359710 5.294445 2.453896 13 H 3.255693 2.930946 4.412627 4.713146 3.050274 14 H 2.063654 3.095868 3.373200 3.571586 3.490818 15 H 1.073994 5.234718 4.134321 5.023760 4.352566 16 H 1.074643 5.288583 4.302291 5.562262 3.518734 11 12 13 14 15 11 H 0.000000 12 H 2.622567 0.000000 13 H 2.457744 1.756040 0.000000 14 H 3.869877 3.053537 2.420338 0.000000 15 H 5.407053 3.734326 4.136229 2.404462 0.000000 16 H 4.620600 2.513252 3.634443 3.036746 1.822678 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 1.598013 0.041901 -0.267033 2 6 0 1.842619 -1.183048 0.145478 3 6 0 0.741244 1.056471 0.457070 4 6 0 -0.691524 1.136370 -0.197283 5 6 0 -1.251695 -0.245865 -0.453048 6 6 0 -2.202012 -0.833344 0.238850 7 1 0 2.043102 0.401959 -1.182164 8 1 0 1.445455 -1.568810 1.067152 9 1 0 2.463091 -1.852418 -0.419519 10 1 0 0.631490 0.757436 1.490646 11 1 0 1.228477 2.026210 0.434455 12 1 0 -1.373196 1.695844 0.431294 13 1 0 -0.611204 1.644564 -1.149976 14 1 0 -0.823367 -0.762087 -1.295076 15 1 0 -2.542441 -1.825262 0.007184 16 1 0 -2.681277 -0.352352 1.071803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4927481 2.4234670 1.8922718 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 220.6959225869 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.002998 0.000847 0.010989 Ang= 1.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.007200 -0.011091 -0.005359 Ang= 1.64 deg. Keep R1 ints in memory in canonical form, NReq=4723311. 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) = -231.688080375 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0019 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 -0.005567346 0.004380738 -0.007995178 2 6 -0.002034071 -0.000758592 -0.001099086 3 6 0.006465858 -0.002490358 0.009388565 4 6 -0.005854458 -0.000984937 0.002900053 5 6 0.000993052 0.005358134 0.002446460 6 6 0.001882598 -0.003360625 -0.001901856 7 1 0.001085560 -0.000980874 0.003560265 8 1 0.001102366 0.001156081 -0.000231652 9 1 0.000030046 0.000136058 0.000365942 10 1 0.001289204 -0.001578529 -0.000198086 11 1 0.003243204 0.000236275 0.000566124 12 1 -0.002326610 -0.000472495 -0.002918472 13 1 0.000315464 0.001883702 -0.002841887 14 1 -0.000664988 -0.002824605 -0.001186606 15 1 0.000413678 0.001033492 -0.000374406 16 1 -0.000373558 -0.000733465 -0.000480180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388565 RMS 0.002974307 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 0.012512711 RMS 0.002935502 Search for a local minimum. Step number 11 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 11 9 DE= 8.30D-04 DEPred=-5.20D-04 R=-1.60D+00 Trust test=-1.60D+00 RLast= 3.15D-01 DXMaxT set to 7.49D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74163. Iteration 1 RMS(Cart)= 0.07533411 RMS(Int)= 0.00107104 Iteration 2 RMS(Cart)= 0.00214639 RMS(Int)= 0.00005555 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00005553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48590 -0.00061 -0.00984 0.00000 -0.00984 2.47606 R2 2.85826 0.00118 0.00040 0.00000 0.00040 2.85866 R3 2.03986 -0.00151 0.00686 0.00000 0.00686 2.04672 R4 2.03182 -0.00088 0.00009 0.00000 0.00009 2.03191 R5 2.02850 0.00026 -0.00074 0.00000 -0.00074 2.02776 R6 2.98037 -0.00642 -0.00016 0.00000 -0.00016 2.98021 R7 2.04383 0.00158 0.00404 0.00000 0.00404 2.04787 R8 2.05129 -0.00115 -0.00069 0.00000 -0.00069 2.05060 R9 2.85954 -0.00099 -0.00519 0.00000 -0.00519 2.85434 R10 2.04649 0.00019 -0.00061 0.00000 -0.00061 2.04589 R11 2.04609 0.00222 0.00372 0.00000 0.00372 2.04981 R12 2.48336 0.00237 -0.00658 0.00000 -0.00658 2.47678 R13 2.03439 -0.00218 -0.00186 0.00000 -0.00186 2.03253 R14 2.02956 -0.00049 -0.00004 0.00000 -0.00004 2.02952 R15 2.03078 0.00056 0.00014 0.00000 0.00014 2.03092 A1 2.18930 -0.00189 0.00062 0.00000 0.00063 2.18993 A2 2.09414 -0.00127 0.00580 0.00000 0.00581 2.09995 A3 1.99949 0.00317 -0.00625 0.00000 -0.00624 1.99325 A4 2.13437 -0.00135 0.00190 0.00000 0.00192 2.13630 A5 2.12127 0.00071 -0.00321 0.00000 -0.00318 2.11808 A6 2.02749 0.00065 0.00075 0.00000 0.00078 2.02826 A7 1.92831 0.01251 0.01828 0.00000 0.01844 1.94676 A8 1.90659 -0.00138 0.01321 0.00000 0.01344 1.92003 A9 1.91242 -0.00365 -0.02865 0.00000 -0.02864 1.88378 A10 1.89475 -0.00270 0.02147 0.00000 0.02163 1.91637 A11 1.93250 -0.00710 -0.02993 0.00000 -0.02995 1.90255 A12 1.88858 0.00215 0.00477 0.00000 0.00466 1.89324 A13 1.93923 0.00780 0.00407 0.00000 0.00417 1.94340 A14 1.93605 -0.00523 -0.01182 0.00000 -0.01175 1.92430 A15 1.89806 -0.00231 0.02268 0.00000 0.02274 1.92079 A16 1.91452 -0.00197 -0.03032 0.00000 -0.03028 1.88424 A17 1.88334 0.00087 0.01111 0.00000 0.01120 1.89453 A18 1.89117 0.00085 0.00430 0.00000 0.00425 1.89543 A19 2.19823 -0.00617 0.01360 0.00000 0.01360 2.21183 A20 2.00747 0.00336 -0.01440 0.00000 -0.01440 1.99307 A21 2.07734 0.00281 0.00070 0.00000 0.00071 2.07805 A22 2.12767 -0.00052 0.00024 0.00000 0.00033 2.12799 A23 2.13000 0.00009 -0.00232 0.00000 -0.00223 2.12777 A24 2.02551 0.00043 0.00122 0.00000 0.00131 2.02682 D1 -0.01045 0.00043 -0.02812 0.00000 -0.02811 -0.03856 D2 -3.14014 -0.00061 -0.00341 0.00000 -0.00340 3.13964 D3 3.10556 0.00116 -0.01443 0.00000 -0.01444 3.09112 D4 -0.02413 0.00012 0.01028 0.00000 0.01027 -0.01386 D5 -1.75966 -0.00284 -0.07942 0.00000 -0.07939 -1.83905 D6 0.32355 0.00063 -0.03160 0.00000 -0.03164 0.29190 D7 2.38970 0.00027 -0.03511 0.00000 -0.03509 2.35461 D8 1.40630 -0.00348 -0.09250 0.00000 -0.09248 1.31382 D9 -2.79368 -0.00001 -0.04468 0.00000 -0.04473 -2.83841 D10 -0.72753 -0.00036 -0.04819 0.00000 -0.04818 -0.77571 D11 0.79820 0.00469 0.09629 0.00000 0.09623 0.89443 D12 2.93277 0.00395 0.05277 0.00000 0.05271 2.98548 D13 -1.27225 0.00040 0.06505 0.00000 0.06503 -1.20721 D14 -1.29216 0.00054 0.05348 0.00000 0.05353 -1.23863 D15 0.84241 -0.00020 0.00995 0.00000 0.01001 0.85242 D16 2.92058 -0.00375 0.02224 0.00000 0.02234 2.94291 D17 2.92020 0.00375 0.05267 0.00000 0.05263 2.97283 D18 -1.22842 0.00301 0.00915 0.00000 0.00911 -1.21931 D19 0.84975 -0.00054 0.02143 0.00000 0.02144 0.87119 D20 1.84490 -0.00170 -0.01641 0.00000 -0.01643 1.82847 D21 -1.31542 -0.00105 -0.02168 0.00000 -0.02170 -1.33712 D22 -0.30211 0.00101 0.01592 0.00000 0.01596 -0.28615 D23 2.82076 0.00167 0.01065 0.00000 0.01068 2.83144 D24 -2.35900 0.00059 0.02134 0.00000 0.02132 -2.33767 D25 0.76387 0.00124 0.01607 0.00000 0.01605 0.77992 D26 -3.12746 -0.00049 -0.02202 0.00000 -0.02202 3.13371 D27 0.00933 -0.00031 0.02164 0.00000 0.02164 0.03097 D28 0.03354 -0.00116 -0.01637 0.00000 -0.01638 0.01717 D29 -3.11286 -0.00099 0.02729 0.00000 0.02729 -3.08557 Item Value Threshold Converged? Maximum Force 0.012513 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.279639 0.001800 NO RMS Displacement 0.075217 0.001200 NO Predicted change in Energy=-1.348853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367595 0.677332 0.077320 2 6 0 -1.972529 -0.079601 0.959323 3 6 0 -0.298781 0.216755 -0.889055 4 6 0 1.131933 0.714404 -0.450277 5 6 0 1.415068 0.370431 0.992978 6 6 0 2.201062 -0.582054 1.432073 7 1 0 -1.626540 1.725089 -0.013316 8 1 0 -1.774614 -1.132815 1.047118 9 1 0 -2.722580 0.318014 1.615640 10 1 0 -0.305177 -0.864504 -0.961259 11 1 0 -0.531842 0.627993 -1.865822 12 1 0 1.894622 0.247502 -1.060533 13 1 0 1.204214 1.790151 -0.569198 14 1 0 0.919159 1.007707 1.703472 15 1 0 2.352505 -0.754941 2.481166 16 1 0 2.758298 -1.212287 0.763263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310276 0.000000 3 C 1.512737 2.511127 0.000000 4 C 2.554872 3.500729 1.577061 0.000000 5 C 2.945476 3.417525 2.550087 1.510454 0.000000 6 C 4.019542 4.230226 3.503562 2.523308 1.310656 7 H 1.083080 2.079096 2.192016 2.970117 3.478377 8 H 2.093515 1.075239 2.783556 3.755320 3.526578 9 H 2.081231 1.073045 3.486911 4.391174 4.184565 10 H 2.141177 2.661724 1.083687 2.195299 2.881553 11 H 2.115825 3.249263 1.085131 2.186180 3.468362 12 H 3.481598 4.375120 2.200311 1.082638 2.112343 13 H 2.875856 3.990494 2.199290 1.084711 2.121428 14 H 2.825378 3.177713 2.971561 2.184019 1.075568 15 H 4.655000 4.634438 4.396806 3.498876 2.088050 16 H 4.589572 4.868485 3.757399 2.798192 2.088548 6 7 8 9 10 6 C 0.000000 7 H 4.697084 0.000000 8 H 4.032062 3.051895 0.000000 9 H 5.008600 2.415504 1.823941 0.000000 10 H 3.476931 3.057874 2.502961 3.725936 0.000000 11 H 4.450740 2.415319 3.623555 4.125045 1.759875 12 H 2.644835 3.959611 4.450929 5.337175 2.466887 13 H 3.259776 2.885552 4.475447 4.728680 3.078825 14 H 2.060163 3.153186 3.502720 3.707513 3.479219 15 H 1.073975 5.310913 4.385476 5.258979 4.350353 16 H 1.074716 5.334610 4.542486 5.753990 3.532677 11 12 13 14 15 11 H 0.000000 12 H 2.584762 0.000000 13 H 2.458808 1.760068 0.000000 14 H 3.871621 3.028063 2.420435 0.000000 15 H 5.397061 3.709202 4.135309 2.401295 0.000000 16 H 4.596057 2.490613 3.633904 3.032293 1.823465 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 1.626666 0.071187 -0.266105 2 6 0 1.961792 -1.130966 0.133072 3 6 0 0.708538 1.018080 0.474711 4 6 0 -0.708437 1.106430 -0.211945 5 6 0 -1.294023 -0.266570 -0.443094 6 6 0 -2.256564 -0.833696 0.242252 7 1 0 2.021931 0.469712 -1.192391 8 1 0 1.625916 -1.542091 1.068114 9 1 0 2.619096 -1.749158 -0.447630 10 1 0 0.598266 0.698127 1.504199 11 1 0 1.166707 2.001716 0.467525 12 1 0 -1.394950 1.660866 0.415276 13 1 0 -0.627572 1.612492 -1.167958 14 1 0 -0.865830 -0.793712 -1.277132 15 1 0 -2.619935 -1.816105 0.005071 16 1 0 -2.751463 -0.328642 1.051579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7193122 2.2844106 1.8329042 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 219.6723472260 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000871 0.000221 0.002423 Ang= 0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.002129 -0.000626 -0.008568 Ang= -1.01 deg. Keep R1 ints in memory in canonical form, NReq=4723180. 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) = -231.689019938 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003151566 0.009153244 -0.009351887 2 6 -0.006660186 -0.004225538 0.002593737 3 6 0.004181532 0.004343168 0.004442939 4 6 -0.002504645 -0.009140504 0.003534754 5 6 -0.005841749 0.011840117 0.004125716 6 6 0.007140325 -0.004202668 -0.001851849 7 1 0.001163079 -0.003640933 0.003886733 8 1 0.002021702 0.001311590 0.000665027 9 1 -0.000348720 -0.000272663 0.000844985 10 1 0.002543920 0.000610235 0.001095817 11 1 0.002796205 -0.001903016 -0.001811607 12 1 -0.002362991 0.000965055 -0.005861602 13 1 -0.001800273 -0.000142616 -0.002501922 14 1 -0.001709841 -0.002963329 0.000995958 15 1 -0.000651104 0.000133068 -0.000508086 16 1 -0.001118820 -0.001865209 -0.000298714 ------------------------------------------------------------------- Cartesian Forces: Max 0.011840117 RMS 0.004082949 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 0.010382579 RMS 0.002747680 Search for a local minimum. Step number 12 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 11 9 12 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00250 0.00861 0.01298 0.01656 Eigenvalues --- 0.02674 0.02696 0.02869 0.04158 0.04494 Eigenvalues --- 0.05000 0.05330 0.05959 0.09275 0.11170 Eigenvalues --- 0.12709 0.12995 0.15176 0.15880 0.16001 Eigenvalues --- 0.16020 0.16180 0.16720 0.17019 0.21821 Eigenvalues --- 0.23553 0.26996 0.28954 0.31599 0.36814 Eigenvalues --- 0.37134 0.37215 0.37223 0.37230 0.37231 Eigenvalues --- 0.37250 0.37338 0.37587 0.38777 0.49711 Eigenvalues --- 0.54195 6.33833 RFO step: Lambda=-9.20945243D-04 EMin= 3.63201304D-04 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.15508037 RMS(Int)= 0.00993637 Iteration 2 RMS(Cart)= 0.01635843 RMS(Int)= 0.00007498 Iteration 3 RMS(Cart)= 0.00011137 RMS(Int)= 0.00004664 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47606 0.00691 0.00000 0.00128 0.00128 2.47734 R2 2.85866 0.00031 0.00000 0.00238 0.00238 2.86104 R3 2.04672 -0.00413 0.00000 0.00030 0.00030 2.04703 R4 2.03191 -0.00086 0.00000 0.00004 0.00004 2.03194 R5 2.02776 0.00066 0.00000 0.00031 0.00031 2.02807 R6 2.98021 -0.01038 0.00000 -0.00130 -0.00130 2.97892 R7 2.04787 -0.00070 0.00000 -0.00081 -0.00081 2.04706 R8 2.05060 0.00031 0.00000 -0.00066 -0.00066 2.04994 R9 2.85434 0.00127 0.00000 0.00309 0.00309 2.85743 R10 2.04589 0.00122 0.00000 -0.00023 -0.00023 2.04565 R11 2.04981 0.00001 0.00000 -0.00160 -0.00160 2.04821 R12 2.47678 0.00664 0.00000 0.00093 0.00093 2.47771 R13 2.03253 -0.00031 0.00000 0.00060 0.00060 2.03313 R14 2.02952 -0.00061 0.00000 0.00018 0.00018 2.02970 R15 2.03092 0.00070 0.00000 0.00038 0.00038 2.03130 A1 2.18993 -0.00149 0.00000 -0.00078 -0.00088 2.18905 A2 2.09995 -0.00176 0.00000 0.00063 0.00053 2.10047 A3 1.99325 0.00325 0.00000 0.00041 0.00030 1.99355 A4 2.13630 -0.00167 0.00000 0.00113 0.00111 2.13740 A5 2.11808 0.00151 0.00000 -0.00048 -0.00051 2.11758 A6 2.02826 0.00022 0.00000 -0.00026 -0.00029 2.02798 A7 1.94676 0.00396 0.00000 -0.02014 -0.02015 1.92660 A8 1.92003 0.00051 0.00000 0.00607 0.00595 1.92598 A9 1.88378 0.00045 -0.00001 0.00734 0.00737 1.89115 A10 1.91637 -0.00282 0.00001 -0.00381 -0.00384 1.91253 A11 1.90255 -0.00274 -0.00001 0.00914 0.00918 1.91173 A12 1.89324 0.00060 0.00000 0.00221 0.00218 1.89542 A13 1.94340 0.00308 0.00000 -0.01572 -0.01576 1.92764 A14 1.92430 -0.00398 0.00000 0.01188 0.01191 1.93621 A15 1.92079 -0.00309 0.00001 -0.00181 -0.00193 1.91886 A16 1.88424 0.00221 -0.00001 0.00795 0.00800 1.89224 A17 1.89453 0.00161 0.00000 -0.00454 -0.00464 1.88989 A18 1.89543 0.00028 0.00000 0.00259 0.00258 1.89801 A19 2.21183 -0.00879 0.00000 0.00230 0.00220 2.21402 A20 1.99307 0.00597 0.00000 -0.00029 -0.00040 1.99267 A21 2.07805 0.00284 0.00000 -0.00146 -0.00156 2.07649 A22 2.12799 -0.00068 0.00000 -0.00022 -0.00023 2.12776 A23 2.12777 0.00063 0.00000 0.00209 0.00208 2.12984 A24 2.02682 0.00012 0.00000 -0.00151 -0.00153 2.02529 D1 -0.03856 0.00159 -0.00001 -0.01296 -0.01297 -0.05154 D2 3.13964 -0.00048 0.00000 -0.02586 -0.02586 3.11378 D3 3.09112 0.00210 0.00000 0.01543 0.01543 3.10654 D4 -0.01386 0.00003 0.00000 0.00253 0.00253 -0.01133 D5 -1.83905 -0.00046 -0.00002 0.11450 0.11448 -1.72456 D6 0.29190 -0.00101 -0.00001 0.10023 0.10019 0.39209 D7 2.35461 0.00026 -0.00001 0.11061 0.11063 2.46524 D8 1.31382 -0.00092 -0.00003 0.08763 0.08761 1.40143 D9 -2.83841 -0.00146 -0.00001 0.07335 0.07332 -2.76510 D10 -0.77571 -0.00020 -0.00001 0.08374 0.08375 -0.69195 D11 0.89443 0.00102 0.00003 0.18858 0.18868 1.08311 D12 2.98548 0.00317 0.00001 0.19620 0.19624 -3.10147 D13 -1.20721 -0.00095 0.00002 0.20576 0.20581 -1.00141 D14 -1.23863 -0.00034 0.00001 0.19710 0.19711 -1.04152 D15 0.85242 0.00181 0.00000 0.20472 0.20467 1.05709 D16 2.94291 -0.00231 0.00001 0.21428 0.21423 -3.12604 D17 2.97283 0.00224 0.00001 0.19118 0.19122 -3.11913 D18 -1.21931 0.00438 0.00000 0.19881 0.19878 -1.02053 D19 0.87119 0.00026 0.00001 0.20836 0.20835 1.07953 D20 1.82847 -0.00035 0.00000 -0.18668 -0.18673 1.64174 D21 -1.33712 0.00078 -0.00001 -0.15901 -0.15905 -1.49617 D22 -0.28615 0.00123 0.00000 -0.19689 -0.19689 -0.48304 D23 2.83144 0.00236 0.00000 -0.16922 -0.16921 2.66223 D24 -2.33767 -0.00119 0.00001 -0.20185 -0.20181 -2.53949 D25 0.77992 -0.00005 0.00000 -0.17418 -0.17414 0.60578 D26 3.13371 0.00096 -0.00001 0.02222 0.02221 -3.12727 D27 0.03097 -0.00117 0.00001 0.01036 0.01035 0.04133 D28 0.01717 -0.00025 0.00000 -0.00668 -0.00668 0.01049 D29 -3.08557 -0.00239 0.00001 -0.01854 -0.01853 -3.10410 Item Value Threshold Converged? Maximum Force 0.010383 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.467402 0.001800 NO RMS Displacement 0.155469 0.001200 NO Predicted change in Energy=-7.452040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396159 0.658623 -0.008259 2 6 0 -1.925347 -0.005143 0.990728 3 6 0 -0.259545 0.171209 -0.881599 4 6 0 1.106926 0.794742 -0.403140 5 6 0 1.421138 0.357327 1.009782 6 6 0 2.158450 -0.664952 1.370932 7 1 0 -1.757796 1.648029 -0.260654 8 1 0 -1.614596 -1.001065 1.251022 9 1 0 -2.714911 0.414999 1.583896 10 1 0 -0.196425 -0.909725 -0.849240 11 1 0 -0.459118 0.475704 -1.903462 12 1 0 1.920250 0.483778 -1.046288 13 1 0 1.044981 1.876728 -0.418277 14 1 0 0.972828 0.971364 1.771034 15 1 0 2.319614 -0.912062 2.403692 16 1 0 2.656912 -1.290378 0.652725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310954 0.000000 3 C 1.513996 2.512291 0.000000 4 C 2.537694 3.431817 1.576376 0.000000 5 C 3.010705 3.366112 2.537057 1.512087 0.000000 6 C 4.035996 4.154191 3.408777 2.526606 1.311149 7 H 1.083241 2.080147 2.193473 2.992496 3.658625 8 H 2.094771 1.075258 2.785402 3.656208 3.334532 9 H 2.081686 1.073210 3.488111 4.324229 4.176103 10 H 2.146235 2.681963 1.083259 2.191561 2.770901 11 H 2.122098 3.279844 1.084781 2.192087 3.469347 12 H 3.479460 4.379167 2.208241 1.082513 2.119558 13 H 2.758815 3.788085 2.196645 1.083864 2.118827 14 H 2.979226 3.156242 3.032400 2.185454 1.075885 15 H 4.700162 4.564938 4.314936 3.501727 2.088442 16 H 4.545645 4.771077 3.605012 2.804466 2.090348 6 7 8 9 10 6 C 0.000000 7 H 4.832074 0.000000 8 H 3.789885 3.053420 0.000000 9 H 4.996129 2.416360 1.823934 0.000000 10 H 3.245692 3.053919 2.535874 3.744038 0.000000 11 H 4.344470 2.399943 3.669706 4.153788 1.760626 12 H 2.686871 3.937096 4.469623 5.329852 2.541848 13 H 3.301700 2.816506 4.259296 4.503570 3.080769 14 H 2.059930 3.470149 3.294791 3.734164 3.430960 15 H 1.074071 5.502551 4.100558 5.270636 4.112423 16 H 1.074915 5.381277 4.322897 5.712432 3.246895 11 12 13 14 15 11 H 0.000000 12 H 2.529072 0.000000 13 H 2.535933 1.760911 0.000000 14 H 3.974678 3.012085 2.370227 0.000000 15 H 5.310256 3.743023 4.167199 2.400288 0.000000 16 H 4.400316 2.564556 3.711594 3.033518 1.822848 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 1.673676 0.107087 -0.176316 2 6 0 1.896950 -1.159981 0.075255 3 6 0 0.666366 0.980060 0.541619 4 6 0 -0.658730 1.098796 -0.303947 5 6 0 -1.299579 -0.260026 -0.475191 6 6 0 -2.235721 -0.788247 0.275632 7 1 0 2.219610 0.613337 -0.963131 8 1 0 1.397902 -1.687653 0.868156 9 1 0 2.611373 -1.724257 -0.493051 10 1 0 0.438705 0.568261 1.517346 11 1 0 1.101241 1.964918 0.674614 12 1 0 -1.370428 1.753763 0.182200 13 1 0 -0.435358 1.495758 -1.287454 14 1 0 -0.919746 -0.824347 -1.308736 15 1 0 -2.626918 -1.770808 0.088103 16 1 0 -2.674158 -0.255106 1.099632 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7217857 2.3186289 1.8702057 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 220.2217088981 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= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.006012 0.008025 0.006699 Ang= -1.38 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=4723327. 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) = -231.689148305 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.003007624 0.007220199 -0.009204313 2 6 -0.005839320 -0.003852059 0.003415357 3 6 0.003673403 0.006073812 0.004517324 4 6 -0.002150591 -0.010162641 0.003317124 5 6 -0.006044103 0.011176397 0.005973624 6 6 0.006393759 -0.004472312 -0.002534096 7 1 0.001264692 -0.003422613 0.004163460 8 1 0.001549572 0.001532773 -0.000109559 9 1 -0.000554142 -0.000286439 0.000573080 10 1 0.002323269 0.000805448 0.000552309 11 1 0.002749736 -0.001117107 -0.001158317 12 1 -0.002628609 0.000015447 -0.005409702 13 1 -0.001237421 -0.000006854 -0.003922392 14 1 -0.001270576 -0.002744310 0.000820630 15 1 -0.000490071 0.000439306 -0.000497693 16 1 -0.000747222 -0.001199047 -0.000496836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176397 RMS 0.004028779 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 0.010671428 RMS 0.002805265 Search for a local minimum. Step number 13 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 10 12 13 DE= -1.28D-04 DEPred=-7.45D-04 R= 1.72D-01 Trust test= 1.72D-01 RLast= 7.87D-01 DXMaxT set to 7.49D-01 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00266 0.00826 0.01280 0.01618 Eigenvalues --- 0.02654 0.02691 0.02875 0.03767 0.04293 Eigenvalues --- 0.04997 0.05349 0.05994 0.09098 0.10674 Eigenvalues --- 0.12604 0.12878 0.15102 0.15876 0.15996 Eigenvalues --- 0.16011 0.16140 0.16672 0.17008 0.21442 Eigenvalues --- 0.22789 0.26658 0.28902 0.31280 0.36679 Eigenvalues --- 0.37006 0.37213 0.37222 0.37230 0.37231 Eigenvalues --- 0.37247 0.37287 0.37516 0.38514 0.49130 Eigenvalues --- 0.54057 4.21117 RFO step: Lambda=-2.14292037D-04 EMin= 2.27246480D-03 Quartic linear search produced a step of -0.41391. Iteration 1 RMS(Cart)= 0.06310623 RMS(Int)= 0.00158514 Iteration 2 RMS(Cart)= 0.00300673 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00002274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47734 0.00623 -0.00053 0.00061 0.00008 2.47743 R2 2.86104 0.00014 -0.00099 -0.00088 -0.00186 2.85918 R3 2.04703 -0.00452 -0.00013 -0.00320 -0.00333 2.04370 R4 2.03194 -0.00100 -0.00001 -0.00058 -0.00059 2.03135 R5 2.02807 0.00061 -0.00013 0.00033 0.00020 2.02828 R6 2.97892 -0.01067 0.00054 0.00236 0.00289 2.98181 R7 2.04706 -0.00065 0.00033 -0.00010 0.00023 2.04730 R8 2.04994 0.00027 0.00027 -0.00128 -0.00101 2.04893 R9 2.85743 0.00168 -0.00128 -0.00010 -0.00138 2.85605 R10 2.04565 0.00123 0.00010 -0.00052 -0.00042 2.04523 R11 2.04821 0.00012 0.00066 0.00002 0.00069 2.04889 R12 2.47771 0.00601 -0.00039 0.00112 0.00073 2.47844 R13 2.03313 -0.00046 -0.00025 -0.00052 -0.00077 2.03236 R14 2.02970 -0.00065 -0.00008 -0.00018 -0.00026 2.02944 R15 2.03130 0.00068 -0.00016 0.00017 0.00001 2.03131 A1 2.18905 -0.00111 0.00036 -0.00499 -0.00459 2.18447 A2 2.10047 -0.00193 -0.00022 -0.00162 -0.00179 2.09868 A3 1.99355 0.00304 -0.00013 0.00649 0.00641 1.99996 A4 2.13740 -0.00190 -0.00046 -0.00203 -0.00248 2.13493 A5 2.11758 0.00154 0.00021 0.00108 0.00130 2.11888 A6 2.02798 0.00038 0.00012 0.00107 0.00119 2.02917 A7 1.92660 0.00489 0.00834 0.00495 0.01330 1.93990 A8 1.92598 -0.00019 -0.00246 0.00083 -0.00160 1.92438 A9 1.89115 0.00035 -0.00305 0.00386 0.00083 1.89198 A10 1.91253 -0.00254 0.00159 -0.00271 -0.00114 1.91139 A11 1.91173 -0.00334 -0.00380 -0.00639 -0.01022 1.90151 A12 1.89542 0.00078 -0.00090 -0.00064 -0.00156 1.89387 A13 1.92764 0.00392 0.00652 0.00551 0.01205 1.93969 A14 1.93621 -0.00440 -0.00493 -0.00699 -0.01196 1.92424 A15 1.91886 -0.00338 0.00080 -0.00592 -0.00518 1.91369 A16 1.89224 0.00189 -0.00331 0.00268 -0.00060 1.89164 A17 1.88989 0.00171 0.00192 0.00639 0.00835 1.89824 A18 1.89801 0.00043 -0.00107 -0.00134 -0.00248 1.89553 A19 2.21402 -0.00937 -0.00091 -0.00904 -0.00993 2.20409 A20 1.99267 0.00634 0.00016 0.00663 0.00681 1.99948 A21 2.07649 0.00303 0.00065 0.00241 0.00308 2.07957 A22 2.12776 -0.00066 0.00010 -0.00063 -0.00053 2.12723 A23 2.12984 0.00036 -0.00086 0.00022 -0.00063 2.12921 A24 2.02529 0.00032 0.00063 0.00039 0.00102 2.02631 D1 -0.05154 0.00137 0.00537 -0.00180 0.00356 -0.04797 D2 3.11378 0.00014 0.01071 -0.00799 0.00272 3.11650 D3 3.10654 0.00133 -0.00638 0.00747 0.00108 3.10762 D4 -0.01133 0.00010 -0.00105 0.00128 0.00024 -0.01109 D5 -1.72456 -0.00108 -0.04739 0.01450 -0.03288 -1.75744 D6 0.39209 -0.00118 -0.04147 0.01492 -0.02654 0.36556 D7 2.46524 -0.00014 -0.04579 0.01696 -0.02885 2.43639 D8 1.40143 -0.00108 -0.03626 0.00567 -0.03058 1.37084 D9 -2.76510 -0.00117 -0.03035 0.00609 -0.02424 -2.78934 D10 -0.69195 -0.00013 -0.03467 0.00813 -0.02656 -0.71851 D11 1.08311 0.00054 -0.07810 -0.00732 -0.08543 0.99768 D12 -3.10147 0.00262 -0.08123 -0.00489 -0.08615 3.09557 D13 -1.00141 -0.00190 -0.08519 -0.01495 -0.10010 -1.10151 D14 -1.04152 -0.00072 -0.08159 -0.00979 -0.09136 -1.13288 D15 1.05709 0.00136 -0.08472 -0.00736 -0.09208 0.96501 D16 -3.12604 -0.00316 -0.08867 -0.01741 -0.10603 3.05112 D17 -3.11913 0.00189 -0.07915 -0.00352 -0.08269 3.08136 D18 -1.02053 0.00396 -0.08228 -0.00109 -0.08341 -1.10394 D19 1.07953 -0.00055 -0.08624 -0.01114 -0.09736 0.98217 D20 1.64174 0.00011 0.07729 -0.02581 0.05147 1.69322 D21 -1.49617 0.00071 0.06583 -0.02869 0.03712 -1.45905 D22 -0.48304 0.00189 0.08150 -0.02233 0.05916 -0.42388 D23 2.66223 0.00249 0.07004 -0.02521 0.04481 2.70704 D24 -2.53949 -0.00060 0.08353 -0.02574 0.05783 -2.48166 D25 0.60578 0.00000 0.07208 -0.02862 0.04348 0.64926 D26 -3.12727 0.00043 -0.00919 -0.00444 -0.01363 -3.14089 D27 0.04133 -0.00084 -0.00429 -0.00346 -0.00774 0.03359 D28 0.01049 -0.00019 0.00276 -0.00143 0.00132 0.01182 D29 -3.10410 -0.00145 0.00767 -0.00045 0.00721 -3.09689 Item Value Threshold Converged? Maximum Force 0.010671 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.190135 0.001800 NO RMS Displacement 0.063157 0.001200 NO Predicted change in Energy=-2.641379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388895 0.665978 0.022222 2 6 0 -1.934847 -0.044845 0.978978 3 6 0 -0.274802 0.194319 -0.886369 4 6 0 1.120180 0.766106 -0.420673 5 6 0 1.419398 0.376018 1.008489 6 6 0 2.156729 -0.636013 1.398697 7 1 0 -1.720548 1.678930 -0.160898 8 1 0 -1.652602 -1.064298 1.170186 9 1 0 -2.708401 0.358989 1.603912 10 1 0 -0.235561 -0.888255 -0.900952 11 1 0 -0.481203 0.544859 -1.891412 12 1 0 1.911592 0.383162 -1.051839 13 1 0 1.113131 1.847916 -0.492687 14 1 0 0.976363 1.017719 1.749157 15 1 0 2.322672 -0.849441 2.438046 16 1 0 2.653995 -1.281966 0.698036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310998 0.000000 3 C 1.513011 2.508479 0.000000 4 C 2.549831 3.456856 1.577907 0.000000 5 C 2.990536 3.380673 2.548297 1.511358 0.000000 6 C 4.020113 4.155314 3.438506 2.520015 1.311536 7 H 1.081480 2.077653 2.195577 2.995074 3.595039 8 H 2.093136 1.074945 2.777025 3.683685 3.396740 9 H 2.082566 1.073318 3.485831 4.350025 4.170556 10 H 2.144311 2.670777 1.083383 2.192170 2.825463 11 H 2.121455 3.271081 1.084247 2.185510 3.471342 12 H 3.482356 4.370640 2.200764 1.082289 2.118315 13 H 2.814648 3.877952 2.194477 1.084228 2.124574 14 H 2.949656 3.193331 3.031402 2.189099 1.075476 15 H 4.680644 4.571949 4.346038 3.496892 2.088370 16 H 4.538300 4.760973 3.642473 2.792614 2.090340 6 7 8 9 10 6 C 0.000000 7 H 4.777507 0.000000 8 H 3.840137 3.049869 0.000000 9 H 4.970074 2.415088 1.824439 0.000000 10 H 3.327922 3.056682 2.515673 3.734287 0.000000 11 H 4.379265 2.411799 3.651705 4.148765 1.759309 12 H 2.665321 3.957932 4.442524 5.328971 2.499906 13 H 3.291858 2.858037 4.346886 4.606163 3.077707 14 H 2.061775 3.370287 3.403155 3.745999 3.482036 15 H 1.073935 5.430911 4.178090 5.240971 4.206539 16 H 1.074921 5.351756 4.337867 5.680549 3.325854 11 12 13 14 15 11 H 0.000000 12 H 2.540963 0.000000 13 H 2.489235 1.759458 0.000000 14 H 3.949916 3.020413 2.394534 0.000000 15 H 5.343220 3.723923 4.162682 2.402791 0.000000 16 H 4.457802 2.527029 3.686223 3.034445 1.823318 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 1.658578 0.093830 -0.213003 2 6 0 1.908780 -1.155131 0.097175 3 6 0 0.686415 0.994846 0.516566 4 6 0 -0.681295 1.105853 -0.262432 5 6 0 -1.299800 -0.256741 -0.474541 6 6 0 -2.228816 -0.811345 0.266722 7 1 0 2.153624 0.555316 -1.056543 8 1 0 1.459318 -1.637641 0.946101 9 1 0 2.595292 -1.747308 -0.477315 10 1 0 0.504123 0.618756 1.516088 11 1 0 1.127811 1.982037 0.595410 12 1 0 -1.381128 1.715431 0.294342 13 1 0 -0.513748 1.567086 -1.229252 14 1 0 -0.924485 -0.789811 -1.329890 15 1 0 -2.618872 -1.788299 0.050499 16 1 0 -2.665108 -0.303436 1.107634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6814167 2.3192100 1.8626895 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 220.0466161237 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000164 -0.003836 -0.002035 Ang= 0.50 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=4723299. 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) = -231.689453851 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.003697851 0.006771434 -0.007852539 2 6 -0.005844921 -0.003680121 0.003162047 3 6 0.004786700 0.005182654 0.004442624 4 6 -0.004256926 -0.008706924 0.002606749 5 6 -0.004512969 0.010342952 0.003923316 6 6 0.006082183 -0.003836977 -0.001649131 7 1 0.001083968 -0.002534789 0.003229858 8 1 0.001497719 0.001235637 0.000277229 9 1 -0.000498081 -0.000384083 0.000452794 10 1 0.002107372 0.000631697 0.000949490 11 1 0.002231202 -0.001365844 -0.001795564 12 1 -0.002066331 0.000293110 -0.005170029 13 1 -0.001014993 -0.000108967 -0.002586987 14 1 -0.001731998 -0.002673788 0.000786078 15 1 -0.000629611 0.000083324 -0.000421797 16 1 -0.000931163 -0.001249313 -0.000354139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010342952 RMS 0.003643804 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 0.010979382 RMS 0.002477033 Search for a local minimum. Step number 14 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 10 11 9 12 13 14 DE= -3.06D-04 DEPred=-2.64D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.2589D+00 9.3414D-01 Trust test= 1.16D+00 RLast= 3.11D-01 DXMaxT set to 9.34D-01 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00292 0.00833 0.01380 0.01648 Eigenvalues --- 0.02675 0.02710 0.02869 0.04097 0.04506 Eigenvalues --- 0.04839 0.05362 0.06080 0.09204 0.10629 Eigenvalues --- 0.12551 0.12869 0.15193 0.15910 0.16005 Eigenvalues --- 0.16015 0.16140 0.16702 0.17067 0.21501 Eigenvalues --- 0.22588 0.27184 0.28979 0.31777 0.36835 Eigenvalues --- 0.37194 0.37210 0.37225 0.37229 0.37235 Eigenvalues --- 0.37261 0.37430 0.37455 0.38426 0.47959 Eigenvalues --- 0.54204 2.25723 RFO step: Lambda=-2.61182841D-04 EMin= 2.32796202D-03 Quartic linear search produced a step of 0.26284. Iteration 1 RMS(Cart)= 0.01377062 RMS(Int)= 0.00012294 Iteration 2 RMS(Cart)= 0.00012925 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47743 0.00639 0.00002 0.00127 0.00129 2.47872 R2 2.85918 0.00005 -0.00049 -0.00082 -0.00131 2.85786 R3 2.04370 -0.00325 -0.00087 -0.00227 -0.00315 2.04055 R4 2.03135 -0.00073 -0.00016 -0.00051 -0.00067 2.03068 R5 2.02828 0.00048 0.00005 0.00006 0.00011 2.02839 R6 2.98181 -0.01098 0.00076 -0.00279 -0.00203 2.97978 R7 2.04730 -0.00057 0.00006 0.00014 0.00020 2.04750 R8 2.04893 0.00080 -0.00027 -0.00050 -0.00077 2.04816 R9 2.85605 0.00113 -0.00036 -0.00101 -0.00137 2.85468 R10 2.04523 0.00140 -0.00011 0.00001 -0.00011 2.04512 R11 2.04889 0.00007 0.00018 0.00023 0.00041 2.04930 R12 2.47844 0.00568 0.00019 0.00100 0.00119 2.47964 R13 2.03236 -0.00034 -0.00020 -0.00099 -0.00119 2.03116 R14 2.02944 -0.00052 -0.00007 -0.00012 -0.00018 2.02926 R15 2.03131 0.00055 0.00000 -0.00001 -0.00001 2.03130 A1 2.18447 -0.00053 -0.00121 0.00117 -0.00007 2.18440 A2 2.09868 -0.00166 -0.00047 -0.00227 -0.00278 2.09590 A3 1.99996 0.00219 0.00168 0.00127 0.00292 2.00288 A4 2.13493 -0.00151 -0.00065 -0.00230 -0.00297 2.13195 A5 2.11888 0.00136 0.00034 0.00113 0.00145 2.12033 A6 2.02917 0.00018 0.00031 0.00095 0.00125 2.03042 A7 1.93990 0.00329 0.00350 0.00219 0.00569 1.94559 A8 1.92438 0.00030 -0.00042 0.00105 0.00062 1.92499 A9 1.89198 0.00046 0.00022 0.00321 0.00346 1.89545 A10 1.91139 -0.00221 -0.00030 -0.00008 -0.00040 1.91099 A11 1.90151 -0.00239 -0.00269 -0.00817 -0.01087 1.89064 A12 1.89387 0.00049 -0.00041 0.00170 0.00126 1.89513 A13 1.93969 0.00246 0.00317 0.00140 0.00456 1.94425 A14 1.92424 -0.00354 -0.00314 -0.00984 -0.01301 1.91123 A15 1.91369 -0.00251 -0.00136 -0.00268 -0.00413 1.90956 A16 1.89164 0.00202 -0.00016 0.00093 0.00079 1.89243 A17 1.89824 0.00148 0.00220 0.00905 0.01124 1.90948 A18 1.89553 0.00015 -0.00065 0.00144 0.00069 1.89622 A19 2.20409 -0.00757 -0.00261 -0.00779 -0.01041 2.19368 A20 1.99948 0.00515 0.00179 0.00469 0.00647 2.00595 A21 2.07957 0.00242 0.00081 0.00318 0.00398 2.08354 A22 2.12723 -0.00045 -0.00014 0.00049 0.00035 2.12757 A23 2.12921 0.00030 -0.00017 -0.00141 -0.00158 2.12763 A24 2.02631 0.00019 0.00027 0.00085 0.00112 2.02743 D1 -0.04797 0.00142 0.00094 0.00131 0.00223 -0.04574 D2 3.11650 0.00019 0.00071 0.01331 0.01401 3.13051 D3 3.10762 0.00136 0.00028 -0.01473 -0.01443 3.09319 D4 -0.01109 0.00013 0.00006 -0.00273 -0.00265 -0.01374 D5 -1.75744 -0.00082 -0.00864 0.02187 0.01322 -1.74422 D6 0.36556 -0.00120 -0.00697 0.02396 0.01698 0.38254 D7 2.43639 -0.00015 -0.00758 0.02857 0.02097 2.45735 D8 1.37084 -0.00079 -0.00804 0.03709 0.02906 1.39991 D9 -2.78934 -0.00118 -0.00637 0.03918 0.03282 -2.75652 D10 -0.71851 -0.00013 -0.00698 0.04378 0.03681 -0.68171 D11 0.99768 0.00070 -0.02245 0.02231 -0.00013 0.99755 D12 3.09557 0.00250 -0.02264 0.01788 -0.00478 3.09078 D13 -1.10151 -0.00107 -0.02631 0.01188 -0.01439 -1.11590 D14 -1.13288 -0.00034 -0.02401 0.01960 -0.00441 -1.13729 D15 0.96501 0.00146 -0.02420 0.01516 -0.00906 0.95594 D16 3.05112 -0.00211 -0.02787 0.00916 -0.01867 3.03245 D17 3.08136 0.00176 -0.02173 0.02241 0.00065 3.08201 D18 -1.10394 0.00356 -0.02192 0.01797 -0.00400 -1.10794 D19 0.98217 -0.00001 -0.02559 0.01197 -0.01360 0.96857 D20 1.69322 -0.00007 0.01353 -0.01024 0.00326 1.69647 D21 -1.45905 0.00086 0.00976 -0.00169 0.00804 -1.45101 D22 -0.42388 0.00146 0.01555 0.00048 0.01604 -0.40784 D23 2.70704 0.00239 0.01178 0.00904 0.02082 2.72786 D24 -2.48166 -0.00068 0.01520 -0.00678 0.00844 -2.47322 D25 0.64926 0.00025 0.01143 0.00177 0.01323 0.66249 D26 -3.14089 0.00088 -0.00358 0.00830 0.00471 -3.13618 D27 0.03359 -0.00080 -0.00203 0.01080 0.00877 0.04235 D28 0.01182 -0.00010 0.00035 -0.00062 -0.00027 0.01154 D29 -3.09689 -0.00178 0.00189 0.00189 0.00378 -3.09311 Item Value Threshold Converged? Maximum Force 0.010979 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.046268 0.001800 NO RMS Displacement 0.013769 0.001200 NO Predicted change in Energy=-1.461026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393842 0.668385 0.020188 2 6 0 -1.936919 -0.038509 0.982413 3 6 0 -0.274169 0.197599 -0.880807 4 6 0 1.120732 0.764409 -0.412424 5 6 0 1.421349 0.377088 1.016428 6 6 0 2.162784 -0.637261 1.394779 7 1 0 -1.745031 1.669599 -0.180397 8 1 0 -1.643649 -1.052791 1.182344 9 1 0 -2.724163 0.358955 1.594301 10 1 0 -0.236703 -0.885086 -0.899292 11 1 0 -0.466514 0.553759 -1.886225 12 1 0 1.903188 0.367837 -1.046237 13 1 0 1.118237 1.845325 -0.499815 14 1 0 0.977402 1.012448 1.761091 15 1 0 2.332806 -0.860440 2.431317 16 1 0 2.661693 -1.272138 0.685227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311682 0.000000 3 C 1.512316 2.508401 0.000000 4 C 2.553322 3.455355 1.576834 0.000000 5 C 3.000440 3.384057 2.550783 1.510631 0.000000 6 C 4.030359 4.163666 3.437153 2.513271 1.312166 7 H 1.079815 2.075231 2.195631 3.014267 3.623387 8 H 2.091759 1.074592 2.774084 3.672507 3.386192 9 H 2.084067 1.073377 3.486354 4.355980 4.185635 10 H 2.144222 2.673620 1.083491 2.191006 2.830583 11 H 2.123084 3.277492 1.083841 2.176193 3.467078 12 H 3.478217 4.361991 2.190258 1.082232 2.118217 13 H 2.822434 3.883273 2.190650 1.084445 2.132273 14 H 2.961742 3.194389 3.034803 2.192312 1.074846 15 H 4.694545 4.583170 4.345794 3.492294 2.089053 16 H 4.544807 4.770471 3.637564 2.779734 2.089999 6 7 8 9 10 6 C 0.000000 7 H 4.803520 0.000000 8 H 3.834935 3.046105 0.000000 9 H 4.991444 2.413719 1.824896 0.000000 10 H 3.328921 3.052587 2.518101 3.735385 0.000000 11 H 4.369979 2.406149 3.658246 4.153190 1.759865 12 H 2.652578 3.969102 4.423213 5.327748 2.484057 13 H 3.292992 2.886385 4.342436 4.621543 3.074181 14 H 2.064184 3.407766 3.386750 3.762508 3.486018 15 H 1.073837 5.463598 4.172425 5.268820 4.206654 16 H 1.074915 5.368644 4.339494 5.700380 3.325839 11 12 13 14 15 11 H 0.000000 12 H 2.521038 0.000000 13 H 2.470164 1.760027 0.000000 14 H 3.949456 3.025507 2.413548 0.000000 15 H 5.336414 3.713034 4.169877 2.407080 0.000000 16 H 4.442065 2.502562 3.674936 3.035400 1.823867 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 1.664955 0.096597 -0.209521 2 6 0 1.911350 -1.154745 0.096977 3 6 0 0.684713 0.993362 0.513000 4 6 0 -0.682739 1.098948 -0.265032 5 6 0 -1.301740 -0.262353 -0.478807 6 6 0 -2.234083 -0.805159 0.268106 7 1 0 2.182197 0.563868 -1.034215 8 1 0 1.448727 -1.639508 0.937057 9 1 0 2.613827 -1.741423 -0.463802 10 1 0 0.503122 0.621751 1.514440 11 1 0 1.113118 1.986303 0.585448 12 1 0 -1.376240 1.704624 0.303686 13 1 0 -0.515100 1.573399 -1.225665 14 1 0 -0.925642 -0.802756 -1.328399 15 1 0 -2.628488 -1.782536 0.062421 16 1 0 -2.670254 -0.283623 1.100691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7086878 2.3103857 1.8584711 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 220.0080294845 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000868 0.000561 -0.000051 Ang= 0.12 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=4723314. 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) = -231.689661358 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.002240480 0.005392246 -0.007645112 2 6 -0.005578274 -0.003697859 0.001942478 3 6 0.005200760 0.005104968 0.004676314 4 6 -0.004638962 -0.008400908 0.001468859 5 6 -0.003811578 0.008889111 0.002795255 6 6 0.005819595 -0.002771120 -0.001053652 7 1 0.001396547 -0.001092679 0.003277715 8 1 0.001618724 0.001056792 0.000810541 9 1 -0.000106797 -0.000206527 0.000624276 10 1 0.002012655 0.000706195 0.000973288 11 1 0.001144469 -0.001703946 -0.001974697 12 1 -0.001181662 0.000812699 -0.004610391 13 1 -0.000559310 -0.000265593 -0.001552245 14 1 -0.001910767 -0.002410721 0.000863661 15 1 -0.000533447 0.000012327 -0.000358343 16 1 -0.001112434 -0.001424986 -0.000237946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889111 RMS 0.003312662 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 0.009809584 RMS 0.002088375 Search for a local minimum. Step number 15 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 10 11 9 12 13 14 15 DE= -2.08D-04 DEPred=-1.46D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.5710D+00 2.5675D-01 Trust test= 1.42D+00 RLast= 8.56D-02 DXMaxT set to 9.34D-01 ITU= 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00271 0.01000 0.01436 0.01658 Eigenvalues --- 0.02678 0.02788 0.02902 0.04215 0.04803 Eigenvalues --- 0.05357 0.05384 0.06565 0.09216 0.09993 Eigenvalues --- 0.12754 0.12866 0.15320 0.15856 0.16007 Eigenvalues --- 0.16026 0.16130 0.16671 0.17221 0.20954 Eigenvalues --- 0.22126 0.26758 0.28845 0.30836 0.36761 Eigenvalues --- 0.37184 0.37219 0.37222 0.37231 0.37238 Eigenvalues --- 0.37259 0.37364 0.37670 0.38074 0.45950 Eigenvalues --- 0.54093 1.13405 RFO step: Lambda=-3.30131483D-04 EMin= 2.40734121D-03 Quartic linear search produced a step of 0.74379. Iteration 1 RMS(Cart)= 0.02260028 RMS(Int)= 0.00023011 Iteration 2 RMS(Cart)= 0.00032902 RMS(Int)= 0.00003963 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47872 0.00570 0.00096 0.00123 0.00219 2.48091 R2 2.85786 0.00018 -0.00098 0.00141 0.00043 2.85830 R3 2.04055 -0.00208 -0.00234 -0.00181 -0.00416 2.03640 R4 2.03068 -0.00040 -0.00050 0.00001 -0.00048 2.03020 R5 2.02839 0.00036 0.00008 0.00003 0.00012 2.02851 R6 2.97978 -0.00981 -0.00151 -0.00248 -0.00399 2.97580 R7 2.04750 -0.00065 0.00015 -0.00051 -0.00036 2.04714 R8 2.04816 0.00107 -0.00057 0.00011 -0.00047 2.04770 R9 2.85468 0.00100 -0.00102 0.00064 -0.00039 2.85429 R10 2.04512 0.00155 -0.00008 0.00135 0.00127 2.04639 R11 2.04930 -0.00014 0.00031 -0.00022 0.00009 2.04939 R12 2.47964 0.00512 0.00089 0.00160 0.00249 2.48212 R13 2.03116 -0.00004 -0.00089 -0.00003 -0.00091 2.03025 R14 2.02926 -0.00043 -0.00014 -0.00026 -0.00040 2.02886 R15 2.03130 0.00048 -0.00001 0.00036 0.00035 2.03165 A1 2.18440 -0.00078 -0.00005 -0.00413 -0.00422 2.18018 A2 2.09590 -0.00123 -0.00206 -0.00120 -0.00331 2.09259 A3 2.00288 0.00202 0.00217 0.00538 0.00751 2.01039 A4 2.13195 -0.00101 -0.00221 -0.00111 -0.00335 2.12861 A5 2.12033 0.00104 0.00108 0.00138 0.00244 2.12276 A6 2.03042 0.00002 0.00093 0.00022 0.00113 2.03155 A7 1.94559 0.00250 0.00423 0.00628 0.01052 1.95611 A8 1.92499 0.00054 0.00046 -0.00060 -0.00014 1.92486 A9 1.89545 0.00006 0.00257 0.00155 0.00417 1.89962 A10 1.91099 -0.00213 -0.00030 -0.00462 -0.00496 1.90603 A11 1.89064 -0.00122 -0.00808 -0.00129 -0.00941 1.88123 A12 1.89513 0.00019 0.00094 -0.00146 -0.00059 1.89454 A13 1.94425 0.00171 0.00339 0.00454 0.00794 1.95220 A14 1.91123 -0.00240 -0.00968 -0.00204 -0.01179 1.89945 A15 1.90956 -0.00186 -0.00307 -0.00574 -0.00893 1.90063 A16 1.89243 0.00185 0.00059 0.00593 0.00655 1.89898 A17 1.90948 0.00087 0.00836 0.00030 0.00867 1.91815 A18 1.89622 -0.00019 0.00052 -0.00306 -0.00273 1.89349 A19 2.19368 -0.00570 -0.00774 -0.00511 -0.01287 2.18081 A20 2.00595 0.00404 0.00481 0.00348 0.00828 2.01423 A21 2.08354 0.00166 0.00296 0.00156 0.00451 2.08805 A22 2.12757 -0.00040 0.00026 -0.00009 0.00015 2.12773 A23 2.12763 0.00040 -0.00117 0.00020 -0.00099 2.12665 A24 2.02743 0.00005 0.00083 -0.00022 0.00060 2.02804 D1 -0.04574 0.00149 0.00166 -0.00304 -0.00137 -0.04711 D2 3.13051 -0.00045 0.01042 -0.02076 -0.01033 3.12018 D3 3.09319 0.00194 -0.01073 0.02109 0.01035 3.10354 D4 -0.01374 0.00000 -0.00197 0.00337 0.00139 -0.01235 D5 -1.74422 -0.00031 0.00983 0.01956 0.02941 -1.71481 D6 0.38254 -0.00094 0.01263 0.01754 0.03018 0.41272 D7 2.45735 -0.00035 0.01560 0.01635 0.03193 2.48928 D8 1.39991 -0.00073 0.02161 -0.00342 0.01820 1.41810 D9 -2.75652 -0.00136 0.02441 -0.00544 0.01897 -2.73755 D10 -0.68171 -0.00078 0.02738 -0.00663 0.02072 -0.66099 D11 0.99755 0.00045 -0.00010 0.01667 0.01658 1.01413 D12 3.09078 0.00228 -0.00356 0.02560 0.02199 3.11278 D13 -1.11590 -0.00050 -0.01070 0.01721 0.00658 -1.10932 D14 -1.13729 -0.00044 -0.00328 0.01643 0.01316 -1.12413 D15 0.95594 0.00139 -0.00674 0.02535 0.01857 0.97452 D16 3.03245 -0.00139 -0.01389 0.01696 0.00316 3.03561 D17 3.08201 0.00125 0.00049 0.02155 0.02199 3.10401 D18 -1.10794 0.00308 -0.00297 0.03048 0.02741 -1.08053 D19 0.96857 0.00030 -0.01012 0.02208 0.01199 0.98056 D20 1.69647 0.00024 0.00242 0.00026 0.00266 1.69913 D21 -1.45101 0.00109 0.00598 -0.01239 -0.00643 -1.45744 D22 -0.40784 0.00094 0.01193 -0.00388 0.00806 -0.39978 D23 2.72786 0.00179 0.01549 -0.01652 -0.00103 2.72683 D24 -2.47322 -0.00040 0.00628 -0.00380 0.00250 -2.47072 D25 0.66249 0.00045 0.00984 -0.01645 -0.00659 0.65589 D26 -3.13618 0.00081 0.00351 -0.01195 -0.00844 3.13857 D27 0.04235 -0.00106 0.00652 -0.00792 -0.00139 0.04096 D28 0.01154 -0.00008 -0.00020 0.00120 0.00100 0.01254 D29 -3.09311 -0.00195 0.00281 0.00524 0.00804 -3.08507 Item Value Threshold Converged? Maximum Force 0.009810 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.066295 0.001800 NO RMS Displacement 0.022667 0.001200 NO Predicted change in Energy=-2.128336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411169 0.670349 0.002819 2 6 0 -1.946290 -0.025277 0.979191 3 6 0 -0.273224 0.197642 -0.874348 4 6 0 1.116692 0.762789 -0.396338 5 6 0 1.422210 0.371404 1.030149 6 6 0 2.174670 -0.644301 1.387058 7 1 0 -1.777973 1.659822 -0.215479 8 1 0 -1.630032 -1.027251 1.203306 9 1 0 -2.741263 0.370438 1.582265 10 1 0 -0.232794 -0.884839 -0.886196 11 1 0 -0.442557 0.547362 -1.885881 12 1 0 1.893812 0.369992 -1.040134 13 1 0 1.107068 1.843297 -0.488710 14 1 0 0.986122 1.000317 1.784173 15 1 0 2.361986 -0.877047 2.418277 16 1 0 2.669944 -1.265518 0.662740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312841 0.000000 3 C 1.512545 2.506880 0.000000 4 C 2.560850 3.448911 1.574723 0.000000 5 C 3.028664 3.392159 2.555738 1.510427 0.000000 6 C 4.062347 4.187106 3.437297 2.505938 1.313483 7 H 1.077616 2.072467 2.199170 3.035863 3.667803 8 H 2.090673 1.074337 2.767298 3.647958 3.361904 9 H 2.086563 1.073439 3.486549 4.353462 4.199921 10 H 2.144184 2.674805 1.083300 2.185350 2.826581 11 H 2.126153 3.285995 1.083595 2.167119 3.465768 12 H 3.478630 4.356638 2.180191 1.082902 2.123318 13 H 2.821157 3.869018 2.182225 1.084492 2.138391 14 H 3.004847 3.209187 3.049258 2.197293 1.074363 15 H 4.739786 4.621442 4.352088 3.487389 2.090146 16 H 4.564927 4.790403 3.628459 2.765551 2.090776 6 7 8 9 10 6 C 0.000000 7 H 4.847731 0.000000 8 H 3.828337 3.042235 0.000000 9 H 5.023365 2.412949 1.825371 0.000000 10 H 3.319853 3.051678 2.517652 3.736500 0.000000 11 H 4.356842 2.410632 3.665049 4.164540 1.759140 12 H 2.645550 3.978156 4.404859 5.325495 2.474016 13 H 3.293391 2.903753 4.312155 4.611714 3.065282 14 H 2.067635 3.474734 3.360461 3.785620 3.488616 15 H 1.073625 5.523734 4.175514 5.319613 4.201486 16 H 1.075102 5.395633 4.340366 5.727394 3.312100 11 12 13 14 15 11 H 0.000000 12 H 2.491058 0.000000 13 H 2.456191 1.758881 0.000000 14 H 3.964289 3.032807 2.427188 0.000000 15 H 5.331059 3.706063 4.174407 2.412382 0.000000 16 H 4.412445 2.485368 3.665127 3.037577 1.824187 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 1.684796 0.103075 -0.198266 2 6 0 1.916540 -1.155020 0.096765 3 6 0 0.683058 0.987975 0.509736 4 6 0 -0.678736 1.085823 -0.274928 5 6 0 -1.307137 -0.271986 -0.481939 6 6 0 -2.250688 -0.787386 0.272588 7 1 0 2.223395 0.573775 -1.004248 8 1 0 1.424110 -1.647286 0.914926 9 1 0 2.627521 -1.740674 -0.454403 10 1 0 0.492696 0.615076 1.508860 11 1 0 1.092964 1.988042 0.587330 12 1 0 -1.364083 1.705113 0.290277 13 1 0 -0.498369 1.559206 -1.233833 14 1 0 -0.940744 -0.825520 -1.326695 15 1 0 -2.665288 -1.758553 0.078647 16 1 0 -2.679202 -0.244064 1.095401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7674412 2.2867357 1.8479270 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 219.8352277108 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002046 0.001165 0.001237 Ang= 0.30 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=4723299. 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) = -231.689960544 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.003089600 0.003690829 -0.005008656 2 6 -0.004314615 -0.003120911 0.001289317 3 6 0.004636827 0.004110385 0.003880127 4 6 -0.005883089 -0.006605231 0.000173421 5 6 -0.001510674 0.006860701 0.001111471 6 6 0.005057763 -0.001129198 -0.000513687 7 1 0.001080614 0.000252662 0.002220987 8 1 0.001207514 0.000739967 0.000844188 9 1 -0.000213744 -0.000216531 0.000277335 10 1 0.001455276 0.000451673 0.000863468 11 1 0.000246611 -0.001830473 -0.002048541 12 1 -0.000669722 0.000918602 -0.003155965 13 1 0.000231305 -0.000069231 -0.000470914 14 1 -0.002368116 -0.002380383 0.000778446 15 1 -0.000680157 -0.000272573 -0.000176034 16 1 -0.001365395 -0.001400288 -0.000064962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006860701 RMS 0.002642748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008511603 RMS 0.001565371 Search for a local minimum. Step number 16 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 10 9 12 13 14 15 16 DE= -2.99D-04 DEPred=-2.13D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.5710D+00 2.7168D-01 Trust test= 1.41D+00 RLast= 9.06D-02 DXMaxT set to 9.34D-01 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00272 0.01161 0.01567 0.01754 Eigenvalues --- 0.02695 0.02859 0.03038 0.04156 0.04933 Eigenvalues --- 0.05351 0.05412 0.06481 0.09280 0.10017 Eigenvalues --- 0.12631 0.13107 0.15258 0.15735 0.16001 Eigenvalues --- 0.16019 0.16104 0.16484 0.17182 0.20279 Eigenvalues --- 0.22290 0.26547 0.28570 0.30484 0.36133 Eigenvalues --- 0.37087 0.37218 0.37223 0.37230 0.37247 Eigenvalues --- 0.37267 0.37282 0.37826 0.38239 0.44224 Eigenvalues --- 0.54114 0.69685 RFO step: Lambda=-3.63262552D-04 EMin= 2.41361180D-03 Quartic linear search produced a step of 0.70074. Iteration 1 RMS(Cart)= 0.02778417 RMS(Int)= 0.00027374 Iteration 2 RMS(Cart)= 0.00035701 RMS(Int)= 0.00004038 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48091 0.00452 0.00153 0.00145 0.00298 2.48389 R2 2.85830 -0.00044 0.00030 0.00010 0.00041 2.85871 R3 2.03640 -0.00059 -0.00291 -0.00061 -0.00353 2.03287 R4 2.03020 -0.00016 -0.00034 -0.00005 -0.00039 2.02982 R5 2.02851 0.00023 0.00008 -0.00002 0.00007 2.02857 R6 2.97580 -0.00851 -0.00280 -0.00543 -0.00822 2.96757 R7 2.04714 -0.00041 -0.00025 0.00027 0.00002 2.04716 R8 2.04770 0.00128 -0.00033 0.00036 0.00003 2.04773 R9 2.85429 0.00046 -0.00027 -0.00008 -0.00035 2.85394 R10 2.04639 0.00106 0.00089 0.00000 0.00089 2.04728 R11 2.04939 -0.00003 0.00006 0.00102 0.00108 2.05048 R12 2.48212 0.00369 0.00174 0.00086 0.00260 2.48473 R13 2.03025 0.00011 -0.00064 -0.00021 -0.00085 2.02941 R14 2.02886 -0.00023 -0.00028 -0.00011 -0.00039 2.02847 R15 2.03165 0.00022 0.00025 -0.00004 0.00021 2.03186 A1 2.18018 -0.00038 -0.00296 -0.00125 -0.00425 2.17593 A2 2.09259 -0.00072 -0.00232 -0.00118 -0.00353 2.08906 A3 2.01039 0.00110 0.00526 0.00258 0.00780 2.01819 A4 2.12861 -0.00049 -0.00235 -0.00148 -0.00384 2.12477 A5 2.12276 0.00060 0.00171 0.00111 0.00281 2.12557 A6 2.03155 -0.00008 0.00079 0.00014 0.00092 2.03247 A7 1.95611 0.00001 0.00737 -0.00059 0.00679 1.96289 A8 1.92486 0.00096 -0.00009 -0.00163 -0.00171 1.92315 A9 1.89962 0.00031 0.00292 0.00309 0.00604 1.90566 A10 1.90603 -0.00108 -0.00347 0.00106 -0.00244 1.90359 A11 1.88123 0.00011 -0.00660 0.00031 -0.00634 1.87489 A12 1.89454 -0.00033 -0.00041 -0.00225 -0.00271 1.89183 A13 1.95220 0.00031 0.00557 0.00225 0.00783 1.96002 A14 1.89945 -0.00112 -0.00826 -0.00290 -0.01123 1.88822 A15 1.90063 -0.00062 -0.00626 0.00222 -0.00415 1.89647 A16 1.89898 0.00148 0.00459 0.00090 0.00554 1.90452 A17 1.91815 0.00037 0.00607 0.00014 0.00622 1.92437 A18 1.89349 -0.00046 -0.00191 -0.00281 -0.00489 1.88860 A19 2.18081 -0.00325 -0.00902 -0.00245 -0.01153 2.16928 A20 2.01423 0.00254 0.00580 0.00197 0.00771 2.02193 A21 2.08805 0.00072 0.00316 0.00081 0.00391 2.09196 A22 2.12773 -0.00027 0.00011 0.00016 0.00023 2.12795 A23 2.12665 0.00037 -0.00069 0.00013 -0.00061 2.12604 A24 2.02804 -0.00002 0.00042 0.00048 0.00086 2.02890 D1 -0.04711 0.00133 -0.00096 0.00754 0.00658 -0.04053 D2 3.12018 -0.00003 -0.00724 0.01859 0.01135 3.13153 D3 3.10354 0.00148 0.00725 -0.01306 -0.00580 3.09774 D4 -0.01235 0.00011 0.00097 -0.00201 -0.00103 -0.01338 D5 -1.71481 -0.00033 0.02061 -0.01454 0.00608 -1.70873 D6 0.41272 -0.00103 0.02115 -0.01474 0.00641 0.41913 D7 2.48928 -0.00067 0.02238 -0.01658 0.00577 2.49505 D8 1.41810 -0.00048 0.01275 0.00518 0.01796 1.43606 D9 -2.73755 -0.00118 0.01329 0.00498 0.01829 -2.71926 D10 -0.66099 -0.00082 0.01452 0.00315 0.01765 -0.64334 D11 1.01413 0.00027 0.01162 0.01794 0.02958 1.04371 D12 3.11278 0.00157 0.01541 0.01855 0.03391 -3.13650 D13 -1.10932 0.00003 0.00461 0.01479 0.01947 -1.08984 D14 -1.12413 -0.00020 0.00922 0.01966 0.02892 -1.09521 D15 0.97452 0.00111 0.01302 0.02027 0.03324 1.00776 D16 3.03561 -0.00043 0.00222 0.01651 0.01881 3.05442 D17 3.10401 0.00073 0.01541 0.02160 0.03698 3.14099 D18 -1.08053 0.00203 0.01920 0.02221 0.04131 -1.03922 D19 0.98056 0.00049 0.00840 0.01845 0.02688 1.00744 D20 1.69913 0.00016 0.00186 -0.00828 -0.00643 1.69271 D21 -1.45744 0.00129 -0.00451 0.01759 0.01308 -1.44436 D22 -0.39978 0.00038 0.00565 -0.00667 -0.00103 -0.40082 D23 2.72683 0.00151 -0.00072 0.01920 0.01847 2.74530 D24 -2.47072 -0.00017 0.00175 -0.00388 -0.00211 -2.47283 D25 0.65589 0.00096 -0.00462 0.02199 0.01740 0.67329 D26 3.13857 0.00120 -0.00592 0.02094 0.01502 -3.12960 D27 0.04096 -0.00108 -0.00098 -0.00080 -0.00178 0.03918 D28 0.01254 0.00002 0.00070 -0.00595 -0.00524 0.00730 D29 -3.08507 -0.00226 0.00564 -0.02769 -0.02205 -3.10712 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.070197 0.001800 NO RMS Displacement 0.027793 0.001200 NO Predicted change in Energy=-2.451306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421706 0.676492 -0.007991 2 6 0 -1.961719 -0.007508 0.975995 3 6 0 -0.268823 0.193915 -0.860299 4 6 0 1.112803 0.765352 -0.380055 5 6 0 1.433515 0.369934 1.041779 6 6 0 2.197522 -0.647526 1.373332 7 1 0 -1.805160 1.651353 -0.252625 8 1 0 -1.631401 -0.999392 1.222605 9 1 0 -2.774305 0.384364 1.557792 10 1 0 -0.225930 -0.888521 -0.852961 11 1 0 -0.418789 0.523253 -1.881702 12 1 0 1.884051 0.382366 -1.037468 13 1 0 1.093069 1.846154 -0.474095 14 1 0 0.989681 0.977372 1.808149 15 1 0 2.391750 -0.901252 2.398088 16 1 0 2.682644 -1.257180 0.632347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314420 0.000000 3 C 1.512762 2.505683 0.000000 4 C 2.563213 3.448024 1.570371 0.000000 5 C 3.057496 3.416783 2.558679 1.510240 0.000000 6 C 4.093884 4.226912 3.432199 2.499441 1.314860 7 H 1.075750 2.070227 2.203117 3.052170 3.715715 8 H 2.089720 1.074133 2.760270 3.635037 3.361765 9 H 2.089627 1.073474 3.487245 4.360047 4.239366 10 H 2.143157 2.670998 1.083311 2.179711 2.815583 11 H 2.130755 3.290710 1.083613 2.158548 3.464286 12 H 3.474818 4.358439 2.168356 1.083372 2.127535 13 H 2.812374 3.856236 2.175729 1.085065 2.143129 14 H 3.033756 3.220750 3.052582 2.201897 1.073915 15 H 4.777126 4.666243 4.346852 3.483009 2.091340 16 H 4.582009 4.821814 3.611763 2.753180 2.091760 6 7 8 9 10 6 C 0.000000 7 H 4.893878 0.000000 8 H 3.848009 3.038577 0.000000 9 H 5.081130 2.412906 1.825749 0.000000 10 H 3.299633 3.050465 2.509107 3.731780 0.000000 11 H 4.337171 2.418372 3.664096 4.171075 1.757444 12 H 2.640246 3.979521 4.401771 5.332510 2.470064 13 H 3.294122 2.913198 4.289366 4.606731 3.059697 14 H 2.070807 3.537256 3.334745 3.818629 3.469982 15 H 1.073418 5.581767 4.192509 5.389529 4.173934 16 H 1.075213 5.420621 4.361862 5.773163 3.286617 11 12 13 14 15 11 H 0.000000 12 H 2.456756 0.000000 13 H 2.452986 1.756622 0.000000 14 H 3.975552 3.041623 2.444199 0.000000 15 H 5.314597 3.702497 4.181417 2.417241 0.000000 16 H 4.371415 2.472680 3.658094 3.040043 1.824595 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 1.699525 0.114327 -0.190727 2 6 0 1.936339 -1.146872 0.093873 3 6 0 0.673720 0.976902 0.510797 4 6 0 -0.676782 1.070526 -0.285093 5 6 0 -1.317615 -0.281938 -0.487574 6 6 0 -2.270021 -0.772039 0.275042 7 1 0 2.259695 0.598837 -0.970917 8 1 0 1.424909 -1.651654 0.892245 9 1 0 2.670469 -1.719031 -0.440947 10 1 0 0.474028 0.588730 1.502265 11 1 0 1.062555 1.983510 0.609609 12 1 0 -1.355018 1.704585 0.273171 13 1 0 -0.483206 1.541769 -1.243125 14 1 0 -0.945604 -0.857229 -1.314581 15 1 0 -2.691524 -1.744057 0.102582 16 1 0 -2.687295 -0.210891 1.091790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8502158 2.2544970 1.8348319 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 219.6473355311 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000998 0.001216 -0.000593 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=4723258. 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) = -231.690309028 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.001877067 0.001064350 -0.003422629 2 6 -0.003191327 -0.002487658 -0.000233302 3 6 0.003749721 0.003269002 0.003823156 4 6 -0.004923381 -0.004106387 -0.001167781 5 6 -0.001307776 0.003313324 -0.000253493 6 6 0.003152557 -0.000265656 -0.000041427 7 1 0.001310877 0.001681538 0.001623703 8 1 0.001028974 0.000542319 0.001147061 9 1 0.000102163 0.000047682 0.000319307 10 1 0.001205213 0.000346937 0.000824059 11 1 -0.000718415 -0.001565999 -0.001777039 12 1 0.000108860 0.000903999 -0.001797200 13 1 0.000510662 -0.000194253 0.000255295 14 1 -0.001782399 -0.001600582 0.000638518 15 1 -0.000281429 -0.000133461 -0.000018060 16 1 -0.000841366 -0.000815156 0.000079832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923381 RMS 0.001869603 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 0.006478835 RMS 0.001134779 Search for a local minimum. Step number 17 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 10 13 14 15 16 17 DE= -3.48D-04 DEPred=-2.45D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.5710D+00 3.3198D-01 Trust test= 1.42D+00 RLast= 1.11D-01 DXMaxT set to 9.34D-01 ITU= 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.01185 0.01638 0.01670 Eigenvalues --- 0.02696 0.02901 0.03156 0.04221 0.04859 Eigenvalues --- 0.05113 0.05401 0.05567 0.09312 0.10375 Eigenvalues --- 0.12791 0.13966 0.15269 0.15645 0.15992 Eigenvalues --- 0.16018 0.16093 0.16300 0.17174 0.20721 Eigenvalues --- 0.22157 0.26168 0.27969 0.29787 0.34794 Eigenvalues --- 0.37063 0.37218 0.37224 0.37229 0.37247 Eigenvalues --- 0.37268 0.37271 0.37756 0.38431 0.44590 Eigenvalues --- 0.54087 0.56426 RFO step: Lambda=-4.56072582D-04 EMin= 2.36753354D-03 Quartic linear search produced a step of 0.75385. Iteration 1 RMS(Cart)= 0.04661749 RMS(Int)= 0.00079509 Iteration 2 RMS(Cart)= 0.00112233 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48389 0.00276 0.00225 0.00176 0.00401 2.48791 R2 2.85871 -0.00091 0.00031 0.00015 0.00046 2.85917 R3 2.03287 0.00069 -0.00266 -0.00037 -0.00303 2.02984 R4 2.02982 0.00008 -0.00029 0.00009 -0.00020 2.02961 R5 2.02857 0.00011 0.00005 -0.00017 -0.00011 2.02846 R6 2.96757 -0.00648 -0.00620 -0.00834 -0.01454 2.95303 R7 2.04716 -0.00029 0.00001 0.00030 0.00032 2.04748 R8 2.04773 0.00130 0.00003 0.00087 0.00089 2.04862 R9 2.85394 0.00003 -0.00027 -0.00033 -0.00060 2.85334 R10 2.04728 0.00085 0.00067 0.00086 0.00153 2.04880 R11 2.05048 -0.00022 0.00082 0.00109 0.00190 2.05238 R12 2.48473 0.00212 0.00196 0.00088 0.00284 2.48757 R13 2.02941 0.00029 -0.00064 -0.00027 -0.00091 2.02849 R14 2.02847 -0.00004 -0.00030 -0.00013 -0.00042 2.02804 R15 2.03186 0.00003 0.00016 -0.00008 0.00008 2.03193 A1 2.17593 0.00002 -0.00320 0.00041 -0.00284 2.17309 A2 2.08906 -0.00018 -0.00266 -0.00129 -0.00400 2.08506 A3 2.01819 0.00016 0.00588 0.00094 0.00678 2.02497 A4 2.12477 0.00010 -0.00289 -0.00104 -0.00399 2.12077 A5 2.12557 0.00010 0.00212 0.00156 0.00362 2.12919 A6 2.03247 -0.00017 0.00070 0.00007 0.00071 2.03318 A7 1.96289 -0.00130 0.00511 0.00277 0.00789 1.97078 A8 1.92315 0.00122 -0.00129 -0.00163 -0.00291 1.92024 A9 1.90566 0.00002 0.00455 -0.00017 0.00441 1.91007 A10 1.90359 -0.00058 -0.00184 0.00010 -0.00175 1.90184 A11 1.87489 0.00112 -0.00478 -0.00071 -0.00554 1.86935 A12 1.89183 -0.00047 -0.00205 -0.00044 -0.00251 1.88931 A13 1.96002 -0.00146 0.00590 -0.00123 0.00467 1.96470 A14 1.88822 0.00048 -0.00846 -0.00094 -0.00945 1.87877 A15 1.89647 0.00019 -0.00313 0.00057 -0.00265 1.89383 A16 1.90452 0.00111 0.00418 0.00145 0.00567 1.91019 A17 1.92437 0.00034 0.00469 0.00264 0.00732 1.93169 A18 1.88860 -0.00065 -0.00369 -0.00264 -0.00645 1.88215 A19 2.16928 -0.00098 -0.00869 -0.00226 -0.01099 2.15830 A20 2.02193 0.00107 0.00581 0.00144 0.00721 2.02914 A21 2.09196 -0.00010 0.00295 0.00087 0.00378 2.09574 A22 2.12795 -0.00018 0.00017 0.00007 0.00021 2.12816 A23 2.12604 0.00028 -0.00046 -0.00106 -0.00154 2.12450 A24 2.02890 -0.00007 0.00065 0.00071 0.00133 2.03023 D1 -0.04053 0.00114 0.00496 0.00139 0.00636 -0.03418 D2 3.13153 -0.00052 0.00856 -0.02257 -0.01401 3.11752 D3 3.09774 0.00167 -0.00437 0.02705 0.02266 3.12040 D4 -0.01338 0.00001 -0.00078 0.00309 0.00230 -0.01108 D5 -1.70873 -0.00003 0.00458 -0.00785 -0.00324 -1.71198 D6 0.41913 -0.00080 0.00483 -0.00697 -0.00213 0.41700 D7 2.49505 -0.00063 0.00435 -0.00859 -0.00426 2.49079 D8 1.43606 -0.00054 0.01354 -0.03257 -0.01902 1.41704 D9 -2.71926 -0.00131 0.01378 -0.03169 -0.01791 -2.73718 D10 -0.64334 -0.00114 0.01330 -0.03332 -0.02005 -0.66339 D11 1.04371 0.00018 0.02230 0.01268 0.03500 1.07871 D12 -3.13650 0.00098 0.02556 0.01310 0.03862 -3.09788 D13 -1.08984 0.00057 0.01468 0.00975 0.02448 -1.06537 D14 -1.09521 -0.00009 0.02180 0.01282 0.03463 -1.06058 D15 1.00776 0.00071 0.02506 0.01323 0.03826 1.04602 D16 3.05442 0.00030 0.01418 0.00988 0.02411 3.07853 D17 3.14099 0.00016 0.02788 0.01368 0.04155 -3.10065 D18 -1.03922 0.00096 0.03114 0.01409 0.04517 -0.99405 D19 1.00744 0.00055 0.02026 0.01075 0.03103 1.03847 D20 1.69271 0.00069 -0.00484 0.05835 0.05348 1.74619 D21 -1.44436 0.00130 0.00986 0.04338 0.05323 -1.39112 D22 -0.40082 0.00027 -0.00078 0.05933 0.05854 -0.34228 D23 2.74530 0.00088 0.01392 0.04437 0.05829 2.80359 D24 -2.47283 0.00017 -0.00159 0.06010 0.05853 -2.41430 D25 0.67329 0.00078 0.01311 0.04514 0.05828 0.73157 D26 -3.12960 0.00058 0.01132 -0.01387 -0.00255 -3.13215 D27 0.03918 -0.00069 -0.00134 -0.00120 -0.00255 0.03663 D28 0.00730 -0.00005 -0.00395 0.00166 -0.00229 0.00501 D29 -3.10712 -0.00132 -0.01662 0.01433 -0.00228 -3.10940 Item Value Threshold Converged? Maximum Force 0.006479 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.157571 0.001800 NO RMS Displacement 0.046428 0.001200 NO Predicted change in Energy=-3.142325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437793 0.687954 -0.023214 2 6 0 -1.998994 0.018252 0.961591 3 6 0 -0.271075 0.186158 -0.845501 4 6 0 1.102650 0.752418 -0.361572 5 6 0 1.431109 0.344516 1.054619 6 6 0 2.249365 -0.640686 1.359005 7 1 0 -1.805869 1.665216 -0.274743 8 1 0 -1.670033 -0.968751 1.228308 9 1 0 -2.812423 0.422709 1.533399 10 1 0 -0.235501 -0.896360 -0.816983 11 1 0 -0.397564 0.494618 -1.877049 12 1 0 1.867476 0.376834 -1.031963 13 1 0 1.081381 1.834348 -0.453903 14 1 0 0.951798 0.905987 1.833894 15 1 0 2.456648 -0.912729 2.376243 16 1 0 2.766027 -1.201304 0.600759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 C 1.513005 2.505888 0.000000 4 C 2.563687 3.451080 1.562676 0.000000 5 C 3.083872 3.446840 2.555966 1.509923 0.000000 6 C 4.155833 4.317487 3.449078 2.493207 1.316366 7 H 1.074145 2.068407 2.206574 3.049627 3.740251 8 H 2.089238 1.074025 2.755282 3.630139 3.372227 9 H 2.093563 1.073413 3.489064 4.362043 4.271171 10 H 2.141408 2.666412 1.083478 2.171754 2.796472 11 H 2.134516 3.293839 1.084084 2.147969 3.458504 12 H 3.469751 4.364909 2.155116 1.084179 2.131967 13 H 2.801062 3.845847 2.167721 1.086072 2.148848 14 H 3.034227 3.202523 3.031951 2.205995 1.073433 15 H 4.846262 4.766625 4.362071 3.478744 2.092627 16 H 4.650886 4.931830 3.638779 2.740426 2.092261 6 7 8 9 10 6 C 0.000000 7 H 4.942797 0.000000 8 H 3.935275 3.035687 0.000000 9 H 5.175222 2.413784 1.826005 0.000000 10 H 3.312831 3.053154 2.499268 3.728909 0.000000 11 H 4.332112 2.433311 3.661129 4.179458 1.756367 12 H 2.626388 3.965699 4.408332 5.337100 2.467742 13 H 3.282776 2.897743 4.272877 4.593887 3.053321 14 H 2.073981 3.553520 3.279538 3.806995 3.418374 15 H 1.073195 5.642924 4.283736 5.500627 4.176677 16 H 1.075253 5.466779 4.486260 5.884415 3.333490 11 12 13 14 15 11 H 0.000000 12 H 2.420423 0.000000 13 H 2.451020 1.753980 0.000000 14 H 3.970025 3.054768 2.472380 0.000000 15 H 5.312029 3.691337 4.177023 2.422075 0.000000 16 H 4.361650 2.442068 3.628434 3.041830 1.825195 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 1.718991 0.128432 -0.186881 2 6 0 1.977913 -1.129573 0.102377 3 6 0 0.666651 0.967753 0.503993 4 6 0 -0.673375 1.043360 -0.296363 5 6 0 -1.320216 -0.309560 -0.472628 6 6 0 -2.319044 -0.742729 0.267323 7 1 0 2.269709 0.614531 -0.970594 8 1 0 1.460841 -1.641882 0.892127 9 1 0 2.720037 -1.694252 -0.429228 10 1 0 0.464999 0.570619 1.491690 11 1 0 1.030057 1.983165 0.614053 12 1 0 -1.345418 1.696457 0.248859 13 1 0 -0.473660 1.501512 -1.260605 14 1 0 -0.918061 -0.930579 -1.250359 15 1 0 -2.752731 -1.713775 0.123336 16 1 0 -2.761292 -0.131897 1.033790 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0217209 2.1971919 1.8058668 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 219.3398360576 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005762 0.001934 -0.000877 Ang= 0.70 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=4723200. 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) = -231.690757047 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 0.001783470 -0.000563096 0.000263878 2 6 -0.000578854 -0.001102198 -0.001346081 3 6 0.000852107 0.001457782 0.002151340 4 6 -0.003535149 -0.001524341 -0.001748737 5 6 0.000850888 0.001075379 -0.001668419 6 6 0.001754403 0.001347282 0.000368460 7 1 0.000857364 0.002436698 0.000270030 8 1 0.000248812 -0.000018596 0.000834793 9 1 -0.000157089 0.000063934 -0.000208699 10 1 0.000959204 0.000279714 0.000591002 11 1 -0.001645155 -0.001484903 -0.001425784 12 1 0.000749431 0.000832710 -0.000229267 13 1 0.000701860 -0.000439035 0.001276361 14 1 -0.001810375 -0.001259099 0.000458408 15 1 -0.000271785 -0.000341914 0.000138645 16 1 -0.000759132 -0.000760316 0.000274071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535149 RMS 0.001190098 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 0.003004939 RMS 0.000939249 Search for a local minimum. Step number 18 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 10 13 14 15 16 17 18 DE= -4.48D-04 DEPred=-3.14D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.5710D+00 5.4866D-01 Trust test= 1.43D+00 RLast= 1.83D-01 DXMaxT set to 9.34D-01 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00297 0.00706 0.01622 0.01624 Eigenvalues --- 0.02714 0.02811 0.03272 0.04235 0.04632 Eigenvalues --- 0.04929 0.05394 0.05679 0.09403 0.10498 Eigenvalues --- 0.12828 0.14080 0.15347 0.15951 0.16001 Eigenvalues --- 0.16047 0.16240 0.16587 0.17188 0.21748 Eigenvalues --- 0.24196 0.26924 0.27627 0.29715 0.34306 Eigenvalues --- 0.37079 0.37218 0.37224 0.37229 0.37249 Eigenvalues --- 0.37264 0.37274 0.37737 0.38631 0.44557 Eigenvalues --- 0.53980 0.57647 RFO step: Lambda=-5.37130272D-04 EMin= 2.35947909D-03 Quartic linear search produced a step of 0.82280. Iteration 1 RMS(Cart)= 0.06400943 RMS(Int)= 0.00140967 Iteration 2 RMS(Cart)= 0.00190330 RMS(Int)= 0.00003425 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00003420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48791 0.00021 0.00330 -0.00015 0.00315 2.49106 R2 2.85917 -0.00149 0.00038 0.00002 0.00040 2.85956 R3 2.02984 0.00186 -0.00249 0.00191 -0.00059 2.02925 R4 2.02961 0.00030 -0.00017 0.00051 0.00034 2.02995 R5 2.02846 0.00003 -0.00009 -0.00020 -0.00029 2.02816 R6 2.95303 -0.00278 -0.01196 -0.00220 -0.01417 2.93886 R7 2.04748 -0.00023 0.00026 0.00023 0.00049 2.04797 R8 2.04862 0.00113 0.00073 0.00117 0.00190 2.05053 R9 2.85334 -0.00047 -0.00049 -0.00041 -0.00091 2.85243 R10 2.04880 0.00038 0.00125 0.00057 0.00182 2.05062 R11 2.05238 -0.00056 0.00156 0.00058 0.00214 2.05452 R12 2.48757 0.00045 0.00234 0.00002 0.00237 2.48994 R13 2.02849 0.00048 -0.00075 0.00073 -0.00002 2.02847 R14 2.02804 0.00017 -0.00035 -0.00006 -0.00040 2.02764 R15 2.03193 -0.00016 0.00006 0.00001 0.00007 2.03201 A1 2.17309 0.00022 -0.00234 -0.00203 -0.00440 2.16869 A2 2.08506 0.00048 -0.00329 0.00162 -0.00170 2.08336 A3 2.02497 -0.00069 0.00558 0.00050 0.00604 2.03101 A4 2.12077 0.00070 -0.00329 0.00068 -0.00266 2.11811 A5 2.12919 -0.00051 0.00298 -0.00015 0.00277 2.13196 A6 2.03318 -0.00018 0.00058 -0.00060 -0.00007 2.03311 A7 1.97078 -0.00300 0.00649 -0.00172 0.00476 1.97554 A8 1.92024 0.00164 -0.00239 0.00007 -0.00232 1.91792 A9 1.91007 -0.00013 0.00363 -0.00118 0.00244 1.91250 A10 1.90184 0.00005 -0.00144 -0.00018 -0.00162 1.90022 A11 1.86935 0.00227 -0.00456 0.00545 0.00085 1.87020 A12 1.88931 -0.00076 -0.00207 -0.00238 -0.00445 1.88486 A13 1.96470 -0.00199 0.00384 0.00035 0.00418 1.96888 A14 1.87877 0.00168 -0.00778 0.00601 -0.00180 1.87697 A15 1.89383 0.00080 -0.00218 0.00252 0.00029 1.89412 A16 1.91019 0.00037 0.00466 0.00011 0.00478 1.91497 A17 1.93169 -0.00023 0.00603 -0.00645 -0.00043 1.93126 A18 1.88215 -0.00053 -0.00530 -0.00232 -0.00767 1.87448 A19 2.15830 0.00133 -0.00904 0.00333 -0.00579 2.15251 A20 2.02914 -0.00048 0.00593 -0.00249 0.00337 2.03251 A21 2.09574 -0.00086 0.00311 -0.00093 0.00211 2.09785 A22 2.12816 -0.00014 0.00017 -0.00034 -0.00028 2.12789 A23 2.12450 0.00038 -0.00127 0.00119 -0.00019 2.12431 A24 2.03023 -0.00021 0.00109 -0.00022 0.00076 2.03099 D1 -0.03418 0.00056 0.00523 0.00164 0.00690 -0.02728 D2 3.11752 0.00014 -0.01153 0.01040 -0.00110 3.11642 D3 3.12040 0.00064 0.01865 -0.00756 0.01106 3.13146 D4 -0.01108 0.00022 0.00189 0.00120 0.00306 -0.00802 D5 -1.71198 -0.00012 -0.00267 -0.04826 -0.05089 -1.76287 D6 0.41700 -0.00095 -0.00175 -0.04963 -0.05136 0.36564 D7 2.49079 -0.00097 -0.00351 -0.05322 -0.05672 2.43407 D8 1.41704 -0.00019 -0.01565 -0.03933 -0.05499 1.36205 D9 -2.73718 -0.00102 -0.01474 -0.04070 -0.05546 -2.79264 D10 -0.66339 -0.00104 -0.01649 -0.04429 -0.06082 -0.72421 D11 1.07871 0.00004 0.02880 0.01305 0.04186 1.12056 D12 -3.09788 0.00041 0.03177 0.01745 0.04920 -3.04868 D13 -1.06537 0.00109 0.02014 0.01923 0.03939 -1.02597 D14 -1.06058 -0.00005 0.02850 0.01426 0.04277 -1.01781 D15 1.04602 0.00031 0.03148 0.01865 0.05011 1.09613 D16 3.07853 0.00100 0.01984 0.02044 0.04030 3.11884 D17 -3.10065 -0.00041 0.03419 0.01420 0.04839 -3.05226 D18 -0.99405 -0.00005 0.03716 0.01860 0.05573 -0.93832 D19 1.03847 0.00064 0.02553 0.02038 0.04592 1.08439 D20 1.74619 0.00080 0.04401 0.02892 0.07292 1.81911 D21 -1.39112 0.00145 0.04380 0.05196 0.09576 -1.29536 D22 -0.34228 -0.00029 0.04817 0.02105 0.06920 -0.27307 D23 2.80359 0.00036 0.04796 0.04409 0.09204 2.89564 D24 -2.41430 0.00028 0.04816 0.02776 0.07593 -2.33837 D25 0.73157 0.00092 0.04795 0.05080 0.09876 0.83034 D26 -3.13215 0.00070 -0.00210 0.02135 0.01925 -3.11290 D27 0.03663 -0.00058 -0.00210 -0.00697 -0.00907 0.02756 D28 0.00501 0.00004 -0.00188 -0.00253 -0.00441 0.00060 D29 -3.10940 -0.00125 -0.00188 -0.03085 -0.03273 3.14106 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.210127 0.001800 NO RMS Displacement 0.063866 0.001200 NO Predicted change in Energy=-3.967925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446687 0.708759 -0.024873 2 6 0 -2.055882 0.044804 0.937271 3 6 0 -0.276870 0.172723 -0.821124 4 6 0 1.094393 0.733029 -0.347546 5 6 0 1.441169 0.317486 1.061528 6 6 0 2.326561 -0.616631 1.343700 7 1 0 -1.773829 1.702247 -0.267936 8 1 0 -1.761026 -0.954016 1.200588 9 1 0 -2.869071 0.466923 1.496220 10 1 0 -0.253736 -0.909017 -0.759563 11 1 0 -0.391360 0.446712 -1.864793 12 1 0 1.851538 0.367881 -1.033793 13 1 0 1.073084 1.816620 -0.433531 14 1 0 0.904750 0.809029 1.850749 15 1 0 2.536945 -0.912420 2.353421 16 1 0 2.877222 -1.124951 0.572574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318210 0.000000 3 C 1.513216 2.504636 0.000000 4 C 2.561601 3.471116 1.555179 0.000000 5 C 3.110157 3.509866 2.552840 1.509443 0.000000 6 C 4.226944 4.450673 3.476693 2.490007 1.317617 7 H 1.073833 2.068621 2.210508 3.028600 3.744495 8 H 2.089351 1.074206 2.749468 3.660090 3.448204 9 H 2.096517 1.073258 3.489432 4.379421 4.334681 10 H 2.140117 2.652688 1.083737 2.164145 2.773695 11 H 2.137215 3.283859 1.085092 2.142773 3.455172 12 H 3.465892 4.388326 2.147891 1.085143 2.135723 13 H 2.782733 3.848228 2.162175 1.087207 2.148974 14 H 3.009530 3.191210 2.989986 2.207769 1.073420 15 H 4.914655 4.900594 4.378678 3.476159 2.093414 16 H 4.734514 5.082996 3.684379 2.734444 2.093310 6 7 8 9 10 6 C 0.000000 7 H 4.978731 0.000000 8 H 4.103983 3.035203 0.000000 9 H 5.309609 2.416159 1.825988 0.000000 10 H 3.341727 3.061221 2.473083 3.717761 0.000000 11 H 4.337306 2.457141 3.637937 4.175628 1.754558 12 H 2.616751 3.938318 4.448650 5.356764 2.477468 13 H 3.263505 2.854017 4.287067 4.591971 3.048909 14 H 2.076331 3.530077 3.261502 3.805844 3.332791 15 H 1.072981 5.682496 4.450091 5.644678 4.180739 16 H 1.075291 5.507429 4.683691 6.033826 3.409415 11 12 13 14 15 11 H 0.000000 12 H 2.393191 0.000000 13 H 2.463687 1.750757 0.000000 14 H 3.951762 3.067834 2.502301 0.000000 15 H 5.311830 3.685400 4.166251 2.424897 0.000000 16 H 4.369726 2.420948 3.594440 3.043789 1.825479 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 1.731321 0.144924 -0.200030 2 6 0 2.050014 -1.095481 0.112232 3 6 0 0.658014 0.950430 0.499250 4 6 0 -0.676695 1.013228 -0.296482 5 6 0 -1.330905 -0.338451 -0.449421 6 6 0 -2.382438 -0.716958 0.248523 7 1 0 2.242027 0.632052 -1.009353 8 1 0 1.566228 -1.610111 0.921568 9 1 0 2.802541 -1.643564 -0.421802 10 1 0 0.462438 0.531519 1.479428 11 1 0 0.999135 1.971764 0.633185 12 1 0 -1.343185 1.684534 0.235189 13 1 0 -0.478196 1.455492 -1.269631 14 1 0 -0.878673 -1.011777 -1.152521 15 1 0 -2.813893 -1.693353 0.139959 16 1 0 -2.854298 -0.062703 0.959545 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2655066 2.1178269 1.7646090 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 218.8456525820 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004984 0.000963 -0.003330 Ang= 0.70 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=4723099. 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) = -231.691329002 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192356 -0.002272803 0.002600747 2 6 0.001096043 -0.000053807 -0.002249933 3 6 -0.001684292 -0.000165193 0.000621383 4 6 -0.000847328 0.001938553 -0.001983845 5 6 0.001155276 -0.002069283 -0.002529905 6 6 -0.000911980 0.001236247 0.000474568 7 1 0.000988457 0.002435529 -0.000498828 8 1 -0.000231598 -0.000186913 0.000624858 9 1 -0.000233555 0.000218594 -0.000374345 10 1 0.000592815 0.000250270 0.000427942 11 1 -0.001952491 -0.001005539 -0.000705795 12 1 0.000912243 0.000494684 0.001097291 13 1 0.000476495 -0.000656030 0.001497268 14 1 -0.000909292 -0.000272261 0.000226464 15 1 0.000342887 0.000047804 0.000329661 16 1 0.000013962 0.000060148 0.000442471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600747 RMS 0.001174735 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 0.004086374 RMS 0.001146809 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -5.72D-04 DEPred=-3.97D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.5710D+00 8.6426D-01 Trust test= 1.44D+00 RLast= 2.88D-01 DXMaxT set to 9.34D-01 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00314 0.00388 0.01627 0.01650 Eigenvalues --- 0.02711 0.02768 0.03410 0.04135 0.04863 Eigenvalues --- 0.04987 0.05381 0.05767 0.09439 0.10444 Eigenvalues --- 0.12912 0.13813 0.15374 0.15963 0.16007 Eigenvalues --- 0.16044 0.16209 0.16667 0.17280 0.21868 Eigenvalues --- 0.23989 0.27246 0.28595 0.29642 0.35278 Eigenvalues --- 0.37131 0.37218 0.37228 0.37230 0.37255 Eigenvalues --- 0.37274 0.37275 0.37706 0.38631 0.44333 Eigenvalues --- 0.54083 0.63595 RFO step: Lambda=-5.29095979D-04 EMin= 2.11448875D-03 Quartic linear search produced a step of 0.95790. Iteration 1 RMS(Cart)= 0.09812981 RMS(Int)= 0.00336970 Iteration 2 RMS(Cart)= 0.00467020 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00003267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49106 -0.00174 0.00302 -0.00038 0.00263 2.49369 R2 2.85956 -0.00207 0.00038 -0.00191 -0.00153 2.85803 R3 2.02925 0.00207 -0.00056 0.00136 0.00080 2.03005 R4 2.02995 0.00026 0.00033 0.00005 0.00038 2.03033 R5 2.02816 0.00007 -0.00028 0.00012 -0.00016 2.02800 R6 2.93886 0.00035 -0.01357 -0.00003 -0.01360 2.92526 R7 2.04797 -0.00021 0.00047 -0.00008 0.00039 2.04835 R8 2.05053 0.00063 0.00182 0.00048 0.00231 2.05283 R9 2.85243 -0.00078 -0.00087 -0.00074 -0.00161 2.85082 R10 2.05062 -0.00022 0.00174 -0.00074 0.00100 2.05163 R11 2.05452 -0.00078 0.00205 0.00007 0.00212 2.05665 R12 2.48994 -0.00106 0.00227 -0.00084 0.00142 2.49136 R13 2.02847 0.00050 -0.00002 0.00044 0.00041 2.02888 R14 2.02764 0.00036 -0.00039 0.00035 -0.00004 2.02760 R15 2.03201 -0.00034 0.00007 -0.00041 -0.00034 2.03167 A1 2.16869 0.00100 -0.00421 0.00581 0.00159 2.17028 A2 2.08336 0.00072 -0.00163 0.00084 -0.00080 2.08256 A3 2.03101 -0.00172 0.00579 -0.00672 -0.00094 2.03007 A4 2.11811 0.00107 -0.00255 0.00178 -0.00082 2.11729 A5 2.13196 -0.00091 0.00265 -0.00109 0.00151 2.13348 A6 2.03311 -0.00016 -0.00007 -0.00067 -0.00078 2.03233 A7 1.97554 -0.00409 0.00456 -0.00792 -0.00336 1.97217 A8 1.91792 0.00171 -0.00222 0.00063 -0.00159 1.91634 A9 1.91250 -0.00006 0.00233 -0.00192 0.00040 1.91291 A10 1.90022 0.00068 -0.00155 0.00310 0.00155 1.90177 A11 1.87020 0.00267 0.00082 0.00563 0.00644 1.87664 A12 1.88486 -0.00078 -0.00427 0.00095 -0.00332 1.88154 A13 1.96888 -0.00294 0.00401 -0.00730 -0.00330 1.96558 A14 1.87697 0.00254 -0.00172 0.00689 0.00515 1.88211 A15 1.89412 0.00104 0.00028 0.00269 0.00296 1.89708 A16 1.91497 -0.00006 0.00458 -0.00157 0.00301 1.91798 A17 1.93126 -0.00001 -0.00041 -0.00217 -0.00258 1.92869 A18 1.87448 -0.00040 -0.00735 0.00217 -0.00518 1.86930 A19 2.15251 0.00286 -0.00554 0.00629 0.00066 2.15317 A20 2.03251 -0.00159 0.00323 -0.00458 -0.00144 2.03107 A21 2.09785 -0.00127 0.00202 -0.00141 0.00052 2.09837 A22 2.12789 -0.00007 -0.00027 -0.00030 -0.00069 2.12720 A23 2.12431 0.00032 -0.00018 0.00053 0.00023 2.12454 A24 2.03099 -0.00025 0.00073 -0.00021 0.00040 2.03139 D1 -0.02728 0.00019 0.00661 0.00498 0.01160 -0.01568 D2 3.11642 0.00029 -0.00106 -0.00448 -0.00553 3.11089 D3 3.13146 0.00015 0.01060 0.01001 0.02061 -3.13111 D4 -0.00802 0.00026 0.00293 0.00055 0.00348 -0.00454 D5 -1.76287 -0.00018 -0.04875 -0.04612 -0.09486 -1.85772 D6 0.36564 -0.00089 -0.04920 -0.04715 -0.09634 0.26929 D7 2.43407 -0.00086 -0.05433 -0.04677 -0.10110 2.33296 D8 1.36205 -0.00013 -0.05267 -0.05095 -0.10362 1.25843 D9 -2.79264 -0.00084 -0.05313 -0.05198 -0.10510 -2.89774 D10 -0.72421 -0.00080 -0.05826 -0.05160 -0.10987 -0.83407 D11 1.12056 0.00002 0.04009 0.01465 0.05474 1.17531 D12 -3.04868 -0.00015 0.04713 0.01284 0.05997 -2.98872 D13 -1.02597 0.00126 0.03773 0.02039 0.05813 -0.96785 D14 -1.01781 0.00012 0.04097 0.01697 0.05794 -0.95988 D15 1.09613 -0.00005 0.04800 0.01515 0.06316 1.15929 D16 3.11884 0.00135 0.03861 0.02271 0.06132 -3.10303 D17 -3.05226 -0.00075 0.04635 0.01122 0.05757 -2.99469 D18 -0.93832 -0.00092 0.05339 0.00941 0.06279 -0.87553 D19 1.08439 0.00049 0.04399 0.01696 0.06096 1.14534 D20 1.81911 0.00115 0.06985 0.05244 0.12230 1.94141 D21 -1.29536 0.00110 0.09173 0.03991 0.13164 -1.16372 D22 -0.27307 -0.00011 0.06629 0.04957 0.11586 -0.15722 D23 2.89564 -0.00015 0.08817 0.03704 0.12520 3.02084 D24 -2.33837 0.00042 0.07273 0.04920 0.12194 -2.21644 D25 0.83034 0.00037 0.09461 0.03667 0.13128 0.96162 D26 -3.11290 -0.00028 0.01844 -0.01650 0.00193 -3.11097 D27 0.02756 0.00004 -0.00869 0.00003 -0.00866 0.01889 D28 0.00060 -0.00023 -0.00422 -0.00356 -0.00778 -0.00718 D29 3.14106 0.00009 -0.03135 0.01297 -0.01838 3.12268 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.312826 0.001800 NO RMS Displacement 0.097629 0.001200 NO Predicted change in Energy=-4.670941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448691 0.733984 -0.017043 2 6 0 -2.138250 0.080420 0.898772 3 6 0 -0.289084 0.148327 -0.791441 4 6 0 1.083205 0.700698 -0.335415 5 6 0 1.448370 0.265684 1.062176 6 6 0 2.428639 -0.575160 1.327035 7 1 0 -1.693446 1.758437 -0.228269 8 1 0 -1.914544 -0.941848 1.142227 9 1 0 -2.938350 0.538433 1.448100 10 1 0 -0.286358 -0.930696 -0.688340 11 1 0 -0.400998 0.380889 -1.846650 12 1 0 1.832751 0.351212 -1.038783 13 1 0 1.062168 1.786699 -0.403408 14 1 0 0.838845 0.652835 1.856715 15 1 0 2.650182 -0.889881 2.328590 16 1 0 3.042762 -0.990856 0.548628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319604 0.000000 3 C 1.512407 2.506161 0.000000 4 C 2.552051 3.505101 1.547983 0.000000 5 C 3.126816 3.595116 2.543307 1.508589 0.000000 6 C 4.307446 4.633537 3.520993 2.490331 1.318369 7 H 1.074256 2.069737 2.209491 2.973228 3.710063 8 H 2.090297 1.074406 2.751304 3.723961 3.574036 9 H 2.098564 1.073172 3.490893 4.402291 4.412102 10 H 2.138415 2.640224 1.083941 2.159099 2.739510 11 H 2.137708 3.262769 1.086313 2.142188 3.448869 12 H 3.458082 4.426770 2.145816 1.085674 2.137544 13 H 2.749891 3.853535 2.158870 1.088331 2.147225 14 H 2.958104 3.179372 2.922240 2.206227 1.073638 15 H 4.993965 5.090672 4.410414 3.475957 2.093678 16 H 4.844399 5.302180 3.767588 2.735462 2.093970 6 7 8 9 10 6 C 0.000000 7 H 4.985603 0.000000 8 H 4.362552 3.036229 0.000000 9 H 5.482638 2.418349 1.825642 0.000000 10 H 3.399905 3.069691 2.449916 3.708878 0.000000 11 H 4.358114 2.487411 3.601921 4.161532 1.753590 12 H 2.609664 3.882175 4.524493 5.383591 2.501344 13 H 3.231108 2.761319 4.323746 4.581528 3.046957 14 H 2.077493 3.461505 3.261083 3.800955 3.201712 15 H 1.072960 5.693700 4.716660 5.834984 4.210321 16 H 1.075112 5.531171 4.992960 6.238708 3.552007 11 12 13 14 15 11 H 0.000000 12 H 2.375535 0.000000 13 H 2.490001 1.748749 0.000000 14 H 3.914853 3.076156 2.538440 0.000000 15 H 5.325146 3.680721 4.141217 2.425609 0.000000 16 H 4.413448 2.405234 3.541742 3.044677 1.825535 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 1.734558 0.159309 -0.227196 2 6 0 2.153358 -1.042291 0.122259 3 6 0 0.650656 0.928544 0.494474 4 6 0 -0.682487 0.975890 -0.290853 5 6 0 -1.341173 -0.377072 -0.397936 6 6 0 -2.465559 -0.686848 0.216794 7 1 0 2.160387 0.634059 -1.091667 8 1 0 1.742854 -1.550499 0.975229 9 1 0 2.906625 -1.569442 -0.431273 10 1 0 0.471013 0.484858 1.466996 11 1 0 0.974253 1.953556 0.651671 12 1 0 -1.344166 1.669595 0.218698 13 1 0 -0.489971 1.385591 -1.280574 14 1 0 -0.825907 -1.113173 -0.985606 15 1 0 -2.898924 -1.665846 0.146088 16 1 0 -2.992276 0.026104 0.825182 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6342757 2.0199063 1.7111568 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 218.2616926354 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007237 0.000030 -0.004844 Ang= 1.00 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=4723027. 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) = -231.691967248 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000106364 -0.002973240 0.004286815 2 6 0.003281946 0.000950195 -0.002288055 3 6 -0.004221695 -0.001489328 -0.000830401 4 6 0.001655979 0.003700300 -0.001726042 5 6 0.002265737 -0.003303707 -0.002487292 6 6 -0.002418479 0.001168635 0.000411980 7 1 0.000728613 0.001921373 -0.001109559 8 1 -0.000820134 -0.000368491 0.000017191 9 1 -0.000404216 0.000291054 -0.000703309 10 1 0.000422560 0.000182298 0.000052804 11 1 -0.001849347 -0.000425123 0.000073050 12 1 0.000965289 0.000185842 0.001840880 13 1 0.000090422 -0.000946006 0.001404624 14 1 -0.000365532 0.000517997 0.000190705 15 1 0.000424056 0.000138489 0.000379462 16 1 0.000351165 0.000449713 0.000487146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004286815 RMS 0.001666471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782257 RMS 0.001284637 Search for a local minimum. Step number 20 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 19 20 DE= -6.38D-04 DEPred=-4.67D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 1.5710D+00 1.3054D+00 Trust test= 1.37D+00 RLast= 4.35D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00292 0.00333 0.01630 0.01655 Eigenvalues --- 0.02711 0.02771 0.03453 0.04094 0.04899 Eigenvalues --- 0.05078 0.05371 0.05825 0.09418 0.10308 Eigenvalues --- 0.12892 0.13509 0.15364 0.15946 0.16008 Eigenvalues --- 0.16035 0.16175 0.16598 0.17266 0.21766 Eigenvalues --- 0.23263 0.27098 0.29023 0.30292 0.34485 Eigenvalues --- 0.37170 0.37219 0.37228 0.37230 0.37254 Eigenvalues --- 0.37274 0.37301 0.37656 0.38513 0.40315 Eigenvalues --- 0.54080 0.62049 RFO step: Lambda=-4.67088834D-04 EMin= 1.82888973D-03 Quartic linear search produced a step of 0.72154. Iteration 1 RMS(Cart)= 0.09349233 RMS(Int)= 0.00329587 Iteration 2 RMS(Cart)= 0.00461703 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00001783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49369 -0.00357 0.00190 -0.00375 -0.00185 2.49184 R2 2.85803 -0.00202 -0.00110 -0.00253 -0.00363 2.85440 R3 2.03005 0.00188 0.00058 0.00227 0.00285 2.03290 R4 2.03033 0.00018 0.00027 0.00002 0.00029 2.03063 R5 2.02800 0.00007 -0.00012 0.00021 0.00009 2.02809 R6 2.92526 0.00346 -0.00981 0.00977 -0.00005 2.92522 R7 2.04835 -0.00018 0.00028 -0.00032 -0.00005 2.04830 R8 2.05283 0.00003 0.00166 -0.00030 0.00137 2.05420 R9 2.85082 -0.00058 -0.00116 0.00062 -0.00055 2.85027 R10 2.05163 -0.00059 0.00072 -0.00097 -0.00025 2.05138 R11 2.05665 -0.00103 0.00153 -0.00179 -0.00026 2.05639 R12 2.49136 -0.00209 0.00103 -0.00207 -0.00104 2.49031 R13 2.02888 0.00054 0.00030 0.00134 0.00164 2.03052 R14 2.02760 0.00040 -0.00003 0.00035 0.00032 2.02792 R15 2.03167 -0.00033 -0.00024 -0.00008 -0.00032 2.03135 A1 2.17028 0.00100 0.00115 0.00283 0.00397 2.17425 A2 2.08256 0.00089 -0.00058 0.00340 0.00281 2.08537 A3 2.03007 -0.00188 -0.00068 -0.00600 -0.00669 2.02337 A4 2.11729 0.00120 -0.00059 0.00399 0.00336 2.12065 A5 2.13348 -0.00114 0.00109 -0.00342 -0.00237 2.13111 A6 2.03233 -0.00005 -0.00056 -0.00032 -0.00092 2.03141 A7 1.97217 -0.00378 -0.00243 -0.00650 -0.00892 1.96326 A8 1.91634 0.00151 -0.00114 0.00464 0.00349 1.91983 A9 1.91291 -0.00013 0.00029 -0.00418 -0.00386 1.90905 A10 1.90177 0.00077 0.00112 -0.00007 0.00103 1.90280 A11 1.87664 0.00240 0.00464 0.00548 0.01011 1.88674 A12 1.88154 -0.00065 -0.00240 0.00095 -0.00147 1.88007 A13 1.96558 -0.00231 -0.00238 -0.00315 -0.00557 1.96001 A14 1.88211 0.00255 0.00371 0.01081 0.01452 1.89664 A15 1.89708 0.00067 0.00214 -0.00346 -0.00140 1.89569 A16 1.91798 -0.00053 0.00218 -0.00064 0.00154 1.91952 A17 1.92869 -0.00010 -0.00186 -0.00672 -0.00862 1.92007 A18 1.86930 -0.00012 -0.00374 0.00391 0.00016 1.86946 A19 2.15317 0.00333 0.00048 0.00822 0.00869 2.16186 A20 2.03107 -0.00201 -0.00104 -0.00535 -0.00640 2.02467 A21 2.09837 -0.00131 0.00038 -0.00266 -0.00230 2.09607 A22 2.12720 -0.00005 -0.00050 -0.00083 -0.00135 2.12584 A23 2.12454 0.00032 0.00017 0.00196 0.00211 2.12664 A24 2.03139 -0.00026 0.00029 -0.00117 -0.00090 2.03049 D1 -0.01568 -0.00038 0.00837 -0.00396 0.00441 -0.01127 D2 3.11089 0.00074 -0.00399 0.01674 0.01276 3.12365 D3 -3.13111 -0.00071 0.01487 -0.01494 -0.00008 -3.13119 D4 -0.00454 0.00041 0.00251 0.00577 0.00828 0.00373 D5 -1.85772 -0.00027 -0.06844 -0.05537 -0.12380 -1.98153 D6 0.26929 -0.00079 -0.06951 -0.05658 -0.12609 0.14321 D7 2.33296 -0.00075 -0.07295 -0.05516 -0.12812 2.20485 D8 1.25843 0.00008 -0.07477 -0.04458 -0.11934 1.13909 D9 -2.89774 -0.00043 -0.07584 -0.04578 -0.12162 -3.01936 D10 -0.83407 -0.00040 -0.07927 -0.04436 -0.12365 -0.95772 D11 1.17531 -0.00005 0.03950 -0.01414 0.02538 1.20068 D12 -2.98872 -0.00042 0.04327 -0.00953 0.03374 -2.95497 D13 -0.96785 0.00114 0.04194 -0.00098 0.04097 -0.92687 D14 -0.95988 0.00002 0.04180 -0.01563 0.02618 -0.93370 D15 1.15929 -0.00035 0.04557 -0.01103 0.03454 1.19383 D16 -3.10303 0.00121 0.04424 -0.00248 0.04178 -3.06125 D17 -2.99469 -0.00092 0.04154 -0.01968 0.02184 -2.97284 D18 -0.87553 -0.00129 0.04531 -0.01508 0.03021 -0.84532 D19 1.14534 0.00027 0.04398 -0.00653 0.03744 1.18279 D20 1.94141 0.00118 0.08824 0.03032 0.11854 2.05995 D21 -1.16372 0.00078 0.09498 0.02393 0.11889 -1.04483 D22 -0.15722 -0.00017 0.08360 0.01913 0.10272 -0.05449 D23 3.02084 -0.00056 0.09034 0.01274 0.10308 3.12391 D24 -2.21644 0.00036 0.08798 0.01880 0.10681 -2.10963 D25 0.96162 -0.00003 0.09473 0.01242 0.10716 1.06878 D26 -3.11097 -0.00056 0.00140 -0.00079 0.00061 -3.11036 D27 0.01889 0.00033 -0.00625 -0.00421 -0.01046 0.00844 D28 -0.00718 -0.00016 -0.00562 0.00579 0.00017 -0.00701 D29 3.12268 0.00073 -0.01326 0.00237 -0.01090 3.11178 Item Value Threshold Converged? Maximum Force 0.003782 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.326631 0.001800 NO RMS Displacement 0.093621 0.001200 NO Predicted change in Energy=-3.999485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436868 0.752319 0.013910 2 6 0 -2.212295 0.104268 0.860973 3 6 0 -0.306063 0.124089 -0.765939 4 6 0 1.079964 0.664794 -0.338453 5 6 0 1.462731 0.222892 1.051936 6 6 0 2.513802 -0.524911 1.321532 7 1 0 -1.584472 1.806944 -0.138563 8 1 0 -2.087390 -0.946993 1.045175 9 1 0 -2.995435 0.594509 1.407012 10 1 0 -0.320353 -0.952116 -0.637669 11 1 0 -0.438255 0.332902 -1.824509 12 1 0 1.821830 0.323323 -1.053600 13 1 0 1.060369 1.751512 -0.391646 14 1 0 0.799833 0.525386 1.841638 15 1 0 2.739634 -0.843754 2.321005 16 1 0 3.180169 -0.865985 0.550090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318626 0.000000 3 C 1.510483 2.506184 0.000000 4 C 2.542886 3.548491 1.547959 0.000000 5 C 3.124975 3.681896 2.538319 1.508300 0.000000 6 C 4.353044 4.789988 3.567965 2.495364 1.317818 7 H 1.075764 2.071797 2.204526 2.905802 3.634825 8 H 2.091494 1.074561 2.756896 3.813714 3.737918 9 H 2.096370 1.073220 3.489374 4.434012 4.487696 10 H 2.139220 2.634639 1.083916 2.159819 2.723013 11 H 2.133759 3.226656 1.087037 2.150234 3.449607 12 H 3.455826 4.470766 2.156472 1.085542 2.138298 13 H 2.720120 3.872054 2.157716 1.088196 2.140678 14 H 2.897399 3.195616 2.860683 2.202432 1.074507 15 H 5.031234 5.249004 4.443221 3.478928 2.092547 16 H 4.921730 5.487869 3.855644 2.746571 2.094540 6 7 8 9 10 6 C 0.000000 7 H 4.936120 0.000000 8 H 4.628768 3.039463 0.000000 9 H 5.622464 2.418598 1.825294 0.000000 10 H 3.471802 3.075633 2.440166 3.705244 0.000000 11 H 4.398644 2.515756 3.548643 4.129205 1.753215 12 H 2.615259 3.826398 4.615253 5.416105 2.527586 13 H 3.198367 2.657500 4.388026 4.585125 3.045739 14 H 2.076373 3.353878 3.337410 3.820698 3.095932 15 H 1.073129 5.636805 4.993852 5.982892 4.257818 16 H 1.074942 5.506414 5.291394 6.403549 3.697546 11 12 13 14 15 11 H 0.000000 12 H 2.387966 0.000000 13 H 2.512255 1.748637 0.000000 14 H 3.874345 3.076965 2.561020 0.000000 15 H 5.354325 3.686786 4.112641 2.422223 0.000000 16 H 4.490996 2.414820 3.497386 3.044669 1.825022 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 1.719689 0.153636 -0.266899 2 6 0 2.249359 -0.987391 0.128424 3 6 0 0.653020 0.910783 0.488420 4 6 0 -0.694166 0.953349 -0.272800 5 6 0 -1.354767 -0.400760 -0.343272 6 6 0 -2.529940 -0.673029 0.187277 7 1 0 2.036420 0.590013 -1.197772 8 1 0 1.950142 -1.456768 1.047573 9 1 0 2.994854 -1.500366 -0.448547 10 1 0 0.495317 0.458243 1.460641 11 1 0 0.982531 1.934101 0.649327 12 1 0 -1.351147 1.661229 0.222864 13 1 0 -0.514023 1.332513 -1.276769 14 1 0 -0.792442 -1.174363 -0.833061 15 1 0 -2.956800 -1.656554 0.141726 16 1 0 -3.104016 0.072423 0.707121 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9670995 1.9410637 1.6670344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7335884083 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006537 -0.002204 -0.004773 Ang= 0.96 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=4722944. 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) = -231.692466030 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 -0.000448016 -0.002151115 0.003191733 2 6 0.002170512 0.000642122 -0.001394274 3 6 -0.002872262 -0.001512084 -0.001060749 4 6 0.001789164 0.003547545 -0.001108054 5 6 0.001572396 -0.002910815 -0.001581736 6 6 -0.002536859 -0.000226403 0.000097220 7 1 0.000396894 0.000862677 -0.000898341 8 1 -0.000512728 -0.000082823 -0.000082191 9 1 -0.000193750 0.000282468 -0.000378173 10 1 -0.000032834 0.000055855 -0.000118277 11 1 -0.000850139 0.000084177 0.000400845 12 1 0.000405177 -0.000159269 0.001526631 13 1 0.000014313 -0.000527960 0.000661477 14 1 0.000099951 0.000866661 0.000064041 15 1 0.000525169 0.000449578 0.000330025 16 1 0.000473012 0.000779387 0.000349823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547545 RMS 0.001286129 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 0.002826314 RMS 0.000862258 Search for a local minimum. Step number 21 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 20 21 DE= -4.99D-04 DEPred=-4.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.1955D+00 1.2563D+00 Trust test= 1.25D+00 RLast= 4.19D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00285 0.00350 0.01635 0.01661 Eigenvalues --- 0.02709 0.02765 0.03556 0.04107 0.04877 Eigenvalues --- 0.05162 0.05365 0.05717 0.09355 0.10097 Eigenvalues --- 0.12888 0.13057 0.15322 0.15864 0.16000 Eigenvalues --- 0.16009 0.16118 0.16391 0.17244 0.21098 Eigenvalues --- 0.22412 0.26752 0.28518 0.30327 0.31476 Eigenvalues --- 0.37100 0.37218 0.37223 0.37230 0.37238 Eigenvalues --- 0.37262 0.37280 0.37599 0.38028 0.38779 Eigenvalues --- 0.54077 0.57624 RFO step: Lambda=-1.91173243D-04 EMin= 1.88938449D-03 Quartic linear search produced a step of 0.45324. Iteration 1 RMS(Cart)= 0.03976260 RMS(Int)= 0.00076601 Iteration 2 RMS(Cart)= 0.00114790 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49184 -0.00247 -0.00084 -0.00177 -0.00260 2.48924 R2 2.85440 -0.00102 -0.00165 -0.00054 -0.00218 2.85222 R3 2.03290 0.00092 0.00129 0.00109 0.00238 2.03528 R4 2.03063 0.00001 0.00013 -0.00031 -0.00018 2.03044 R5 2.02809 0.00008 0.00004 0.00028 0.00032 2.02841 R6 2.92522 0.00283 -0.00002 0.00578 0.00575 2.93097 R7 2.04830 -0.00007 -0.00002 -0.00026 -0.00029 2.04802 R8 2.05420 -0.00027 0.00062 -0.00080 -0.00018 2.05402 R9 2.85027 -0.00034 -0.00025 0.00020 -0.00004 2.85023 R10 2.05138 -0.00068 -0.00011 -0.00160 -0.00171 2.04967 R11 2.05639 -0.00056 -0.00012 -0.00106 -0.00117 2.05522 R12 2.49031 -0.00164 -0.00047 -0.00146 -0.00194 2.48838 R13 2.03052 0.00023 0.00074 0.00025 0.00100 2.03152 R14 2.02792 0.00028 0.00015 0.00037 0.00051 2.02843 R15 2.03135 -0.00021 -0.00015 -0.00012 -0.00026 2.03108 A1 2.17425 0.00095 0.00180 0.00537 0.00715 2.18140 A2 2.08537 0.00044 0.00127 0.00081 0.00206 2.08743 A3 2.02337 -0.00138 -0.00303 -0.00599 -0.00905 2.01432 A4 2.12065 0.00070 0.00152 0.00214 0.00366 2.12431 A5 2.13111 -0.00072 -0.00107 -0.00228 -0.00336 2.12774 A6 2.03141 0.00002 -0.00042 0.00011 -0.00031 2.03110 A7 1.96326 -0.00224 -0.00404 -0.00548 -0.00952 1.95374 A8 1.91983 0.00068 0.00158 0.00164 0.00323 1.92306 A9 1.90905 0.00009 -0.00175 -0.00158 -0.00331 1.90574 A10 1.90280 0.00071 0.00047 0.00258 0.00304 1.90585 A11 1.88674 0.00117 0.00458 0.00158 0.00612 1.89287 A12 1.88007 -0.00033 -0.00067 0.00155 0.00086 1.88093 A13 1.96001 -0.00166 -0.00252 -0.00576 -0.00831 1.95170 A14 1.89664 0.00152 0.00658 0.00334 0.00990 1.90654 A15 1.89569 0.00050 -0.00063 0.00220 0.00148 1.89717 A16 1.91952 -0.00037 0.00070 -0.00334 -0.00261 1.91691 A17 1.92007 0.00013 -0.00391 -0.00037 -0.00431 1.91576 A18 1.86946 -0.00002 0.00007 0.00452 0.00455 1.87401 A19 2.16186 0.00217 0.00394 0.00522 0.00912 2.17098 A20 2.02467 -0.00140 -0.00290 -0.00334 -0.00627 2.01840 A21 2.09607 -0.00076 -0.00104 -0.00139 -0.00246 2.09361 A22 2.12584 0.00005 -0.00061 0.00029 -0.00038 2.12546 A23 2.12664 0.00013 0.00095 0.00066 0.00155 2.12820 A24 2.03049 -0.00015 -0.00041 -0.00049 -0.00096 2.02953 D1 -0.01127 -0.00019 0.00200 0.00992 0.01194 0.00067 D2 3.12365 0.00045 0.00578 0.00433 0.01014 3.13380 D3 -3.13119 -0.00051 -0.00003 -0.00095 -0.00101 -3.13220 D4 0.00373 0.00014 0.00375 -0.00654 -0.00281 0.00093 D5 -1.98153 -0.00022 -0.05611 -0.00605 -0.06212 -2.04365 D6 0.14321 -0.00036 -0.05715 -0.00532 -0.06245 0.08076 D7 2.20485 -0.00030 -0.05807 -0.00341 -0.06148 2.14337 D8 1.13909 0.00010 -0.05409 0.00455 -0.04954 1.08955 D9 -3.01936 -0.00003 -0.05512 0.00527 -0.04987 -3.06923 D10 -0.95772 0.00002 -0.05604 0.00718 -0.04890 -1.00662 D11 1.20068 -0.00002 0.01150 -0.01574 -0.00422 1.19647 D12 -2.95497 -0.00052 0.01529 -0.02140 -0.00612 -2.96110 D13 -0.92687 0.00055 0.01857 -0.01304 0.00555 -0.92132 D14 -0.93370 0.00011 0.01187 -0.01598 -0.00410 -0.93780 D15 1.19383 -0.00039 0.01566 -0.02165 -0.00600 1.18783 D16 -3.06125 0.00068 0.01894 -0.01329 0.00567 -3.05558 D17 -2.97284 -0.00053 0.00990 -0.02009 -0.01020 -2.98305 D18 -0.84532 -0.00103 0.01369 -0.02576 -0.01211 -0.85743 D19 1.18279 0.00004 0.01697 -0.01740 -0.00044 1.18235 D20 2.05995 0.00066 0.05373 -0.00113 0.05257 2.11252 D21 -1.04483 0.00010 0.05389 -0.01652 0.03736 -1.00747 D22 -0.05449 0.00010 0.04656 0.00083 0.04737 -0.00712 D23 3.12391 -0.00046 0.04672 -0.01456 0.03216 -3.12712 D24 -2.10963 0.00027 0.04841 -0.00246 0.04597 -2.06366 D25 1.06878 -0.00029 0.04857 -0.01785 0.03075 1.09953 D26 -3.11036 -0.00089 0.00028 -0.02016 -0.01989 -3.13025 D27 0.00844 0.00053 -0.00474 0.00539 0.00064 0.00907 D28 -0.00701 -0.00032 0.00008 -0.00421 -0.00412 -0.01113 D29 3.11178 0.00110 -0.00494 0.02134 0.01641 3.12819 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.140008 0.001800 NO RMS Displacement 0.039926 0.001200 NO Predicted change in Energy=-1.549270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423692 0.752936 0.037336 2 6 0 -2.237505 0.109069 0.848684 3 6 0 -0.314600 0.113835 -0.762374 4 6 0 1.080989 0.649318 -0.348606 5 6 0 1.463813 0.202572 1.040193 6 6 0 2.536797 -0.505935 1.324209 7 1 0 -1.524833 1.818515 -0.082214 8 1 0 -2.161479 -0.951977 0.999935 9 1 0 -3.006796 0.615392 1.400038 10 1 0 -0.335055 -0.962387 -0.636381 11 1 0 -0.466075 0.327254 -1.817340 12 1 0 1.821605 0.306028 -1.062803 13 1 0 1.065119 1.735824 -0.394143 14 1 0 0.782561 0.482434 1.823311 15 1 0 2.763817 -0.810324 2.328200 16 1 0 3.232532 -0.813375 0.564845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317248 0.000000 3 C 1.509328 2.508604 0.000000 4 C 2.536359 3.569002 1.551004 0.000000 5 C 3.105850 3.707448 2.533747 1.508277 0.000000 6 C 4.350434 4.837180 3.587256 2.500459 1.316793 7 H 1.077023 2.072843 2.198457 2.868500 3.578138 8 H 2.092285 1.074465 2.766342 3.859574 3.804910 9 H 2.093345 1.073389 3.489342 4.446222 4.504026 10 H 2.140411 2.640597 1.083765 2.164622 2.721021 11 H 2.130272 3.208310 1.086943 2.157385 3.450436 12 H 3.455718 4.490985 2.165772 1.084637 2.135723 13 H 2.710428 3.885650 2.161033 1.087575 2.137086 14 H 2.851391 3.195324 2.832913 2.198667 1.075035 15 H 5.022656 5.295986 4.458965 3.482493 2.091633 16 H 4.940852 5.554527 3.899150 2.757354 2.094390 6 7 8 9 10 6 C 0.000000 7 H 4.886505 0.000000 8 H 4.730529 3.041708 0.000000 9 H 5.656372 2.416773 1.825182 0.000000 10 H 3.507106 3.075075 2.452236 3.711413 0.000000 11 H 4.425017 2.521009 3.528153 4.109721 1.753569 12 H 2.620803 3.801028 4.658586 5.429065 2.538089 13 H 3.184973 2.609979 4.424778 4.588567 3.049509 14 H 2.074445 3.277225 3.376811 3.815241 3.063766 15 H 1.073400 5.577939 5.103224 6.016155 4.291255 16 H 1.074802 5.475221 5.413305 6.455086 3.767337 11 12 13 14 15 11 H 0.000000 12 H 2.408995 0.000000 13 H 2.520736 1.750340 0.000000 14 H 3.851949 3.072521 2.562797 0.000000 15 H 5.376968 3.692277 4.096290 2.418990 0.000000 16 H 4.544836 2.427554 3.480769 3.043882 1.824588 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 1.702316 0.140744 -0.284917 2 6 0 2.282798 -0.966147 0.130985 3 6 0 0.656793 0.911232 0.484045 4 6 0 -0.700680 0.952121 -0.265096 5 6 0 -1.354890 -0.405984 -0.314673 6 6 0 -2.545463 -0.676433 0.178618 7 1 0 1.964944 0.550587 -1.245664 8 1 0 2.040351 -1.409108 1.079395 9 1 0 3.017092 -1.478669 -0.460874 10 1 0 0.510632 0.468822 1.462542 11 1 0 1.000354 1.932134 0.629538 12 1 0 -1.359080 1.659972 0.226730 13 1 0 -0.530283 1.315384 -1.275949 14 1 0 -0.774045 -1.185768 -0.773211 15 1 0 -2.967239 -1.662259 0.129212 16 1 0 -3.147969 0.075706 0.654509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0580331 1.9218603 1.6554395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6236480600 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003766 -0.001549 -0.002046 Ang= 0.52 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=4722985. 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) = -231.692641719 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000709884 -0.000477415 0.000752352 2 6 0.001340194 0.000354215 0.000077355 3 6 -0.000979556 -0.000563007 -0.000393720 4 6 0.000770183 0.000866411 -0.000259517 5 6 0.000637750 -0.000854744 -0.000228664 6 6 -0.000681916 0.000156191 0.000037012 7 1 0.000006789 0.000121166 -0.000309274 8 1 -0.000357420 -0.000102592 -0.000310138 9 1 -0.000138983 0.000067776 -0.000238183 10 1 0.000074600 0.000016286 -0.000058412 11 1 -0.000237686 0.000202605 0.000236364 12 1 0.000125073 -0.000134831 0.000425136 13 1 -0.000124663 -0.000209334 0.000132681 14 1 0.000109898 0.000365335 0.000006874 15 1 0.000028728 -0.000032567 0.000053987 16 1 0.000136891 0.000224506 0.000076148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340194 RMS 0.000429475 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 0.001098076 RMS 0.000254930 Search for a local minimum. Step number 22 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 20 21 22 DE= -1.76D-04 DEPred=-1.55D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.1955D+00 5.3207D-01 Trust test= 1.13D+00 RLast= 1.77D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00203 0.00286 0.00383 0.01651 0.01662 Eigenvalues --- 0.02710 0.02802 0.03604 0.04132 0.04744 Eigenvalues --- 0.05030 0.05367 0.05582 0.09287 0.10069 Eigenvalues --- 0.12558 0.12863 0.15305 0.15693 0.15988 Eigenvalues --- 0.16009 0.16100 0.16307 0.17287 0.20485 Eigenvalues --- 0.22214 0.26440 0.27944 0.30005 0.31253 Eigenvalues --- 0.37005 0.37215 0.37224 0.37229 0.37239 Eigenvalues --- 0.37258 0.37283 0.37598 0.37995 0.38703 Eigenvalues --- 0.54068 0.55833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.08048608D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19333 -0.19333 Iteration 1 RMS(Cart)= 0.01072188 RMS(Int)= 0.00005909 Iteration 2 RMS(Cart)= 0.00007435 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48924 -0.00097 -0.00050 -0.00102 -0.00152 2.48772 R2 2.85222 -0.00013 -0.00042 0.00019 -0.00023 2.85198 R3 2.03528 0.00015 0.00046 0.00007 0.00053 2.03580 R4 2.03044 0.00003 -0.00003 0.00007 0.00004 2.03048 R5 2.02841 0.00001 0.00006 0.00005 0.00011 2.02852 R6 2.93097 0.00110 0.00111 0.00280 0.00392 2.93489 R7 2.04802 -0.00002 -0.00006 -0.00012 -0.00017 2.04785 R8 2.05402 -0.00016 -0.00003 -0.00031 -0.00035 2.05368 R9 2.85023 0.00005 -0.00001 0.00053 0.00053 2.85076 R10 2.04967 -0.00015 -0.00033 -0.00010 -0.00043 2.04924 R11 2.05522 -0.00021 -0.00023 -0.00058 -0.00081 2.05441 R12 2.48838 -0.00057 -0.00037 -0.00054 -0.00092 2.48746 R13 2.03152 0.00003 0.00019 0.00003 0.00023 2.03175 R14 2.02843 0.00007 0.00010 0.00004 0.00014 2.02858 R15 2.03108 -0.00003 -0.00005 0.00008 0.00003 2.03111 A1 2.18140 0.00003 0.00138 -0.00105 0.00032 2.18173 A2 2.08743 0.00019 0.00040 0.00098 0.00137 2.08880 A3 2.01432 -0.00022 -0.00175 0.00006 -0.00170 2.01263 A4 2.12431 0.00018 0.00071 0.00063 0.00131 2.12562 A5 2.12774 -0.00021 -0.00065 -0.00059 -0.00127 2.12647 A6 2.03110 0.00003 -0.00006 0.00007 -0.00003 2.03107 A7 1.95374 -0.00026 -0.00184 0.00080 -0.00104 1.95271 A8 1.92306 0.00014 0.00062 0.00120 0.00182 1.92488 A9 1.90574 -0.00012 -0.00064 -0.00150 -0.00214 1.90360 A10 1.90585 0.00002 0.00059 -0.00133 -0.00074 1.90511 A11 1.89287 0.00022 0.00118 -0.00042 0.00075 1.89362 A12 1.88093 0.00001 0.00017 0.00125 0.00142 1.88235 A13 1.95170 -0.00010 -0.00161 0.00079 -0.00082 1.95088 A14 1.90654 0.00029 0.00191 0.00027 0.00219 1.90872 A15 1.89717 -0.00005 0.00029 -0.00171 -0.00143 1.89574 A16 1.91691 -0.00020 -0.00050 -0.00032 -0.00081 1.91610 A17 1.91576 -0.00002 -0.00083 -0.00049 -0.00133 1.91443 A18 1.87401 0.00009 0.00088 0.00147 0.00234 1.87635 A19 2.17098 0.00056 0.00176 0.00106 0.00282 2.17379 A20 2.01840 -0.00038 -0.00121 -0.00063 -0.00186 2.01654 A21 2.09361 -0.00018 -0.00048 -0.00040 -0.00088 2.09273 A22 2.12546 0.00001 -0.00007 0.00001 -0.00008 2.12538 A23 2.12820 0.00002 0.00030 0.00019 0.00048 2.12868 A24 2.02953 -0.00003 -0.00019 -0.00020 -0.00040 2.02913 D1 0.00067 -0.00037 0.00231 -0.01209 -0.00978 -0.00911 D2 3.13380 0.00026 0.00196 0.00423 0.00619 3.13999 D3 -3.13220 -0.00045 -0.00020 -0.00970 -0.00990 3.14108 D4 0.00093 0.00018 -0.00054 0.00662 0.00608 0.00700 D5 -2.04365 -0.00001 -0.01201 0.00636 -0.00564 -2.04929 D6 0.08076 -0.00006 -0.01207 0.00606 -0.00601 0.07474 D7 2.14337 -0.00004 -0.01189 0.00739 -0.00450 2.13887 D8 1.08955 0.00006 -0.00958 0.00406 -0.00551 1.08403 D9 -3.06923 0.00001 -0.00964 0.00376 -0.00589 -3.07512 D10 -1.00662 0.00004 -0.00945 0.00509 -0.00437 -1.01100 D11 1.19647 -0.00001 -0.00082 -0.01311 -0.01392 1.18254 D12 -2.96110 -0.00012 -0.00118 -0.01281 -0.01399 -2.97509 D13 -0.92132 0.00012 0.00107 -0.01185 -0.01078 -0.93210 D14 -0.93780 -0.00003 -0.00079 -0.01424 -0.01503 -0.95282 D15 1.18783 -0.00014 -0.00116 -0.01393 -0.01510 1.17273 D16 -3.05558 0.00010 0.00110 -0.01298 -0.01188 -3.06746 D17 -2.98305 -0.00018 -0.00197 -0.01476 -0.01673 -2.99978 D18 -0.85743 -0.00030 -0.00234 -0.01445 -0.01680 -0.87423 D19 1.18235 -0.00006 -0.00008 -0.01350 -0.01359 1.16876 D20 2.11252 0.00017 0.01016 -0.00606 0.00410 2.11662 D21 -1.00747 0.00002 0.00722 -0.00777 -0.00054 -1.00802 D22 -0.00712 0.00000 0.00916 -0.00672 0.00244 -0.00468 D23 -3.12712 -0.00015 0.00622 -0.00842 -0.00220 -3.12932 D24 -2.06366 0.00002 0.00889 -0.00803 0.00086 -2.06280 D25 1.09953 -0.00013 0.00594 -0.00973 -0.00378 1.09575 D26 -3.13025 -0.00007 -0.00385 0.00472 0.00087 -3.12938 D27 0.00907 0.00016 0.00012 0.00091 0.00103 0.01011 D28 -0.01113 0.00008 -0.00080 0.00649 0.00570 -0.00543 D29 3.12819 0.00031 0.00317 0.00268 0.00586 3.13405 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.033575 0.001800 NO RMS Displacement 0.010713 0.001200 NO Predicted change in Energy=-1.915419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419731 0.751457 0.044978 2 6 0 -2.233620 0.104221 0.852253 3 6 0 -0.317053 0.114967 -0.765379 4 6 0 1.083412 0.646439 -0.355156 5 6 0 1.463680 0.205678 1.036557 6 6 0 2.533713 -0.502998 1.328912 7 1 0 -1.514417 1.818996 -0.064447 8 1 0 -2.169670 -0.959913 0.986594 9 1 0 -3.001375 0.609544 1.406769 10 1 0 -0.337366 -0.962019 -0.646889 11 1 0 -0.475712 0.337434 -1.817226 12 1 0 1.823377 0.295995 -1.066199 13 1 0 1.070740 1.732380 -0.404798 14 1 0 0.782931 0.495285 1.816728 15 1 0 2.755906 -0.802160 2.335632 16 1 0 3.232386 -0.816129 0.574564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316443 0.000000 3 C 1.509204 2.508002 0.000000 4 C 2.537097 3.571349 1.553077 0.000000 5 C 3.097606 3.703281 2.534997 1.508555 0.000000 6 C 4.341873 4.829429 3.590933 2.502132 1.316307 7 H 1.077301 2.073173 2.197430 2.864980 3.561470 8 H 2.092328 1.074485 2.767122 3.868230 3.816063 9 H 2.091939 1.073446 3.488325 4.448732 4.498542 10 H 2.141540 2.641982 1.083674 2.165838 2.727870 11 H 2.128472 3.204801 1.086760 2.159630 3.452923 12 H 3.458310 4.491821 2.169033 1.084409 2.135210 13 H 2.714213 3.892284 2.161484 1.087149 2.136055 14 H 2.838387 3.191038 2.832292 2.197774 1.075155 15 H 5.009667 5.283683 4.460994 3.483678 2.091215 16 H 4.937609 5.549899 3.906520 2.760720 2.094241 6 7 8 9 10 6 C 0.000000 7 H 4.870365 0.000000 8 H 4.737907 3.042429 0.000000 9 H 5.646327 2.416256 1.825233 0.000000 10 H 3.515336 3.075505 2.454711 3.712716 0.000000 11 H 4.434089 2.519161 3.523352 4.104529 1.754253 12 H 2.622885 3.803144 4.662154 5.430664 2.535198 13 H 3.184801 2.608903 4.436741 4.596157 3.049780 14 H 2.073589 3.250974 3.394787 3.808162 3.073794 15 H 1.073477 5.555762 5.109412 6.000165 4.299921 16 H 1.074819 5.466658 5.419654 6.448634 3.775760 11 12 13 14 15 11 H 0.000000 12 H 2.419001 0.000000 13 H 2.516414 1.751319 0.000000 14 H 3.848989 3.071402 2.558987 0.000000 15 H 5.384074 3.694321 4.095563 2.417696 0.000000 16 H 4.560850 2.431918 3.482350 3.043453 1.824442 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 1.697087 0.135097 -0.288937 2 6 0 2.279391 -0.967627 0.132897 3 6 0 0.660229 0.915725 0.481286 4 6 0 -0.703055 0.956941 -0.261550 5 6 0 -1.353271 -0.403288 -0.313845 6 6 0 -2.541372 -0.682213 0.179389 7 1 0 1.950388 0.535558 -1.256433 8 1 0 2.052699 -1.396271 1.091746 9 1 0 3.011197 -1.483658 -0.459098 10 1 0 0.516743 0.482001 1.463958 11 1 0 1.010829 1.935616 0.615261 12 1 0 -1.362236 1.660009 0.235560 13 1 0 -0.536926 1.322584 -1.271797 14 1 0 -0.771076 -1.177744 -0.779917 15 1 0 -2.957338 -1.670442 0.127145 16 1 0 -3.148328 0.064538 0.658141 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0255413 1.9265845 1.6574038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6378724812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 -0.000500 -0.000151 Ang= 0.10 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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692659208 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000260795 0.000000604 0.000266731 2 6 -0.000327249 -0.000032801 -0.000242501 3 6 0.000006803 -0.000185992 -0.000136299 4 6 0.000043119 0.000261123 0.000065632 5 6 -0.000041721 -0.000077687 -0.000026482 6 6 -0.000140596 -0.000247612 -0.000073753 7 1 -0.000055251 -0.000054197 -0.000088656 8 1 0.000087641 0.000034619 0.000081586 9 1 0.000064127 0.000010807 0.000095981 10 1 -0.000088507 0.000008229 -0.000011762 11 1 0.000066860 0.000057865 0.000030907 12 1 -0.000035013 -0.000064488 0.000070871 13 1 0.000010545 0.000057941 -0.000029440 14 1 0.000040556 0.000040290 -0.000043479 15 1 0.000072062 0.000117508 0.000023835 16 1 0.000035830 0.000073791 0.000016829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327249 RMS 0.000115002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139705 RMS 0.000052830 Search for a local minimum. Step number 23 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 20 21 22 23 DE= -1.75D-05 DEPred=-1.92D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.1955D+00 1.4907D-01 Trust test= 9.13D-01 RLast= 4.97D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00205 0.00287 0.00356 0.01629 0.01722 Eigenvalues --- 0.02711 0.02808 0.03994 0.04207 0.04506 Eigenvalues --- 0.05061 0.05370 0.05618 0.09280 0.10023 Eigenvalues --- 0.12651 0.12942 0.15212 0.15678 0.15980 Eigenvalues --- 0.16009 0.16091 0.16267 0.17353 0.20329 Eigenvalues --- 0.22181 0.26269 0.27992 0.29778 0.31146 Eigenvalues --- 0.37001 0.37217 0.37225 0.37230 0.37241 Eigenvalues --- 0.37260 0.37297 0.37617 0.38025 0.38655 Eigenvalues --- 0.54042 0.55785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-8.01957695D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86485 0.18240 -0.04725 Iteration 1 RMS(Cart)= 0.00400985 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48772 0.00006 0.00008 -0.00005 0.00004 2.48775 R2 2.85198 0.00002 -0.00007 0.00017 0.00010 2.85208 R3 2.03580 -0.00004 0.00004 -0.00007 -0.00003 2.03578 R4 2.03048 -0.00002 -0.00001 -0.00002 -0.00003 2.03045 R5 2.02852 0.00001 0.00000 0.00002 0.00002 2.02854 R6 2.93489 0.00004 -0.00026 0.00064 0.00038 2.93527 R7 2.04785 -0.00001 0.00001 -0.00007 -0.00006 2.04779 R8 2.05368 -0.00003 0.00004 -0.00013 -0.00010 2.05358 R9 2.85076 -0.00008 -0.00007 -0.00007 -0.00014 2.85062 R10 2.04924 -0.00005 -0.00002 -0.00009 -0.00011 2.04912 R11 2.05441 0.00006 0.00005 -0.00005 0.00000 2.05442 R12 2.48746 0.00000 0.00003 -0.00005 -0.00002 2.48744 R13 2.03175 -0.00005 0.00002 -0.00013 -0.00011 2.03164 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03111 -0.00001 -0.00002 0.00000 -0.00002 2.03110 A1 2.18173 0.00010 0.00029 0.00019 0.00048 2.18221 A2 2.08880 -0.00004 -0.00009 -0.00003 -0.00012 2.08868 A3 2.01263 -0.00007 -0.00020 -0.00014 -0.00034 2.01229 A4 2.12562 -0.00002 0.00000 -0.00003 -0.00004 2.12558 A5 2.12647 0.00002 0.00001 0.00000 0.00002 2.12649 A6 2.03107 0.00000 -0.00001 0.00005 0.00004 2.03111 A7 1.95271 -0.00006 -0.00031 -0.00008 -0.00039 1.95232 A8 1.92488 -0.00004 -0.00009 0.00007 -0.00003 1.92485 A9 1.90360 0.00006 0.00013 -0.00018 -0.00005 1.90355 A10 1.90511 0.00010 0.00024 0.00033 0.00057 1.90568 A11 1.89362 -0.00006 0.00019 -0.00059 -0.00040 1.89322 A12 1.88235 0.00000 -0.00015 0.00046 0.00031 1.88266 A13 1.95088 -0.00003 -0.00028 0.00008 -0.00020 1.95068 A14 1.90872 -0.00002 0.00017 -0.00063 -0.00046 1.90826 A15 1.89574 0.00004 0.00026 0.00022 0.00048 1.89622 A16 1.91610 -0.00003 -0.00001 -0.00069 -0.00070 1.91540 A17 1.91443 0.00003 -0.00002 0.00047 0.00045 1.91488 A18 1.87635 0.00001 -0.00010 0.00057 0.00046 1.87681 A19 2.17379 -0.00002 0.00005 -0.00012 -0.00007 2.17372 A20 2.01654 -0.00001 -0.00005 0.00004 -0.00001 2.01653 A21 2.09273 0.00004 0.00000 0.00009 0.00009 2.09282 A22 2.12538 0.00000 -0.00001 0.00001 0.00000 2.12538 A23 2.12868 0.00000 0.00001 -0.00001 0.00000 2.12867 A24 2.02913 0.00000 0.00001 0.00000 0.00000 2.02913 D1 -0.00911 0.00014 0.00189 0.00256 0.00445 -0.00467 D2 3.13999 -0.00007 -0.00036 -0.00049 -0.00084 3.13915 D3 3.14108 0.00007 0.00129 -0.00076 0.00053 -3.14157 D4 0.00700 -0.00013 -0.00095 -0.00380 -0.00476 0.00224 D5 -2.04929 -0.00006 -0.00217 0.00425 0.00207 -2.04721 D6 0.07474 0.00000 -0.00214 0.00466 0.00252 0.07726 D7 2.13887 0.00001 -0.00230 0.00515 0.00286 2.14172 D8 1.08403 0.00000 -0.00160 0.00743 0.00584 1.08987 D9 -3.07512 0.00006 -0.00156 0.00784 0.00628 -3.06884 D10 -1.01100 0.00008 -0.00172 0.00834 0.00662 -1.00438 D11 1.18254 0.00003 0.00168 -0.00308 -0.00140 1.18115 D12 -2.97509 -0.00004 0.00160 -0.00432 -0.00272 -2.97781 D13 -0.93210 -0.00002 0.00172 -0.00387 -0.00215 -0.93425 D14 -0.95282 0.00005 0.00184 -0.00334 -0.00150 -0.95432 D15 1.17273 -0.00002 0.00176 -0.00458 -0.00283 1.16990 D16 -3.06746 0.00000 0.00187 -0.00413 -0.00226 -3.06972 D17 -2.99978 0.00002 0.00178 -0.00374 -0.00196 -3.00175 D18 -0.87423 -0.00005 0.00170 -0.00499 -0.00329 -0.87752 D19 1.16876 -0.00003 0.00182 -0.00454 -0.00272 1.16604 D20 2.11662 -0.00004 0.00193 -0.00784 -0.00591 2.11071 D21 -1.00802 -0.00007 0.00184 -0.00856 -0.00672 -1.01474 D22 -0.00468 0.00003 0.00191 -0.00662 -0.00472 -0.00939 D23 -3.12932 0.00000 0.00182 -0.00734 -0.00553 -3.13484 D24 -2.06280 0.00001 0.00206 -0.00719 -0.00513 -2.06793 D25 1.09575 -0.00002 0.00196 -0.00791 -0.00594 1.08981 D26 -3.12938 -0.00014 -0.00106 -0.00173 -0.00279 -3.13217 D27 0.01011 0.00005 -0.00011 0.00119 0.00108 0.01119 D28 -0.00543 -0.00010 -0.00096 -0.00099 -0.00195 -0.00738 D29 3.13405 0.00009 -0.00002 0.00194 0.00193 3.13598 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013128 0.001800 NO RMS Displacement 0.004011 0.001200 NO Predicted change in Energy=-2.261677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419430 0.750520 0.044714 2 6 0 -2.231674 0.102527 0.853071 3 6 0 -0.316295 0.115829 -0.766525 4 6 0 1.083729 0.648240 -0.355248 5 6 0 1.463014 0.207563 1.036680 6 6 0 2.529830 -0.505939 1.329008 7 1 0 -1.518240 1.817336 -0.067920 8 1 0 -2.163394 -0.960862 0.991000 9 1 0 -2.999222 0.607123 1.408552 10 1 0 -0.336117 -0.961318 -0.649721 11 1 0 -0.474771 0.340177 -1.817948 12 1 0 1.824219 0.296947 -1.065236 13 1 0 1.071141 1.734157 -0.405466 14 1 0 0.784801 0.502232 1.817083 15 1 0 2.752829 -0.802694 2.336270 16 1 0 3.226781 -0.822659 0.574579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 C 1.509255 2.508375 0.000000 4 C 2.536974 3.570677 1.553280 0.000000 5 C 3.096334 3.700738 2.534937 1.508482 0.000000 6 C 4.338750 4.823761 3.588632 2.502010 1.316297 7 H 1.077287 2.073109 2.197237 2.866982 3.563619 8 H 2.092311 1.074469 2.767658 3.865928 3.810267 9 H 2.091975 1.073455 3.488615 4.447828 4.495496 10 H 2.141541 2.642591 1.083643 2.166415 2.728938 11 H 2.128443 3.205858 1.086709 2.159471 3.452753 12 H 3.458175 4.490876 2.168831 1.084349 2.134598 13 H 2.715354 3.892906 2.162019 1.087150 2.136314 14 H 2.839291 3.191897 2.834917 2.197658 1.075095 15 H 5.007140 5.278691 4.459882 3.483586 2.091214 16 H 4.933855 5.543308 3.902910 2.760579 2.094223 6 7 8 9 10 6 C 0.000000 7 H 4.871949 0.000000 8 H 4.727320 3.042354 0.000000 9 H 5.640537 2.416173 1.825250 0.000000 10 H 3.512320 3.075196 2.455791 3.713304 0.000000 11 H 4.432479 2.516630 3.526235 4.105413 1.754385 12 H 2.622006 3.805030 4.659532 5.429679 2.534350 13 H 3.186566 2.612614 4.435703 4.596599 3.050511 14 H 2.073584 3.253726 3.393363 3.807458 3.079539 15 H 1.073484 5.557582 5.099413 5.994526 4.299173 16 H 1.074810 5.467870 5.408002 6.442275 3.769931 11 12 13 14 15 11 H 0.000000 12 H 2.419463 0.000000 13 H 2.515578 1.751569 0.000000 14 H 3.850485 3.070878 2.557216 0.000000 15 H 5.383408 3.693476 4.096438 2.417751 0.000000 16 H 4.558274 2.430986 3.484908 3.043422 1.824440 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 1.696658 0.135101 -0.287709 2 6 0 2.276760 -0.969216 0.133053 3 6 0 0.659807 0.916445 0.481896 4 6 0 -0.702970 0.958131 -0.262268 5 6 0 -1.352558 -0.402243 -0.316448 6 6 0 -2.538294 -0.683538 0.181087 7 1 0 1.954634 0.538724 -1.252636 8 1 0 2.045129 -1.401326 1.089144 9 1 0 3.008078 -1.485749 -0.459126 10 1 0 0.515842 0.483133 1.464645 11 1 0 1.010635 1.936280 0.615285 12 1 0 -1.362850 1.659584 0.236064 13 1 0 -0.536605 1.325561 -1.271829 14 1 0 -0.772315 -1.174472 -0.788476 15 1 0 -2.955034 -1.671239 0.125022 16 1 0 -3.143928 0.061427 0.664253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100290 1.9296350 1.6592147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6587526727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000402 0.000069 0.000071 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661109 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000079912 -0.000010815 -0.000117288 2 6 0.000052334 0.000025600 0.000099366 3 6 0.000038876 -0.000006811 0.000026133 4 6 0.000004899 -0.000030170 0.000030491 5 6 -0.000025007 0.000018986 0.000011988 6 6 0.000022270 0.000006192 -0.000010893 7 1 0.000023884 -0.000017115 0.000030727 8 1 -0.000009777 0.000000083 -0.000025753 9 1 -0.000017980 -0.000010071 -0.000018464 10 1 -0.000005229 0.000008278 0.000009327 11 1 0.000017607 0.000020601 0.000003557 12 1 -0.000009193 -0.000006947 -0.000015671 13 1 -0.000010087 0.000014288 -0.000015402 14 1 0.000009877 -0.000000496 -0.000003928 15 1 -0.000007932 -0.000010685 -0.000002497 16 1 -0.000004629 -0.000000917 -0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117288 RMS 0.000030591 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 0.000041620 RMS 0.000014383 Search for a local minimum. Step number 24 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 20 21 22 23 24 DE= -1.90D-06 DEPred=-2.26D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 2.1955D+00 6.3253D-02 Trust test= 8.40D-01 RLast= 2.11D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00195 0.00287 0.00347 0.01650 0.01998 Eigenvalues --- 0.02712 0.02808 0.04144 0.04382 0.04490 Eigenvalues --- 0.05137 0.05389 0.05609 0.09278 0.10089 Eigenvalues --- 0.12682 0.12845 0.15259 0.15688 0.15961 Eigenvalues --- 0.16007 0.16098 0.16287 0.17325 0.20531 Eigenvalues --- 0.22235 0.26473 0.28007 0.29761 0.31202 Eigenvalues --- 0.37012 0.37217 0.37221 0.37230 0.37238 Eigenvalues --- 0.37260 0.37294 0.37596 0.37997 0.38671 Eigenvalues --- 0.54045 0.55793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.80388504D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94750 0.07464 -0.04346 0.02133 Iteration 1 RMS(Cart)= 0.00093276 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 0.00001 0.00002 0.00003 0.00004 2.48780 R2 2.85208 0.00000 0.00004 -0.00003 0.00000 2.85208 R3 2.03578 -0.00002 -0.00004 -0.00003 -0.00007 2.03570 R4 2.03045 0.00000 0.00001 -0.00002 -0.00001 2.03044 R5 2.02854 0.00000 -0.00001 0.00000 0.00000 2.02853 R6 2.93527 -0.00002 -0.00006 -0.00003 -0.00008 2.93519 R7 2.04779 -0.00001 0.00001 -0.00003 -0.00003 2.04776 R8 2.05358 0.00000 0.00000 -0.00001 0.00000 2.05358 R9 2.85062 -0.00001 0.00002 -0.00007 -0.00005 2.85057 R10 2.04912 0.00001 0.00003 -0.00002 0.00002 2.04914 R11 2.05442 0.00002 0.00001 0.00003 0.00004 2.05445 R12 2.48744 0.00001 0.00002 0.00001 0.00003 2.48747 R13 2.03164 -0.00001 -0.00001 -0.00003 -0.00004 2.03159 R14 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 R15 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03109 A1 2.18221 0.00000 -0.00017 0.00020 0.00003 2.18224 A2 2.08868 0.00000 -0.00001 -0.00003 -0.00004 2.08865 A3 2.01229 0.00000 0.00017 -0.00018 0.00000 2.01228 A4 2.12558 -0.00002 -0.00005 -0.00007 -0.00012 2.12547 A5 2.12649 0.00001 0.00004 0.00006 0.00010 2.12659 A6 2.03111 0.00000 0.00000 0.00001 0.00001 2.03113 A7 1.95232 0.00004 0.00020 -0.00011 0.00009 1.95241 A8 1.92485 -0.00002 -0.00003 -0.00006 -0.00009 1.92476 A9 1.90355 -0.00001 0.00003 0.00000 0.00003 1.90358 A10 1.90568 0.00000 -0.00011 0.00019 0.00008 1.90576 A11 1.89322 -0.00003 -0.00009 -0.00015 -0.00024 1.89297 A12 1.88266 0.00002 0.00000 0.00014 0.00014 1.88279 A13 1.95068 0.00002 0.00017 -0.00008 0.00009 1.95077 A14 1.90826 -0.00002 -0.00014 -0.00014 -0.00028 1.90799 A15 1.89622 -0.00001 -0.00009 0.00008 -0.00001 1.89621 A16 1.91540 0.00000 0.00007 -0.00009 -0.00002 1.91538 A17 1.91488 0.00001 0.00004 0.00018 0.00022 1.91510 A18 1.87681 0.00001 -0.00007 0.00007 0.00000 1.87681 A19 2.17372 -0.00003 -0.00013 -0.00007 -0.00019 2.17353 A20 2.01653 0.00002 0.00009 0.00004 0.00013 2.01666 A21 2.09282 0.00001 0.00003 0.00003 0.00006 2.09288 A22 2.12538 0.00000 0.00001 0.00001 0.00002 2.12540 A23 2.12867 0.00000 -0.00002 -0.00002 -0.00004 2.12863 A24 2.02913 0.00000 0.00001 0.00001 0.00002 2.02915 D1 -0.00467 -0.00004 -0.00070 -0.00067 -0.00137 -0.00604 D2 3.13915 0.00001 -0.00003 -0.00009 -0.00012 3.13902 D3 -3.14157 -0.00001 -0.00023 0.00040 0.00017 -3.14140 D4 0.00224 0.00004 0.00044 0.00097 0.00142 0.00366 D5 -2.04721 0.00001 0.00109 0.00072 0.00181 -2.04541 D6 0.07726 0.00002 0.00107 0.00084 0.00191 0.07917 D7 2.14172 0.00002 0.00106 0.00097 0.00204 2.14376 D8 1.08987 -0.00002 0.00063 -0.00030 0.00033 1.09020 D9 -3.06884 -0.00001 0.00060 -0.00018 0.00042 -3.06841 D10 -1.00438 -0.00001 0.00060 -0.00005 0.00055 -1.00382 D11 1.18115 0.00001 -0.00015 0.00041 0.00027 1.18142 D12 -2.97781 0.00001 -0.00004 0.00015 0.00011 -2.97770 D13 -0.93425 -0.00001 -0.00024 0.00019 -0.00005 -0.93430 D14 -0.95432 0.00000 -0.00017 0.00043 0.00027 -0.95406 D15 1.16990 0.00000 -0.00006 0.00017 0.00011 1.17001 D16 -3.06972 -0.00001 -0.00027 0.00021 -0.00005 -3.06978 D17 -3.00175 0.00001 -0.00005 0.00025 0.00020 -3.00155 D18 -0.87752 0.00001 0.00006 -0.00002 0.00004 -0.87748 D19 1.16604 -0.00001 -0.00015 0.00002 -0.00012 1.16592 D20 2.11071 -0.00001 -0.00072 -0.00081 -0.00153 2.10919 D21 -1.01474 -0.00001 -0.00046 -0.00097 -0.00143 -1.01616 D22 -0.00939 0.00000 -0.00071 -0.00051 -0.00122 -0.01061 D23 -3.13484 0.00001 -0.00044 -0.00067 -0.00112 -3.13596 D24 -2.06793 -0.00001 -0.00069 -0.00064 -0.00133 -2.06926 D25 1.08981 0.00000 -0.00043 -0.00081 -0.00123 1.08857 D26 -3.13217 0.00001 0.00059 -0.00041 0.00018 -3.13199 D27 0.01119 0.00000 -0.00005 0.00022 0.00018 0.01137 D28 -0.00738 0.00001 0.00032 -0.00024 0.00008 -0.00730 D29 3.13598 0.00000 -0.00032 0.00039 0.00007 3.13605 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002830 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.248555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419734 0.750297 0.044025 2 6 0 -2.230879 0.102417 0.853612 3 6 0 -0.316055 0.115900 -0.766708 4 6 0 1.083645 0.648723 -0.355024 5 6 0 1.462845 0.208053 1.036902 6 6 0 2.529081 -0.506478 1.328899 7 1 0 -1.519055 1.816988 -0.068989 8 1 0 -2.161896 -0.960859 0.992022 9 1 0 -2.998836 0.606751 1.408762 10 1 0 -0.335699 -0.961228 -0.649830 11 1 0 -0.474029 0.340274 -1.818198 12 1 0 1.824245 0.297506 -1.064946 13 1 0 1.070781 1.734649 -0.405413 14 1 0 0.785193 0.503486 1.817472 15 1 0 2.752150 -0.803427 2.336087 16 1 0 3.225443 -0.823876 0.574218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316487 0.000000 3 C 1.509257 2.508421 0.000000 4 C 2.537019 3.570059 1.553237 0.000000 5 C 3.096627 3.699778 2.534953 1.508456 0.000000 6 C 4.338609 4.822227 3.587996 2.501873 1.316311 7 H 1.077249 2.073074 2.197208 2.867177 3.564182 8 H 2.092262 1.074464 2.767611 3.865078 3.808821 9 H 2.092051 1.073453 3.488685 4.447398 4.494868 10 H 2.141468 2.642610 1.083629 2.166424 2.728927 11 H 2.128462 3.206504 1.086706 2.159252 3.452616 12 H 3.458069 4.490319 2.168596 1.084358 2.134567 13 H 2.715439 3.892337 2.161989 1.087170 2.136465 14 H 2.840376 3.191642 2.835658 2.197704 1.075073 15 H 5.007218 5.277203 4.459415 3.483494 2.091239 16 H 4.933235 5.541438 3.901726 2.760315 2.094208 6 7 8 9 10 6 C 0.000000 7 H 4.872370 0.000000 8 H 4.724957 3.042272 0.000000 9 H 5.639461 2.416231 1.825251 0.000000 10 H 3.511286 3.075092 2.455743 3.713309 0.000000 11 H 4.431690 2.516445 3.526922 4.105963 1.754459 12 H 2.621769 3.805051 4.658747 5.429270 2.534185 13 H 3.187024 2.612894 4.434951 4.596212 3.050521 14 H 2.073614 3.254778 3.392788 3.807438 3.080481 15 H 1.073484 5.558251 5.096974 5.993528 4.298303 16 H 1.074805 5.467919 5.405252 6.440870 3.768141 11 12 13 14 15 11 H 0.000000 12 H 2.418943 0.000000 13 H 2.515290 1.751591 0.000000 14 H 3.851023 3.070894 2.557057 0.000000 15 H 5.382785 3.693249 4.096908 2.417830 0.000000 16 H 4.556862 2.430579 3.485441 3.043418 1.824447 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 1.697034 0.135525 -0.287104 2 6 0 2.275751 -0.969850 0.132860 3 6 0 0.659636 0.916511 0.482133 4 6 0 -0.702781 0.958176 -0.262600 5 6 0 -1.352412 -0.402135 -0.317129 6 6 0 -2.537725 -0.683538 0.181391 7 1 0 1.955651 0.539563 -1.251643 8 1 0 2.043270 -1.402437 1.088524 9 1 0 3.007472 -1.486164 -0.459005 10 1 0 0.515385 0.482959 1.464719 11 1 0 1.010076 1.936449 0.615733 12 1 0 -1.362734 1.659562 0.235749 13 1 0 -0.536020 1.325930 -1.272000 14 1 0 -0.772685 -1.174134 -0.790116 15 1 0 -2.954639 -1.671162 0.125276 16 1 0 -3.142793 0.061296 0.665456 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070136 1.9303435 1.6596548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6651304103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 0.000036 0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000004111 0.000001232 0.000027185 2 6 -0.000001506 0.000000793 -0.000030964 3 6 -0.000026162 0.000001686 0.000001081 4 6 0.000010799 -0.000019159 0.000009343 5 6 0.000009573 0.000009882 -0.000000259 6 6 0.000004927 0.000017969 0.000001763 7 1 -0.000007799 0.000005783 -0.000008735 8 1 0.000001608 -0.000002540 0.000002074 9 1 0.000008430 0.000001712 0.000005287 10 1 0.000008542 0.000000074 -0.000001782 11 1 -0.000001068 -0.000000599 -0.000000124 12 1 0.000002303 0.000002288 -0.000003677 13 1 -0.000003779 -0.000003822 0.000000309 14 1 -0.000001969 -0.000002062 0.000002282 15 1 -0.000006094 -0.000008800 -0.000002159 16 1 -0.000001915 -0.000004437 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030964 RMS 0.000009235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019755 RMS 0.000005327 Search for a local minimum. Step number 25 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 20 21 22 23 24 25 DE= -1.08D-07 DEPred=-1.25D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 5.16D-03 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00289 0.00346 0.01649 0.02286 Eigenvalues --- 0.02712 0.02809 0.04153 0.04376 0.04798 Eigenvalues --- 0.05141 0.05372 0.05639 0.09288 0.09883 Eigenvalues --- 0.12685 0.12928 0.15278 0.15709 0.15966 Eigenvalues --- 0.16006 0.16093 0.16283 0.17540 0.20114 Eigenvalues --- 0.22321 0.26339 0.28099 0.29743 0.31251 Eigenvalues --- 0.37018 0.37194 0.37224 0.37231 0.37234 Eigenvalues --- 0.37260 0.37317 0.37642 0.38091 0.38681 Eigenvalues --- 0.54052 0.56040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.31762770D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71853 0.26910 0.02032 -0.01603 0.00808 Iteration 1 RMS(Cart)= 0.00009022 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 -0.00002 0.00000 -0.00002 -0.00003 2.48777 R2 2.85208 0.00000 0.00001 -0.00003 -0.00001 2.85207 R3 2.03570 0.00001 0.00001 0.00001 0.00001 2.03572 R4 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R5 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R6 2.93519 0.00001 0.00000 0.00003 0.00003 2.93523 R7 2.04776 0.00000 0.00001 -0.00001 0.00000 2.04776 R8 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R9 2.85057 0.00000 0.00002 -0.00003 -0.00001 2.85056 R10 2.04914 0.00000 0.00001 0.00000 0.00001 2.04915 R11 2.05445 0.00000 -0.00001 0.00000 0.00000 2.05445 R12 2.48747 -0.00001 0.00000 -0.00001 -0.00001 2.48746 R13 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00001 0.00000 0.00000 2.03109 A1 2.18224 -0.00001 -0.00007 0.00001 -0.00007 2.18217 A2 2.08865 0.00001 0.00001 0.00002 0.00003 2.08867 A3 2.01228 0.00001 0.00006 -0.00003 0.00004 2.01232 A4 2.12547 0.00000 0.00001 -0.00001 0.00000 2.12547 A5 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A6 2.03113 0.00000 0.00000 0.00001 0.00000 2.03113 A7 1.95241 0.00001 0.00005 -0.00001 0.00004 1.95245 A8 1.92476 0.00000 0.00001 0.00002 0.00004 1.92480 A9 1.90358 0.00000 0.00000 -0.00001 0.00000 1.90357 A10 1.90576 -0.00001 -0.00006 0.00000 -0.00006 1.90570 A11 1.89297 0.00000 0.00003 -0.00004 -0.00001 1.89296 A12 1.88279 0.00000 -0.00004 0.00003 -0.00001 1.88279 A13 1.95077 0.00001 0.00004 0.00002 0.00005 1.95082 A14 1.90799 0.00000 0.00002 -0.00001 0.00001 1.90800 A15 1.89621 -0.00001 -0.00003 -0.00004 -0.00006 1.89615 A16 1.91538 0.00000 0.00003 0.00000 0.00003 1.91541 A17 1.91510 0.00000 -0.00004 0.00002 -0.00002 1.91508 A18 1.87681 0.00000 -0.00002 0.00001 -0.00001 1.87680 A19 2.17353 0.00000 0.00000 -0.00001 -0.00001 2.17352 A20 2.01666 0.00000 0.00000 0.00001 0.00001 2.01667 A21 2.09288 0.00000 -0.00001 0.00000 0.00000 2.09288 A22 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -0.00604 0.00000 0.00016 0.00001 0.00017 -0.00587 D2 3.13902 -0.00001 0.00001 -0.00007 -0.00006 3.13896 D3 -3.14140 0.00000 -0.00013 0.00003 -0.00009 -3.14149 D4 0.00366 -0.00001 -0.00027 -0.00005 -0.00032 0.00334 D5 -2.04541 0.00000 -0.00008 -0.00012 -0.00019 -2.04560 D6 0.07917 0.00000 -0.00011 -0.00010 -0.00021 0.07896 D7 2.14376 0.00000 -0.00015 -0.00005 -0.00020 2.14356 D8 1.09020 0.00000 0.00019 -0.00014 0.00006 1.09025 D9 -3.06841 0.00000 0.00016 -0.00012 0.00004 -3.06837 D10 -1.00382 0.00000 0.00012 -0.00007 0.00005 -1.00378 D11 1.18142 0.00000 -0.00014 0.00007 -0.00007 1.18135 D12 -2.97770 0.00000 -0.00006 0.00007 0.00001 -2.97769 D13 -0.93430 0.00000 -0.00009 0.00006 -0.00003 -0.93433 D14 -0.95406 0.00000 -0.00014 0.00004 -0.00010 -0.95416 D15 1.17001 0.00000 -0.00007 0.00005 -0.00002 1.16999 D16 -3.06978 0.00000 -0.00010 0.00003 -0.00007 -3.06984 D17 -3.00155 0.00000 -0.00008 0.00003 -0.00005 -3.00160 D18 -0.87748 0.00000 -0.00001 0.00003 0.00002 -0.87746 D19 1.16592 0.00000 -0.00004 0.00002 -0.00002 1.16590 D20 2.10919 0.00000 0.00011 -0.00009 0.00002 2.10921 D21 -1.01616 0.00000 0.00018 -0.00007 0.00011 -1.01606 D22 -0.01061 0.00000 0.00004 -0.00008 -0.00005 -0.01066 D23 -3.13596 0.00000 0.00011 -0.00007 0.00004 -3.13592 D24 -2.06926 0.00000 0.00007 -0.00011 -0.00003 -2.06930 D25 1.08857 0.00000 0.00014 -0.00009 0.00005 1.08862 D26 -3.13199 0.00001 0.00015 0.00009 0.00024 -3.13175 D27 0.01137 0.00000 -0.00006 0.00005 -0.00001 0.01135 D28 -0.00730 0.00001 0.00008 0.00007 0.00015 -0.00715 D29 3.13605 -0.00001 -0.00013 0.00003 -0.00010 3.13595 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.867129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0735 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5085 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.0331 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6705 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.2954 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.7803 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8445 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3749 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.8647 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.2808 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.0669 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.1918 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.4594 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.8762 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7708 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3196 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.6448 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7433 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7272 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.5333 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.534 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5462 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9132 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7766 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9616 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2617 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -0.346 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 179.8528 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -179.9889 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 0.2099 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -117.1932 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 4.5362 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 122.8282 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 62.4636 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -175.807 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -57.5149 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 67.6902 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -170.6098 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -53.5315 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -54.6634 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 67.0365 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -175.8852 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -171.976 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -50.276 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 66.8022 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.8474 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -58.2219 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.608 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -179.6773 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -118.56 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 62.3707 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.4497 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.6513 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4185 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419734 0.750297 0.044025 2 6 0 -2.230879 0.102417 0.853612 3 6 0 -0.316055 0.115900 -0.766708 4 6 0 1.083645 0.648723 -0.355024 5 6 0 1.462845 0.208053 1.036902 6 6 0 2.529081 -0.506478 1.328899 7 1 0 -1.519055 1.816988 -0.068989 8 1 0 -2.161896 -0.960859 0.992022 9 1 0 -2.998836 0.606751 1.408762 10 1 0 -0.335699 -0.961228 -0.649830 11 1 0 -0.474029 0.340274 -1.818198 12 1 0 1.824245 0.297506 -1.064946 13 1 0 1.070781 1.734649 -0.405413 14 1 0 0.785193 0.503486 1.817472 15 1 0 2.752150 -0.803427 2.336087 16 1 0 3.225443 -0.823876 0.574218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316487 0.000000 3 C 1.509257 2.508421 0.000000 4 C 2.537019 3.570059 1.553237 0.000000 5 C 3.096627 3.699778 2.534953 1.508456 0.000000 6 C 4.338609 4.822227 3.587996 2.501873 1.316311 7 H 1.077249 2.073074 2.197208 2.867177 3.564182 8 H 2.092262 1.074464 2.767611 3.865078 3.808821 9 H 2.092051 1.073453 3.488685 4.447398 4.494868 10 H 2.141468 2.642610 1.083629 2.166424 2.728927 11 H 2.128462 3.206504 1.086706 2.159252 3.452616 12 H 3.458069 4.490319 2.168596 1.084358 2.134567 13 H 2.715439 3.892337 2.161989 1.087170 2.136465 14 H 2.840376 3.191642 2.835658 2.197704 1.075073 15 H 5.007218 5.277203 4.459415 3.483494 2.091239 16 H 4.933235 5.541438 3.901726 2.760315 2.094208 6 7 8 9 10 6 C 0.000000 7 H 4.872370 0.000000 8 H 4.724957 3.042272 0.000000 9 H 5.639461 2.416231 1.825251 0.000000 10 H 3.511286 3.075092 2.455743 3.713309 0.000000 11 H 4.431690 2.516445 3.526922 4.105963 1.754459 12 H 2.621769 3.805051 4.658747 5.429270 2.534185 13 H 3.187024 2.612894 4.434951 4.596212 3.050521 14 H 2.073614 3.254778 3.392788 3.807438 3.080481 15 H 1.073484 5.558251 5.096974 5.993528 4.298303 16 H 1.074805 5.467919 5.405252 6.440870 3.768141 11 12 13 14 15 11 H 0.000000 12 H 2.418943 0.000000 13 H 2.515290 1.751591 0.000000 14 H 3.851023 3.070894 2.557057 0.000000 15 H 5.382785 3.693249 4.096908 2.417830 0.000000 16 H 4.556862 2.430579 3.485441 3.043418 1.824447 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 1.697034 0.135525 -0.287104 2 6 0 2.275751 -0.969850 0.132860 3 6 0 0.659636 0.916511 0.482133 4 6 0 -0.702781 0.958176 -0.262600 5 6 0 -1.352412 -0.402135 -0.317129 6 6 0 -2.537725 -0.683538 0.181391 7 1 0 1.955651 0.539563 -1.251643 8 1 0 2.043270 -1.402437 1.088524 9 1 0 3.007472 -1.486164 -0.459005 10 1 0 0.515385 0.482959 1.464719 11 1 0 1.010076 1.936449 0.615733 12 1 0 -1.362734 1.659562 0.235749 13 1 0 -0.536020 1.325930 -1.272000 14 1 0 -0.772685 -1.174134 -0.790116 15 1 0 -2.954639 -1.671162 0.125276 16 1 0 -3.142793 0.061296 0.665456 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070136 1.9303435 1.6596548 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01304 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10365 1.11573 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53735 1.59662 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01320 2.08157 2.33008 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288887 0.541982 0.270159 -0.091486 -0.000171 0.000198 2 C 0.541982 5.195650 -0.078888 0.000614 0.000109 0.000054 3 C 0.270159 -0.078888 5.455960 0.248856 -0.090480 0.000541 4 C -0.091486 0.000614 0.248856 5.462625 0.265657 -0.080356 5 C -0.000171 0.000109 -0.090480 0.265657 5.290720 0.544571 6 C 0.000198 0.000054 0.000541 -0.080356 0.544571 5.195730 7 H 0.397756 -0.041062 -0.040635 0.000039 0.000154 0.000000 8 H -0.054378 0.399404 -0.001785 0.000001 0.000066 0.000004 9 H -0.051576 0.395994 0.002579 -0.000071 0.000002 0.000000 10 H -0.048856 0.001849 0.388730 -0.041337 -0.000315 0.000863 11 H -0.048689 0.001060 0.386853 -0.044837 0.004086 -0.000026 12 H 0.003526 -0.000048 -0.037512 0.393963 -0.050611 0.001973 13 H -0.001455 0.000181 -0.048711 0.383750 -0.048366 0.000664 14 H 0.004261 0.001675 -0.001727 -0.039533 0.394984 -0.038969 15 H 0.000001 0.000000 -0.000070 0.002671 -0.051773 0.396778 16 H -0.000001 0.000000 0.000012 -0.001840 -0.054818 0.399796 7 8 9 10 11 12 1 C 0.397756 -0.054378 -0.051576 -0.048856 -0.048689 0.003526 2 C -0.041062 0.399404 0.395994 0.001849 0.001060 -0.000048 3 C -0.040635 -0.001785 0.002579 0.388730 0.386853 -0.037512 4 C 0.000039 0.000001 -0.000071 -0.041337 -0.044837 0.393963 5 C 0.000154 0.000066 0.000002 -0.000315 0.004086 -0.050611 6 C 0.000000 0.000004 0.000000 0.000863 -0.000026 0.001973 7 H 0.460419 0.002299 -0.002096 0.002209 -0.000655 -0.000037 8 H 0.002299 0.464957 -0.021370 0.002247 0.000055 0.000000 9 H -0.002096 -0.021370 0.466341 0.000054 -0.000063 0.000001 10 H 0.002209 0.002247 0.000054 0.489412 -0.021920 -0.000744 11 H -0.000655 0.000055 -0.000063 -0.021920 0.503820 -0.002192 12 H -0.000037 0.000000 0.000001 -0.000744 -0.002192 0.491671 13 H 0.001979 0.000006 0.000000 0.003157 -0.000457 -0.023282 14 H 0.000078 0.000050 0.000035 0.000339 0.000020 0.002173 15 H 0.000000 0.000000 0.000000 -0.000011 0.000001 0.000058 16 H 0.000000 0.000000 0.000000 0.000046 -0.000001 0.002396 13 14 15 16 1 C -0.001455 0.004261 0.000001 -0.000001 2 C 0.000181 0.001675 0.000000 0.000000 3 C -0.048711 -0.001727 -0.000070 0.000012 4 C 0.383750 -0.039533 0.002671 -0.001840 5 C -0.048366 0.394984 -0.051773 -0.054818 6 C 0.000664 -0.038969 0.396778 0.399796 7 H 0.001979 0.000078 0.000000 0.000000 8 H 0.000006 0.000050 0.000000 0.000000 9 H 0.000000 0.000035 0.000000 0.000000 10 H 0.003157 0.000339 -0.000011 0.000046 11 H -0.000457 0.000020 0.000001 -0.000001 12 H -0.023282 0.002173 0.000058 0.002396 13 H 0.514240 -0.000048 -0.000066 0.000083 14 H -0.000048 0.441874 -0.001941 0.002189 15 H -0.000066 -0.001941 0.467844 -0.021972 16 H 0.000083 0.002189 -0.021972 0.472546 Mulliken charges: 1 1 C -0.210157 2 C -0.418575 3 C -0.453882 4 C -0.458716 5 C -0.203816 6 C -0.421821 7 H 0.219554 8 H 0.208444 9 H 0.210169 10 H 0.224277 11 H 0.222945 12 H 0.218667 13 H 0.218326 14 H 0.234540 15 H 0.208480 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009397 2 C 0.000039 3 C -0.006660 4 C -0.021723 5 C 0.030724 6 C -0.011776 Electronic spatial extent (au): = 772.0087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2970 Z= -0.0519 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4377 ZZ= -39.2191 XY= -0.8901 XZ= -2.1005 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4641 ZZ= -0.3172 XY= -0.8901 XZ= -2.1005 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7530 YYY= -0.4730 ZZZ= -0.0860 XYY= -0.1303 XXY= -4.9258 XXZ= 1.0506 XZZ= 4.0059 YZZ= 0.8156 YYZ= 0.1323 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7640 YYYY= -212.9158 ZZZZ= -90.0025 XXXY= -11.2206 XXXZ= -30.2825 YYYX= 2.8054 YYYZ= 1.4227 ZZZX= -2.5777 ZZZY= -2.9703 XXYY= -148.5230 XXZZ= -145.8661 YYZZ= -50.9632 XXYZ= 1.3019 YYXZ= 0.0231 ZZXY= -3.3537 N-N= 2.176651304103D+02 E-N=-9.735470060790D+02 KE= 2.312809990551D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|ML4111|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||hexadiene_anti2_opt||0,1|C,-1.41 97343684,0.7502973941,0.0440245263|C,-2.2308794489,0.1024173632,0.8536 12312|C,-0.316054627,0.1158997911,-0.7667080807|C,1.0836450691,0.64872 347,-0.3550235948|C,1.4628452485,0.2080532883,1.0369017612|C,2.5290811 422,-0.5064775563,1.3288985554|H,-1.5190549289,1.8169876168,-0.0689886 292|H,-2.1618962452,-0.960858735,0.9920220472|H,-2.9988357861,0.606751 314,1.4087624458|H,-0.3356986163,-0.9612282434,-0.6498295649|H,-0.4740 291383,0.3402738588,-1.8181979913|H,1.8242452908,0.2975062546,-1.06494 58032|H,1.0707812902,1.7346493754,-0.4054128429|H,0.7851932843,0.50348 60756,1.8174719418|H,2.7521500885,-0.803426698,2.3360873374|H,3.225443 3653,-0.8238761193,0.57421791||Version=EM64W-G09RevD.01|State=1-A|HF=- 231.6926612|RMSD=4.871e-009|RMSF=9.235e-006|Dipole=-0.0370556,0.062451 8,-0.1126409|Quadrupole=-0.7674195,0.283005,0.4844145,-1.070242,-1.423 1311,-0.5028715|PG=C01 [X(C6H10)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:45:20 2014.