Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9400. 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-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- 4 hexadiene opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.82435 0.31314 0. H -4.35415 -0.64802 0. H -5.89183 0.38651 0. C -4.06786 1.43754 0. H -4.53805 2.3987 0. C -2.53148 1.33193 0. C -2.16394 2.38813 1.05388 C -0.9987 1.64219 1.38501 H -3.0584 1.24452 -0.67811 H -2.98741 0.29715 0.65101 H -2.29346 3.08679 -0.09073 H -1.54828 3.21783 0.68424 C 0.59882 1.78413 0.75805 H -0.28435 3.15368 0.96676 H 1.8107 1.12924 -0.48762 H -1.52455 1.14922 0.28068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.5367 estimate D2E/DX2 ! ! R7 R(6,9) 0.8632 estimate D2E/DX2 ! ! R8 R(6,10) 1.3048 estimate D2E/DX2 ! ! R9 R(7,8) 1.4226 estimate D2E/DX2 ! ! R10 R(7,11) 1.3472 estimate D2E/DX2 ! ! R11 R(7,12) 1.0973 estimate D2E/DX2 ! ! R12 R(8,13) 1.722 estimate D2E/DX2 ! ! R13 R(8,16) 1.3187 estimate D2E/DX2 ! ! R14 R(13,14) 1.6429 estimate D2E/DX2 ! ! R15 R(13,15) 1.8572 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 101.0394 estimate D2E/DX2 ! ! A8 A(4,6,9) 52.9839 estimate D2E/DX2 ! ! A9 A(4,6,10) 72.8894 estimate D2E/DX2 ! ! A10 A(7,6,9) 138.9704 estimate D2E/DX2 ! ! A11 A(7,6,10) 106.6485 estimate D2E/DX2 ! ! A12 A(9,6,10) 95.6444 estimate D2E/DX2 ! ! A13 A(6,7,8) 89.7216 estimate D2E/DX2 ! ! A14 A(6,7,11) 75.5683 estimate D2E/DX2 ! ! A15 A(6,7,12) 115.0169 estimate D2E/DX2 ! ! A16 A(8,7,11) 123.2587 estimate D2E/DX2 ! ! A17 A(8,7,12) 90.8779 estimate D2E/DX2 ! ! A18 A(11,7,12) 51.3635 estimate D2E/DX2 ! ! A19 A(7,8,13) 129.19 estimate D2E/DX2 ! ! A20 A(7,8,16) 71.003 estimate D2E/DX2 ! ! A21 A(13,8,16) 95.5 estimate D2E/DX2 ! ! A22 A(8,13,14) 61.56 estimate D2E/DX2 ! ! A23 A(8,13,15) 145.1339 estimate D2E/DX2 ! ! A24 A(14,13,15) 136.88 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -135.6728 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 79.6916 estimate D2E/DX2 ! ! D7 D(1,4,6,10) -31.4697 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 44.3272 estimate D2E/DX2 ! ! D9 D(5,4,6,9) -100.3084 estimate D2E/DX2 ! ! D10 D(5,4,6,10) 148.5303 estimate D2E/DX2 ! ! D11 D(4,6,7,8) 150.4757 estimate D2E/DX2 ! ! D12 D(4,6,7,11) -84.945 estimate D2E/DX2 ! ! D13 D(4,6,7,12) -118.6854 estimate D2E/DX2 ! ! D14 D(9,6,7,8) -164.7763 estimate D2E/DX2 ! ! D15 D(9,6,7,11) -40.197 estimate D2E/DX2 ! ! D16 D(9,6,7,12) -73.9374 estimate D2E/DX2 ! ! D17 D(10,6,7,8) 75.2221 estimate D2E/DX2 ! ! D18 D(10,6,7,11) -160.1986 estimate D2E/DX2 ! ! D19 D(10,6,7,12) 166.061 estimate D2E/DX2 ! ! D20 D(6,7,8,13) 92.3603 estimate D2E/DX2 ! ! D21 D(6,7,8,16) 10.981 estimate D2E/DX2 ! ! D22 D(11,7,8,13) 19.892 estimate D2E/DX2 ! ! D23 D(11,7,8,16) -61.4872 estimate D2E/DX2 ! ! D24 D(12,7,8,13) -22.6553 estimate D2E/DX2 ! ! D25 D(12,7,8,16) -104.0346 estimate D2E/DX2 ! ! D26 D(7,8,13,14) 36.6337 estimate D2E/DX2 ! ! D27 D(7,8,13,15) -95.8007 estimate D2E/DX2 ! ! D28 D(16,8,13,14) 106.5475 estimate D2E/DX2 ! ! D29 D(16,8,13,15) -25.887 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 -4.824347 0.313135 0.000000 2 1 0 -4.354154 -0.648019 0.000000 3 1 0 -5.891828 0.386514 0.000000 4 6 0 -4.067856 1.437542 0.000000 5 1 0 -4.538049 2.398696 0.000000 6 6 0 -2.531482 1.331932 0.000000 7 6 0 -2.163941 2.388135 1.053876 8 6 0 -0.998703 1.642187 1.385013 9 1 0 -3.058397 1.244525 -0.678112 10 1 0 -2.987409 0.297149 0.651008 11 1 0 -2.293460 3.086794 -0.090732 12 1 0 -1.548282 3.217828 0.684240 13 6 0 0.598823 1.784133 0.758047 14 1 0 -0.284349 3.153676 0.966756 15 1 0 1.810699 1.129241 -0.487623 16 1 0 -1.524552 1.149224 0.280682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 C 3.534691 3.889206 4.360537 2.374695 2.597529 8 C 4.280209 4.292128 5.238096 3.373403 3.875247 9 H 2.108531 2.391766 3.037162 1.231300 1.995325 10 H 1.948951 1.784698 2.977826 1.700492 2.691616 11 H 3.755902 4.266559 4.499778 2.424201 2.349445 12 H 4.431481 4.825544 5.229810 3.160041 3.174566 13 C 5.670030 5.569738 6.682553 4.740533 5.228745 14 H 5.441955 5.652505 6.327371 4.265520 4.427028 15 H 6.702808 6.434426 7.753602 5.906796 6.492758 16 H 3.415622 3.363854 4.442253 2.574938 3.274314 6 7 8 9 10 6 C 0.000000 7 C 1.536654 0.000000 8 C 2.089002 1.422628 0.000000 9 H 0.863200 2.260017 2.942271 0.000000 10 H 1.304782 2.283117 2.510546 1.633744 0.000000 11 H 1.773254 1.347229 2.437439 2.079447 2.968815 12 H 2.234160 1.097296 1.809907 2.833791 3.256156 13 C 3.252373 2.843448 1.722011 3.965978 3.883766 14 H 3.050078 2.031381 1.723322 3.747771 3.945374 15 H 4.374174 4.445087 3.415058 4.874184 5.001070 16 H 1.061166 1.594223 1.318740 1.811366 1.732952 11 12 13 14 15 11 H 0.000000 12 H 1.083070 0.000000 13 C 3.283694 2.582825 0.000000 14 H 2.271405 1.296710 1.642924 0.000000 15 H 4.564390 4.125314 1.857208 3.256192 0.000000 16 H 2.117391 2.107734 2.267092 2.454919 3.422659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717353 -0.505842 -0.162469 2 1 0 2.505009 -1.527824 -0.397764 3 1 0 3.717404 -0.134433 -0.245248 4 6 0 1.719687 0.318136 0.240385 5 1 0 1.932030 1.340117 0.475680 6 6 0 0.280360 -0.216415 0.359524 7 6 0 -0.512411 0.923941 -0.298052 8 6 0 -1.497932 -0.012373 -0.717497 9 1 0 0.921984 -0.320288 0.927542 10 1 0 0.856434 -0.877009 -0.607022 11 1 0 -0.361953 1.314516 0.982511 12 1 0 -1.239255 1.421336 0.356436 13 6 0 -2.947632 -0.495442 0.076440 14 1 0 -2.477939 1.074638 0.192357 15 1 0 -3.726484 -1.763035 1.188115 16 1 0 -0.683776 -0.600053 0.137405 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1247419 1.5732640 1.4904844 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 217.1476771717 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= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -230.425813194 A.U. after 26 cycles NFock= 26 Conv=0.58D-08 -V/T= 1.9960 ********************************************************************** 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 -- -11.32292 -11.27580 -11.25221 -11.24752 -11.23737 Alpha occ. eigenvalues -- -11.18578 -1.29991 -1.18498 -1.03045 -0.88827 Alpha occ. eigenvalues -- -0.85494 -0.81235 -0.73501 -0.69032 -0.66797 Alpha occ. eigenvalues -- -0.61935 -0.55301 -0.46935 -0.42560 -0.40908 Alpha occ. eigenvalues -- -0.36221 -0.27238 -0.23833 Alpha virt. eigenvalues -- 0.02455 0.02865 0.09463 0.13036 0.17304 Alpha virt. eigenvalues -- 0.17599 0.21391 0.24951 0.28315 0.31724 Alpha virt. eigenvalues -- 0.34362 0.37578 0.40047 0.45566 0.47790 Alpha virt. eigenvalues -- 0.50751 0.57770 0.81858 0.88170 0.91102 Alpha virt. eigenvalues -- 0.92627 0.95403 0.99359 0.99700 1.00675 Alpha virt. eigenvalues -- 1.01705 1.04390 1.06326 1.07160 1.09690 Alpha virt. eigenvalues -- 1.10905 1.15037 1.18537 1.21255 1.24736 Alpha virt. eigenvalues -- 1.26154 1.28198 1.30002 1.34058 1.38437 Alpha virt. eigenvalues -- 1.40444 1.43682 1.46283 1.49867 1.69645 Alpha virt. eigenvalues -- 1.70299 1.73984 1.98955 2.09408 2.24281 Alpha virt. eigenvalues -- 2.56939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370524 0.399699 0.382386 0.453080 -0.032727 -0.142705 2 H 0.399699 0.412917 -0.009552 -0.062527 0.001112 -0.000483 3 H 0.382386 -0.009552 0.390730 -0.041583 0.000304 0.003068 4 C 0.453080 -0.062527 -0.041583 5.694683 0.383449 0.068446 5 H -0.032727 0.001112 0.000304 0.383449 0.344740 -0.025874 6 C -0.142705 -0.000483 0.003068 0.068446 -0.025874 6.920609 7 C 0.006174 0.000064 -0.000131 -0.028626 -0.012075 -0.080253 8 C -0.000344 -0.000066 -0.000001 0.015634 -0.000046 -0.272965 9 H 0.030385 0.002305 -0.000523 -0.200740 -0.008001 0.313215 10 H -0.053538 0.000990 0.001789 -0.012106 0.005859 0.314382 11 H 0.000029 -0.000049 0.000003 -0.019227 0.000284 0.026609 12 H -0.000173 -0.000005 0.000001 0.000314 0.000665 -0.099068 13 C -0.000001 0.000000 0.000000 0.000171 -0.000008 -0.005604 14 H 0.000007 0.000000 0.000000 -0.000334 -0.000039 0.034026 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000668 16 H 0.000027 -0.000089 -0.000004 -0.000875 -0.000180 -0.007352 7 8 9 10 11 12 1 C 0.006174 -0.000344 0.030385 -0.053538 0.000029 -0.000173 2 H 0.000064 -0.000066 0.002305 0.000990 -0.000049 -0.000005 3 H -0.000131 -0.000001 -0.000523 0.001789 0.000003 0.000001 4 C -0.028626 0.015634 -0.200740 -0.012106 -0.019227 0.000314 5 H -0.012075 -0.000046 -0.008001 0.005859 0.000284 0.000665 6 C -0.080253 -0.272965 0.313215 0.314382 0.026609 -0.099068 7 C 7.082262 -0.003653 -0.006781 -0.056448 -0.080465 0.129810 8 C -0.003653 6.273681 -0.008616 0.001620 -0.075503 -0.021160 9 H -0.006781 -0.008616 0.544107 -0.054192 -0.019212 -0.004409 10 H -0.056448 0.001620 -0.054192 0.505609 0.010270 0.002195 11 H -0.080465 -0.075503 -0.019212 0.010270 0.827366 0.118740 12 H 0.129810 -0.021160 -0.004409 0.002195 0.118740 0.467164 13 C -0.086726 0.199648 -0.000357 -0.001197 -0.008171 0.005860 14 H -0.208910 -0.001207 0.000517 0.000107 0.009965 0.057260 15 H -0.000418 -0.005282 -0.000005 0.000004 0.000155 0.000341 16 H -0.220045 0.144234 0.002991 -0.020310 0.006843 0.032575 13 14 15 16 1 C -0.000001 0.000007 0.000000 0.000027 2 H 0.000000 0.000000 0.000000 -0.000089 3 H 0.000000 0.000000 0.000000 -0.000004 4 C 0.000171 -0.000334 0.000001 -0.000875 5 H -0.000008 -0.000039 0.000000 -0.000180 6 C -0.005604 0.034026 -0.000668 -0.007352 7 C -0.086726 -0.208910 -0.000418 -0.220045 8 C 0.199648 -0.001207 -0.005282 0.144234 9 H -0.000357 0.000517 -0.000005 0.002991 10 H -0.001197 0.000107 0.000004 -0.020310 11 H -0.008171 0.009965 0.000155 0.006843 12 H 0.005860 0.057260 0.000341 0.032575 13 C 5.710017 0.113832 0.153482 0.031852 14 H 0.113832 1.160208 0.004786 -0.010240 15 H 0.153482 0.004786 0.845248 0.004066 16 H 0.031852 -0.010240 0.004066 0.522579 Mulliken charges: 1 1 C -0.412820 2 H 0.255685 3 H 0.273515 4 C -0.249761 5 H 0.342538 6 C -1.045382 7 C -0.433779 8 C -0.245973 9 H 0.409316 10 H 0.354966 11 H 0.202364 12 H 0.309889 13 C -0.112797 14 H -0.159978 15 H -0.001709 16 H 0.513928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116379 4 C 0.092777 6 C 0.232827 7 C 0.078474 8 C -0.245973 13 C -0.274484 Electronic spatial extent (au): = 849.7532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2735 Y= -0.5907 Z= 3.8052 Tot= 9.1257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6784 YY= -42.9073 ZZ= -48.2507 XY= -2.4375 XZ= -4.4682 YZ= 4.1105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0663 YY= 3.7048 ZZ= -1.6385 XY= -2.4375 XZ= -4.4682 YZ= 4.1105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.9384 YYY= -4.4139 ZZZ= 6.7541 XYY= 15.8359 XXY= 3.2795 XXZ= 6.9804 XZZ= 13.8379 YZZ= -0.3238 YYZ= 5.1794 XYZ= 5.5556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1125.6263 YYYY= -168.2396 ZZZZ= -112.2880 XXXY= -12.2826 XXXZ= -36.8555 YYYX= -6.3843 YYYZ= 13.0636 ZZZX= -3.5822 ZZZY= 5.2316 XXYY= -196.2578 XXZZ= -213.2542 YYZZ= -46.8826 XXYZ= -2.3031 YYXZ= -3.2421 ZZXY= -3.7333 N-N= 2.171476771717D+02 E-N=-9.684309736305D+02 KE= 2.313542190298D+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 0.007975956 0.046705270 -0.005472373 2 1 -0.007056947 -0.006028076 0.000786307 3 1 -0.000326891 -0.001488555 -0.003680670 4 6 -0.165076376 -0.047699376 0.047856147 5 1 0.016148360 0.004482919 -0.001089106 6 6 0.012790058 -0.052861692 0.288187031 7 6 -0.112457151 0.038635463 0.047272536 8 6 0.124968200 -0.015666769 0.053542108 9 1 -0.077698704 -0.021211523 -0.336885888 10 1 0.076397539 0.049620418 -0.011549639 11 1 0.037686591 0.006689155 0.006070425 12 1 -0.008401734 0.053520463 -0.037869923 13 6 -0.019682341 -0.007196217 0.027122502 14 1 0.083374881 -0.010059888 -0.017622008 15 1 -0.058383622 0.035704898 0.024090575 16 1 0.089742180 -0.073146490 -0.080758024 ------------------------------------------------------------------- Cartesian Forces: Max 0.336885888 RMS 0.082107430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.314227089 RMS 0.070754352 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00281 0.01215 0.01789 Eigenvalues --- 0.02539 0.02649 0.02681 0.02681 0.03249 Eigenvalues --- 0.04544 0.04917 0.05508 0.06973 0.08313 Eigenvalues --- 0.08521 0.09231 0.10114 0.10173 0.12616 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16421 0.16990 0.17692 0.18362 0.20970 Eigenvalues --- 0.21842 0.22000 0.24104 0.28519 0.28817 Eigenvalues --- 0.33983 0.37230 0.37230 0.37230 0.42067 Eigenvalues --- 0.53930 0.82836 RFO step: Lambda=-4.50293583D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.14533522 RMS(Int)= 0.00596775 Iteration 2 RMS(Cart)= 0.00908073 RMS(Int)= 0.00084293 Iteration 3 RMS(Cart)= 0.00007808 RMS(Int)= 0.00084121 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00084121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00231 0.00000 0.00117 0.00117 2.02317 R2 2.02201 0.00022 0.00000 0.00011 0.00011 2.02212 R3 2.56096 -0.03285 0.00000 -0.01377 -0.01377 2.54719 R4 2.02201 -0.00307 0.00000 -0.00155 -0.00155 2.02046 R5 2.91018 0.14771 0.00000 0.08330 0.08330 2.99347 R6 2.90386 0.06729 0.00000 0.03779 0.03779 2.94165 R7 1.63121 0.31423 0.00000 0.10192 0.10192 1.73314 R8 2.46568 -0.07181 0.00000 -0.04698 -0.04698 2.41870 R9 2.68838 0.21859 0.00000 0.10409 0.10409 2.79247 R10 2.54589 -0.00531 0.00000 -0.00359 -0.00359 2.54231 R11 2.07359 0.04851 0.00000 0.02546 0.02546 2.09905 R12 3.25413 -0.00578 0.00000 -0.00387 -0.00387 3.25026 R13 2.49206 0.05919 0.00000 0.03914 0.03914 2.53120 R14 3.10468 -0.05544 0.00000 -0.04311 -0.04311 3.06157 R15 3.50962 -0.06685 0.00000 -0.05486 -0.05486 3.45476 A1 2.09440 -0.00707 0.00000 -0.00481 -0.00481 2.08959 A2 2.09440 0.01110 0.00000 0.00754 0.00754 2.10194 A3 2.09440 -0.00403 0.00000 -0.00274 -0.00274 2.09166 A4 2.09440 -0.01219 0.00000 -0.00653 -0.00653 2.08786 A5 2.09440 0.05770 0.00000 0.03570 0.03570 2.13009 A6 2.09440 -0.04551 0.00000 -0.02917 -0.02917 2.06522 A7 1.76347 -0.03625 0.00000 -0.02047 -0.02071 1.74276 A8 0.92474 0.06580 0.00000 0.04764 0.04768 0.97242 A9 1.27216 0.02739 0.00000 0.02050 0.02059 1.29275 A10 2.42549 0.02367 0.00000 0.02034 0.02036 2.44586 A11 1.86137 -0.02285 0.00000 -0.01395 -0.01402 1.84734 A12 1.66931 0.03827 0.00000 0.02819 0.02751 1.69681 A13 1.56594 0.15787 0.00000 0.10213 0.10192 1.66786 A14 1.31892 -0.01779 0.00000 -0.00538 -0.00470 1.31422 A15 2.00742 0.03091 0.00000 0.02432 0.02359 2.03101 A16 2.15127 0.01934 0.00000 0.00868 0.00703 2.15830 A17 1.58612 -0.03117 0.00000 -0.01569 -0.01694 1.56918 A18 0.89646 -0.00496 0.00000 -0.01106 -0.01020 0.88626 A19 2.25479 0.11781 0.00000 0.07252 0.07345 2.32824 A20 1.23924 0.13957 0.00000 0.10084 0.10151 1.34074 A21 1.66679 -0.08260 0.00000 -0.06201 -0.06488 1.60191 A22 1.07442 0.14000 0.00000 0.09664 0.09701 1.17143 A23 2.53306 -0.05537 0.00000 -0.03703 -0.03685 2.49621 A24 2.38901 -0.07575 0.00000 -0.04957 -0.04911 2.33989 D1 3.14159 -0.00200 0.00000 -0.00181 -0.00183 3.13976 D2 0.00000 0.00338 0.00000 0.00301 0.00303 0.00303 D3 0.00000 0.00053 0.00000 0.00039 0.00037 0.00037 D4 3.14159 0.00591 0.00000 0.00521 0.00523 -3.13636 D5 -2.36794 0.00635 0.00000 0.00279 0.00283 -2.36511 D6 1.39088 -0.01745 0.00000 -0.01313 -0.01291 1.37798 D7 -0.54925 -0.00462 0.00000 -0.00390 -0.00412 -0.55337 D8 0.77366 0.01174 0.00000 0.00762 0.00763 0.78129 D9 -1.75071 -0.01206 0.00000 -0.00830 -0.00810 -1.75881 D10 2.59234 0.00076 0.00000 0.00093 0.00068 2.59302 D11 2.62630 -0.01275 0.00000 -0.00975 -0.01061 2.61569 D12 -1.48257 -0.03908 0.00000 -0.03193 -0.03151 -1.51408 D13 -2.07145 0.02658 0.00000 0.02064 0.02122 -2.05023 D14 -2.87589 0.03015 0.00000 0.02679 0.02594 -2.84995 D15 -0.70157 0.00383 0.00000 0.00461 0.00503 -0.69654 D16 -1.29045 0.06949 0.00000 0.05717 0.05776 -1.23269 D17 1.31287 -0.02938 0.00000 -0.02430 -0.02531 1.28756 D18 -2.79599 -0.05571 0.00000 -0.04648 -0.04622 -2.84221 D19 2.89831 0.00995 0.00000 0.00609 0.00651 2.90483 D20 1.61199 0.03690 0.00000 0.03281 0.03433 1.64632 D21 0.19165 0.08358 0.00000 0.06380 0.06230 0.25396 D22 0.34718 -0.04621 0.00000 -0.02922 -0.02775 0.31943 D23 -1.07315 0.00047 0.00000 0.00177 0.00022 -1.07293 D24 -0.39541 0.00374 0.00000 0.00701 0.00855 -0.38686 D25 -1.81575 0.05041 0.00000 0.03801 0.03652 -1.77922 D26 0.63938 -0.00754 0.00000 0.00089 0.00263 0.64200 D27 -1.67204 -0.03889 0.00000 -0.02645 -0.02446 -1.69649 D28 1.85960 0.08276 0.00000 0.06665 0.06466 1.92426 D29 -0.45181 0.05141 0.00000 0.03931 0.03758 -0.41424 Item Value Threshold Converged? Maximum Force 0.314227 0.000450 NO RMS Force 0.070754 0.000300 NO Maximum Displacement 0.525333 0.001800 NO RMS Displacement 0.148630 0.001200 NO Predicted change in Energy=-1.732101D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957361 0.316244 0.034494 2 1 0 -4.530105 -0.662894 -0.035950 3 1 0 -6.018968 0.427764 0.109209 4 6 0 -4.167077 1.408156 0.027084 5 1 0 -4.607594 2.379901 0.096405 6 6 0 -2.590652 1.303971 -0.088392 7 6 0 -2.175008 2.329875 1.006109 8 6 0 -0.909594 1.654810 1.361982 9 1 0 -3.166895 1.225893 -0.797607 10 1 0 -2.966909 0.254838 0.540849 11 1 0 -2.339622 3.066586 -0.107479 12 1 0 -1.602495 3.216356 0.659420 13 6 0 0.720678 1.854933 0.851649 14 1 0 -0.081588 3.258117 0.962144 15 1 0 1.982461 1.198771 -0.297085 16 1 0 -1.246558 1.079369 0.200323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070617 0.000000 3 H 1.070060 1.851302 0.000000 4 C 1.347915 2.103571 2.097001 0.000000 5 H 2.094003 3.046657 2.408937 1.069181 0.000000 6 C 2.567493 2.762750 3.544028 1.584079 2.293432 7 C 3.569347 3.948295 4.381607 2.403413 2.597602 8 C 4.465243 4.520405 5.401923 3.529020 3.975254 9 H 2.173849 2.450710 3.097360 1.309083 2.051001 10 H 2.054766 1.902238 3.087276 1.741982 2.721262 11 H 3.799618 4.325778 4.532981 2.471455 2.378403 12 H 4.478427 4.909482 5.252067 3.201018 3.169742 13 C 5.939313 5.890501 6.928986 4.976913 5.407076 14 H 5.769602 6.013303 6.632561 4.581257 4.691002 15 H 7.003565 6.778458 8.048750 6.161635 6.706618 16 H 3.792086 3.724646 4.817550 2.944069 3.605377 6 7 8 9 10 6 C 0.000000 7 C 1.556654 0.000000 8 C 2.247805 1.477711 0.000000 9 H 0.917136 2.335810 3.153284 0.000000 10 H 1.279919 2.269219 2.620444 1.665655 0.000000 11 H 1.780503 1.345332 2.489459 2.132794 2.952922 12 H 2.278792 1.110771 1.847195 2.920996 3.262863 13 C 3.485992 2.938439 1.719964 4.269539 4.031774 14 H 3.349285 2.290409 1.848258 4.092160 4.185959 15 H 4.579081 4.501362 3.365183 5.173696 5.107779 16 H 1.392979 1.753590 1.339451 2.169108 1.937890 11 12 13 14 15 11 H 0.000000 12 H 1.074207 0.000000 13 C 3.428333 2.699548 0.000000 14 H 2.505892 1.551304 1.620112 0.000000 15 H 4.712227 4.223442 1.828178 3.175982 0.000000 16 H 2.288791 2.214537 2.212632 2.585433 3.269286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824884 -0.477743 -0.186768 2 1 0 2.664639 -1.526222 -0.332490 3 1 0 3.799556 -0.063613 -0.340193 4 6 0 1.807958 0.322360 0.190821 5 1 0 1.982846 1.367339 0.334282 6 6 0 0.346598 -0.236257 0.439173 7 6 0 -0.484406 0.855220 -0.296546 8 6 0 -1.591432 -0.044016 -0.683195 9 1 0 1.036926 -0.310786 1.038365 10 1 0 0.851592 -0.969821 -0.480098 11 1 0 -0.314744 1.336536 0.948231 12 1 0 -1.185899 1.446689 0.329460 13 6 0 -3.110230 -0.422699 0.029635 14 1 0 -2.700708 1.134456 0.209423 15 1 0 -3.961738 -1.644118 1.090439 16 1 0 -0.932701 -0.751660 0.243866 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7663227 1.4342443 1.3720524 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 210.6590747584 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= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013144 -0.001069 0.002993 Ang= 1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722428. 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) = -230.564665794 A.U. after 25 cycles NFock= 25 Conv=0.63D-08 -V/T= 1.9999 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 0.014552403 0.039824690 -0.003608762 2 1 -0.005019964 -0.004954783 0.001831268 3 1 -0.001058953 -0.002364142 -0.003176178 4 6 -0.124225092 -0.027322378 0.045375041 5 1 0.008481634 0.003616964 -0.001406343 6 6 0.004278773 -0.072063422 0.224861729 7 6 -0.064448904 0.039136833 0.026692766 8 6 0.054779218 -0.069088635 0.007409908 9 1 -0.034951975 -0.003173337 -0.239410096 10 1 0.077592193 0.049329481 -0.024645321 11 1 0.032539932 0.007288105 0.009404233 12 1 -0.013041231 0.045692652 -0.030007969 13 6 -0.042306489 0.012638713 -0.017542201 14 1 0.071243029 -0.028531569 -0.026290141 15 1 -0.051063149 0.040612705 0.037088193 16 1 0.072648575 -0.030641877 -0.006576127 ------------------------------------------------------------------- Cartesian Forces: Max 0.239410096 RMS 0.061729494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.207364938 RMS 0.045735941 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= -1.39D-01 DEPred=-1.73D-01 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0063D+00 Trust test= 8.02D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.27324807 RMS(Int)= 0.02176788 Iteration 2 RMS(Cart)= 0.03986181 RMS(Int)= 0.00487812 Iteration 3 RMS(Cart)= 0.00134599 RMS(Int)= 0.00481123 Iteration 4 RMS(Cart)= 0.00001998 RMS(Int)= 0.00481123 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00481123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02317 0.00241 0.00233 0.00000 0.00233 2.02551 R2 2.02212 0.00058 0.00023 0.00000 0.00023 2.02235 R3 2.54719 -0.03133 -0.02753 0.00000 -0.02753 2.51966 R4 2.02046 -0.00030 -0.00309 0.00000 -0.00309 2.01736 R5 2.99347 0.11017 0.16659 0.00000 0.16659 3.16007 R6 2.94165 0.02751 0.07559 0.00000 0.07559 3.01724 R7 1.73314 0.20736 0.20385 0.00000 0.20385 1.93698 R8 2.41870 -0.07536 -0.09397 0.00000 -0.09397 2.32473 R9 2.79247 0.12302 0.20819 0.00000 0.20819 3.00066 R10 2.54231 -0.00777 -0.00717 0.00000 -0.00717 2.53514 R11 2.09905 0.03911 0.05093 0.00000 0.05093 2.14998 R12 3.25026 -0.01610 -0.00774 0.00000 -0.00774 3.24252 R13 2.53120 0.00059 0.07828 0.00000 0.07828 2.60947 R14 3.06157 -0.06178 -0.08622 0.00000 -0.08622 2.97535 R15 3.45476 -0.07312 -0.10972 0.00000 -0.10972 3.34504 A1 2.08959 -0.00623 -0.00962 0.00000 -0.00962 2.07997 A2 2.10194 0.00726 0.01509 0.00000 0.01508 2.11702 A3 2.09166 -0.00103 -0.00547 0.00000 -0.00548 2.08618 A4 2.08786 -0.00650 -0.01307 0.00000 -0.01309 2.07477 A5 2.13009 0.03173 0.07140 0.00000 0.07138 2.20147 A6 2.06522 -0.02524 -0.05835 0.00000 -0.05836 2.00686 A7 1.74276 -0.03370 -0.04141 0.00000 -0.04282 1.69995 A8 0.97242 0.05786 0.09535 0.00000 0.09541 1.06783 A9 1.29275 0.03077 0.04118 0.00000 0.04158 1.33433 A10 2.44586 0.01898 0.04073 0.00000 0.04070 2.48656 A11 1.84734 -0.01437 -0.02805 0.00000 -0.02851 1.81884 A12 1.69681 0.03200 0.05501 0.00000 0.05077 1.74759 A13 1.66786 0.02974 0.20384 0.00000 0.20186 1.86971 A14 1.31422 0.00454 -0.00939 0.00000 -0.00629 1.30793 A15 2.03101 0.00440 0.04717 0.00000 0.04163 2.07264 A16 2.15830 -0.00537 0.01406 0.00000 0.00415 2.16245 A17 1.56918 0.00613 -0.03388 0.00000 -0.04122 1.52796 A18 0.88626 -0.02059 -0.02041 0.00000 -0.01570 0.87056 A19 2.32824 0.01365 0.14690 0.00000 0.14714 2.47538 A20 1.34074 0.09613 0.20302 0.00000 0.20496 1.54570 A21 1.60191 -0.07559 -0.12976 0.00000 -0.14441 1.45750 A22 1.17143 0.10220 0.19402 0.00000 0.19590 1.36733 A23 2.49621 -0.00621 -0.07370 0.00000 -0.07251 2.42371 A24 2.33989 -0.07173 -0.09823 0.00000 -0.09593 2.24397 D1 3.13976 -0.00047 -0.00367 0.00000 -0.00376 3.13600 D2 0.00303 0.00344 0.00606 0.00000 0.00615 0.00918 D3 0.00037 0.00079 0.00074 0.00000 0.00065 0.00102 D4 -3.13636 0.00471 0.01047 0.00000 0.01056 -3.12580 D5 -2.36511 0.00417 0.00566 0.00000 0.00594 -2.35917 D6 1.37798 -0.01461 -0.02581 0.00000 -0.02439 1.35358 D7 -0.55337 0.00096 -0.00824 0.00000 -0.00975 -0.56312 D8 0.78129 0.00799 0.01526 0.00000 0.01541 0.79670 D9 -1.75881 -0.01079 -0.01621 0.00000 -0.01492 -1.77373 D10 2.59302 0.00477 0.00136 0.00000 -0.00027 2.59275 D11 2.61569 -0.00862 -0.02121 0.00000 -0.02625 2.58944 D12 -1.51408 -0.02188 -0.06303 0.00000 -0.06031 -1.57439 D13 -2.05023 0.01368 0.04244 0.00000 0.04553 -2.00470 D14 -2.84995 0.02852 0.05188 0.00000 0.04694 -2.80301 D15 -0.69654 0.01526 0.01007 0.00000 0.01288 -0.68366 D16 -1.23269 0.05083 0.11553 0.00000 0.11871 -1.11397 D17 1.28756 -0.03082 -0.05062 0.00000 -0.05652 1.23104 D18 -2.84221 -0.04408 -0.09243 0.00000 -0.09058 -2.93279 D19 2.90483 -0.00851 0.01303 0.00000 0.01525 2.92008 D20 1.64632 0.00550 0.06866 0.00000 0.07680 1.72313 D21 0.25396 0.02317 0.12460 0.00000 0.11498 0.36894 D22 0.31943 -0.02000 -0.05550 0.00000 -0.04628 0.27316 D23 -1.07293 -0.00233 0.00044 0.00000 -0.00810 -1.08103 D24 -0.38686 -0.00098 0.01711 0.00000 0.02639 -0.36047 D25 -1.77922 0.01669 0.07305 0.00000 0.06456 -1.71466 D26 0.64200 -0.01875 0.00525 0.00000 0.01571 0.65771 D27 -1.69649 -0.03217 -0.04891 0.00000 -0.03716 -1.73365 D28 1.92426 0.03843 0.12931 0.00000 0.11756 2.04182 D29 -0.41424 0.02501 0.07515 0.00000 0.06469 -0.34955 Item Value Threshold Converged? Maximum Force 0.207365 0.000450 NO RMS Force 0.045736 0.000300 NO Maximum Displacement 1.105420 0.001800 NO RMS Displacement 0.293858 0.001200 NO Predicted change in Energy=-7.319170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.205287 0.320782 0.129242 2 1 0 -4.886512 -0.684803 -0.060624 3 1 0 -6.233442 0.507255 0.360345 4 6 0 -4.348328 1.340853 0.075524 5 1 0 -4.708652 2.327463 0.266353 6 6 0 -2.719362 1.242093 -0.289294 7 6 0 -2.190135 2.202538 0.871207 8 6 0 -0.750774 1.679627 1.290926 9 1 0 -3.400838 1.189229 -1.053125 10 1 0 -2.951780 0.177712 0.282066 11 1 0 -2.416667 3.011576 -0.174673 12 1 0 -1.695448 3.186162 0.584540 13 6 0 0.919795 1.979533 1.039004 14 1 0 0.334801 3.441051 1.066550 15 1 0 2.256939 1.344119 0.068636 16 1 0 -0.661595 1.047502 0.066477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071852 0.000000 3 H 1.070179 1.847279 0.000000 4 C 1.333346 2.100348 2.080785 0.000000 5 H 2.071767 3.035176 2.376337 1.067543 0.000000 6 C 2.683992 2.908909 3.648394 1.672236 2.333248 7 C 3.630794 4.059001 4.413989 2.456300 2.593142 8 C 4.799860 4.951922 5.683316 3.812395 4.139352 9 H 2.325560 2.589263 3.238307 1.481410 2.178755 10 H 2.263210 2.145822 3.299096 1.829181 2.776378 11 H 3.887048 4.447062 4.596264 2.566170 2.432223 12 H 4.553754 5.058013 5.274485 3.271396 3.149286 13 C 6.410597 6.482365 7.334643 5.393451 5.691877 14 H 6.427069 6.749467 7.228258 5.227300 5.226549 15 H 7.532311 7.427120 8.536510 6.605271 7.037437 16 H 4.601870 4.568037 5.605686 3.698396 4.249344 6 7 8 9 10 6 C 0.000000 7 C 1.596653 0.000000 8 C 2.562005 1.587878 0.000000 9 H 1.025008 2.489107 3.571821 0.000000 10 H 1.230194 2.242122 2.849205 1.734231 0.000000 11 H 1.798842 1.341538 2.587907 2.249715 2.919887 12 H 2.364612 1.137721 1.913384 3.094842 3.274238 13 C 3.943559 3.122427 1.715870 4.865126 4.336889 14 H 4.000206 2.819109 2.081210 4.849611 4.697490 15 H 4.990200 4.599725 3.263878 5.769990 5.341986 16 H 2.097343 2.078011 1.380872 2.962609 2.459261 11 12 13 14 15 11 H 0.000000 12 H 1.061622 0.000000 13 C 3.697310 2.915817 0.000000 14 H 3.048878 2.102193 1.574488 0.000000 15 H 4.968118 4.390973 1.770118 3.014560 0.000000 16 H 2.644998 2.431277 2.077326 2.778854 2.933569 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 3.016963 -0.404570 -0.280558 2 1 0 2.981364 -1.475765 -0.292435 3 1 0 3.918697 0.090712 -0.575270 4 6 0 1.964051 0.319244 0.100600 5 1 0 2.043756 1.383806 0.102581 6 6 0 0.488603 -0.279521 0.611391 7 6 0 -0.438036 0.710440 -0.231589 8 6 0 -1.761817 -0.086334 -0.597807 9 1 0 1.280294 -0.295261 1.262252 10 1 0 0.868200 -1.111768 -0.211197 11 1 0 -0.239064 1.332353 0.940314 12 1 0 -1.096847 1.451502 0.326268 13 6 0 -3.390206 -0.297995 -0.100055 14 1 0 -3.180741 1.243310 0.143905 15 1 0 -4.358731 -1.442647 0.840716 16 1 0 -1.494276 -0.943828 0.450970 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7422506 1.2200141 1.1885859 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 200.3093987521 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= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008712 -0.002376 0.003129 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721518. 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) = -230.740097104 A.U. after 80 cycles NFock= 80 Conv=0.34D-08 -V/T= 2.0068 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 0.017868674 0.022548893 -0.003756377 2 1 -0.002856616 -0.003845004 0.001467438 3 1 -0.002557213 -0.003773116 -0.001006243 4 6 -0.053972692 -0.003327616 0.034446072 5 1 0.000593096 0.005551739 0.000329881 6 6 -0.085970387 -0.087845156 0.142705399 7 6 0.000859879 -0.013902211 0.018541781 8 6 0.131831758 -0.078660790 -0.187112577 9 1 0.030206762 0.017489135 -0.108938204 10 1 0.063879365 0.044587113 -0.037628964 11 1 0.041907945 0.009936226 0.033852274 12 1 -0.014601498 0.045560391 -0.032844450 13 6 -0.132035316 0.096699231 0.005609274 14 1 0.076623814 -0.063886249 -0.004085187 15 1 -0.080052822 0.025329003 0.053666506 16 1 0.008275249 -0.012461589 0.084753377 ------------------------------------------------------------------- Cartesian Forces: Max 0.187112577 RMS 0.061352839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129828686 RMS 0.036411770 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00281 0.01256 0.01816 Eigenvalues --- 0.01864 0.02360 0.02422 0.02681 0.02682 Eigenvalues --- 0.03122 0.04719 0.05558 0.06282 0.07147 Eigenvalues --- 0.08655 0.09346 0.10354 0.11179 0.11256 Eigenvalues --- 0.15123 0.15999 0.16000 0.16000 0.16200 Eigenvalues --- 0.16442 0.17227 0.17963 0.19022 0.21138 Eigenvalues --- 0.21772 0.23532 0.25645 0.28759 0.33086 Eigenvalues --- 0.33798 0.37228 0.37230 0.37235 0.53648 Eigenvalues --- 0.58582 0.94845 RFO step: Lambda=-2.35148779D-01 EMin= 2.31723160D-03 Quartic linear search produced a step of 0.54895. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.19007651 RMS(Int)= 0.02389171 Iteration 2 RMS(Cart)= 0.03506362 RMS(Int)= 0.00358674 Iteration 3 RMS(Cart)= 0.00114121 RMS(Int)= 0.00344343 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00344343 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02551 0.00250 0.00128 0.00308 0.00436 2.02987 R2 2.02235 0.00158 0.00012 0.00191 0.00204 2.02438 R3 2.51966 -0.01956 -0.01511 -0.02087 -0.03598 2.48368 R4 2.01736 0.00499 -0.00170 0.00589 0.00419 2.02156 R5 3.16007 0.04775 0.09145 0.06550 0.15695 3.31702 R6 3.01724 -0.00402 0.04149 -0.00592 0.03557 3.05281 R7 1.93698 0.06020 0.11190 0.07088 0.18279 2.11977 R8 2.32473 -0.06812 -0.05158 -0.11095 -0.16253 2.16220 R9 3.00066 0.00260 0.11428 0.01417 0.12845 3.12910 R10 2.53514 -0.02748 -0.00394 -0.04964 -0.05357 2.48157 R11 2.14998 0.04132 0.02796 0.05356 0.08152 2.23150 R12 3.24252 -0.12983 -0.00425 -0.23404 -0.23829 3.00423 R13 2.60947 -0.06891 0.04297 -0.12872 -0.08575 2.52372 R14 2.97535 -0.08784 -0.04733 -0.18441 -0.23174 2.74361 R15 3.34504 -0.09898 -0.06023 -0.22202 -0.28225 3.06279 A1 2.07997 -0.00567 -0.00528 -0.00948 -0.01476 2.06521 A2 2.11702 0.00272 0.00828 0.00347 0.01175 2.12877 A3 2.08618 0.00295 -0.00301 0.00602 0.00301 2.08919 A4 2.07477 0.00223 -0.00718 0.00370 -0.00350 2.07127 A5 2.20147 0.00063 0.03918 -0.00261 0.03657 2.23804 A6 2.00686 -0.00287 -0.03204 -0.00110 -0.03315 1.97371 A7 1.69995 -0.02754 -0.02351 -0.03725 -0.06309 1.63686 A8 1.06783 0.04502 0.05238 0.07808 0.13019 1.19802 A9 1.33433 0.02922 0.02283 0.05922 0.08346 1.41779 A10 2.48656 0.01064 0.02234 0.02101 0.04179 2.52835 A11 1.81884 -0.00224 -0.01565 0.00755 -0.00894 1.80989 A12 1.74759 0.02084 0.02787 0.03680 0.05482 1.80240 A13 1.86971 0.00061 0.11081 -0.00616 0.10578 1.97549 A14 1.30793 0.02014 -0.00346 0.03315 0.03278 1.34071 A15 2.07264 -0.00667 0.02285 -0.02047 -0.00230 2.07034 A16 2.16245 -0.01668 0.00228 -0.03215 -0.03752 2.12494 A17 1.52796 0.01274 -0.02263 0.02368 -0.00219 1.52577 A18 0.87056 -0.03577 -0.00862 -0.06670 -0.07401 0.79655 A19 2.47538 0.00303 0.08077 -0.00112 0.07765 2.55303 A20 1.54570 0.04193 0.11251 0.06865 0.17791 1.72361 A21 1.45750 -0.00996 -0.07927 0.01326 -0.07755 1.37995 A22 1.36733 0.10780 0.10754 0.18456 0.29541 1.66274 A23 2.42371 -0.05561 -0.03980 -0.09299 -0.13003 2.29368 A24 2.24397 -0.04007 -0.05266 -0.05742 -0.10617 2.13780 D1 3.13600 0.00044 -0.00206 0.00244 0.00032 3.13632 D2 0.00918 0.00185 0.00338 0.00317 0.00660 0.01579 D3 0.00102 0.00021 0.00035 0.00044 0.00075 0.00176 D4 -3.12580 0.00161 0.00580 0.00118 0.00703 -3.11877 D5 -2.35917 -0.00013 0.00326 -0.00329 0.00107 -2.35810 D6 1.35358 -0.00865 -0.01339 -0.01284 -0.02320 1.33038 D7 -0.56312 0.00583 -0.00535 0.01721 0.00784 -0.55528 D8 0.79670 0.00119 0.00846 -0.00262 0.00688 0.80357 D9 -1.77373 -0.00733 -0.00819 -0.01216 -0.01740 -1.79113 D10 2.59275 0.00715 -0.00015 0.01789 0.01364 2.60639 D11 2.58944 -0.00309 -0.01441 -0.00436 -0.02207 2.56737 D12 -1.57439 -0.01679 -0.03311 -0.03095 -0.06127 -1.63566 D13 -2.00470 0.01007 0.02499 0.01276 0.03860 -1.96610 D14 -2.80301 0.02826 0.02577 0.06421 0.08731 -2.71570 D15 -0.68366 0.01456 0.00707 0.03762 0.04811 -0.63555 D16 -1.11397 0.04141 0.06517 0.08133 0.14799 -0.96599 D17 1.23104 -0.02678 -0.03103 -0.05760 -0.09290 1.13814 D18 -2.93279 -0.04048 -0.04973 -0.08419 -0.13210 -3.06490 D19 2.92008 -0.01362 0.00837 -0.04048 -0.03223 2.88785 D20 1.72313 0.02172 0.04216 0.03956 0.08610 1.80922 D21 0.36894 -0.01580 0.06312 -0.07241 -0.01529 0.35365 D22 0.27316 0.00045 -0.02540 0.01020 -0.00802 0.26513 D23 -1.08103 -0.03707 -0.00445 -0.10177 -0.10941 -1.19044 D24 -0.36047 0.02448 0.01448 0.05409 0.07258 -0.28789 D25 -1.71466 -0.01304 0.03544 -0.05788 -0.02880 -1.74346 D26 0.65771 -0.00996 0.00862 -0.03818 -0.02510 0.63262 D27 -1.73365 -0.04432 -0.02040 -0.11898 -0.13285 -1.86650 D28 2.04182 0.04533 0.06454 0.09340 0.15140 2.19323 D29 -0.34955 0.01096 0.03551 0.01260 0.04365 -0.30589 Item Value Threshold Converged? Maximum Force 0.129829 0.000450 NO RMS Force 0.036412 0.000300 NO Maximum Displacement 0.692508 0.001800 NO RMS Displacement 0.200833 0.001200 NO Predicted change in Energy=-2.132756D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.307958 0.320096 0.229877 2 1 0 -5.065787 -0.692292 -0.035158 3 1 0 -6.296791 0.530081 0.584427 4 6 0 -4.433499 1.295488 0.123406 5 1 0 -4.732647 2.285291 0.397619 6 6 0 -2.778569 1.212230 -0.455661 7 6 0 -2.198824 2.121482 0.747219 8 6 0 -0.663065 1.700321 1.200992 9 1 0 -3.510887 1.172165 -1.304420 10 1 0 -2.854446 0.168159 0.006201 11 1 0 -2.422227 2.994944 -0.207570 12 1 0 -1.772288 3.192560 0.491710 13 6 0 0.882480 2.066902 1.135535 14 1 0 0.681245 3.503613 1.192597 15 1 0 2.111111 1.391596 0.322339 16 1 0 -0.295135 1.050058 0.094044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074160 0.000000 3 H 1.071256 1.842133 0.000000 4 C 1.314307 2.091937 2.066456 0.000000 5 H 2.054535 3.027256 2.358433 1.069763 0.000000 6 C 2.768334 3.005894 3.731621 1.755291 2.387041 7 C 3.630337 4.092544 4.399135 2.462760 2.563067 8 C 4.941975 5.161068 5.786923 3.942240 4.189164 9 H 2.511883 2.739515 3.426554 1.704438 2.372485 10 H 2.468367 2.373208 3.509283 1.943712 2.857113 11 H 3.958992 4.540247 4.659941 2.653849 2.491566 12 H 4.562956 5.120235 5.250573 3.288857 3.097695 13 C 6.495619 6.660748 7.362572 5.466180 5.667616 14 H 6.850705 7.220899 7.609517 5.672707 5.605937 15 H 7.496615 7.481862 8.455986 6.548339 6.902274 16 H 5.067512 5.080511 6.044064 4.145739 4.616218 6 7 8 9 10 6 C 0.000000 7 C 1.615476 0.000000 8 C 2.730950 1.655851 0.000000 9 H 1.121734 2.613797 3.829638 0.000000 10 H 1.144185 2.189617 2.928685 1.776702 0.000000 11 H 1.834828 1.313189 2.598989 2.389725 2.867617 12 H 2.414916 1.180858 1.990034 3.214158 3.248660 13 C 4.082358 3.106156 1.589773 5.104470 4.341111 14 H 4.465143 3.225437 2.249245 5.407839 5.003390 15 H 4.954435 4.391901 2.926327 5.856736 5.123817 16 H 2.548709 2.280047 1.335495 3.508799 2.708419 11 12 13 14 15 11 H 0.000000 12 H 0.974919 0.000000 13 C 3.685957 2.954558 0.000000 14 H 3.442492 2.570569 1.451857 0.000000 15 H 4.837632 4.284034 1.620759 2.694899 0.000000 16 H 2.897942 2.632572 1.872286 2.860083 2.441063 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 3.077978 -0.329461 -0.389546 2 1 0 3.136898 -1.401440 -0.354768 3 1 0 3.914365 0.213153 -0.781486 4 6 0 2.020988 0.323643 0.038975 5 1 0 2.020564 1.391996 -0.015947 6 6 0 0.553341 -0.329742 0.746184 7 6 0 -0.418500 0.613403 -0.134591 8 6 0 -1.857479 -0.110627 -0.517944 9 1 0 1.401123 -0.341564 1.480632 10 1 0 0.805940 -1.193483 0.039570 11 1 0 -0.263212 1.297272 0.975667 12 1 0 -1.046448 1.448734 0.415252 13 6 0 -3.413923 -0.205262 -0.208262 14 1 0 -3.581862 1.210777 0.064719 15 1 0 -4.291333 -1.345666 0.537721 16 1 0 -1.870465 -1.051510 0.429746 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7459355 1.1619560 1.1460778 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 197.3882983266 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= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.015236 -0.001795 -0.001433 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721173. 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) = -230.932368798 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0084 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 0.009308090 -0.001394396 -0.005071957 2 1 -0.002589682 -0.002148091 0.001325724 3 1 -0.002300063 -0.003546952 0.000607128 4 6 -0.000158628 0.012453381 0.012201669 5 1 0.003068939 0.005061589 0.000360092 6 6 -0.128386734 -0.073252778 0.089589316 7 6 0.030470792 -0.016871917 0.024114744 8 6 0.139294044 -0.055055819 -0.171967812 9 1 0.066956678 0.024218674 -0.032678093 10 1 0.041867062 0.023629844 -0.027725383 11 1 0.042503502 0.017055207 0.024882612 12 1 -0.021528750 0.031817287 -0.028051125 13 6 -0.114543067 0.093167974 -0.019591771 14 1 0.051179102 -0.084957631 0.004218567 15 1 -0.083164212 0.037238108 0.058795047 16 1 -0.031977072 -0.007414479 0.068991241 ------------------------------------------------------------------- Cartesian Forces: Max 0.171967812 RMS 0.055526782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133759768 RMS 0.032784547 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= -1.92D-01 DEPred=-2.13D-01 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 8.4853D-01 2.4358D+00 Trust test= 9.02D-01 RLast= 8.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.379 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.90250. Iteration 1 RMS(Cart)= 0.26612837 RMS(Int)= 0.09814655 Iteration 2 RMS(Cart)= 0.12382294 RMS(Int)= 0.03910521 Iteration 3 RMS(Cart)= 0.04890256 RMS(Int)= 0.01150782 Iteration 4 RMS(Cart)= 0.00108915 RMS(Int)= 0.01148762 Iteration 5 RMS(Cart)= 0.00000358 RMS(Int)= 0.01148762 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.01148762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00111 0.00830 0.00000 0.00830 2.03817 R2 2.02438 0.00163 0.00387 0.00000 0.00387 2.02825 R3 2.48368 0.00207 -0.06845 0.00000 -0.06845 2.41523 R4 2.02156 0.00392 0.00798 0.00000 0.00798 2.02954 R5 3.31702 -0.00331 0.29860 0.00000 0.29860 3.61562 R6 3.05281 -0.01593 0.06767 0.00000 0.06767 3.12048 R7 2.11977 -0.01985 0.34775 0.00000 0.34775 2.46752 R8 2.16220 -0.03553 -0.30922 0.00000 -0.30922 1.85297 R9 3.12910 -0.04836 0.24438 0.00000 0.24438 3.37348 R10 2.48157 -0.01398 -0.10192 0.00000 -0.10192 2.37965 R11 2.23150 0.02715 0.15508 0.00000 0.15508 2.38658 R12 3.00423 -0.13376 -0.45335 0.00000 -0.45335 2.55089 R13 2.52372 -0.06238 -0.16314 0.00000 -0.16314 2.36058 R14 2.74361 -0.09100 -0.44088 0.00000 -0.44088 2.30273 R15 3.06279 -0.10806 -0.53698 0.00000 -0.53698 2.52581 A1 2.06521 -0.00490 -0.02808 0.00000 -0.02808 2.03712 A2 2.12877 0.00188 0.02235 0.00000 0.02235 2.15112 A3 2.08919 0.00303 0.00573 0.00000 0.00573 2.09492 A4 2.07127 0.01055 -0.00666 0.00000 -0.00668 2.06459 A5 2.23804 -0.01214 0.06957 0.00000 0.06955 2.30758 A6 1.97371 0.00159 -0.06306 0.00000 -0.06308 1.91063 A7 1.63686 -0.01195 -0.12002 0.00000 -0.12645 1.51040 A8 1.19802 0.02672 0.24768 0.00000 0.24183 1.43985 A9 1.41779 0.02067 0.15878 0.00000 0.16046 1.57825 A10 2.52835 0.00431 0.07951 0.00000 0.06868 2.59703 A11 1.80989 0.00401 -0.01701 0.00000 -0.02018 1.78972 A12 1.80240 0.01061 0.10429 0.00000 0.05891 1.86131 A13 1.97549 -0.04008 0.20124 0.00000 0.20998 2.18547 A14 1.34071 0.03398 0.06237 0.00000 0.07226 1.41297 A15 2.07034 -0.00666 -0.00438 0.00000 -0.01965 2.05069 A16 2.12494 -0.02694 -0.07138 0.00000 -0.09314 2.03179 A17 1.52577 0.02457 -0.00417 0.00000 -0.00702 1.51875 A18 0.79655 -0.04410 -0.14081 0.00000 -0.14152 0.65502 A19 2.55303 -0.01833 0.14772 0.00000 0.12916 2.68219 A20 1.72361 -0.00169 0.33847 0.00000 0.31656 2.04017 A21 1.37995 0.02244 -0.14754 0.00000 -0.18410 1.19586 A22 1.66274 0.08249 0.56201 0.00000 0.56331 2.22605 A23 2.29368 -0.03241 -0.24737 0.00000 -0.24605 2.04763 A24 2.13780 -0.02737 -0.20198 0.00000 -0.20057 1.93723 D1 3.13632 0.00079 0.00061 0.00000 0.00052 3.13684 D2 0.01579 0.00065 0.01256 0.00000 0.01265 0.02844 D3 0.00176 -0.00036 0.00142 0.00000 0.00133 0.00309 D4 -3.11877 -0.00050 0.01337 0.00000 0.01346 -3.10531 D5 -2.35810 -0.00232 0.00203 0.00000 0.00736 -2.35074 D6 1.33038 -0.00137 -0.04415 0.00000 -0.02858 1.30180 D7 -0.55528 0.00410 0.01491 0.00000 -0.00579 -0.56108 D8 0.80357 -0.00255 0.01308 0.00000 0.01828 0.82185 D9 -1.79113 -0.00161 -0.03310 0.00000 -0.01766 -1.80879 D10 2.60639 0.00387 0.02596 0.00000 0.00512 2.61152 D11 2.56737 0.00147 -0.04199 0.00000 -0.05098 2.51640 D12 -1.63566 -0.01446 -0.11656 0.00000 -0.10583 -1.74149 D13 -1.96610 0.00349 0.07344 0.00000 0.07020 -1.89590 D14 -2.71570 0.02970 0.16611 0.00000 0.15962 -2.55608 D15 -0.63555 0.01377 0.09154 0.00000 0.10477 -0.53078 D16 -0.96599 0.03172 0.28154 0.00000 0.28080 -0.68519 D17 1.13814 -0.01711 -0.17675 0.00000 -0.18673 0.95140 D18 -3.06490 -0.03304 -0.25132 0.00000 -0.24159 2.97670 D19 2.88785 -0.01509 -0.06132 0.00000 -0.06556 2.82229 D20 1.80922 0.01740 0.16380 0.00000 0.17109 1.98031 D21 0.35365 -0.02085 -0.02909 0.00000 -0.04345 0.31020 D22 0.26513 0.01052 -0.01526 0.00000 0.00816 0.27330 D23 -1.19044 -0.02774 -0.20815 0.00000 -0.20637 -1.39681 D24 -0.28789 0.02113 0.13809 0.00000 0.13985 -0.14804 D25 -1.74346 -0.01713 -0.05480 0.00000 -0.07469 -1.81815 D26 0.63262 0.00308 -0.04775 0.00000 -0.03790 0.59472 D27 -1.86650 -0.03373 -0.25274 0.00000 -0.24243 -2.10893 D28 2.19323 0.03752 0.28804 0.00000 0.27773 2.47096 D29 -0.30589 0.00070 0.08305 0.00000 0.07320 -0.23269 Item Value Threshold Converged? Maximum Force 0.133760 0.000450 NO RMS Force 0.032785 0.000300 NO Maximum Displacement 1.071015 0.001800 NO RMS Displacement 0.359891 0.001200 NO Predicted change in Energy=-1.598770D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.384684 0.318160 0.469560 2 1 0 -5.299729 -0.705303 0.140044 3 1 0 -6.259904 0.571399 1.036872 4 6 0 -4.510421 1.213207 0.208687 5 1 0 -4.677597 2.209575 0.573036 6 6 0 -2.882005 1.165896 -0.794682 7 6 0 -2.202209 1.997670 0.459423 8 6 0 -0.530818 1.785617 1.049606 9 1 0 -3.706580 1.148819 -1.806998 10 1 0 -2.739260 0.231777 -0.532905 11 1 0 -2.399572 2.957855 -0.331029 12 1 0 -1.909127 3.210460 0.263920 13 6 0 0.737116 2.195236 1.265723 14 1 0 1.118597 3.321961 1.529977 15 1 0 1.717284 1.475595 0.710840 16 1 0 0.271621 1.214768 0.281081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078551 0.000000 3 H 1.073305 1.831994 0.000000 4 C 1.278084 2.075669 2.039239 0.000000 5 H 2.021913 3.011817 2.324319 1.073986 0.000000 6 C 2.929226 3.196950 3.888215 1.913302 2.486778 7 C 3.598472 4.123433 4.339652 2.450734 2.487038 8 C 5.103910 5.456601 5.856356 4.107559 4.195549 9 H 2.947667 3.125198 3.865291 2.171012 2.780762 10 H 2.830312 2.808377 3.869687 2.156427 2.981936 11 H 4.064459 4.695907 4.740093 2.791196 2.562548 12 H 4.526277 5.181190 5.146975 3.280061 2.960025 13 C 6.452420 6.791449 7.186620 5.442275 5.458859 14 H 7.241545 7.703615 7.889931 6.154551 5.979047 15 H 7.199709 7.370251 8.034886 6.253425 6.438340 16 H 5.730028 5.894617 6.606509 4.782591 5.056643 6 7 8 9 10 6 C 0.000000 7 C 1.651287 0.000000 8 C 3.051808 1.785169 0.000000 9 H 1.305756 2.849621 4.318699 0.000000 10 H 0.980551 2.095595 3.129852 1.843904 0.000000 11 H 1.912807 1.259255 2.602410 2.675699 2.754567 12 H 2.499474 1.262924 2.132420 3.430729 3.193212 13 C 4.289854 3.054306 1.349871 5.503002 4.378975 14 H 5.104652 3.731968 2.304708 6.256219 5.356097 15 H 4.849327 3.962095 2.294524 5.988705 4.791114 16 H 3.332419 2.600880 1.249163 4.493385 3.270206 11 12 13 14 15 11 H 0.000000 12 H 0.811364 0.000000 13 C 3.601392 3.006143 0.000000 14 H 3.996678 3.283664 1.218552 0.000000 15 H 4.497899 4.044793 1.336603 2.106770 0.000000 16 H 3.247816 2.956137 1.465443 2.591790 1.530577 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 3.087420 0.504349 -0.430827 2 1 0 3.323798 0.041747 -1.376024 3 1 0 3.767354 1.256186 -0.078103 4 6 0 2.062204 0.191776 0.265399 5 1 0 1.905802 0.700798 1.198074 6 6 0 0.678833 -1.104346 0.006407 7 6 0 -0.380454 0.087769 0.434802 8 6 0 -2.010032 0.314700 -0.257880 9 1 0 1.626677 -1.933342 0.351884 10 1 0 0.744863 -0.991428 -0.965380 11 1 0 -0.318909 -0.526171 1.532532 12 1 0 -0.944581 -0.010356 1.560463 13 6 0 -3.358486 0.331273 -0.198300 14 1 0 -4.056057 0.653214 0.747542 15 1 0 -4.019132 -0.485820 -1.024383 16 1 0 -2.506723 -0.657957 -0.864218 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7318810 1.1305081 1.1029703 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 195.8293760875 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816045 -0.577963 -0.002877 -0.004650 Ang= -70.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720921. 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) = -231.059991336 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0057 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 -0.024268569 -0.048919290 0.000651676 2 1 -0.002101654 0.001523676 0.001215690 3 1 -0.000990405 -0.002939958 0.002970676 4 6 0.064305074 0.048582854 -0.042117340 5 1 0.008340553 0.002890025 -0.002959335 6 6 -0.159411677 0.047182816 0.034878625 7 6 0.052664642 -0.010095340 0.039788790 8 6 0.035997659 -0.049898387 -0.138110614 9 1 0.084952014 0.026377013 0.043262376 10 1 0.033234110 -0.097177651 0.008041256 11 1 0.016520156 0.026803542 -0.012555204 12 1 -0.007649737 0.016330234 0.000645949 13 6 0.062495950 0.077990512 -0.000681532 14 1 -0.017176167 -0.060733863 -0.000998829 15 1 -0.042983316 0.049120829 0.058971894 16 1 -0.103928633 -0.027037011 0.006995920 ------------------------------------------------------------------- Cartesian Forces: Max 0.159411677 RMS 0.050559956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104292157 RMS 0.035516641 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 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00281 0.00805 0.01298 Eigenvalues --- 0.01513 0.01778 0.01937 0.02061 0.02682 Eigenvalues --- 0.02682 0.03933 0.05317 0.06431 0.07897 Eigenvalues --- 0.09664 0.10450 0.11889 0.13111 0.13806 Eigenvalues --- 0.14941 0.15981 0.16000 0.16007 0.16162 Eigenvalues --- 0.16464 0.17540 0.18253 0.20599 0.21710 Eigenvalues --- 0.22102 0.24395 0.28637 0.30450 0.33135 Eigenvalues --- 0.34369 0.37226 0.37233 0.37235 0.53982 Eigenvalues --- 0.57634 0.94724 RFO step: Lambda=-1.64357729D-01 EMin= 2.31628229D-03 Quartic linear search produced a step of -0.16741. Iteration 1 RMS(Cart)= 0.17525803 RMS(Int)= 0.02119649 Iteration 2 RMS(Cart)= 0.02754426 RMS(Int)= 0.00275061 Iteration 3 RMS(Cart)= 0.00043639 RMS(Int)= 0.00272159 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00272159 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00272159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03817 -0.00198 -0.00139 -0.00209 -0.00348 2.03468 R2 2.02825 0.00168 -0.00065 0.00230 0.00165 2.02991 R3 2.41523 0.05495 0.01146 0.04972 0.06118 2.47641 R4 2.02954 0.00038 -0.00134 -0.00093 -0.00227 2.02727 R5 3.61562 -0.05962 -0.04999 -0.04600 -0.09599 3.51963 R6 3.12048 -0.02524 -0.01133 -0.02853 -0.03986 3.08062 R7 2.46752 -0.08753 -0.05822 -0.03693 -0.09514 2.37238 R8 1.85297 0.09956 0.05177 0.15317 0.20494 2.05791 R9 3.37348 -0.08457 -0.04091 -0.06397 -0.10488 3.26860 R10 2.37965 0.02573 0.01706 0.06589 0.08295 2.46260 R11 2.38658 0.01381 -0.02596 0.02883 0.00286 2.38945 R12 2.55089 0.03151 0.07589 0.08642 0.16231 2.71320 R13 2.36058 -0.05871 0.02731 -0.09609 -0.06878 2.29180 R14 2.30273 -0.06175 0.07381 -0.24536 -0.17155 2.13117 R15 2.52581 -0.08245 0.08990 -0.36985 -0.27996 2.24585 A1 2.03712 -0.00333 0.00470 -0.01236 -0.00766 2.02946 A2 2.15112 0.00082 -0.00374 0.00902 0.00528 2.15640 A3 2.09492 0.00252 -0.00096 0.00337 0.00241 2.09732 A4 2.06459 0.02021 0.00112 0.04145 0.04257 2.10716 A5 2.30758 -0.02165 -0.01164 -0.01915 -0.03079 2.27680 A6 1.91063 0.00149 0.01056 -0.02230 -0.01174 1.89889 A7 1.51040 0.02507 0.02117 0.04840 0.07182 1.58223 A8 1.43985 -0.01413 -0.04048 0.03754 -0.00015 1.43970 A9 1.57825 0.00596 -0.02686 0.05545 0.02745 1.60570 A10 2.59703 -0.00971 -0.01150 -0.00746 -0.02101 2.57602 A11 1.78972 0.01188 0.00338 0.02070 0.02183 1.81154 A12 1.86131 0.00370 -0.00986 0.03100 0.02453 1.88584 A13 2.18547 -0.06769 -0.03515 -0.14329 -0.18142 2.00405 A14 1.41297 0.02822 -0.01210 0.06945 0.05184 1.46481 A15 2.05069 0.01111 0.00329 0.02533 0.03178 2.08247 A16 2.03179 -0.01667 0.01559 -0.06440 -0.04886 1.98293 A17 1.51875 0.02116 0.00118 0.06523 0.07014 1.58889 A18 0.65502 -0.01693 0.02369 -0.05686 -0.02683 0.62819 A19 2.68219 -0.05079 -0.02162 -0.11620 -0.13831 2.54388 A20 2.04017 -0.08186 -0.05299 -0.09373 -0.13853 1.90164 A21 1.19586 0.10429 0.03082 0.16025 0.19456 1.39041 A22 2.22605 -0.00957 -0.09430 0.04412 -0.05246 2.17359 A23 2.04763 0.04365 0.04119 0.13625 0.17518 2.22281 A24 1.93723 -0.01969 0.03358 -0.11191 -0.08068 1.85655 D1 3.13684 0.00064 -0.00009 0.00130 0.00123 3.13807 D2 0.02844 -0.00122 -0.00212 0.00143 -0.00071 0.02773 D3 0.00309 -0.00145 -0.00022 -0.00424 -0.00445 -0.00136 D4 -3.10531 -0.00331 -0.00225 -0.00412 -0.00639 -3.11170 D5 -2.35074 -0.00751 -0.00123 -0.02071 -0.02230 -2.37304 D6 1.30180 0.00727 0.00478 0.01899 0.02130 1.32310 D7 -0.56108 0.00389 0.00097 -0.00360 0.00015 -0.56092 D8 0.82185 -0.00957 -0.00306 -0.02153 -0.02492 0.79693 D9 -1.80879 0.00521 0.00296 0.01817 0.01868 -1.79012 D10 2.61152 0.00183 -0.00086 -0.00442 -0.00247 2.60905 D11 2.51640 0.00547 0.00853 -0.01168 -0.00103 2.51536 D12 -1.74149 -0.00651 0.01772 -0.06612 -0.04987 -1.79137 D13 -1.89590 -0.00566 -0.01175 -0.00416 -0.01460 -1.91050 D14 -2.55608 0.02799 -0.02672 0.15684 0.13114 -2.42494 D15 -0.53078 0.01601 -0.01754 0.10240 0.08230 -0.44848 D16 -0.68519 0.01685 -0.04701 0.16436 0.11757 -0.56762 D17 0.95140 -0.00550 0.03126 -0.07810 -0.04559 0.90582 D18 2.97670 -0.01748 0.04044 -0.13253 -0.09443 2.88227 D19 2.82229 -0.01663 0.01098 -0.07058 -0.05915 2.76314 D20 1.98031 0.01514 -0.02864 0.05320 0.02797 2.00829 D21 0.31020 -0.02494 0.00727 -0.04796 -0.04094 0.26926 D22 0.27330 0.03019 -0.00137 0.09455 0.08911 0.36241 D23 -1.39681 -0.00989 0.03455 -0.00661 0.02020 -1.37662 D24 -0.14804 0.00962 -0.02341 0.02288 0.00563 -0.14241 D25 -1.81815 -0.03046 0.01250 -0.07828 -0.06329 -1.88144 D26 0.59472 0.00904 0.00634 0.03977 0.05099 0.64570 D27 -2.10893 -0.02934 0.04059 -0.13386 -0.08887 -2.19781 D28 2.47096 0.02021 -0.04650 0.12099 0.07009 2.54105 D29 -0.23269 -0.01817 -0.01225 -0.05264 -0.06977 -0.30246 Item Value Threshold Converged? Maximum Force 0.104292 0.000450 NO RMS Force 0.035517 0.000300 NO Maximum Displacement 0.694421 0.001800 NO RMS Displacement 0.180627 0.001200 NO Predicted change in Energy=-1.317108D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387136 0.285207 0.385659 2 1 0 -5.222902 -0.738271 0.094422 3 1 0 -6.331060 0.501838 0.850354 4 6 0 -4.510478 1.241104 0.198484 5 1 0 -4.722936 2.247305 0.503916 6 6 0 -2.829937 1.199462 -0.603382 7 6 0 -2.212074 2.107787 0.601081 8 6 0 -0.589063 1.712283 1.049601 9 1 0 -3.514566 1.157145 -1.654830 10 1 0 -2.655484 0.176585 -0.272912 11 1 0 -2.292177 3.072181 -0.271692 12 1 0 -1.879724 3.304863 0.365792 13 6 0 0.771704 2.167062 1.103478 14 1 0 1.083358 3.225454 1.337016 15 1 0 1.731039 1.626178 0.656772 16 1 0 -0.095850 1.026509 0.179397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076708 0.000000 3 H 1.074180 1.826833 0.000000 4 C 1.310458 2.106253 2.070258 0.000000 5 H 2.074843 3.054720 2.398487 1.072785 0.000000 6 C 2.890212 3.157217 3.854593 1.862509 2.430541 7 C 3.667317 4.173947 4.428008 2.489153 2.516611 8 C 5.049640 5.328231 5.871576 4.040286 4.203918 9 H 2.903513 3.093687 3.825966 2.105627 2.703478 10 H 2.812016 2.750187 3.857120 2.190073 3.027491 11 H 4.216409 4.821072 4.917136 2.914579 2.681525 12 H 4.628245 5.253324 5.282626 3.347829 3.036669 13 C 6.479811 6.737541 7.299747 5.438553 5.527837 14 H 7.170594 7.551429 7.913818 6.043584 5.946754 15 H 7.248456 7.366420 8.142423 6.270155 6.485596 16 H 5.346940 5.422944 6.293115 4.419882 4.796413 6 7 8 9 10 6 C 0.000000 7 C 1.630196 0.000000 8 C 2.831405 1.729670 0.000000 9 H 1.255409 2.772966 4.022523 0.000000 10 H 1.089000 2.165645 2.894393 1.899794 0.000000 11 H 1.976431 1.303152 2.548673 2.659824 2.918299 12 H 2.504978 1.264440 2.160951 3.371692 3.285707 13 C 4.101395 3.026359 1.435763 5.196181 4.195482 14 H 4.814942 3.556776 2.273607 5.862589 5.085904 15 H 4.751061 3.972807 2.354698 5.751510 4.712454 16 H 2.849190 2.413583 1.212766 3.881890 2.734717 11 12 13 14 15 11 H 0.000000 12 H 0.794131 0.000000 13 C 3.478175 2.978060 0.000000 14 H 3.742415 3.119205 1.127769 0.000000 15 H 4.374842 3.992526 1.188455 1.854699 0.000000 16 H 3.035145 2.899628 1.705121 2.750632 1.981165 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 3.122540 -0.275128 -0.500880 2 1 0 3.273780 -1.339774 -0.446506 3 1 0 3.902144 0.292434 -0.974118 4 6 0 2.062113 0.330978 -0.026084 5 1 0 1.959443 1.396133 -0.102054 6 6 0 0.580743 -0.352185 0.872676 7 6 0 -0.415778 0.567411 -0.032214 8 6 0 -1.925653 -0.175407 -0.432537 9 1 0 1.393475 -0.410650 1.827715 10 1 0 0.634651 -1.292299 0.325684 11 1 0 -0.468280 1.315108 1.033806 12 1 0 -1.012555 1.545138 0.503245 13 6 0 -3.351519 -0.127701 -0.271158 14 1 0 -3.958252 0.821787 -0.224130 15 1 0 -4.063737 -0.999585 0.109617 16 1 0 -2.095341 -1.136104 0.287927 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9467901 1.1367768 1.1339690 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 196.5805539447 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= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.820735 0.571275 0.005546 0.002812 Ang= 69.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720976. 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) = -231.195301879 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0069 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 0.004584369 -0.008804902 -0.004185120 2 1 0.000284531 0.001471666 0.000177680 3 1 -0.000359773 -0.001340401 0.001709909 4 6 0.040865982 0.009096625 -0.025197598 5 1 0.002397783 0.000832339 0.000390970 6 6 -0.147213680 -0.038520001 0.046973305 7 6 0.051637131 -0.022029767 0.027483498 8 6 0.102459694 -0.022262908 -0.142943160 9 1 0.077214217 0.025303989 0.041858116 10 1 0.017565798 0.004660570 -0.015282114 11 1 0.017985080 0.013427409 -0.020455702 12 1 -0.007068786 0.019874907 0.006231267 13 6 -0.027313074 0.053525961 0.003773093 14 1 -0.011268928 -0.027230522 0.009261301 15 1 -0.056998769 0.009360305 0.030640676 16 1 -0.064771575 -0.017365273 0.039563878 ------------------------------------------------------------------- Cartesian Forces: Max 0.147213680 RMS 0.042927838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078018801 RMS 0.025943412 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= -1.35D-01 DEPred=-1.32D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0907D+00 Trust test= 1.03D+00 RLast= 6.97D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00281 0.00462 0.01331 Eigenvalues --- 0.01592 0.01809 0.02233 0.02439 0.02681 Eigenvalues --- 0.02682 0.04971 0.05565 0.06571 0.08277 Eigenvalues --- 0.09646 0.09841 0.10809 0.12373 0.13050 Eigenvalues --- 0.14455 0.15453 0.15990 0.16000 0.16013 Eigenvalues --- 0.16363 0.17283 0.18301 0.20558 0.21364 Eigenvalues --- 0.22938 0.24073 0.28590 0.29279 0.33314 Eigenvalues --- 0.37215 0.37229 0.37233 0.39708 0.53062 Eigenvalues --- 0.59435 0.93429 RFO step: Lambda=-1.32458144D-01 EMin= 2.31561705D-03 Quartic linear search produced a step of 0.91156. Iteration 1 RMS(Cart)= 0.24000883 RMS(Int)= 0.04940753 Iteration 2 RMS(Cart)= 0.06993132 RMS(Int)= 0.01639206 Iteration 3 RMS(Cart)= 0.01100351 RMS(Int)= 0.01256552 Iteration 4 RMS(Cart)= 0.00018829 RMS(Int)= 0.01256503 Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.01256503 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.01256503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 -0.00140 -0.00318 -0.00379 -0.00696 2.02772 R2 2.02991 0.00079 0.00151 0.00023 0.00174 2.03164 R3 2.47641 0.00298 0.05577 -0.02279 0.03298 2.50938 R4 2.02727 0.00042 -0.00207 -0.00474 -0.00681 2.02046 R5 3.51963 -0.05475 -0.08750 -0.10031 -0.18781 3.33183 R6 3.08062 -0.02848 -0.03633 -0.05739 -0.09372 2.98690 R7 2.37238 -0.07802 -0.08673 -0.05047 -0.13720 2.23518 R8 2.05791 -0.00620 0.18681 -0.13026 0.05655 2.11447 R9 3.26860 -0.06890 -0.09560 -0.05835 -0.15396 3.11465 R10 2.46260 0.02253 0.07562 0.13657 0.21219 2.67479 R11 2.38945 0.01580 0.00261 0.03354 0.03615 2.42560 R12 2.71320 -0.07766 0.14796 -0.19305 -0.04509 2.66811 R13 2.29180 -0.04491 -0.06270 -0.04159 -0.10428 2.18751 R14 2.13117 -0.02675 -0.15638 0.02177 -0.13461 1.99656 R15 2.24585 -0.06179 -0.25520 -0.21476 -0.46995 1.77590 A1 2.02946 -0.00046 -0.00698 0.00239 -0.00460 2.02486 A2 2.15640 -0.00159 0.00481 -0.00295 0.00185 2.15825 A3 2.09732 0.00205 0.00219 0.00056 0.00274 2.10007 A4 2.10716 0.01051 0.03880 0.01718 0.05598 2.16314 A5 2.27680 -0.01647 -0.02806 -0.01171 -0.03978 2.23702 A6 1.89889 0.00599 -0.01070 -0.00544 -0.01614 1.88275 A7 1.58223 0.01502 0.06547 0.06051 0.14046 1.72268 A8 1.43970 -0.00354 -0.00014 0.03130 0.05133 1.49102 A9 1.60570 0.00534 0.02502 0.02911 0.04867 1.65437 A10 2.57602 -0.01431 -0.01916 -0.06792 -0.10736 2.46866 A11 1.81154 0.01066 0.01990 0.03389 0.03780 1.84934 A12 1.88584 0.00673 0.02236 0.05629 0.06710 1.95294 A13 2.00405 -0.04139 -0.16537 -0.10504 -0.26992 1.73413 A14 1.46481 0.01136 0.04726 -0.01761 0.01120 1.47601 A15 2.08247 0.00893 0.02897 0.05668 0.08818 2.17065 A16 1.98293 -0.01634 -0.04454 -0.07596 -0.13626 1.84667 A17 1.58889 0.01469 0.06394 0.05209 0.13367 1.72257 A18 0.62819 -0.00446 -0.02446 0.05003 0.06738 0.69557 A19 2.54388 -0.04391 -0.12608 -0.15799 -0.27721 2.26668 A20 1.90164 -0.03520 -0.12628 -0.00261 -0.09374 1.80790 A21 1.39041 0.06489 0.17735 0.11748 0.29995 1.69037 A22 2.17359 0.00637 -0.04782 -0.01542 -0.06932 2.10427 A23 2.22281 -0.01894 0.15968 -0.04180 0.11183 2.33463 A24 1.85655 0.01668 -0.07354 0.06076 -0.01889 1.83767 D1 3.13807 0.00073 0.00112 0.00177 0.00292 3.14099 D2 0.02773 -0.00074 -0.00065 0.00068 0.00000 0.02773 D3 -0.00136 -0.00071 -0.00405 -0.00157 -0.00559 -0.00695 D4 -3.11170 -0.00218 -0.00582 -0.00266 -0.00851 -3.12021 D5 -2.37304 -0.00884 -0.02033 -0.04524 -0.06142 -2.43446 D6 1.32310 0.00865 0.01942 0.04450 0.05793 1.38103 D7 -0.56092 0.00252 0.00014 -0.00839 -0.00647 -0.56740 D8 0.79693 -0.01030 -0.02272 -0.04658 -0.06510 0.73183 D9 -1.79012 0.00720 0.01703 0.04317 0.05425 -1.73587 D10 2.60905 0.00107 -0.00225 -0.00972 -0.01015 2.59890 D11 2.51536 0.00333 -0.00094 -0.01770 -0.01381 2.50155 D12 -1.79137 -0.01296 -0.04546 -0.11839 -0.15475 -1.94612 D13 -1.91050 -0.00141 -0.01331 0.01181 0.00262 -1.90788 D14 -2.42494 0.02591 0.11954 0.16348 0.27684 -2.14810 D15 -0.44848 0.00963 0.07502 0.06278 0.13590 -0.31258 D16 -0.56762 0.02118 0.10717 0.19298 0.29327 -0.27435 D17 0.90582 -0.00609 -0.04155 -0.06328 -0.10706 0.79876 D18 2.88227 -0.02237 -0.08608 -0.16398 -0.24800 2.63428 D19 2.76314 -0.01082 -0.05392 -0.03378 -0.09063 2.67251 D20 2.00829 0.01576 0.02550 0.05751 0.09965 2.10794 D21 0.26926 -0.02515 -0.03732 -0.06426 -0.10225 0.16701 D22 0.36241 0.02983 0.08123 0.16607 0.22779 0.59020 D23 -1.37662 -0.01107 0.01841 0.04430 0.02589 -1.35072 D24 -0.14241 0.01064 0.00513 -0.00291 0.03105 -0.11136 D25 -1.88144 -0.03026 -0.05769 -0.12468 -0.17085 -2.05228 D26 0.64570 0.00133 0.04648 -0.02624 0.04228 0.68799 D27 -2.19781 -0.02132 -0.08101 -0.05296 -0.11249 -2.31030 D28 2.54105 0.02121 0.06389 0.09625 0.13865 2.67970 D29 -0.30246 -0.00143 -0.06360 0.06952 -0.01613 -0.31859 Item Value Threshold Converged? Maximum Force 0.078019 0.000450 NO RMS Force 0.025943 0.000300 NO Maximum Displacement 1.022570 0.001800 NO RMS Displacement 0.291972 0.001200 NO Predicted change in Energy=-1.280661D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.275192 0.245676 0.287014 2 1 0 -5.001408 -0.763984 0.048251 3 1 0 -6.290919 0.396050 0.605642 4 6 0 -4.436790 1.272761 0.212709 5 1 0 -4.704875 2.280459 0.448979 6 6 0 -2.751955 1.268654 -0.306840 7 6 0 -2.167359 2.267697 0.769476 8 6 0 -0.699656 1.561368 1.021491 9 1 0 -3.189442 1.244919 -1.405509 10 1 0 -2.537652 0.240547 0.079254 11 1 0 -1.991720 3.139408 -0.331769 12 1 0 -1.767237 3.459408 0.510096 13 6 0 0.599357 2.086639 0.847928 14 1 0 0.815179 3.085599 1.115816 15 1 0 1.379355 1.767529 0.432078 16 1 0 -0.636971 0.759961 0.188539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073023 0.000000 3 H 1.075099 1.821869 0.000000 4 C 1.327909 2.119945 2.088256 0.000000 5 H 2.119395 3.084988 2.468010 1.069182 0.000000 6 C 2.786731 3.052498 3.757437 1.763127 2.325707 7 C 3.738979 4.212255 4.531408 2.539726 2.557709 8 C 4.817264 4.985933 5.726528 3.834527 4.109337 9 H 2.865915 3.071210 3.792686 2.043350 2.609216 10 H 2.745417 2.660852 3.793188 2.165640 2.999132 11 H 4.420154 4.943592 5.185351 3.123971 2.951029 12 H 4.762729 5.339495 5.464155 3.463579 3.165972 13 C 6.181755 6.335148 7.098781 5.140883 5.322744 14 H 6.770871 7.056321 7.615155 5.628958 5.618178 15 H 6.827889 6.875319 7.793855 5.841272 6.105837 16 H 4.667684 4.624975 5.680980 3.834341 4.350585 6 7 8 9 10 6 C 0.000000 7 C 1.580600 0.000000 8 C 2.462129 1.648200 0.000000 9 H 1.182808 2.611761 3.491348 0.000000 10 H 1.118927 2.173214 2.451655 1.907384 0.000000 11 H 2.019480 1.415440 2.447643 2.485266 2.978318 12 H 2.537017 1.283570 2.236920 3.255177 3.337698 13 C 3.637840 2.773743 1.411902 4.487925 3.720180 14 H 4.248492 3.111984 2.151023 5.077615 4.517771 15 H 4.226416 3.597663 2.170759 4.952147 4.218898 16 H 2.230992 2.225498 1.157581 3.048160 1.973404 11 12 13 14 15 11 H 0.000000 12 H 0.928186 0.000000 13 C 3.035406 2.756699 0.000000 14 H 3.158652 2.678713 1.056534 0.000000 15 H 3.718826 3.573455 0.939766 1.588428 0.000000 16 H 2.787084 2.944133 1.929606 2.894336 2.267173 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 3.054599 -0.388333 -0.268031 2 1 0 3.097396 -1.445496 -0.089276 3 1 0 3.945157 0.057969 -0.672457 4 6 0 1.982686 0.356543 -0.024094 5 1 0 1.935282 1.410093 -0.199977 6 6 0 0.437419 -0.148186 0.658560 7 6 0 -0.521717 0.702506 -0.265928 8 6 0 -1.759945 -0.372999 -0.429156 9 1 0 0.992486 -0.106749 1.702215 10 1 0 0.467547 -1.172967 0.210326 11 1 0 -0.796124 1.429751 0.916985 12 1 0 -1.198143 1.718318 0.131721 13 6 0 -3.122700 -0.243632 -0.083277 14 1 0 -3.633418 0.667364 -0.243020 15 1 0 -3.730571 -0.790635 0.379800 16 1 0 -1.501669 -1.203046 0.335245 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0522514 1.2803016 1.2449847 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 204.1112180980 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= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995309 0.096138 0.008272 -0.006953 Ang= 11.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721815. 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) = -231.296663199 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0041 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 0.013011512 0.016838134 -0.000702743 2 1 0.002440449 -0.000261204 -0.000604425 3 1 0.000119975 -0.000669421 0.000303618 4 6 0.032116339 -0.010879561 -0.011424782 5 1 -0.006662079 0.000495308 0.003001096 6 6 -0.161721634 -0.043972393 0.023854264 7 6 0.062209327 -0.012212621 -0.002479045 8 6 0.083610380 0.009351070 -0.132271268 9 1 0.060655960 0.017714801 0.035858606 10 1 0.009465556 0.025714077 -0.023308803 11 1 0.030150245 0.002214717 0.015999419 12 1 -0.031945783 -0.007559407 -0.012709425 13 6 -0.190626178 0.072667823 0.096539851 14 1 -0.004868956 0.022470916 0.014996047 15 1 0.112799724 -0.087945869 -0.061553027 16 1 -0.010754838 -0.003966371 0.054500616 ------------------------------------------------------------------- Cartesian Forces: Max 0.190626178 RMS 0.055353610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150723565 RMS 0.028118488 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-01 DEPred=-1.28D-01 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.4000D+00 3.2718D+00 Trust test= 7.91D-01 RLast= 1.09D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00279 0.00283 0.01381 Eigenvalues --- 0.01751 0.01826 0.02601 0.02681 0.02683 Eigenvalues --- 0.02999 0.05661 0.06301 0.07213 0.08206 Eigenvalues --- 0.09495 0.10198 0.10647 0.11534 0.13633 Eigenvalues --- 0.14998 0.15978 0.16000 0.16006 0.16303 Eigenvalues --- 0.17123 0.17789 0.20156 0.21048 0.21824 Eigenvalues --- 0.23511 0.27276 0.28408 0.32694 0.35297 Eigenvalues --- 0.37228 0.37232 0.37270 0.44170 0.52360 Eigenvalues --- 0.59721 0.85624 RFO step: Lambda=-1.32923380D-01 EMin= 2.32236744D-03 Quartic linear search produced a step of -0.05872. Iteration 1 RMS(Cart)= 0.11242922 RMS(Int)= 0.02483042 Iteration 2 RMS(Cart)= 0.02358902 RMS(Int)= 0.00262424 Iteration 3 RMS(Cart)= 0.00026751 RMS(Int)= 0.00261551 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00261551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02772 0.00100 0.00041 -0.00290 -0.00249 2.02523 R2 2.03164 -0.00012 -0.00010 0.00066 0.00056 2.03220 R3 2.50938 -0.02219 -0.00194 0.01118 0.00924 2.51863 R4 2.02046 0.00280 0.00040 -0.00117 -0.00077 2.01969 R5 3.33183 -0.04197 0.01103 -0.16304 -0.15201 3.17981 R6 2.98690 -0.00281 0.00550 -0.04443 -0.03892 2.94798 R7 2.23518 -0.05610 0.00806 -0.12233 -0.11428 2.12090 R8 2.11447 -0.02986 -0.00332 0.03437 0.03104 2.14551 R9 3.11465 -0.01840 0.00904 -0.09818 -0.08914 3.02551 R10 2.67479 -0.00734 -0.01246 0.08727 0.07481 2.74961 R11 2.42560 -0.01441 -0.00212 -0.01064 -0.01277 2.41283 R12 2.66811 -0.07955 0.00265 -0.08769 -0.08504 2.58307 R13 2.18751 -0.03705 0.00612 -0.11082 -0.10470 2.08281 R14 1.99656 0.02405 0.00790 0.00856 0.01647 2.01303 R15 1.77590 0.15072 0.02759 0.37139 0.39899 2.17489 A1 2.02486 0.00116 0.00027 -0.00036 -0.00009 2.02476 A2 2.15825 -0.00354 -0.00011 -0.00535 -0.00546 2.15279 A3 2.10007 0.00238 -0.00016 0.00569 0.00552 2.10559 A4 2.16314 -0.00103 -0.00329 0.02490 0.02162 2.18476 A5 2.23702 -0.01149 0.00234 -0.03828 -0.03594 2.20108 A6 1.88275 0.01253 0.00095 0.01346 0.01440 1.89715 A7 1.72268 0.00539 -0.00825 0.09178 0.08840 1.81108 A8 1.49102 0.01163 -0.00301 0.04612 0.05096 1.54199 A9 1.65437 0.00440 -0.00286 0.03190 0.02664 1.68101 A10 2.46866 -0.02325 0.00630 -0.10956 -0.10915 2.35952 A11 1.84934 0.01242 -0.00222 0.04317 0.03500 1.88435 A12 1.95294 0.00684 -0.00394 0.03504 0.02622 1.97917 A13 1.73413 0.05240 0.01585 -0.02035 -0.00451 1.72962 A14 1.47601 0.00767 -0.00066 0.04673 0.05103 1.52705 A15 2.17065 -0.01551 -0.00518 0.00764 -0.00201 2.16864 A16 1.84667 -0.01577 0.00800 -0.11091 -0.10235 1.74432 A17 1.72257 -0.01014 -0.00785 0.06867 0.06074 1.78330 A18 0.69557 -0.02123 -0.00396 -0.03026 -0.02494 0.67063 A19 2.26668 -0.01463 0.01628 -0.15016 -0.13092 2.13576 A20 1.80790 0.01477 0.00550 -0.00321 0.00790 1.81580 A21 1.69037 0.02037 -0.01761 0.20600 0.19199 1.88236 A22 2.10427 0.00553 0.00407 -0.04829 -0.04541 2.05886 A23 2.33463 -0.03392 -0.00657 0.02506 0.01730 2.35194 A24 1.83767 0.02934 0.00111 0.03453 0.03445 1.87212 D1 3.14099 0.00058 -0.00017 0.00286 0.00270 -3.13949 D2 0.02773 -0.00036 0.00000 -0.00160 -0.00160 0.02613 D3 -0.00695 0.00009 0.00033 -0.00200 -0.00166 -0.00861 D4 -3.12021 -0.00084 0.00050 -0.00646 -0.00597 -3.12618 D5 -2.43446 -0.01150 0.00361 -0.05256 -0.04725 -2.48171 D6 1.38103 0.01004 -0.00340 0.04597 0.04053 1.42156 D7 -0.56740 0.00272 0.00038 0.00975 0.01044 -0.55696 D8 0.73183 -0.01220 0.00382 -0.05675 -0.05121 0.68061 D9 -1.73587 0.00934 -0.00319 0.04177 0.03656 -1.69930 D10 2.59890 0.00202 0.00060 0.00555 0.00647 2.60537 D11 2.50155 -0.00438 0.00081 -0.01440 -0.01093 2.49062 D12 -1.94612 -0.02209 0.00909 -0.11910 -0.10684 -2.05296 D13 -1.90788 0.01698 -0.00015 0.06025 0.06243 -1.84546 D14 -2.14810 0.01591 -0.01626 0.15119 0.13236 -2.01574 D15 -0.31258 -0.00180 -0.00798 0.04649 0.03645 -0.27613 D16 -0.27435 0.03727 -0.01722 0.22584 0.20571 -0.06864 D17 0.79876 -0.01309 0.00629 -0.08478 -0.07876 0.72000 D18 2.63428 -0.03080 0.01456 -0.18948 -0.17467 2.45961 D19 2.67251 0.00827 0.00532 -0.01013 -0.00541 2.66711 D20 2.10794 0.02309 -0.00585 0.12553 0.11950 2.22743 D21 0.16701 -0.01208 0.00600 -0.07778 -0.07205 0.09497 D22 0.59020 0.00300 -0.01338 0.09868 0.08333 0.67353 D23 -1.35072 -0.03216 -0.00152 -0.10463 -0.10821 -1.45894 D24 -0.11136 0.02623 -0.00182 0.10171 0.10217 -0.00919 D25 -2.05228 -0.00893 0.01003 -0.10161 -0.08937 -2.14166 D26 0.68799 -0.01278 -0.00248 -0.01426 -0.01468 0.67330 D27 -2.31030 -0.02568 0.00661 -0.13788 -0.12924 -2.43954 D28 2.67970 0.02021 -0.00814 0.10495 0.09477 2.77447 D29 -0.31859 0.00730 0.00095 -0.01868 -0.01979 -0.33838 Item Value Threshold Converged? Maximum Force 0.150724 0.000450 NO RMS Force 0.028118 0.000300 NO Maximum Displacement 0.442444 0.001800 NO RMS Displacement 0.114825 0.001200 NO Predicted change in Energy=-1.029134D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.238577 0.246233 0.262342 2 1 0 -4.934058 -0.745113 -0.007941 3 1 0 -6.263670 0.357949 0.567597 4 6 0 -4.417258 1.295722 0.243307 5 1 0 -4.688733 2.294927 0.508202 6 6 0 -2.801873 1.282440 -0.227630 7 6 0 -2.117220 2.270694 0.766460 8 6 0 -0.728421 1.501178 0.972323 9 1 0 -3.146117 1.337159 -1.294464 10 1 0 -2.578982 0.225021 0.120531 11 1 0 -1.779837 3.094341 -0.384577 12 1 0 -1.729844 3.447467 0.457590 13 6 0 0.480788 2.115501 0.802493 14 1 0 0.581048 3.121986 1.136687 15 1 0 1.487394 1.808400 0.336653 16 1 0 -0.781926 0.658787 0.263584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071705 0.000000 3 H 1.075396 1.820950 0.000000 4 C 1.332799 2.120192 2.096144 0.000000 5 H 2.135397 3.093288 2.497166 1.068774 0.000000 6 C 2.692828 2.950500 3.670301 1.682685 2.264248 7 C 3.754390 4.198734 4.570688 2.552339 2.584562 8 C 4.735025 4.867661 5.666547 3.765793 4.065651 9 H 2.827040 3.031127 3.761019 1.995559 2.558630 10 H 2.663457 2.550304 3.714090 2.130900 2.980913 11 H 4.526931 4.983209 5.338467 3.253500 3.146076 12 H 4.753654 5.297304 5.487513 3.449365 3.175836 13 C 6.041279 6.177416 6.973655 4.997557 5.180998 14 H 6.549997 6.832351 7.403643 5.395964 5.371183 15 H 6.905401 6.919119 7.888988 5.927602 6.197635 16 H 4.475705 4.391453 5.498404 3.690764 4.242633 6 7 8 9 10 6 C 0.000000 7 C 1.560003 0.000000 8 C 2.405605 1.601030 0.000000 9 H 1.122334 2.485463 3.318205 0.000000 10 H 1.135355 2.194362 2.403893 1.886983 0.000000 11 H 2.086187 1.455029 2.341970 2.404642 3.021053 12 H 2.511197 1.276815 2.248519 3.086895 3.349447 13 C 3.539916 2.602888 1.366902 4.261160 3.660761 14 H 4.085272 2.853492 2.090154 4.794566 4.405765 15 H 4.358079 3.659466 2.325574 4.934778 4.369119 16 H 2.170351 2.152705 1.102178 2.911547 1.854192 11 12 13 14 15 11 H 0.000000 12 H 0.914572 0.000000 13 C 2.734536 2.603840 0.000000 14 H 2.808698 2.430500 1.065247 0.000000 15 H 3.584496 3.612725 1.150901 1.785224 0.000000 16 H 2.710694 2.951766 2.001720 2.947432 2.544948 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 3.017608 -0.384940 -0.211734 2 1 0 3.035749 -1.431124 0.020046 3 1 0 3.929194 0.026380 -0.607087 4 6 0 1.942408 0.384328 -0.042842 5 1 0 1.891168 1.428387 -0.265534 6 6 0 0.459100 -0.107629 0.581019 7 6 0 -0.582350 0.678981 -0.273520 8 6 0 -1.713481 -0.447630 -0.394289 9 1 0 0.891640 0.004402 1.610578 10 1 0 0.504179 -1.171215 0.186322 11 1 0 -1.005831 1.329226 0.957315 12 1 0 -1.247065 1.683708 0.149484 13 6 0 -3.019446 -0.211492 -0.067004 14 1 0 -3.434868 0.735724 -0.321872 15 1 0 -3.840576 -0.810454 0.472960 16 1 0 -1.346625 -1.264732 0.248017 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7175676 1.3360092 1.2905078 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 207.1293181040 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.014659 0.001416 -0.003712 Ang= 1.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721864. 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) = -231.370745635 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0042 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 0.012206612 0.025005820 0.002139639 2 1 0.003041613 -0.001147628 -0.000592911 3 1 0.000488023 -0.000371779 -0.000739713 4 6 0.023533143 -0.016388305 -0.004350939 5 1 -0.010167537 -0.000087971 0.003320006 6 6 -0.142005185 -0.040799941 0.031574381 7 6 0.053742519 -0.009842695 -0.014963431 8 6 0.053192134 0.024697802 -0.098751688 9 1 0.050111225 0.009777976 0.013215811 10 1 0.006346636 0.034675140 -0.025368098 11 1 0.015619339 -0.004105065 0.015687209 12 1 -0.029870374 -0.008074473 -0.004389242 13 6 0.003403691 -0.003187333 0.019147627 14 1 -0.001030801 0.013532787 0.003369993 15 1 -0.046830188 -0.011703160 0.022503023 16 1 0.008219150 -0.011981176 0.038198334 ------------------------------------------------------------------- Cartesian Forces: Max 0.142005185 RMS 0.032982182 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 0.080340731 RMS 0.020013115 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= -7.41D-02 DEPred=-1.03D-01 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.0363D+00 2.1970D+00 Trust test= 7.20D-01 RLast= 7.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.00281 0.01393 Eigenvalues --- 0.01822 0.02193 0.02682 0.02682 0.02700 Eigenvalues --- 0.03171 0.05600 0.06637 0.08121 0.08844 Eigenvalues --- 0.10421 0.10695 0.11407 0.12341 0.13914 Eigenvalues --- 0.14937 0.15958 0.16000 0.16002 0.16369 Eigenvalues --- 0.17212 0.17489 0.19948 0.20473 0.21551 Eigenvalues --- 0.23744 0.27082 0.28695 0.33255 0.37183 Eigenvalues --- 0.37228 0.37232 0.38219 0.47375 0.52488 Eigenvalues --- 0.58640 0.74279 RFO step: Lambda=-1.43553083D-01 EMin= 2.30382961D-03 Quartic linear search produced a step of 0.52871. Iteration 1 RMS(Cart)= 0.18884035 RMS(Int)= 0.03908146 Iteration 2 RMS(Cart)= 0.07088793 RMS(Int)= 0.01222726 Iteration 3 RMS(Cart)= 0.00469539 RMS(Int)= 0.01202067 Iteration 4 RMS(Cart)= 0.00009102 RMS(Int)= 0.01202056 Iteration 5 RMS(Cart)= 0.00000650 RMS(Int)= 0.01202056 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.01202056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02523 0.00208 -0.00132 0.00415 0.00283 2.02806 R2 2.03220 -0.00071 0.00030 -0.00146 -0.00116 2.03104 R3 2.51863 -0.02818 0.00489 -0.03643 -0.03155 2.48708 R4 2.01969 0.00332 -0.00041 0.00577 0.00537 2.02506 R5 3.17981 -0.02795 -0.08037 -0.08648 -0.16685 3.01296 R6 2.94798 0.00578 -0.02058 0.02969 0.00911 2.95709 R7 2.12090 -0.02746 -0.06042 -0.00965 -0.07007 2.05083 R8 2.14551 -0.03883 0.01641 -0.04443 -0.02801 2.11750 R9 3.02551 0.00725 -0.04713 0.04783 0.00070 3.02621 R10 2.74961 -0.01111 0.03955 -0.01361 0.02594 2.77555 R11 2.41283 -0.01544 -0.00675 -0.04061 -0.04735 2.36548 R12 2.58307 -0.04553 -0.04496 -0.03744 -0.08240 2.50067 R13 2.08281 -0.01580 -0.05535 -0.06019 -0.11555 1.96727 R14 2.01303 0.01375 0.00871 0.06922 0.07792 2.09095 R15 2.17489 -0.04694 0.21095 -0.16227 0.04867 2.22356 A1 2.02476 0.00144 -0.00005 0.00337 0.00331 2.02808 A2 2.15279 -0.00370 -0.00289 -0.01189 -0.01478 2.13801 A3 2.10559 0.00226 0.00292 0.00851 0.01143 2.11702 A4 2.18476 -0.00683 0.01143 -0.02174 -0.01032 2.17444 A5 2.20108 -0.00683 -0.01900 -0.01732 -0.03633 2.16475 A6 1.89715 0.01366 0.00761 0.03911 0.04672 1.94387 A7 1.81108 -0.00158 0.04674 0.04016 0.09852 1.90961 A8 1.54199 0.02090 0.02694 0.11725 0.16870 1.71069 A9 1.68101 0.00579 0.01408 0.04455 0.05347 1.73448 A10 2.35952 -0.02413 -0.05771 -0.14177 -0.22097 2.13855 A11 1.88435 0.01005 0.01851 0.04612 0.04135 1.92570 A12 1.97917 0.00457 0.01386 0.01859 0.00448 1.98365 A13 1.72962 0.08034 -0.00238 0.31377 0.31053 2.04015 A14 1.52705 0.00435 0.02698 0.05617 0.11423 1.64127 A15 2.16864 -0.02029 -0.00106 -0.07034 -0.10426 2.06438 A16 1.74432 -0.00540 -0.05411 -0.05908 -0.13219 1.61213 A17 1.78330 -0.01979 0.03211 -0.02068 0.01632 1.79962 A18 0.67063 -0.01358 -0.01319 -0.05239 -0.02429 0.64634 A19 2.13576 0.01199 -0.06922 0.04175 -0.03582 2.09994 A20 1.81580 0.02214 0.00418 0.11520 0.10921 1.92501 A21 1.88236 0.00030 0.10151 0.06839 0.16061 2.04296 A22 2.05886 0.01423 -0.02401 0.02256 -0.00465 2.05421 A23 2.35194 -0.03223 0.00915 -0.05957 -0.05362 2.29832 A24 1.87212 0.01810 0.01821 0.03863 0.05363 1.92574 D1 -3.13949 0.00052 0.00143 0.00338 0.00479 -3.13470 D2 0.02613 0.00019 -0.00085 0.00020 -0.00063 0.02550 D3 -0.00861 0.00060 -0.00088 0.00255 0.00165 -0.00696 D4 -3.12618 0.00027 -0.00316 -0.00063 -0.00377 -3.12994 D5 -2.48171 -0.01006 -0.02498 -0.05529 -0.07234 -2.55405 D6 1.42156 0.00887 0.02143 0.04710 0.06114 1.48270 D7 -0.55696 0.00192 0.00552 0.01499 0.02001 -0.53695 D8 0.68061 -0.01015 -0.02708 -0.05744 -0.07662 0.60399 D9 -1.69930 0.00878 0.01933 0.04495 0.05686 -1.64244 D10 2.60537 0.00183 0.00342 0.01284 0.01573 2.62110 D11 2.49062 -0.01019 -0.00578 -0.05989 -0.05937 2.43125 D12 -2.05296 -0.01636 -0.05649 -0.11640 -0.14585 -2.19880 D13 -1.84546 0.01929 0.03301 0.13204 0.16069 -1.68476 D14 -2.01574 0.00817 0.06998 0.09307 0.14624 -1.86950 D15 -0.27613 0.00200 0.01927 0.03656 0.05977 -0.21636 D16 -0.06864 0.03764 0.10876 0.28500 0.36631 0.29767 D17 0.72000 -0.01912 -0.04164 -0.13863 -0.17985 0.54014 D18 2.45961 -0.02529 -0.09235 -0.19513 -0.26633 2.19328 D19 2.66711 0.01036 -0.00286 0.05330 0.04021 2.70732 D20 2.22743 0.02210 0.06318 0.17545 0.24082 2.46826 D21 0.09497 -0.00670 -0.03809 -0.05182 -0.08898 0.00598 D22 0.67353 0.00461 0.04406 0.07287 0.12376 0.79730 D23 -1.45894 -0.02420 -0.05721 -0.15440 -0.20604 -1.66498 D24 -0.00919 0.01943 0.05402 0.13420 0.18108 0.17189 D25 -2.14166 -0.00937 -0.04725 -0.09307 -0.14872 -2.29038 D26 0.67330 -0.02178 -0.00776 -0.13589 -0.14583 0.52747 D27 -2.43954 -0.02754 -0.06833 -0.22244 -0.29268 -2.73222 D28 2.77447 0.01841 0.05011 0.11955 0.17157 2.94604 D29 -0.33838 0.01265 -0.01046 0.03301 0.02472 -0.31366 Item Value Threshold Converged? Maximum Force 0.080341 0.000450 NO RMS Force 0.020013 0.000300 NO Maximum Displacement 0.631214 0.001800 NO RMS Displacement 0.244570 0.001200 NO Predicted change in Energy=-9.757751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320254 0.304140 0.300908 2 1 0 -5.088240 -0.643637 -0.145922 3 1 0 -6.301319 0.399287 0.729408 4 6 0 -4.456911 1.296636 0.342372 5 1 0 -4.650619 2.253291 0.784691 6 6 0 -2.992442 1.232156 -0.284728 7 6 0 -2.012792 2.079173 0.593634 8 6 0 -0.555892 1.466004 0.850432 9 1 0 -3.251126 1.508069 -1.301946 10 1 0 -2.785909 0.138584 -0.154221 11 1 0 -1.538719 2.891668 -0.534350 12 1 0 -1.767941 3.255524 0.242724 13 6 0 0.507642 2.253323 0.862173 14 1 0 0.370230 3.298336 1.198876 15 1 0 1.647301 2.031893 0.670678 16 1 0 -0.460293 0.548245 0.368428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073205 0.000000 3 H 1.074781 1.823583 0.000000 4 C 1.316104 2.098016 2.087313 0.000000 5 H 2.116989 3.074043 2.482981 1.071614 0.000000 6 C 2.573498 2.816068 3.559608 1.594390 2.221694 7 C 3.765067 4.173609 4.607810 2.578606 2.650462 8 C 4.934678 5.097596 5.844866 3.937608 4.170243 9 H 2.880951 3.056341 3.828769 2.049976 2.620685 10 H 2.580205 2.431598 3.634127 2.092830 2.971647 11 H 4.657570 5.024775 5.521902 3.439274 3.439668 12 H 4.618764 5.136038 5.380192 3.328322 3.099683 13 C 6.170795 6.381421 7.058118 5.082541 5.158843 14 H 6.492547 6.866042 7.289338 5.295440 5.145152 15 H 7.188093 7.293340 8.114765 6.157092 6.302842 16 H 4.866556 4.806561 5.854065 4.066168 4.543049 6 7 8 9 10 6 C 0.000000 7 C 1.564823 0.000000 8 C 2.698157 1.601399 0.000000 9 H 1.085255 2.335135 3.449462 0.000000 10 H 1.120531 2.218757 2.782867 1.846399 0.000000 11 H 2.220271 1.468755 2.217225 2.331499 3.046220 12 H 2.423144 1.251756 2.245162 2.763954 3.302899 13 C 3.822140 2.540675 1.323297 4.400813 4.043842 14 H 4.216366 2.744353 2.082440 4.751146 4.666489 15 H 4.804123 3.661209 2.281798 5.306620 4.890646 16 H 2.702985 2.191965 1.041033 3.391189 2.418568 11 12 13 14 15 11 H 0.000000 12 H 0.888131 0.000000 13 C 2.558389 2.562499 0.000000 14 H 2.610275 2.342612 1.106482 0.000000 15 H 3.513122 3.652984 1.176658 1.874509 0.000000 16 H 2.733065 3.009170 2.021874 2.990387 2.595095 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 3.069569 -0.320719 -0.242217 2 1 0 3.154588 -1.305333 0.176203 3 1 0 3.936487 0.053055 -0.755928 4 6 0 1.967575 0.393159 -0.152117 5 1 0 1.843975 1.375544 -0.561995 6 6 0 0.650904 -0.090037 0.606156 7 6 0 -0.609796 0.470422 -0.132215 8 6 0 -1.861016 -0.517888 -0.281118 9 1 0 0.928757 0.224219 1.607065 10 1 0 0.739961 -1.194717 0.440802 11 1 0 -1.168078 1.093682 1.074894 12 1 0 -1.130023 1.524141 0.298985 13 6 0 -3.094958 -0.057380 -0.152929 14 1 0 -3.285585 0.991845 -0.448042 15 1 0 -4.103587 -0.591256 0.133722 16 1 0 -1.650159 -1.436519 0.160931 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2545200 1.2592136 1.2310496 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 206.4328556363 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011216 -0.003530 0.001853 Ang= 1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721606. 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) = -231.450778587 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0038 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 -0.000992387 0.006932709 0.004325717 2 1 0.001258338 -0.001092133 -0.000352387 3 1 0.000152561 -0.000288769 -0.001406401 4 6 0.025259447 0.002337146 -0.003348154 5 1 -0.008106242 -0.001028959 0.002907280 6 6 -0.056466669 -0.024946183 0.044276539 7 6 0.051166117 0.018827122 -0.036916994 8 6 -0.016293621 0.035836077 -0.058408126 9 1 0.028196631 0.000097881 -0.002640764 10 1 0.012466841 0.025175286 -0.016226322 11 1 -0.002782223 -0.024116612 0.005682746 12 1 -0.027915059 -0.002656682 0.022735865 13 6 0.047666477 0.021995437 0.033889771 14 1 0.003098202 -0.014130707 -0.011368955 15 1 -0.060233581 -0.004693527 0.010860414 16 1 0.003525169 -0.038248086 0.005989772 ------------------------------------------------------------------- Cartesian Forces: Max 0.060233581 RMS 0.024652602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059223802 RMS 0.014092348 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= -8.00D-02 DEPred=-9.76D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 4.0363D+00 2.9912D+00 Trust test= 8.20D-01 RLast= 9.97D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00273 0.00282 0.01364 Eigenvalues --- 0.01741 0.01975 0.02681 0.02682 0.03100 Eigenvalues --- 0.03811 0.04674 0.05577 0.08112 0.08560 Eigenvalues --- 0.10690 0.11609 0.12957 0.13788 0.13950 Eigenvalues --- 0.15496 0.15914 0.16000 0.16003 0.16408 Eigenvalues --- 0.17255 0.19003 0.20221 0.21699 0.23239 Eigenvalues --- 0.26393 0.27597 0.32287 0.33924 0.37150 Eigenvalues --- 0.37228 0.37234 0.38233 0.47370 0.53735 Eigenvalues --- 0.57803 0.69722 RFO step: Lambda=-8.85715011D-02 EMin= 2.35902563D-03 Quartic linear search produced a step of 0.69534. Iteration 1 RMS(Cart)= 0.12702345 RMS(Int)= 0.04615203 Iteration 2 RMS(Cart)= 0.04156808 RMS(Int)= 0.02072736 Iteration 3 RMS(Cart)= 0.00376787 RMS(Int)= 0.02060461 Iteration 4 RMS(Cart)= 0.00018843 RMS(Int)= 0.02060433 Iteration 5 RMS(Cart)= 0.00001691 RMS(Int)= 0.02060433 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.02060433 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.02060433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00138 0.00197 0.00123 0.00320 2.03126 R2 2.03104 -0.00073 -0.00081 -0.00151 -0.00232 2.02872 R3 2.48708 -0.00454 -0.02194 0.01518 -0.00676 2.48032 R4 2.02506 0.00175 0.00373 0.00075 0.00448 2.02954 R5 3.01296 -0.01503 -0.11602 -0.05400 -0.17002 2.84294 R6 2.95709 -0.02045 0.00633 -0.07876 -0.07243 2.88466 R7 2.05083 -0.00422 -0.04872 -0.01420 -0.06292 1.98791 R8 2.11750 -0.02416 -0.01948 -0.02372 -0.04320 2.07430 R9 3.02621 -0.02357 0.00048 -0.07431 -0.07383 2.95238 R10 2.77555 -0.01860 0.01804 -0.05497 -0.03693 2.73861 R11 2.36548 -0.01433 -0.03293 -0.03929 -0.07222 2.29326 R12 2.50067 -0.00543 -0.05730 0.08400 0.02670 2.52737 R13 1.96727 0.03127 -0.08034 0.16994 0.08960 2.05687 R14 2.09095 -0.01719 0.05418 -0.11945 -0.06527 2.02568 R15 2.22356 -0.05922 0.03385 -0.09003 -0.05618 2.16738 A1 2.02808 0.00016 0.00230 -0.00091 0.00140 2.02947 A2 2.13801 -0.00160 -0.01028 -0.00329 -0.01357 2.12444 A3 2.11702 0.00144 0.00795 0.00425 0.01220 2.12922 A4 2.17444 -0.00810 -0.00718 -0.02686 -0.03404 2.14040 A5 2.16475 -0.00098 -0.02526 0.00058 -0.02468 2.14007 A6 1.94387 0.00908 0.03249 0.02625 0.05874 2.00261 A7 1.90961 -0.00669 0.06851 0.01749 0.09148 2.00109 A8 1.71069 0.01893 0.11731 0.09834 0.24088 1.95157 A9 1.73448 0.01233 0.03718 0.08744 0.11791 1.85240 A10 2.13855 -0.01459 -0.15365 -0.08932 -0.27185 1.86670 A11 1.92570 -0.00131 0.02875 -0.02984 -0.03439 1.89131 A12 1.98365 -0.00034 0.00312 -0.01872 -0.08533 1.89832 A13 2.04015 -0.00883 0.21592 -0.11511 0.08443 2.12458 A14 1.64127 -0.00371 0.07943 -0.00904 0.10122 1.74249 A15 2.06438 -0.00191 -0.07250 0.02362 -0.08316 1.98121 A16 1.61213 0.00281 -0.09192 0.00359 -0.10241 1.50972 A17 1.79962 0.02040 0.01134 0.17033 0.17561 1.97522 A18 0.64634 0.01557 -0.01689 0.14729 0.19780 0.84414 A19 2.09994 0.02109 -0.02490 0.06295 -0.00042 2.09952 A20 1.92501 0.00131 0.07594 0.02092 0.05620 1.98121 A21 2.04296 -0.00424 0.11168 0.05486 0.12975 2.17271 A22 2.05421 0.01475 -0.00323 0.01679 0.01036 2.06457 A23 2.29832 -0.02483 -0.03728 -0.04461 -0.08508 2.21324 A24 1.92574 0.01013 0.03729 0.02825 0.06228 1.98802 D1 -3.13470 0.00037 0.00333 0.00253 0.00582 -3.12888 D2 0.02550 0.00045 -0.00044 0.00423 0.00383 0.02933 D3 -0.00696 0.00089 0.00115 0.00738 0.00849 0.00153 D4 -3.12994 0.00098 -0.00262 0.00908 0.00649 -3.12345 D5 -2.55405 -0.00353 -0.05030 -0.01512 -0.05777 -2.61182 D6 1.48270 0.00576 0.04251 0.02461 0.06005 1.54275 D7 -0.53695 -0.00155 0.01391 -0.00123 0.01219 -0.52475 D8 0.60399 -0.00330 -0.05328 -0.01314 -0.05882 0.54518 D9 -1.64244 0.00599 0.03954 0.02659 0.05900 -1.58344 D10 2.62110 -0.00132 0.01094 0.00075 0.01114 2.63224 D11 2.43125 -0.00715 -0.04128 -0.05305 -0.08199 2.34926 D12 -2.19880 -0.00689 -0.10141 -0.06664 -0.12994 -2.32874 D13 -1.68476 0.01278 0.11174 0.11086 0.20612 -1.47864 D14 -1.86950 0.00321 0.10169 0.03623 0.10973 -1.75977 D15 -0.21636 0.00347 0.04156 0.02264 0.06178 -0.15459 D16 0.29767 0.02314 0.25471 0.20014 0.39784 0.69551 D17 0.54014 -0.01761 -0.12506 -0.14996 -0.25611 0.28403 D18 2.19328 -0.01734 -0.18519 -0.16354 -0.30407 1.88921 D19 2.70732 0.00232 0.02796 0.01396 0.03199 2.73931 D20 2.46826 0.01469 0.16745 0.15545 0.32860 2.79686 D21 0.00598 -0.00739 -0.06187 -0.05229 -0.10251 -0.09653 D22 0.79730 0.01824 0.08606 0.17443 0.26459 1.06189 D23 -1.66498 -0.00384 -0.14327 -0.03331 -0.16652 -1.83149 D24 0.17189 0.00596 0.12591 0.06040 0.16757 0.33946 D25 -2.29038 -0.01612 -0.10341 -0.14735 -0.26354 -2.55392 D26 0.52747 -0.01852 -0.10140 -0.16853 -0.27840 0.24907 D27 -2.73222 -0.01679 -0.20351 -0.16098 -0.37242 -3.10464 D28 2.94604 0.00794 0.11930 0.04058 0.16781 3.11384 D29 -0.31366 0.00967 0.01719 0.04814 0.07378 -0.23987 Item Value Threshold Converged? Maximum Force 0.059224 0.000450 NO RMS Force 0.014092 0.000300 NO Maximum Displacement 0.682952 0.001800 NO RMS Displacement 0.156823 0.001200 NO Predicted change in Energy=-6.521037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.276648 0.320105 0.358267 2 1 0 -5.051405 -0.590485 -0.166607 3 1 0 -6.236041 0.367553 0.837670 4 6 0 -4.419394 1.312197 0.418284 5 1 0 -4.624525 2.223674 0.947976 6 6 0 -3.080807 1.269824 -0.267034 7 6 0 -1.982075 2.066282 0.431985 8 6 0 -0.551427 1.477130 0.648825 9 1 0 -3.136180 1.625734 -1.255404 10 1 0 -2.782253 0.213746 -0.288213 11 1 0 -1.423631 2.769016 -0.705782 12 1 0 -1.974038 3.243106 0.135846 13 6 0 0.483182 2.289439 0.890575 14 1 0 0.278387 3.306438 1.160452 15 1 0 1.579243 1.982728 1.032080 16 1 0 -0.459674 0.436206 0.344235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074897 0.000000 3 H 1.073552 1.824767 0.000000 4 C 1.312529 2.088477 2.090082 0.000000 5 H 2.096806 3.056798 2.460556 1.073984 0.000000 6 C 2.472789 2.711843 3.462653 1.504418 2.183837 7 C 3.729447 4.103353 4.598531 2.551344 2.696953 8 C 4.873484 5.018940 5.794969 3.878341 4.151740 9 H 2.981645 3.124931 3.946279 2.132177 2.725360 10 H 2.579003 2.410524 3.635921 2.094270 2.993650 11 H 4.687761 4.973701 5.595405 3.515743 3.643904 12 H 4.415952 4.925249 5.189030 3.128569 2.953621 13 C 6.110423 6.327973 6.988877 5.021286 5.108453 14 H 6.357680 6.734521 7.153950 5.157224 5.025541 15 H 7.086718 7.212750 7.982809 6.067125 6.209014 16 H 4.818394 4.732763 5.797811 4.056135 4.572256 6 7 8 9 10 6 C 0.000000 7 C 1.526494 0.000000 8 C 2.698062 1.562330 0.000000 9 H 1.051957 2.091249 3.213895 0.000000 10 H 1.097672 2.142628 2.729608 1.747694 0.000000 11 H 2.277347 1.449210 2.065108 2.131197 2.923973 12 H 2.298063 1.213539 2.325003 2.429412 3.163867 13 C 3.883515 2.517459 1.337425 4.259755 4.044886 14 H 4.179677 2.679243 2.072854 4.507815 4.585945 15 H 4.889989 3.612490 2.223121 5.253117 4.888263 16 H 2.817607 2.232164 1.088447 3.337291 2.417406 11 12 13 14 15 11 H 0.000000 12 H 1.111777 0.000000 13 C 2.532644 2.741719 0.000000 14 H 2.582347 2.475327 1.071943 0.000000 15 H 3.557480 3.875253 1.146928 1.860353 0.000000 16 H 2.733816 3.196156 2.149869 3.073952 2.649914 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 3.023448 -0.331017 -0.261683 2 1 0 3.104122 -1.274650 0.246698 3 1 0 3.886796 -0.014135 -0.815516 4 6 0 1.924857 0.385745 -0.216072 5 1 0 1.824257 1.324722 -0.727584 6 6 0 0.715180 -0.033686 0.573885 7 6 0 -0.617192 0.435992 -0.004366 8 6 0 -1.844323 -0.523401 -0.125161 9 1 0 0.757523 0.311682 1.566629 10 1 0 0.721241 -1.131315 0.581298 11 1 0 -1.244672 0.942940 1.199578 12 1 0 -0.922021 1.560964 0.333558 13 6 0 -3.079364 -0.026271 -0.252601 14 1 0 -3.186377 1.010868 -0.501507 15 1 0 -4.057065 -0.622592 -0.315421 16 1 0 -1.619443 -1.552664 0.148265 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3496266 1.2858698 1.2589162 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 208.8929161454 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011466 -0.000001 0.000717 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721741. 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) = -231.508675725 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0032 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 -0.005908667 -0.000615833 0.004321095 2 1 -0.000163474 -0.000124153 0.000032913 3 1 0.000022539 0.000007915 -0.000476474 4 6 0.001700261 0.005998268 -0.000549321 5 1 -0.004529784 -0.001078763 0.001085233 6 6 0.009570487 -0.024347291 0.026281331 7 6 0.063729825 0.067284978 -0.085560632 8 6 -0.001688314 0.020971329 -0.008039794 9 1 -0.010549680 0.001783888 -0.022194891 10 1 0.001547885 0.008608152 -0.006323226 11 1 -0.022457218 -0.039057239 0.016564920 12 1 -0.014998819 -0.025291562 0.050560858 13 6 0.024338706 -0.031748895 0.028229644 14 1 0.002306057 0.004621379 -0.003430650 15 1 -0.045559235 0.004847849 -0.011827405 16 1 0.002639431 0.008139976 0.011326397 ------------------------------------------------------------------- Cartesian Forces: Max 0.085560632 RMS 0.024678383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046294276 RMS 0.013491164 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 9 10 DE= -5.79D-02 DEPred=-6.52D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 5.0306D+00 3.4852D+00 Trust test= 8.88D-01 RLast= 1.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00282 0.00371 0.01305 Eigenvalues --- 0.01537 0.01861 0.02138 0.02682 0.02684 Eigenvalues --- 0.03844 0.04915 0.05960 0.08139 0.08722 Eigenvalues --- 0.11590 0.12546 0.12684 0.13824 0.14446 Eigenvalues --- 0.15922 0.15999 0.16002 0.16698 0.17213 Eigenvalues --- 0.17625 0.18621 0.20959 0.22266 0.23454 Eigenvalues --- 0.26786 0.27272 0.32332 0.37149 0.37211 Eigenvalues --- 0.37230 0.37798 0.38692 0.43818 0.52134 Eigenvalues --- 0.55227 0.69713 RFO step: Lambda=-6.38185093D-02 EMin= 2.36748162D-03 Quartic linear search produced a step of 0.30381. Iteration 1 RMS(Cart)= 0.13036820 RMS(Int)= 0.01950866 Iteration 2 RMS(Cart)= 0.02170264 RMS(Int)= 0.00713881 Iteration 3 RMS(Cart)= 0.00042835 RMS(Int)= 0.00713194 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00713194 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00713194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 0.00005 0.00097 0.00168 0.00265 2.03391 R2 2.02872 -0.00023 -0.00071 -0.00101 -0.00171 2.02700 R3 2.48032 0.00433 -0.00205 0.00594 0.00388 2.48420 R4 2.02954 0.00048 0.00136 0.00251 0.00387 2.03341 R5 2.84294 0.01003 -0.05165 0.03224 -0.01941 2.82353 R6 2.88466 0.01008 -0.02201 0.03058 0.00858 2.89323 R7 1.98791 0.02201 -0.01912 0.05131 0.03220 2.02011 R8 2.07430 -0.00774 -0.01312 -0.00647 -0.01960 2.05470 R9 2.95238 -0.01677 -0.02243 -0.01520 -0.03763 2.91474 R10 2.73861 -0.04060 -0.01122 -0.20089 -0.21211 2.52650 R11 2.29326 -0.03696 -0.02194 -0.10828 -0.13022 2.16303 R12 2.52737 -0.02582 0.00811 -0.05377 -0.04566 2.48170 R13 2.05687 -0.01073 0.02722 -0.02053 0.00669 2.06356 R14 2.02568 0.00308 -0.01983 0.03526 0.01543 2.04111 R15 2.16738 -0.04629 -0.01707 -0.08287 -0.09994 2.06744 A1 2.02947 -0.00023 0.00042 -0.00174 -0.00132 2.02815 A2 2.12444 0.00017 -0.00412 0.00025 -0.00388 2.12056 A3 2.12922 0.00006 0.00371 0.00151 0.00522 2.13444 A4 2.14040 -0.00793 -0.01034 -0.04004 -0.05039 2.09001 A5 2.14007 0.00629 -0.00750 0.02609 0.01859 2.15866 A6 2.00261 0.00165 0.01785 0.01399 0.03183 2.03445 A7 2.00109 -0.01113 0.02779 -0.03698 -0.00817 1.99291 A8 1.95157 -0.00452 0.07318 0.00217 0.07809 2.02966 A9 1.85240 0.00761 0.03582 0.04683 0.08092 1.93331 A10 1.86670 0.01282 -0.08259 0.03613 -0.05156 1.81514 A11 1.89131 -0.00030 -0.01045 -0.01020 -0.02718 1.86413 A12 1.89832 -0.00464 -0.02592 -0.04101 -0.08608 1.81224 A13 2.12458 -0.00186 0.02565 0.06104 0.06438 2.18896 A14 1.74249 -0.01552 0.03075 -0.05046 -0.01666 1.72583 A15 1.98121 0.01205 -0.02527 0.05953 0.00912 1.99033 A16 1.50972 0.01565 -0.03111 0.08880 0.05678 1.56650 A17 1.97522 0.00472 0.05335 0.04689 0.07955 2.05478 A18 0.84414 0.02189 0.06009 0.19008 0.25644 1.10058 A19 2.09952 0.02339 -0.00013 0.10603 0.08874 2.18825 A20 1.98121 -0.00611 0.01707 -0.01376 -0.01385 1.96736 A21 2.17271 -0.01472 0.03942 -0.06773 -0.04549 2.12723 A22 2.06457 0.01026 0.00315 0.04690 0.04946 2.11403 A23 2.21324 -0.01367 -0.02585 -0.05632 -0.08275 2.13049 A24 1.98802 0.00456 0.01892 0.02114 0.03948 2.02750 D1 -3.12888 0.00010 0.00177 0.00098 0.00270 -3.12618 D2 0.02933 -0.00008 0.00116 -0.00225 -0.00104 0.02829 D3 0.00153 0.00043 0.00258 0.00324 0.00576 0.00729 D4 -3.12345 0.00025 0.00197 0.00000 0.00202 -3.12142 D5 -2.61182 0.00284 -0.01755 0.01536 -0.00183 -2.61365 D6 1.54275 -0.00229 0.01824 -0.00660 0.01186 1.55461 D7 -0.52475 0.00113 0.00370 0.01308 0.01632 -0.50844 D8 0.54518 0.00277 -0.01787 0.01285 -0.00473 0.54044 D9 -1.58344 -0.00236 0.01793 -0.00911 0.00896 -1.57448 D10 2.63224 0.00105 0.00339 0.01057 0.01341 2.64566 D11 2.34926 -0.00970 -0.02491 -0.11609 -0.13727 2.21199 D12 -2.32874 -0.00110 -0.03948 -0.02989 -0.06565 -2.39439 D13 -1.47864 0.01455 0.06262 0.14884 0.20787 -1.27077 D14 -1.75977 -0.01335 0.03334 -0.11093 -0.08155 -1.84132 D15 -0.15459 -0.00475 0.01877 -0.02473 -0.00993 -0.16452 D16 0.69551 0.01090 0.12087 0.15400 0.26360 0.95911 D17 0.28403 -0.01216 -0.07781 -0.14510 -0.21536 0.06867 D18 1.88921 -0.00357 -0.09238 -0.05890 -0.14374 1.74547 D19 2.73931 0.01209 0.00972 0.11983 0.12979 2.86910 D20 2.79686 0.01229 0.09983 0.16258 0.26940 3.06626 D21 -0.09653 0.00432 -0.03114 0.07373 0.04913 -0.04740 D22 1.06189 0.02097 0.08039 0.16472 0.24605 1.30794 D23 -1.83149 0.01301 -0.05059 0.07586 0.02578 -1.80571 D24 0.33946 -0.01449 0.05091 -0.10596 -0.06233 0.27713 D25 -2.55392 -0.02245 -0.08007 -0.19482 -0.28260 -2.83652 D26 0.24907 -0.00922 -0.08458 -0.08616 -0.17067 0.07840 D27 -3.10464 -0.00148 -0.11314 -0.01168 -0.12468 3.05386 D28 3.11384 0.00182 0.05098 0.02497 0.07580 -3.09354 D29 -0.23987 0.00956 0.02242 0.09945 0.12179 -0.11808 Item Value Threshold Converged? Maximum Force 0.046294 0.000450 NO RMS Force 0.013491 0.000300 NO Maximum Displacement 0.458604 0.001800 NO RMS Displacement 0.139923 0.001200 NO Predicted change in Energy=-4.988992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.232632 0.325002 0.450254 2 1 0 -5.058614 -0.590455 -0.088336 3 1 0 -6.145217 0.378252 1.011430 4 6 0 -4.366031 1.313135 0.423281 5 1 0 -4.561881 2.210519 0.983811 6 6 0 -3.098298 1.282138 -0.366886 7 6 0 -1.956076 2.095588 0.247677 8 6 0 -0.540720 1.562255 0.549949 9 1 0 -3.158348 1.639518 -1.372581 10 1 0 -2.735815 0.262696 -0.474452 11 1 0 -1.493748 2.675413 -0.864766 12 1 0 -2.090561 3.228839 0.159181 13 6 0 0.461707 2.279985 1.002341 14 1 0 0.330003 3.318958 1.266577 15 1 0 1.421360 1.830783 1.274763 16 1 0 -0.432416 0.500065 0.320914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076301 0.000000 3 H 1.072645 1.824441 0.000000 4 C 1.314584 2.089277 2.094142 0.000000 5 H 2.071174 3.040016 2.421759 1.076033 0.000000 6 C 2.477742 2.725258 3.464171 1.494146 2.197350 7 C 3.729856 4.117460 4.591456 2.539872 2.710225 8 C 4.853326 5.045091 5.746758 3.835507 4.096123 9 H 3.058321 3.198918 4.024386 2.188640 2.801523 10 H 2.663280 2.504466 3.720917 2.137043 3.042213 11 H 4.607923 4.896632 5.516632 3.429996 3.612036 12 H 4.288310 4.843306 5.029156 2.986207 2.797215 13 C 6.045846 6.316878 6.875182 4.957536 5.024103 14 H 6.369699 6.793858 7.116273 5.175636 5.023856 15 H 6.871885 7.050567 7.709234 5.872553 6.002335 16 H 4.805148 4.770579 5.755671 4.018070 4.518580 6 7 8 9 10 6 C 0.000000 7 C 1.531032 0.000000 8 C 2.731348 1.542416 0.000000 9 H 1.068995 2.068501 3.248703 0.000000 10 H 1.087302 2.118715 2.748944 1.697295 0.000000 11 H 2.182586 1.336964 2.036861 2.025302 2.741583 12 H 2.254313 1.144628 2.309157 2.452021 3.100942 13 C 3.942603 2.539527 1.313261 4.376672 4.058881 14 H 4.309303 2.785849 2.087515 4.685539 4.665957 15 H 4.839766 3.540072 2.108843 5.293274 4.775013 16 H 2.862103 2.207396 1.091986 3.405434 2.448386 11 12 13 14 15 11 H 0.000000 12 H 1.308026 0.000000 13 C 2.732445 2.850494 0.000000 14 H 2.877993 2.663377 1.080107 0.000000 15 H 3.713333 3.941151 1.094043 1.845479 0.000000 16 H 2.695255 3.197156 2.105211 3.069482 2.473282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984740 -0.387956 -0.317588 2 1 0 3.120089 -1.236803 0.330149 3 1 0 3.793321 -0.169891 -0.987820 4 6 0 1.883756 0.329754 -0.288287 5 1 0 1.772372 1.164207 -0.958458 6 6 0 0.749507 0.069278 0.648785 7 6 0 -0.623346 0.461873 0.096333 8 6 0 -1.855904 -0.462657 0.024978 9 1 0 0.796626 0.560162 1.597238 10 1 0 0.695338 -0.986094 0.904675 11 1 0 -1.128265 1.040989 1.190479 12 1 0 -0.801549 1.591589 0.049852 13 6 0 -3.054114 -0.102891 -0.374416 14 1 0 -3.239983 0.889170 -0.758993 15 1 0 -3.871469 -0.822367 -0.480322 16 1 0 -1.644316 -1.475370 0.374374 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7348407 1.2967167 1.2850177 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 209.6926926866 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= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997693 0.067850 -0.002193 0.000574 Ang= 7.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721959. 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) = -231.569808172 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0027 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 -0.001204237 -0.003577780 0.000663408 2 1 -0.000775879 0.000607971 0.000414511 3 1 0.000012210 0.000488431 0.000446535 4 6 -0.008840201 0.000849152 -0.000597310 5 1 0.000902052 0.000222205 -0.001494528 6 6 0.024124155 -0.016081625 0.013175391 7 6 0.068360344 0.088911117 -0.120735190 8 6 -0.031045053 -0.013709475 0.015886483 9 1 -0.021374295 0.002642593 -0.006900392 10 1 -0.004764722 -0.002184296 0.002270469 11 1 -0.012686636 -0.047182410 0.023511389 12 1 -0.015324342 -0.022277062 0.062722108 13 6 0.010993122 -0.003258794 0.019936268 14 1 0.001976373 -0.003444078 -0.002055466 15 1 -0.011204408 0.006721102 -0.011615045 16 1 0.000851517 0.011272946 0.004371371 ------------------------------------------------------------------- Cartesian Forces: Max 0.120735190 RMS 0.028439569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044412542 RMS 0.011574730 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 10 11 DE= -6.11D-02 DEPred=-4.99D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-01 DXNew= 5.0454D+00 2.5426D+00 Trust test= 1.23D+00 RLast= 8.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00238 0.00280 0.00324 0.00550 Eigenvalues --- 0.01251 0.01869 0.01955 0.02682 0.02685 Eigenvalues --- 0.03760 0.04466 0.05523 0.08065 0.09074 Eigenvalues --- 0.12053 0.12434 0.12979 0.13994 0.15074 Eigenvalues --- 0.15692 0.15999 0.16003 0.16117 0.16960 Eigenvalues --- 0.17958 0.19928 0.20693 0.22369 0.23402 Eigenvalues --- 0.26324 0.27140 0.32590 0.35422 0.37217 Eigenvalues --- 0.37229 0.37242 0.40234 0.48709 0.53736 Eigenvalues --- 0.58730 0.70988 RFO step: Lambda=-4.69290972D-02 EMin= 2.15469293D-03 Quartic linear search produced a step of 0.91477. Iteration 1 RMS(Cart)= 0.14179851 RMS(Int)= 0.04547139 Iteration 2 RMS(Cart)= 0.03313535 RMS(Int)= 0.01205665 Iteration 3 RMS(Cart)= 0.00453612 RMS(Int)= 0.01114768 Iteration 4 RMS(Cart)= 0.00001339 RMS(Int)= 0.01114767 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.01114767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00085 0.00243 -0.00121 0.00122 2.03513 R2 2.02700 0.00025 -0.00157 0.00026 -0.00131 2.02570 R3 2.48420 0.00319 0.00355 0.00171 0.00526 2.48946 R4 2.03341 -0.00076 0.00354 -0.00050 0.00305 2.03645 R5 2.82353 0.00808 -0.01776 0.02333 0.00558 2.82910 R6 2.89323 0.01474 0.00785 0.03911 0.04696 2.94019 R7 2.02011 0.00858 0.02945 0.01329 0.04274 2.06285 R8 2.05470 0.00023 -0.01793 -0.03061 -0.04854 2.00616 R9 2.91474 -0.02005 -0.03442 -0.06074 -0.09517 2.81958 R10 2.52650 -0.04441 -0.19404 -0.22139 -0.41542 2.11107 R11 2.16303 -0.02510 -0.11912 -0.08029 -0.19942 1.96362 R12 2.48170 0.00352 -0.04177 0.02246 -0.01931 2.46240 R13 2.06356 -0.01180 0.00612 -0.03083 -0.02471 2.03884 R14 2.04111 -0.00406 0.01411 -0.04903 -0.03492 2.00619 R15 2.06744 -0.01548 -0.09142 -0.08181 -0.17323 1.89421 A1 2.02815 0.00000 -0.00121 0.00172 0.00051 2.02867 A2 2.12056 0.00120 -0.00355 0.00428 0.00073 2.12130 A3 2.13444 -0.00120 0.00477 -0.00601 -0.00123 2.13321 A4 2.09001 -0.00053 -0.04609 -0.00012 -0.04622 2.04380 A5 2.15866 0.00382 0.01701 0.00976 0.02677 2.18543 A6 2.03445 -0.00329 0.02912 -0.00964 0.01948 2.05393 A7 1.99291 -0.00449 -0.00748 -0.03523 -0.04196 1.95095 A8 2.02966 -0.01331 0.07144 -0.09092 -0.01926 2.01040 A9 1.93331 -0.00116 0.07402 -0.03406 0.03985 1.97317 A10 1.81514 0.01636 -0.04717 0.09942 0.05152 1.86666 A11 1.86413 0.00280 -0.02486 0.03685 0.01130 1.87543 A12 1.81224 0.00199 -0.07874 0.04447 -0.03836 1.77388 A13 2.18896 -0.00790 0.05889 -0.03489 -0.02653 2.16243 A14 1.72583 -0.00725 -0.01524 -0.02230 -0.03645 1.68938 A15 1.99033 0.01436 0.00834 0.07625 0.03309 2.02343 A16 1.56650 0.00830 0.05194 0.02036 0.07448 1.64098 A17 2.05478 0.00217 0.07277 0.01225 0.03255 2.08733 A18 1.10058 0.02768 0.23459 0.17930 0.40654 1.50712 A19 2.18825 0.00303 0.08117 0.01197 0.08473 2.27298 A20 1.96736 0.00096 -0.01267 0.01541 -0.00583 1.96153 A21 2.12723 -0.00400 -0.04161 -0.03023 -0.08007 2.04716 A22 2.11403 0.00253 0.04525 0.01409 0.05775 2.17178 A23 2.13049 -0.00151 -0.07569 -0.01735 -0.09463 2.03586 A24 2.02750 0.00011 0.03611 0.01213 0.04666 2.07416 D1 -3.12618 -0.00010 0.00247 -0.00224 0.00015 -3.12603 D2 0.02829 -0.00035 -0.00095 -0.00223 -0.00309 0.02520 D3 0.00729 -0.00002 0.00527 -0.00275 0.00244 0.00973 D4 -3.12142 -0.00027 0.00185 -0.00274 -0.00080 -3.12222 D5 -2.61365 0.00349 -0.00167 0.01414 0.01264 -2.60101 D6 1.55461 -0.00443 0.01085 -0.01891 -0.00762 1.54699 D7 -0.50844 0.00310 0.01493 0.01189 0.02637 -0.48207 D8 0.54044 0.00323 -0.00433 0.01409 0.00983 0.55027 D9 -1.57448 -0.00469 0.00819 -0.01896 -0.01043 -1.58492 D10 2.64566 0.00284 0.01227 0.01184 0.02356 2.66921 D11 2.21199 -0.01041 -0.12557 -0.06584 -0.18676 2.02523 D12 -2.39439 -0.00719 -0.06005 -0.06485 -0.12686 -2.52126 D13 -1.27077 0.01952 0.19016 0.11915 0.30699 -0.96378 D14 -1.84132 -0.01798 -0.07460 -0.13001 -0.20119 -2.04251 D15 -0.16452 -0.01476 -0.00908 -0.12903 -0.14129 -0.30581 D16 0.95911 0.01195 0.24113 0.05498 0.29256 1.25167 D17 0.06867 -0.00806 -0.19700 -0.02646 -0.21795 -0.14928 D18 1.74547 -0.00484 -0.13149 -0.02547 -0.15806 1.58742 D19 2.86910 0.02187 0.11873 0.15853 0.27579 -3.13829 D20 3.06626 0.01068 0.24644 -0.01728 0.23270 -2.98423 D21 -0.04740 0.01089 0.04494 0.09830 0.14292 0.09552 D22 1.30794 0.01465 0.22508 0.00007 0.22893 1.53687 D23 -1.80571 0.01487 0.02358 0.11565 0.13915 -1.66656 D24 0.27713 -0.02226 -0.05701 -0.21907 -0.27761 -0.00048 D25 -2.83652 -0.02205 -0.25851 -0.10350 -0.36740 3.07927 D26 0.07840 -0.00120 -0.15612 0.08757 -0.06560 0.01280 D27 3.05386 0.00715 -0.11405 0.15427 0.04325 3.09711 D28 -3.09354 -0.00134 0.06934 -0.03722 0.02910 -3.06444 D29 -0.11808 0.00701 0.11141 0.02948 0.13795 0.01987 Item Value Threshold Converged? Maximum Force 0.044413 0.000450 NO RMS Force 0.011575 0.000300 NO Maximum Displacement 0.471099 0.001800 NO RMS Displacement 0.155791 0.001200 NO Predicted change in Energy=-8.381590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.126791 0.333085 0.546255 2 1 0 -4.991426 -0.609217 0.042715 3 1 0 -5.985695 0.411060 1.182876 4 6 0 -4.276724 1.327056 0.388579 5 1 0 -4.473302 2.232999 0.938073 6 6 0 -3.071586 1.299753 -0.499224 7 6 0 -1.923071 2.188655 0.058930 8 6 0 -0.599751 1.658687 0.499597 9 1 0 -3.246313 1.615342 -1.529512 10 1 0 -2.679528 0.322998 -0.638037 11 1 0 -1.540028 2.544890 -0.928165 12 1 0 -2.167088 3.180936 0.247511 13 6 0 0.379328 2.251685 1.122238 14 1 0 0.365337 3.266359 1.434169 15 1 0 1.172066 1.684715 1.356460 16 1 0 -0.492712 0.603687 0.300692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 H 1.071953 1.824693 0.000000 4 C 1.317366 2.092743 2.095361 0.000000 5 H 2.047009 3.024617 2.380487 1.077646 0.000000 6 C 2.500268 2.761096 3.480124 1.497096 2.213951 7 C 3.734227 4.152488 4.574714 2.527985 2.697877 8 C 4.717361 4.963763 5.570623 3.693567 3.940368 9 H 3.080453 3.235117 4.038757 2.196344 2.824178 10 H 2.718777 2.584051 3.775476 2.147815 3.057753 11 H 4.464400 4.775265 5.364111 3.272070 3.490590 12 H 4.118173 4.731183 4.809249 2.811999 2.587293 13 C 5.859192 6.180221 6.626091 4.803334 4.856159 14 H 6.289354 6.756564 6.967890 5.138375 4.972563 15 H 6.492991 6.706466 7.272267 5.545631 5.687341 16 H 4.648464 4.666489 5.566706 3.853535 4.348104 6 7 8 9 10 6 C 0.000000 7 C 1.555882 0.000000 8 C 2.690064 1.492055 0.000000 9 H 1.091613 2.145415 3.335185 0.000000 10 H 1.061616 2.130414 2.720983 1.669170 0.000000 11 H 2.019908 1.117131 1.925611 2.033984 2.513850 12 H 2.216886 1.039100 2.199394 2.602619 3.035556 13 C 3.929901 2.536856 1.303044 4.536738 4.021816 14 H 4.406585 2.879157 2.095097 4.955127 4.714724 15 H 4.647617 3.393731 1.968305 5.277852 4.546105 16 H 2.788362 2.148604 1.078910 3.457660 2.396281 11 12 13 14 15 11 H 0.000000 12 H 1.476474 0.000000 13 C 2.823836 2.848313 0.000000 14 H 3.119544 2.797969 1.061631 0.000000 15 H 3.648954 3.823400 1.002371 1.777202 0.000000 16 H 2.524922 3.073854 2.037472 3.018418 2.248278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888976 -0.605022 0.063911 2 1 0 3.078052 -0.643409 1.123432 3 1 0 3.624751 -1.064726 -0.565685 4 6 0 1.808685 -0.029325 -0.422912 5 1 0 1.684008 -0.044951 -1.493207 6 6 0 0.752252 0.651606 0.390465 7 6 0 -0.650608 0.536315 -0.272455 8 6 0 -1.802135 -0.190278 0.337689 9 1 0 0.926479 1.711626 0.584428 10 1 0 0.671763 0.264080 1.375541 11 1 0 -1.023857 1.544299 0.031907 12 1 0 -0.720435 0.879176 -1.250872 13 6 0 -2.964785 -0.497367 -0.164174 14 1 0 -3.272060 -0.264647 -1.153357 15 1 0 -3.580248 -1.030323 0.420558 16 1 0 -1.582765 -0.546708 1.332114 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7179150 1.3731067 1.3436796 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 212.4897987332 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= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898746 0.438460 -0.002890 0.000060 Ang= 52.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722254. 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) = -231.632715325 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0003 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 0.003435399 -0.004520547 -0.002830409 2 1 -0.001023030 0.000813171 0.000590032 3 1 -0.000122222 0.000490360 0.001018932 4 6 -0.016608885 -0.005619019 0.001377036 5 1 0.004771742 0.001853666 -0.004144741 6 6 0.011837508 0.009383853 0.015084603 7 6 0.040129719 0.014153134 -0.104575974 8 6 -0.031481632 -0.031589577 0.028319388 9 1 -0.012980963 0.006976814 0.009613872 10 1 0.001591527 -0.021166003 0.006143082 11 1 0.002445926 -0.008362330 -0.005867865 12 1 -0.021987680 0.026581622 0.050136933 13 6 -0.039532407 0.029911332 -0.008542516 14 1 -0.001014960 0.008721218 0.002239187 15 1 0.058728611 -0.028500862 0.015249850 16 1 0.001811346 0.000873169 -0.003811410 ------------------------------------------------------------------- Cartesian Forces: Max 0.104575974 RMS 0.024206958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066130565 RMS 0.012556457 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 12 DE= -6.29D-02 DEPred=-8.38D-02 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 5.0454D+00 3.4209D+00 Trust test= 7.51D-01 RLast= 1.14D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00249 0.00268 0.00287 0.01210 Eigenvalues --- 0.01312 0.01874 0.02128 0.02682 0.02685 Eigenvalues --- 0.03882 0.04772 0.05906 0.07474 0.08504 Eigenvalues --- 0.11890 0.12246 0.13192 0.13983 0.15077 Eigenvalues --- 0.15905 0.16000 0.16008 0.16137 0.16883 Eigenvalues --- 0.18072 0.19350 0.20726 0.22495 0.23706 Eigenvalues --- 0.26719 0.27120 0.34079 0.36092 0.37215 Eigenvalues --- 0.37229 0.37244 0.40545 0.49222 0.54535 Eigenvalues --- 0.63372 0.72646 RFO step: Lambda=-3.98251466D-02 EMin= 2.37168099D-03 Quartic linear search produced a step of 0.12077. Iteration 1 RMS(Cart)= 0.12562163 RMS(Int)= 0.01202058 Iteration 2 RMS(Cart)= 0.02658157 RMS(Int)= 0.00570358 Iteration 3 RMS(Cart)= 0.00032621 RMS(Int)= 0.00570077 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00570077 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00570077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 -0.00112 0.00015 -0.00187 -0.00172 2.03341 R2 2.02570 0.00074 -0.00016 0.00128 0.00112 2.02682 R3 2.48946 0.00080 0.00063 0.00645 0.00709 2.49655 R4 2.03645 -0.00143 0.00037 -0.00185 -0.00148 2.03497 R5 2.82910 0.00519 0.00067 0.01183 0.01250 2.84161 R6 2.94019 0.00382 0.00567 -0.00655 -0.00088 2.93931 R7 2.06285 -0.00498 0.00516 -0.01381 -0.00865 2.05420 R8 2.00616 0.01926 -0.00586 0.05625 0.05039 2.05655 R9 2.81958 0.00700 -0.01149 0.00216 -0.00933 2.81025 R10 2.11107 0.00336 -0.05017 0.04932 -0.00085 2.11022 R11 1.96362 0.03965 -0.02408 0.09629 0.07221 2.03582 R12 2.46240 0.02255 -0.00233 0.00834 0.00600 2.46840 R13 2.03884 0.00003 -0.00298 0.00439 0.00141 2.04025 R14 2.00619 0.00901 -0.00422 0.05231 0.04809 2.05428 R15 1.89421 0.06613 -0.02092 0.09321 0.07229 1.96650 A1 2.02867 -0.00011 0.00006 -0.00094 -0.00088 2.02779 A2 2.12130 0.00157 0.00009 0.00408 0.00417 2.12547 A3 2.13321 -0.00146 -0.00015 -0.00314 -0.00329 2.12991 A4 2.04380 0.00642 -0.00558 0.01654 0.01095 2.05475 A5 2.18543 0.00003 0.00323 -0.00172 0.00151 2.18693 A6 2.05393 -0.00646 0.00235 -0.01478 -0.01243 2.04150 A7 1.95095 0.01162 -0.00507 0.02404 0.01910 1.97005 A8 2.01040 -0.01159 -0.00233 -0.04718 -0.04952 1.96088 A9 1.97317 -0.00849 0.00481 -0.01626 -0.01164 1.96153 A10 1.86666 0.00142 0.00622 0.00850 0.01481 1.88148 A11 1.87543 -0.00050 0.00137 0.00560 0.00697 1.88240 A12 1.77388 0.00779 -0.00463 0.02851 0.02338 1.79726 A13 2.16243 -0.01336 -0.00320 -0.06379 -0.08916 2.07327 A14 1.68938 0.00508 -0.00440 0.05379 0.05522 1.74460 A15 2.02343 0.00744 0.00400 0.02524 0.00138 2.02481 A16 1.64098 0.00853 0.00899 0.13945 0.15464 1.79562 A17 2.08733 0.00223 0.00393 -0.00305 -0.02595 2.06137 A18 1.50712 0.01198 0.04910 0.08223 0.12915 1.63627 A19 2.27298 -0.01237 0.01023 -0.00844 0.00010 2.27308 A20 1.96153 0.00645 -0.00070 -0.00887 -0.01127 1.95025 A21 2.04716 0.00608 -0.00967 0.01246 0.00106 2.04822 A22 2.17178 -0.00745 0.00697 -0.00765 -0.00155 2.17023 A23 2.03586 0.01315 -0.01143 0.02473 0.01242 2.04828 A24 2.07416 -0.00548 0.00564 -0.01431 -0.00955 2.06461 D1 -3.12603 -0.00018 0.00002 0.00067 0.00070 -3.12533 D2 0.02520 -0.00046 -0.00037 -0.00382 -0.00421 0.02099 D3 0.00973 -0.00033 0.00029 0.00012 0.00042 0.01016 D4 -3.12222 -0.00061 -0.00010 -0.00438 -0.00449 -3.12671 D5 -2.60101 0.00108 0.00153 0.01135 0.01288 -2.58813 D6 1.54699 -0.00132 -0.00092 0.01680 0.01604 1.56303 D7 -0.48207 0.00288 0.00318 0.02469 0.02768 -0.45439 D8 0.55027 0.00073 0.00119 0.00667 0.00788 0.55816 D9 -1.58492 -0.00166 -0.00126 0.01212 0.01104 -1.57387 D10 2.66921 0.00254 0.00284 0.02001 0.02268 2.69189 D11 2.02523 -0.01313 -0.02255 -0.17507 -0.19474 1.83050 D12 -2.52126 -0.00221 -0.01532 0.01889 0.00201 -2.51925 D13 -0.96378 0.01448 0.03707 0.13971 0.17562 -0.78816 D14 -2.04251 -0.01894 -0.02430 -0.21262 -0.23416 -2.27666 D15 -0.30581 -0.00802 -0.01706 -0.01866 -0.03741 -0.34322 D16 1.25167 0.00867 0.03533 0.10216 0.13620 1.38786 D17 -0.14928 -0.00971 -0.02632 -0.17429 -0.19776 -0.34704 D18 1.58742 0.00121 -0.01909 0.01967 -0.00101 1.58640 D19 -3.13829 0.01790 0.03331 0.14049 0.17259 -2.96570 D20 -2.98423 0.01172 0.02810 0.22658 0.24898 -2.73525 D21 0.09552 0.01531 0.01726 0.12844 0.14015 0.23568 D22 1.53687 0.00225 0.02765 0.07641 0.10599 1.64286 D23 -1.66656 0.00584 0.01681 -0.02173 -0.00284 -1.66940 D24 -0.00048 -0.01648 -0.03353 -0.09702 -0.12701 -0.12749 D25 3.07927 -0.01289 -0.04437 -0.19516 -0.23584 2.84343 D26 0.01280 0.00169 -0.00792 -0.08925 -0.09717 -0.08436 D27 3.09711 0.00613 0.00522 -0.03216 -0.02694 3.07017 D28 -3.06444 -0.00201 0.00351 0.01353 0.01705 -3.04739 D29 0.01987 0.00243 0.01666 0.07062 0.08728 0.10715 Item Value Threshold Converged? Maximum Force 0.066131 0.000450 NO RMS Force 0.012556 0.000300 NO Maximum Displacement 0.379483 0.001800 NO RMS Displacement 0.146677 0.001200 NO Predicted change in Energy=-2.965905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.002316 0.320957 0.635246 2 1 0 -4.863723 -0.632751 0.156620 3 1 0 -5.820717 0.389807 1.325055 4 6 0 -4.204234 1.344881 0.390313 5 1 0 -4.393382 2.264809 0.917179 6 6 0 -3.049610 1.335695 -0.572969 7 6 0 -1.886458 2.269262 -0.131547 8 6 0 -0.654285 1.659325 0.435240 9 1 0 -3.346753 1.627069 -1.577189 10 1 0 -2.639710 0.338214 -0.719163 11 1 0 -1.545600 2.637941 -1.128979 12 1 0 -2.171883 3.249561 0.212171 13 6 0 0.254123 2.169406 1.223165 14 1 0 0.275473 3.208219 1.542778 15 1 0 1.010560 1.535930 1.553941 16 1 0 -0.618770 0.594366 0.261295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 H 1.072547 1.823925 0.000000 4 C 1.321116 2.097753 2.097361 0.000000 5 H 2.056416 3.032412 2.391501 1.076862 0.000000 6 C 2.510485 2.774542 3.489446 1.503713 2.211225 7 C 3.753990 4.167593 4.597003 2.549295 2.717447 8 C 4.553746 4.801105 5.394021 3.564131 3.818340 9 H 3.056417 3.227084 4.009280 2.164709 2.779211 10 H 2.723349 2.579923 3.781573 2.166114 3.076483 11 H 4.519932 4.833232 5.417842 3.323941 3.526450 12 H 4.094760 4.724556 4.767671 2.791055 2.530184 13 C 5.602907 5.931438 6.330958 4.609819 4.658544 14 H 6.083991 6.563979 6.719701 4.986780 4.804124 15 H 6.202808 6.415831 6.930535 5.346457 5.489929 16 H 4.407955 4.420000 5.313537 3.665443 4.179505 6 7 8 9 10 6 C 0.000000 7 C 1.555418 0.000000 8 C 2.618932 1.487118 0.000000 9 H 1.087037 2.152848 3.361591 0.000000 10 H 1.088282 2.154443 2.649508 1.702135 0.000000 11 H 2.065681 1.116682 2.049125 2.113506 2.579490 12 H 2.247161 1.077310 2.209460 2.686002 3.092278 13 C 3.851730 2.535212 1.306222 4.593737 3.937026 14 H 4.363360 2.891185 2.119001 5.035350 4.674569 15 H 4.587899 3.430941 2.009584 5.366419 4.463854 16 H 2.674799 2.136968 1.079655 3.447954 2.260776 11 12 13 14 15 11 H 0.000000 12 H 1.601559 0.000000 13 C 2.998518 2.841540 0.000000 14 H 3.283262 2.785997 1.087079 0.000000 15 H 3.866063 3.855492 1.040626 1.826754 0.000000 16 H 2.639711 3.076465 2.041541 3.045340 2.283022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775390 -0.699077 0.081436 2 1 0 2.967213 -0.714709 1.140119 3 1 0 3.468791 -1.239242 -0.533198 4 6 0 1.740215 -0.056014 -0.428691 5 1 0 1.601792 -0.096063 -1.495868 6 6 0 0.735336 0.737275 0.360019 7 6 0 -0.686018 0.710456 -0.271136 8 6 0 -1.734485 -0.133806 0.360890 9 1 0 1.028345 1.777754 0.474914 10 1 0 0.650189 0.392369 1.388682 11 1 0 -1.023433 1.747561 -0.031253 12 1 0 -0.733058 0.865604 -1.336177 13 6 0 -2.822655 -0.648407 -0.146345 14 1 0 -3.176460 -0.460838 -1.156978 15 1 0 -3.389087 -1.269325 0.467265 16 1 0 -1.440986 -0.465669 1.345461 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5737420 1.4825935 1.4108993 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 212.8861997096 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= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.021813 -0.002117 -0.000938 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722281. 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) = -231.664432521 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0014 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 0.005673703 0.001071335 -0.002752480 2 1 -0.000303433 0.000534470 0.000336693 3 1 -0.000099760 0.000640278 0.000383101 4 6 -0.011765655 -0.009775030 0.004381254 5 1 0.002699637 0.001688079 -0.003386760 6 6 0.009720081 -0.002491592 0.008720085 7 6 0.017890452 0.032126096 -0.075145307 8 6 -0.028120922 -0.024626458 0.022521378 9 1 -0.007509969 0.006004135 0.005529690 10 1 -0.004080832 -0.001162237 0.006516824 11 1 0.004689119 -0.008381730 0.005991619 12 1 -0.009418971 -0.005205136 0.027467668 13 6 -0.008424410 0.027340477 -0.003828157 14 1 -0.001373406 -0.009482497 -0.002750390 15 1 0.024255159 -0.009947617 0.011538825 16 1 0.006169207 0.001667427 -0.005524045 ------------------------------------------------------------------- Cartesian Forces: Max 0.075145307 RMS 0.016074763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027354542 RMS 0.006913869 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 12 13 DE= -3.17D-02 DEPred=-2.97D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 5.0454D+00 2.0556D+00 Trust test= 1.07D+00 RLast= 6.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00247 0.00267 0.00290 0.01224 Eigenvalues --- 0.01731 0.01966 0.02140 0.02682 0.02685 Eigenvalues --- 0.03818 0.04187 0.06163 0.07386 0.09041 Eigenvalues --- 0.11183 0.12221 0.12942 0.14067 0.14365 Eigenvalues --- 0.15995 0.16000 0.16011 0.16438 0.17005 Eigenvalues --- 0.18450 0.19544 0.20817 0.22731 0.24363 Eigenvalues --- 0.26738 0.27742 0.34417 0.35123 0.37214 Eigenvalues --- 0.37229 0.37241 0.40364 0.46202 0.52158 Eigenvalues --- 0.56309 0.69225 RFO step: Lambda=-2.19163396D-02 EMin= 2.36919725D-03 Quartic linear search produced a step of 0.97759. Iteration 1 RMS(Cart)= 0.16587670 RMS(Int)= 0.04804541 Iteration 2 RMS(Cart)= 0.10985940 RMS(Int)= 0.02005014 Iteration 3 RMS(Cart)= 0.00843169 RMS(Int)= 0.01982030 Iteration 4 RMS(Cart)= 0.00024648 RMS(Int)= 0.01982008 Iteration 5 RMS(Cart)= 0.00002341 RMS(Int)= 0.01982008 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.01982008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00066 -0.00168 0.00044 -0.00124 2.03217 R2 2.02682 0.00036 0.00110 0.00019 0.00128 2.02810 R3 2.49655 -0.00530 0.00693 -0.02181 -0.01489 2.48166 R4 2.03497 -0.00069 -0.00145 0.00241 0.00096 2.03594 R5 2.84161 0.00221 0.01222 -0.00047 0.01176 2.85336 R6 2.93931 0.00073 -0.00086 -0.01551 -0.01637 2.92295 R7 2.05420 -0.00145 -0.00845 0.01097 0.00252 2.05672 R8 2.05655 -0.00135 0.04926 -0.09174 -0.04247 2.01408 R9 2.81025 0.00833 -0.00912 0.01081 0.00169 2.81193 R10 2.11022 -0.00669 -0.00083 -0.09498 -0.09581 2.01441 R11 2.03582 0.00652 0.07059 -0.04118 0.02940 2.06523 R12 2.46840 0.01614 0.00587 -0.02498 -0.01911 2.44929 R13 2.04025 -0.00055 0.00138 -0.02280 -0.02143 2.01883 R14 2.05428 -0.00990 0.04701 -0.18566 -0.13865 1.91563 R15 1.96650 0.02735 0.07067 0.00652 0.07719 2.04368 A1 2.02779 0.00030 -0.00086 0.00255 0.00169 2.02948 A2 2.12547 0.00073 0.00408 -0.00202 0.00205 2.12752 A3 2.12991 -0.00103 -0.00322 -0.00051 -0.00373 2.12618 A4 2.05475 0.00471 0.01071 0.00393 0.01463 2.06937 A5 2.18693 -0.00047 0.00147 -0.00443 -0.00296 2.18398 A6 2.04150 -0.00424 -0.01215 0.00046 -0.01169 2.02981 A7 1.97005 0.00661 0.01868 0.00359 0.02247 1.99252 A8 1.96088 -0.00593 -0.04841 0.01567 -0.03281 1.92807 A9 1.96153 -0.00657 -0.01138 -0.01385 -0.02555 1.93598 A10 1.88148 0.00034 0.01448 -0.02558 -0.01089 1.87059 A11 1.88240 0.00057 0.00682 -0.00103 0.00590 1.88830 A12 1.79726 0.00513 0.02286 0.02151 0.04373 1.84099 A13 2.07327 -0.00678 -0.08716 -0.01883 -0.15900 1.91427 A14 1.74460 0.00913 0.05398 0.09688 0.16485 1.90945 A15 2.02481 -0.00134 0.00135 -0.07609 -0.16284 1.86197 A16 1.79562 0.00142 0.15117 0.04069 0.20502 2.00064 A17 2.06137 -0.00124 -0.02537 -0.01892 -0.14382 1.91755 A18 1.63627 0.00793 0.12626 0.07944 0.21801 1.85428 A19 2.27308 -0.01331 0.00010 -0.02648 -0.02798 2.24510 A20 1.95025 0.00941 -0.01102 0.04321 0.03061 1.98087 A21 2.04822 0.00451 0.00104 0.00085 0.00024 2.04846 A22 2.17023 -0.00666 -0.00152 -0.00531 -0.00794 2.16229 A23 2.04828 0.01149 0.01214 0.01244 0.02347 2.07175 A24 2.06461 -0.00484 -0.00934 -0.00578 -0.01623 2.04838 D1 -3.12533 -0.00011 0.00069 -0.00119 -0.00050 -3.12583 D2 0.02099 -0.00004 -0.00412 0.00745 0.00333 0.02432 D3 0.01016 -0.00007 0.00041 0.00283 0.00325 0.01340 D4 -3.12671 0.00000 -0.00439 0.01147 0.00708 -3.11964 D5 -2.58813 0.00076 0.01259 0.02019 0.03281 -2.55532 D6 1.56303 -0.00016 0.01568 0.03941 0.05539 1.61842 D7 -0.45439 0.00151 0.02706 0.01103 0.03777 -0.41662 D8 0.55816 0.00081 0.00771 0.02877 0.03650 0.59465 D9 -1.57387 -0.00011 0.01080 0.04798 0.05908 -1.51479 D10 2.69189 0.00156 0.02217 0.01961 0.04146 2.73335 D11 1.83050 -0.00916 -0.19037 -0.15415 -0.32150 1.50900 D12 -2.51925 -0.00415 0.00197 -0.04906 -0.04663 -2.56587 D13 -0.78816 0.00933 0.17168 0.07276 0.22118 -0.56699 D14 -2.27666 -0.01200 -0.22891 -0.15042 -0.35643 -2.63310 D15 -0.34322 -0.00699 -0.03657 -0.04533 -0.08156 -0.42478 D16 1.38786 0.00649 0.13314 0.07649 0.18624 1.57410 D17 -0.34704 -0.00568 -0.19333 -0.13807 -0.30848 -0.65551 D18 1.58640 -0.00067 -0.00099 -0.03299 -0.03361 1.55280 D19 -2.96570 0.01281 0.16872 0.08884 0.23420 -2.73150 D20 -2.73525 0.00753 0.24340 0.09255 0.31041 -2.42484 D21 0.23568 0.01294 0.13701 0.22192 0.33380 0.56947 D22 1.64286 -0.00162 0.10361 -0.04443 0.05981 1.70268 D23 -1.66940 0.00379 -0.00277 0.08493 0.08320 -1.58620 D24 -0.12749 -0.01142 -0.12417 -0.15609 -0.25596 -0.38345 D25 2.84343 -0.00602 -0.23055 -0.02672 -0.23257 2.61086 D26 -0.08436 0.00365 -0.09499 0.10345 0.00824 -0.07613 D27 3.07017 0.00450 -0.02634 -0.02128 -0.04781 3.02236 D28 -3.04739 -0.00226 0.01667 -0.03506 -0.01820 -3.06559 D29 0.10715 -0.00142 0.08532 -0.15979 -0.07424 0.03290 Item Value Threshold Converged? Maximum Force 0.027355 0.000450 NO RMS Force 0.006914 0.000300 NO Maximum Displacement 0.795582 0.001800 NO RMS Displacement 0.261983 0.001200 NO Predicted change in Energy=-2.432403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742233 0.343850 0.786560 2 1 0 -4.621794 -0.616958 0.318819 3 1 0 -5.471902 0.402158 1.571416 4 6 0 -4.034452 1.387598 0.420185 5 1 0 -4.188508 2.321129 0.935467 6 6 0 -3.010230 1.396908 -0.689222 7 6 0 -1.811276 2.340789 -0.436132 8 6 0 -0.768332 1.626648 0.349012 9 1 0 -3.468328 1.703699 -1.627612 10 1 0 -2.630653 0.416630 -0.865055 11 1 0 -1.472657 2.739989 -1.364729 12 1 0 -2.194441 3.187409 0.139007 13 6 0 -0.047018 2.071894 1.329501 14 1 0 -0.067483 3.031344 1.656059 15 1 0 0.589556 1.378872 1.862487 16 1 0 -0.717535 0.580734 0.137393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075379 0.000000 3 H 1.073226 1.824906 0.000000 4 C 1.313238 2.091289 2.088704 0.000000 5 H 2.058741 3.033207 2.394573 1.077371 0.000000 6 C 2.507329 2.769285 3.487096 1.509934 2.209556 7 C 3.751434 4.149365 4.603121 2.566002 2.744614 8 C 4.198680 4.459131 5.011708 3.275630 3.538903 9 H 3.049632 3.241068 3.992756 2.147997 2.732994 10 H 2.681772 2.536632 3.742899 2.136650 3.048919 11 H 4.589080 4.901070 5.484556 3.402598 3.583600 12 H 3.872519 4.516368 4.533339 2.589213 2.315404 13 C 5.032491 5.401850 5.681189 4.146655 4.167652 14 H 5.461863 5.986658 6.010618 4.468348 4.243408 15 H 5.536864 5.790027 6.146540 4.843734 4.957531 16 H 4.083592 4.087862 4.969136 3.425338 3.964032 6 7 8 9 10 6 C 0.000000 7 C 1.546757 0.000000 8 C 2.481293 1.488012 0.000000 9 H 1.088371 2.138067 3.347082 0.000000 10 H 1.065806 2.134887 2.531075 1.714566 0.000000 11 H 2.150420 1.065980 2.161598 2.264002 2.643600 12 H 2.134799 1.092870 2.124585 2.635361 2.979201 13 C 3.648489 2.510452 1.296108 4.537118 3.772419 14 H 4.102619 2.809794 2.042727 4.910284 4.445513 15 H 4.412482 3.460191 2.048380 5.362157 4.328411 16 H 2.570191 2.150115 1.068316 3.455887 2.166069 11 12 13 14 15 11 H 0.000000 12 H 1.726956 0.000000 13 C 3.120523 2.696864 0.000000 14 H 3.344333 2.617204 1.013708 0.000000 15 H 4.064515 3.740565 1.081471 1.790245 0.000000 16 H 2.736597 2.995999 2.023431 2.955403 2.306829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536636 -0.803743 0.120864 2 1 0 2.751616 -0.739982 1.172604 3 1 0 3.149331 -1.475358 -0.449532 4 6 0 1.576352 -0.101236 -0.434956 5 1 0 1.397809 -0.217796 -1.491016 6 6 0 0.689212 0.883118 0.288875 7 6 0 -0.756122 0.953486 -0.257491 8 6 0 -1.591303 -0.088443 0.399041 9 1 0 1.105231 1.886972 0.227589 10 1 0 0.640953 0.658219 1.329564 11 1 0 -1.125324 1.948249 -0.155264 12 1 0 -0.695482 0.758765 -1.331163 13 6 0 -2.489256 -0.858308 -0.130945 14 1 0 -2.787531 -0.796428 -1.097799 15 1 0 -2.925081 -1.641244 0.474570 16 1 0 -1.304644 -0.290642 1.408120 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3242239 1.7871632 1.5929224 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 217.0735330978 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 0.035196 -0.002706 -0.007099 Ang= 4.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722670. 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) = -231.678749322 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0005 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 -0.000641592 -0.005041779 0.000069956 2 1 -0.000261866 0.000123582 0.000328405 3 1 0.000041697 0.000081839 -0.000047198 4 6 0.002664146 0.002532034 0.002162994 5 1 0.000656368 0.000970282 -0.002574249 6 6 -0.004343052 0.011257906 -0.012494036 7 6 -0.022116078 0.011779222 0.018311638 8 6 -0.010631387 -0.015814754 -0.009309910 9 1 -0.005817627 0.001110321 0.003363700 10 1 0.001059766 -0.014768124 -0.001006861 11 1 0.010736200 -0.000214480 -0.011804771 12 1 0.006028183 0.000068971 -0.003091129 13 6 0.017933636 -0.044159622 0.006132122 14 1 -0.000629020 0.051190063 0.017012892 15 1 0.000335448 0.006984421 -0.001412885 16 1 0.004985178 -0.006099883 -0.005640667 ------------------------------------------------------------------- Cartesian Forces: Max 0.051190063 RMS 0.012664277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053943436 RMS 0.008948644 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 13 14 DE= -1.43D-02 DEPred=-2.43D-02 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 5.0454D+00 3.0992D+00 Trust test= 5.89D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00256 0.00278 0.00286 0.01240 Eigenvalues --- 0.01848 0.02081 0.02677 0.02682 0.02862 Eigenvalues --- 0.03770 0.04217 0.06281 0.06733 0.09183 Eigenvalues --- 0.11941 0.12550 0.12955 0.13559 0.14271 Eigenvalues --- 0.15943 0.16000 0.16003 0.16734 0.17557 Eigenvalues --- 0.18876 0.20298 0.22384 0.23600 0.23953 Eigenvalues --- 0.26914 0.27452 0.33899 0.35620 0.37215 Eigenvalues --- 0.37229 0.37240 0.40228 0.45921 0.52248 Eigenvalues --- 0.56627 0.69240 RFO step: Lambda=-1.68758110D-02 EMin= 2.36831280D-03 Quartic linear search produced a step of -0.23201. Iteration 1 RMS(Cart)= 0.07274752 RMS(Int)= 0.00931557 Iteration 2 RMS(Cart)= 0.00819755 RMS(Int)= 0.00360738 Iteration 3 RMS(Cart)= 0.00002247 RMS(Int)= 0.00360735 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00360735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 -0.00028 0.00029 -0.00169 -0.00140 2.03077 R2 2.02810 -0.00006 -0.00030 0.00049 0.00020 2.02830 R3 2.48166 0.00441 0.00345 0.00152 0.00497 2.48663 R4 2.03594 -0.00048 -0.00022 -0.00053 -0.00075 2.03518 R5 2.85336 -0.00170 -0.00273 -0.00253 -0.00526 2.84811 R6 2.92295 0.00910 0.00380 -0.00118 0.00262 2.92556 R7 2.05672 -0.00014 -0.00058 -0.02249 -0.02308 2.03365 R8 2.01408 0.01413 0.00985 0.00329 0.01314 2.02722 R9 2.81193 0.01578 -0.00039 0.00400 0.00360 2.81554 R10 2.01441 0.01361 0.02223 -0.00329 0.01894 2.03335 R11 2.06523 -0.00369 -0.00682 -0.00217 -0.00899 2.05624 R12 2.44929 0.03107 0.00443 0.06407 0.06850 2.51779 R13 2.01883 0.00733 0.00497 0.02733 0.03230 2.05112 R14 1.91563 0.05394 0.03217 0.23837 0.27054 2.18617 R15 2.04368 -0.00497 -0.01791 -0.01102 -0.02892 2.01476 A1 2.02948 -0.00017 -0.00039 0.00179 0.00140 2.03088 A2 2.12752 0.00051 -0.00048 0.00180 0.00133 2.12884 A3 2.12618 -0.00034 0.00087 -0.00359 -0.00273 2.12346 A4 2.06937 0.00301 -0.00339 0.02173 0.01833 2.08770 A5 2.18398 -0.00119 0.00069 -0.01198 -0.01130 2.17268 A6 2.02981 -0.00182 0.00271 -0.00980 -0.00710 2.02271 A7 1.99252 -0.00507 -0.00521 -0.00978 -0.01474 1.97778 A8 1.92807 -0.00189 0.00761 -0.04954 -0.04171 1.88636 A9 1.93598 -0.00202 0.00593 -0.03766 -0.03167 1.90431 A10 1.87059 0.00513 0.00253 0.04665 0.04857 1.91916 A11 1.88830 0.00441 -0.00137 0.02690 0.02476 1.91306 A12 1.84099 0.00015 -0.01014 0.03032 0.01827 1.85926 A13 1.91427 0.01186 0.03689 -0.08503 -0.03838 1.87589 A14 1.90945 -0.00216 -0.03825 0.07199 0.03086 1.94031 A15 1.86197 0.00097 0.03778 -0.04215 0.01009 1.87206 A16 2.00064 -0.00797 -0.04757 0.04638 -0.00336 1.99728 A17 1.91755 -0.00454 0.03337 -0.06669 -0.01563 1.90192 A18 1.85428 0.00199 -0.05058 0.07390 0.01820 1.87248 A19 2.24510 -0.01085 0.00649 -0.04097 -0.03463 2.21047 A20 1.98087 0.00601 -0.00710 0.02418 0.01692 1.99779 A21 2.04846 0.00522 -0.00006 0.02172 0.02153 2.06999 A22 2.16229 -0.00296 0.00184 -0.02432 -0.02238 2.13991 A23 2.07175 0.00608 -0.00545 0.02670 0.02136 2.09311 A24 2.04838 -0.00302 0.00377 -0.00282 0.00104 2.04942 D1 -3.12583 -0.00011 0.00012 -0.00152 -0.00143 -3.12725 D2 0.02432 0.00012 -0.00077 0.00636 0.00561 0.02993 D3 0.01340 -0.00009 -0.00075 0.00101 0.00023 0.01363 D4 -3.11964 0.00013 -0.00164 0.00888 0.00727 -3.11237 D5 -2.55532 0.00103 -0.00761 0.05053 0.04290 -2.51243 D6 1.61842 -0.00067 -0.01285 0.03360 0.02087 1.63929 D7 -0.41662 0.00153 -0.00876 0.04964 0.04083 -0.37579 D8 0.59465 0.00122 -0.00847 0.05811 0.04958 0.64423 D9 -1.51479 -0.00048 -0.01371 0.04118 0.02756 -1.48723 D10 2.73335 0.00173 -0.00962 0.05722 0.04752 2.78087 D11 1.50900 0.00009 0.07459 -0.14575 -0.07545 1.43355 D12 -2.56587 -0.00324 0.01082 -0.09565 -0.08554 -2.65141 D13 -0.56699 -0.00146 -0.05132 0.00387 -0.04238 -0.60936 D14 -2.63310 -0.00189 0.08270 -0.18129 -0.10345 -2.73655 D15 -0.42478 -0.00523 0.01892 -0.13120 -0.11355 -0.53833 D16 1.57410 -0.00345 -0.04321 -0.03168 -0.07038 1.50372 D17 -0.65551 0.00290 0.07157 -0.11048 -0.04270 -0.69822 D18 1.55280 -0.00043 0.00780 -0.06038 -0.05280 1.50000 D19 -2.73150 0.00135 -0.05434 0.03914 -0.00963 -2.74113 D20 -2.42484 -0.00254 -0.07202 0.07560 0.00814 -2.41670 D21 0.56947 0.00132 -0.07744 0.11950 0.04655 0.61602 D22 1.70268 -0.00318 -0.01388 0.01338 -0.00015 1.70253 D23 -1.58620 0.00068 -0.01930 0.05728 0.03826 -1.54794 D24 -0.38345 0.00295 0.05938 -0.06452 -0.00994 -0.39339 D25 2.61086 0.00681 0.05396 -0.02061 0.02847 2.63933 D26 -0.07613 0.00146 -0.00191 0.04856 0.04671 -0.02941 D27 3.02236 0.00429 0.01109 0.03613 0.04728 3.06964 D28 -3.06559 -0.00252 0.00422 0.00330 0.00747 -3.05812 D29 0.03290 0.00032 0.01723 -0.00913 0.00804 0.04094 Item Value Threshold Converged? Maximum Force 0.053943 0.000450 NO RMS Force 0.008949 0.000300 NO Maximum Displacement 0.189960 0.001800 NO RMS Displacement 0.075752 0.001200 NO Predicted change in Energy=-1.164627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.668825 0.340449 0.807783 2 1 0 -4.547522 -0.614451 0.329975 3 1 0 -5.371379 0.382054 1.618168 4 6 0 -3.993935 1.402667 0.423433 5 1 0 -4.135471 2.338109 0.938007 6 6 0 -3.020582 1.425067 -0.727042 7 6 0 -1.798477 2.342236 -0.478036 8 6 0 -0.818846 1.570905 0.337580 9 1 0 -3.549989 1.749083 -1.606167 10 1 0 -2.686049 0.424923 -0.923542 11 1 0 -1.404227 2.724123 -1.403515 12 1 0 -2.147330 3.194841 0.101066 13 6 0 -0.102224 2.029146 1.363077 14 1 0 -0.154439 3.128962 1.718079 15 1 0 0.521763 1.364015 1.915301 16 1 0 -0.779753 0.510561 0.108987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073330 1.825158 0.000000 4 C 1.315869 2.093791 2.089592 0.000000 5 H 2.071732 3.042548 2.411688 1.076973 0.000000 6 C 2.499758 2.758345 3.480536 1.507153 2.202047 7 C 3.728187 4.117296 4.582795 2.552542 2.732532 8 C 4.069086 4.321905 4.876355 3.180702 3.456750 9 H 3.010515 3.214033 3.947476 2.106269 2.676296 10 H 2.633634 2.473194 3.697720 2.116812 3.037511 11 H 4.607531 4.902180 5.509460 3.433740 3.618208 12 H 3.873621 4.508217 4.539588 2.593406 2.321026 13 C 4.900398 5.274143 5.526480 4.052262 4.067336 14 H 5.383691 5.936257 5.896775 4.404308 4.133107 15 H 5.405228 5.667913 5.981777 4.755911 4.857343 16 H 3.955014 3.938346 4.834994 3.350477 3.909993 6 7 8 9 10 6 C 0.000000 7 C 1.548141 0.000000 8 C 2.449965 1.489919 0.000000 9 H 1.076159 2.166172 3.356939 0.000000 10 H 1.072760 2.159247 2.527875 1.722141 0.000000 11 H 2.181230 1.076003 2.168869 2.365600 2.675773 12 H 2.140194 1.088114 2.111393 2.640513 3.002080 13 C 3.640099 2.522895 1.332358 4.558720 3.805038 14 H 4.134809 2.853896 2.185122 4.948175 4.549619 15 H 4.419718 3.473973 2.080682 5.397052 4.385314 16 H 2.560582 2.176563 1.085408 3.485670 2.169657 11 12 13 14 15 11 H 0.000000 12 H 1.742855 0.000000 13 C 3.135640 2.670951 0.000000 14 H 3.386771 2.567234 1.156870 0.000000 15 H 4.071102 3.710448 1.066166 1.900311 0.000000 16 H 2.752723 3.012588 2.082760 3.136275 2.384344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462782 -0.837542 0.121586 2 1 0 2.680220 -0.763835 1.171413 3 1 0 3.048189 -1.541908 -0.438060 4 6 0 1.529898 -0.106272 -0.449800 5 1 0 1.334515 -0.220522 -1.502721 6 6 0 0.696670 0.925630 0.266036 7 6 0 -0.763916 0.994165 -0.242620 8 6 0 -1.525249 -0.092641 0.434936 9 1 0 1.173342 1.882757 0.144338 10 1 0 0.702130 0.713487 1.317596 11 1 0 -1.176948 1.978407 -0.106765 12 1 0 -0.742766 0.797272 -1.312563 13 6 0 -2.431227 -0.895405 -0.121798 14 1 0 -2.748228 -0.803381 -1.230576 15 1 0 -2.865698 -1.683939 0.449305 16 1 0 -1.218506 -0.285942 1.457997 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8719056 1.8716674 1.6413703 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 216.9218817154 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000711 -0.003297 0.000783 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722671. 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) = -231.679794361 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094908 0.000338970 0.001356234 2 1 0.000052335 -0.000132316 0.000078821 3 1 -0.000066796 -0.000263797 -0.000092176 4 6 0.001116338 -0.001142550 0.004864562 5 1 -0.000952690 0.000011708 -0.001042840 6 6 -0.005855967 0.006067767 -0.005112035 7 6 -0.019223750 0.002334286 0.012294025 8 6 0.020499683 0.000041307 0.023970184 9 1 -0.003452269 0.004936331 -0.006541306 10 1 0.002361191 -0.007594645 -0.003418230 11 1 0.005891071 -0.003620076 -0.005441700 12 1 0.003864181 0.002207892 -0.003675228 13 6 -0.017983386 0.035373557 -0.005287988 14 1 0.002943113 -0.046064092 -0.016206352 15 1 0.005024160 0.000580727 0.004624236 16 1 0.005877694 0.006924929 -0.000370208 ------------------------------------------------------------------- Cartesian Forces: Max 0.046064092 RMS 0.011216330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048898312 RMS 0.007946468 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 14 15 DE= -1.05D-03 DEPred=-1.16D-02 R= 8.97D-02 Trust test= 8.97D-02 RLast= 4.01D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00255 0.00280 0.00286 0.01257 Eigenvalues --- 0.01847 0.02051 0.02682 0.02683 0.03256 Eigenvalues --- 0.03842 0.04072 0.06474 0.06764 0.08856 Eigenvalues --- 0.11662 0.12563 0.13273 0.13807 0.15668 Eigenvalues --- 0.15954 0.16000 0.16008 0.16703 0.18209 Eigenvalues --- 0.19425 0.20811 0.22560 0.23363 0.26418 Eigenvalues --- 0.27393 0.33026 0.33788 0.37089 0.37225 Eigenvalues --- 0.37236 0.37302 0.43168 0.46486 0.49521 Eigenvalues --- 0.56000 0.68515 RFO step: Lambda=-8.18374408D-03 EMin= 2.35896364D-03 Quartic linear search produced a step of -0.49888. Iteration 1 RMS(Cart)= 0.13681922 RMS(Int)= 0.00560293 Iteration 2 RMS(Cart)= 0.00942529 RMS(Int)= 0.00254869 Iteration 3 RMS(Cart)= 0.00002995 RMS(Int)= 0.00254854 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00254854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00009 0.00070 0.00012 0.00082 2.03159 R2 2.02830 -0.00004 -0.00010 -0.00011 -0.00021 2.02809 R3 2.48663 0.00049 -0.00248 0.00534 0.00286 2.48949 R4 2.03518 -0.00036 0.00038 -0.00050 -0.00012 2.03506 R5 2.84811 0.00392 0.00262 0.00063 0.00325 2.85136 R6 2.92556 0.00572 -0.00131 0.01755 0.01624 2.94181 R7 2.03365 0.00853 0.01151 0.00263 0.01414 2.04779 R8 2.02722 0.00844 -0.00656 0.05335 0.04679 2.07401 R9 2.81554 0.01607 -0.00180 0.04010 0.03830 2.85384 R10 2.03335 0.00555 -0.00945 0.08748 0.07803 2.11138 R11 2.05624 -0.00146 0.00448 -0.00030 0.00418 2.06042 R12 2.51779 -0.02185 -0.03417 -0.01069 -0.04487 2.47292 R13 2.05112 -0.00648 -0.01611 0.00150 -0.01462 2.03651 R14 2.18617 -0.04890 -0.13497 0.00366 -0.13131 2.05486 R15 2.01476 0.00497 0.01443 -0.00461 0.00982 2.02458 A1 2.03088 -0.00023 -0.00070 -0.00199 -0.00269 2.02819 A2 2.12884 -0.00010 -0.00066 0.00000 -0.00066 2.12818 A3 2.12346 0.00034 0.00136 0.00199 0.00335 2.12680 A4 2.08770 -0.00066 -0.00914 0.00844 -0.00070 2.08700 A5 2.17268 0.00137 0.00564 -0.00612 -0.00048 2.17219 A6 2.02271 -0.00071 0.00354 -0.00230 0.00124 2.02395 A7 1.97778 -0.00399 0.00735 -0.03251 -0.02522 1.95256 A8 1.88636 0.00280 0.02081 0.00730 0.02783 1.91419 A9 1.90431 0.00087 0.01580 -0.00271 0.01298 1.91729 A10 1.91916 -0.00028 -0.02423 0.01348 -0.01028 1.90888 A11 1.91306 0.00114 -0.01235 0.01591 0.00402 1.91708 A12 1.85926 -0.00031 -0.00911 0.00020 -0.00816 1.85110 A13 1.87589 0.02091 0.01915 0.10886 0.12241 1.99830 A14 1.94031 -0.00697 -0.01539 -0.04248 -0.05329 1.88702 A15 1.87206 -0.00188 -0.00503 0.06699 0.05289 1.92495 A16 1.99728 -0.00970 0.00168 -0.10630 -0.10189 1.89539 A17 1.90192 -0.00515 0.00780 0.04177 0.03785 1.93977 A18 1.87248 0.00282 -0.00908 -0.05743 -0.06496 1.80753 A19 2.21047 -0.00359 0.01728 -0.03151 -0.01421 2.19627 A20 1.99779 0.00483 -0.00844 0.01443 0.00602 2.00381 A21 2.06999 -0.00100 -0.01074 0.02049 0.00979 2.07978 A22 2.13991 -0.00372 0.01117 -0.00062 0.00500 2.14491 A23 2.09311 0.00653 -0.01065 0.01395 -0.00225 2.09086 A24 2.04942 -0.00273 -0.00052 -0.00623 -0.01237 2.03706 D1 -3.12725 0.00001 0.00071 0.00154 0.00227 -3.12499 D2 0.02993 0.00020 -0.00280 -0.00013 -0.00294 0.02699 D3 0.01363 -0.00006 -0.00011 -0.00129 -0.00139 0.01224 D4 -3.11237 0.00014 -0.00362 -0.00296 -0.00660 -3.11897 D5 -2.51243 0.00051 -0.02140 0.00559 -0.01587 -2.52830 D6 1.63929 0.00148 -0.01041 0.00458 -0.00569 1.63360 D7 -0.37579 -0.00012 -0.02037 0.00183 -0.01863 -0.39442 D8 0.64423 0.00070 -0.02474 0.00389 -0.02089 0.62334 D9 -1.48723 0.00167 -0.01375 0.00288 -0.01071 -1.49795 D10 2.78087 0.00007 -0.02371 0.00013 -0.02365 2.75722 D11 1.43355 0.00026 0.03764 0.06963 0.10968 1.54323 D12 -2.65141 -0.00190 0.04267 -0.01629 0.02656 -2.62486 D13 -0.60936 -0.00343 0.02114 -0.06887 -0.05050 -0.65987 D14 -2.73655 0.00093 0.05161 0.06652 0.12094 -2.61561 D15 -0.53833 -0.00123 0.05665 -0.01940 0.03782 -0.50051 D16 1.50372 -0.00276 0.03511 -0.07198 -0.03924 1.46448 D17 -0.69822 0.00106 0.02130 0.08395 0.10746 -0.59076 D18 1.50000 -0.00110 0.02634 -0.00197 0.02433 1.52434 D19 -2.74113 -0.00263 0.00481 -0.05455 -0.05272 -2.79386 D20 -2.41670 -0.00236 -0.00406 -0.07308 -0.07997 -2.49667 D21 0.61602 0.00031 -0.02322 -0.03393 -0.05997 0.55605 D22 1.70253 -0.00256 0.00008 -0.02790 -0.02649 1.67604 D23 -1.54794 0.00010 -0.01909 0.01125 -0.00649 -1.55443 D24 -0.39339 0.00396 0.00496 0.08567 0.09211 -0.30128 D25 2.63933 0.00662 -0.01420 0.12482 0.11210 2.75143 D26 -0.02941 0.00020 -0.02330 -0.11774 -0.14068 -0.17010 D27 3.06964 0.00252 -0.02359 0.08511 0.06116 3.13080 D28 -3.05812 -0.00287 -0.00373 -0.15782 -0.16118 3.06389 D29 0.04094 -0.00056 -0.00401 0.04503 0.04066 0.08160 Item Value Threshold Converged? Maximum Force 0.048898 0.000450 NO RMS Force 0.007946 0.000300 NO Maximum Displacement 0.450401 0.001800 NO RMS Displacement 0.133441 0.001200 NO Predicted change in Energy=-7.629275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.812554 0.334483 0.742065 2 1 0 -4.705728 -0.613243 0.245898 3 1 0 -5.544936 0.379533 1.525257 4 6 0 -4.082930 1.380335 0.411395 5 1 0 -4.210700 2.307463 0.944158 6 6 0 -3.058394 1.390729 -0.696269 7 6 0 -1.835537 2.288462 -0.346804 8 6 0 -0.730505 1.578743 0.398763 9 1 0 -3.515136 1.746248 -1.612390 10 1 0 -2.721873 0.366600 -0.902332 11 1 0 -1.418423 2.694107 -1.300646 12 1 0 -2.161920 3.180094 0.189184 13 6 0 0.005855 2.094117 1.349887 14 1 0 -0.006174 3.152726 1.598099 15 1 0 0.760104 1.497306 1.821840 16 1 0 -0.618435 0.534988 0.155051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 H 1.073221 1.823906 0.000000 4 C 1.317383 2.095142 2.092785 0.000000 5 H 2.072612 3.043542 2.415528 1.076907 0.000000 6 C 2.502306 2.759944 3.484334 1.508875 2.204362 7 C 3.723748 4.124219 4.572555 2.539752 2.703395 8 C 4.281256 4.542088 5.087812 3.358315 3.597255 9 H 3.036417 3.230781 3.979048 2.133539 2.708267 10 H 2.660079 2.492831 3.723310 2.146163 3.064814 11 H 4.610923 4.912915 5.510997 3.428802 3.603533 12 H 3.927981 4.567667 4.590536 2.641740 2.351376 13 C 5.165541 5.545052 5.812213 4.255398 4.241399 14 H 5.637071 6.172259 6.194658 4.601042 4.338220 15 H 5.794186 6.067399 6.410219 5.045594 5.112297 16 H 4.239742 4.246487 5.115861 3.575339 4.082735 6 7 8 9 10 6 C 0.000000 7 C 1.556737 0.000000 8 C 2.579440 1.510187 0.000000 9 H 1.083644 2.171810 3.439035 0.000000 10 H 1.097520 2.188094 2.669772 1.742664 0.000000 11 H 2.180268 1.117294 2.145987 2.322030 2.697207 12 H 2.188497 1.090329 2.158054 2.670726 3.069316 13 C 3.751150 2.511424 1.308615 4.614485 3.936661 14 H 4.205331 2.806451 2.107246 4.959661 4.624898 15 H 4.575277 3.473657 2.062449 5.489407 4.563308 16 H 2.722212 2.192684 1.077673 3.603037 2.360268 11 12 13 14 15 11 H 0.000000 12 H 1.734522 0.000000 13 C 3.068204 2.688089 0.000000 14 H 3.256916 2.575467 1.087385 0.000000 15 H 3.991019 3.746407 1.071362 1.837840 0.000000 16 H 2.724120 3.062694 2.061129 3.051197 2.367406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581313 -0.800501 0.128193 2 1 0 2.809320 -0.700996 1.174085 3 1 0 3.187072 -1.492308 -0.425216 4 6 0 1.610513 -0.116102 -0.441582 5 1 0 1.404926 -0.256793 -1.489279 6 6 0 0.742529 0.890523 0.272569 7 6 0 -0.719535 0.878347 -0.261896 8 6 0 -1.631960 -0.104287 0.432781 9 1 0 1.160748 1.883008 0.152775 10 1 0 0.746566 0.687493 1.351138 11 1 0 -1.142668 1.905188 -0.139813 12 1 0 -0.726228 0.725708 -1.341466 13 6 0 -2.577399 -0.806900 -0.137265 14 1 0 -2.904061 -0.637121 -1.160434 15 1 0 -3.163254 -1.485798 0.448983 16 1 0 -1.405184 -0.274860 1.472424 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6247963 1.6954355 1.5386878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6306447730 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.003283 0.002903 0.005752 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684278936 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000982078 0.001048604 0.000919997 2 1 0.000034909 0.000265555 0.000020452 3 1 0.000006600 0.000135166 0.000108260 4 6 -0.002856591 -0.005354688 0.002168877 5 1 -0.000664084 -0.000012260 -0.001541921 6 6 0.008476573 -0.005834709 0.002538548 7 6 0.009159556 0.017438948 -0.027395515 8 6 -0.020013273 -0.008496372 0.002505250 9 1 -0.001234964 0.003884919 0.000330218 10 1 -0.002239548 0.007942337 0.001769030 11 1 -0.005039708 -0.010649451 0.013330783 12 1 0.000405196 -0.005688234 0.001936969 13 6 0.015511678 0.013296615 -0.002177428 14 1 -0.005203592 -0.010289655 0.002571555 15 1 0.001294182 0.001252014 0.003934297 16 1 0.001380990 0.001061211 -0.001019372 ------------------------------------------------------------------- Cartesian Forces: Max 0.027395515 RMS 0.007641022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017128423 RMS 0.003668285 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 14 15 16 DE= -4.48D-03 DEPred=-7.63D-03 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.5227D+00 1.3461D+00 Trust test= 5.88D-01 RLast= 4.49D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00274 0.00286 0.00431 0.01256 Eigenvalues --- 0.01843 0.02043 0.02682 0.02683 0.03745 Eigenvalues --- 0.04073 0.04541 0.06374 0.06880 0.09842 Eigenvalues --- 0.12154 0.12934 0.13649 0.13831 0.15804 Eigenvalues --- 0.15996 0.16001 0.16444 0.16747 0.19135 Eigenvalues --- 0.20139 0.20928 0.22713 0.23749 0.25889 Eigenvalues --- 0.28037 0.32815 0.34166 0.37220 0.37228 Eigenvalues --- 0.37244 0.38783 0.41866 0.45793 0.48130 Eigenvalues --- 0.55774 0.68208 RFO step: Lambda=-6.26074014D-03 EMin= 2.36647615D-03 Quartic linear search produced a step of -0.29224. Iteration 1 RMS(Cart)= 0.10414813 RMS(Int)= 0.02777922 Iteration 2 RMS(Cart)= 0.02898736 RMS(Int)= 0.00512550 Iteration 3 RMS(Cart)= 0.00188385 RMS(Int)= 0.00469587 Iteration 4 RMS(Cart)= 0.00000964 RMS(Int)= 0.00469586 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00469586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 -0.00024 -0.00024 -0.00011 -0.00035 2.03124 R2 2.02809 0.00008 0.00006 -0.00004 0.00002 2.02812 R3 2.48949 -0.00145 -0.00084 -0.00020 -0.00104 2.48846 R4 2.03506 -0.00069 0.00004 -0.00166 -0.00162 2.03344 R5 2.85136 0.00295 -0.00095 0.02573 0.02478 2.87614 R6 2.94181 -0.00458 -0.00475 0.00913 0.00438 2.94619 R7 2.04779 0.00152 -0.00413 0.02252 0.01838 2.06617 R8 2.07401 -0.00843 -0.01367 0.01230 -0.00137 2.07264 R9 2.85384 -0.00078 -0.01119 0.04170 0.03050 2.88434 R10 2.11138 -0.01713 -0.02280 0.00232 -0.02049 2.09089 R11 2.06042 -0.00382 -0.00122 0.00716 0.00593 2.06636 R12 2.47292 0.01135 0.01311 0.00826 0.02137 2.49430 R13 2.03651 -0.00065 0.00427 0.01560 0.01987 2.05637 R14 2.05486 -0.00937 0.03837 -0.04273 -0.00435 2.05051 R15 2.02458 0.00195 -0.00287 0.00090 -0.00197 2.02261 A1 2.02819 0.00018 0.00079 -0.00070 0.00009 2.02828 A2 2.12818 -0.00006 0.00019 0.00040 0.00059 2.12877 A3 2.12680 -0.00012 -0.00098 0.00030 -0.00068 2.12613 A4 2.08700 -0.00063 0.00020 -0.00203 -0.00183 2.08518 A5 2.17219 0.00212 0.00014 0.00954 0.00967 2.18187 A6 2.02395 -0.00148 -0.00036 -0.00755 -0.00791 2.01604 A7 1.95256 0.00429 0.00737 -0.01818 -0.01086 1.94170 A8 1.91419 -0.00091 -0.00813 0.00217 -0.00585 1.90833 A9 1.91729 -0.00188 -0.00379 -0.00423 -0.00804 1.90925 A10 1.90888 -0.00184 0.00301 0.00975 0.01266 1.92154 A11 1.91708 -0.00166 -0.00117 0.00210 0.00077 1.91785 A12 1.85110 0.00183 0.00238 0.01001 0.01238 1.86348 A13 1.99830 -0.00484 -0.03577 0.04777 0.01359 2.01189 A14 1.88702 0.00144 0.01557 -0.03650 -0.02216 1.86486 A15 1.92495 0.00059 -0.01546 0.02072 0.00797 1.93292 A16 1.89539 0.00197 0.02978 -0.02676 0.00225 1.89764 A17 1.93977 -0.00051 -0.01106 -0.01514 -0.02286 1.91691 A18 1.80753 0.00217 0.01898 0.00330 0.02209 1.82961 A19 2.19627 -0.00192 0.00415 0.00026 0.00423 2.20050 A20 2.00381 0.00148 -0.00176 0.01789 0.01596 2.01977 A21 2.07978 0.00062 -0.00286 -0.01493 -0.01798 2.06180 A22 2.14491 -0.00210 -0.00146 0.01275 -0.01046 2.13446 A23 2.09086 0.00521 0.00066 0.02722 0.00610 2.09696 A24 2.03706 -0.00208 0.00361 0.00704 -0.01176 2.02530 D1 -3.12499 -0.00009 -0.00066 -0.00175 -0.00242 -3.12741 D2 0.02699 0.00003 0.00086 0.00265 0.00351 0.03050 D3 0.01224 -0.00009 0.00041 -0.00315 -0.00275 0.00949 D4 -3.11897 0.00003 0.00193 0.00125 0.00318 -3.11579 D5 -2.52830 0.00086 0.00464 0.09172 0.09637 -2.43193 D6 1.63360 0.00095 0.00166 0.08998 0.09156 1.72516 D7 -0.39442 0.00034 0.00545 0.07906 0.08458 -0.30984 D8 0.62334 0.00097 0.00611 0.09595 0.10206 0.72540 D9 -1.49795 0.00107 0.00313 0.09421 0.09725 -1.40069 D10 2.75722 0.00045 0.00691 0.08329 0.09028 2.84749 D11 1.54323 -0.00289 -0.03205 -0.10782 -0.14052 1.40271 D12 -2.62486 -0.00250 -0.00776 -0.13731 -0.14505 -2.76991 D13 -0.65987 0.00115 0.01476 -0.14247 -0.12698 -0.78685 D14 -2.61561 -0.00246 -0.03534 -0.11038 -0.14646 -2.76207 D15 -0.50051 -0.00207 -0.01105 -0.13987 -0.15100 -0.65151 D16 1.46448 0.00158 0.01147 -0.14503 -0.13292 1.33156 D17 -0.59076 -0.00225 -0.03140 -0.09154 -0.12360 -0.71436 D18 1.52434 -0.00185 -0.00711 -0.12103 -0.12813 1.39620 D19 -2.79386 0.00179 0.01541 -0.12619 -0.11006 -2.90391 D20 -2.49667 0.00077 0.02337 -0.00975 0.01432 -2.48235 D21 0.55605 0.00318 0.01753 0.03255 0.05106 0.60711 D22 1.67604 0.00069 0.00774 0.02496 0.03216 1.70819 D23 -1.55443 0.00310 0.00190 0.06726 0.06889 -1.48554 D24 -0.30128 -0.00275 -0.02692 0.04422 0.01673 -0.28455 D25 2.75143 -0.00034 -0.03276 0.08652 0.05347 2.80491 D26 -0.17010 0.00761 0.04111 0.33696 0.37558 0.20548 D27 3.13080 -0.00013 -0.01787 -0.02288 -0.03866 3.09214 D28 3.06389 0.00507 0.04710 0.29144 0.33645 -2.88285 D29 0.08160 -0.00266 -0.01188 -0.06840 -0.07778 0.00382 Item Value Threshold Converged? Maximum Force 0.017128 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.417794 0.001800 NO RMS Displacement 0.117567 0.001200 NO Predicted change in Energy=-5.281949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.716498 0.330691 0.804686 2 1 0 -4.605123 -0.621063 0.317720 3 1 0 -5.401453 0.363488 1.630271 4 6 0 -4.047364 1.395802 0.415006 5 1 0 -4.179993 2.325707 0.939951 6 6 0 -3.084459 1.439558 -0.762852 7 6 0 -1.817856 2.283981 -0.426217 8 6 0 -0.751182 1.561003 0.391824 9 1 0 -3.595780 1.859851 -1.633121 10 1 0 -2.790872 0.417474 -1.031378 11 1 0 -1.374817 2.596103 -1.390859 12 1 0 -2.095621 3.218212 0.069497 13 6 0 -0.012267 2.092029 1.347973 14 1 0 -0.227260 3.067003 1.772948 15 1 0 0.679281 1.483846 1.893365 16 1 0 -0.636020 0.499007 0.184340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074885 0.000000 3 H 1.073232 1.823806 0.000000 4 C 1.316834 2.094828 2.091912 0.000000 5 H 2.070319 3.041605 2.412221 1.076048 0.000000 6 C 2.519983 2.779607 3.500489 1.521989 2.210202 7 C 3.705750 4.094091 4.556270 2.543074 2.729074 8 C 4.172272 4.429421 4.959114 3.300401 3.555554 9 H 3.088242 3.313531 4.018617 2.148044 2.679370 10 H 2.662085 2.487998 3.728595 2.151262 3.075248 11 H 4.595579 4.868705 5.506868 3.441567 3.657158 12 H 3.968284 4.593392 4.638317 2.692556 2.428757 13 C 5.052450 5.432920 5.666645 4.199663 4.194166 14 H 5.345857 5.906370 5.839659 4.385215 4.107006 15 H 5.624004 5.902392 6.188679 4.953229 5.022975 16 H 4.130794 4.126273 4.981809 3.534787 4.058020 6 7 8 9 10 6 C 0.000000 7 C 1.559056 0.000000 8 C 2.606187 1.526329 0.000000 9 H 1.093373 2.190324 3.504491 0.000000 10 H 1.096794 2.190167 2.737427 1.757960 0.000000 11 H 2.157514 1.106454 2.153674 2.352326 2.623141 12 H 2.198685 1.093469 2.158183 2.644718 3.088598 13 C 3.784133 2.538651 1.319925 4.667162 4.023195 14 H 4.152402 2.824791 2.109510 4.940187 4.632101 15 H 4.606864 3.500910 2.075284 5.554605 4.661893 16 H 2.788666 2.226128 1.088186 3.730313 2.475481 11 12 13 14 15 11 H 0.000000 12 H 1.743335 0.000000 13 C 3.100296 2.691311 0.000000 14 H 3.398280 2.532861 1.085081 0.000000 15 H 4.030207 3.746279 1.070317 1.828307 0.000000 16 H 2.724864 3.088317 2.069016 3.047190 2.370801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493906 -0.870842 0.145907 2 1 0 2.716999 -0.771677 1.192699 3 1 0 3.054573 -1.612604 -0.390069 4 6 0 1.581110 -0.128724 -0.445799 5 1 0 1.380972 -0.270829 -1.493478 6 6 0 0.768041 0.963233 0.234642 7 6 0 -0.718126 0.937404 -0.235778 8 6 0 -1.597805 -0.110222 0.441220 9 1 0 1.214570 1.936924 0.015549 10 1 0 0.817465 0.829928 1.322182 11 1 0 -1.137325 1.940348 -0.029347 12 1 0 -0.778771 0.826875 -1.321954 13 6 0 -2.550285 -0.817117 -0.137817 14 1 0 -2.675728 -0.848098 -1.215178 15 1 0 -3.080831 -1.561748 0.418622 16 1 0 -1.372979 -0.311512 1.486727 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9768746 1.7677427 1.5656491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2916119348 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004188 -0.000416 0.002915 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722555. 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) = -231.684766343 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.001659801 0.000248501 -0.000066726 2 1 -0.000137099 0.000211998 -0.000186951 3 1 0.000210143 0.000085894 0.000281884 4 6 0.000696028 -0.003148255 -0.003635752 5 1 -0.000411687 0.000741979 -0.000999164 6 6 0.001566877 -0.005816501 0.008735042 7 6 0.008362762 0.009421242 -0.015028362 8 6 -0.008588712 -0.007154717 -0.000041928 9 1 0.003775868 0.001490165 0.005517984 10 1 -0.001435752 0.007872530 0.001190142 11 1 -0.001077245 -0.005689083 0.010880939 12 1 -0.000831058 -0.006331119 -0.000875893 13 6 -0.020178992 -0.000443497 0.010462398 14 1 0.008371129 -0.001993509 -0.010353385 15 1 0.005179532 0.001089115 -0.000374997 16 1 0.002838406 0.009415258 -0.005505229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020178992 RMS 0.006139994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012198671 RMS 0.004188701 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 16 17 DE= -4.87D-04 DEPred=-5.28D-03 R= 9.23D-02 Trust test= 9.23D-02 RLast= 7.04D-01 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00249 0.00312 0.01258 0.01691 Eigenvalues --- 0.01966 0.02667 0.02682 0.02809 0.03607 Eigenvalues --- 0.04135 0.04834 0.06375 0.07142 0.09881 Eigenvalues --- 0.11868 0.12710 0.13747 0.14386 0.14959 Eigenvalues --- 0.15922 0.15998 0.16002 0.16753 0.17931 Eigenvalues --- 0.19609 0.20599 0.22031 0.22898 0.26111 Eigenvalues --- 0.26969 0.32741 0.33676 0.36029 0.37223 Eigenvalues --- 0.37231 0.37256 0.39810 0.45987 0.47943 Eigenvalues --- 0.55804 0.68171 RFO step: Lambda=-9.41499577D-03 EMin= 1.69149197D-03 Quartic linear search produced a step of -0.46679. Iteration 1 RMS(Cart)= 0.10063139 RMS(Int)= 0.00823070 Iteration 2 RMS(Cart)= 0.00825538 RMS(Int)= 0.00191568 Iteration 3 RMS(Cart)= 0.00014576 RMS(Int)= 0.00191029 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00191029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03124 -0.00012 0.00016 -0.00060 -0.00043 2.03081 R2 2.02812 0.00009 -0.00001 0.00055 0.00054 2.02866 R3 2.48846 -0.00131 0.00048 -0.00589 -0.00541 2.48305 R4 2.03344 0.00020 0.00076 -0.00019 0.00057 2.03401 R5 2.87614 -0.00479 -0.01157 0.00259 -0.00898 2.86716 R6 2.94619 -0.00807 -0.00205 -0.02945 -0.03149 2.91470 R7 2.06617 -0.00559 -0.00858 -0.00714 -0.01572 2.05045 R8 2.07264 -0.00801 0.00064 -0.06795 -0.06731 2.00533 R9 2.88434 -0.01220 -0.01424 -0.02958 -0.04382 2.84053 R10 2.09089 -0.01152 0.00956 -0.16787 -0.15831 1.93258 R11 2.06636 -0.00560 -0.00277 -0.01289 -0.01566 2.05070 R12 2.49430 -0.00445 -0.00998 0.01744 0.00746 2.50176 R13 2.05637 -0.00784 -0.00927 -0.04292 -0.05219 2.00418 R14 2.05051 -0.00750 0.00203 -0.01499 -0.01295 2.03755 R15 2.02261 0.00254 0.00092 0.01075 0.01167 2.03428 A1 2.02828 0.00019 -0.00004 0.00211 0.00207 2.03035 A2 2.12877 -0.00004 -0.00028 -0.00190 -0.00217 2.12660 A3 2.12613 -0.00014 0.00032 -0.00022 0.00010 2.12622 A4 2.08518 0.00077 0.00085 -0.00470 -0.00385 2.08133 A5 2.18187 -0.00015 -0.00452 0.00617 0.00166 2.18352 A6 2.01604 -0.00062 0.00369 -0.00156 0.00213 2.01817 A7 1.94170 0.00499 0.00507 0.02719 0.03240 1.97410 A8 1.90833 -0.00024 0.00273 -0.00735 -0.00440 1.90393 A9 1.90925 -0.00135 0.00375 -0.01386 -0.01005 1.89920 A10 1.92154 -0.00353 -0.00591 -0.02194 -0.02782 1.89371 A11 1.91785 -0.00177 -0.00036 -0.00946 -0.00981 1.90804 A12 1.86348 0.00175 -0.00578 0.02518 0.01929 1.88277 A13 2.01189 -0.00984 -0.00635 -0.08449 -0.09463 1.91726 A14 1.86486 0.00595 0.01034 0.04334 0.05618 1.92104 A15 1.93292 0.00024 -0.00372 -0.04606 -0.05695 1.87598 A16 1.89764 0.00076 -0.00105 0.07532 0.07619 1.97382 A17 1.91691 0.00356 0.01067 -0.04220 -0.04084 1.87607 A18 1.82961 0.00033 -0.01031 0.07598 0.06688 1.89649 A19 2.20050 -0.00525 -0.00198 -0.01195 -0.01433 2.18617 A20 2.01977 0.00013 -0.00745 0.00507 -0.00278 2.01699 A21 2.06180 0.00522 0.00839 0.01022 0.01821 2.08000 A22 2.13446 0.00021 0.00488 -0.00256 -0.00094 2.13352 A23 2.09696 0.00344 -0.00285 0.03155 0.02544 2.12241 A24 2.02530 -0.00077 0.00549 -0.00200 0.00023 2.02553 D1 -3.12741 -0.00015 0.00113 -0.00503 -0.00390 -3.13131 D2 0.03050 -0.00032 -0.00164 0.00203 0.00039 0.03089 D3 0.00949 -0.00018 0.00128 -0.00461 -0.00332 0.00617 D4 -3.11579 -0.00035 -0.00148 0.00246 0.00097 -3.11482 D5 -2.43193 0.00025 -0.04498 0.08333 0.03838 -2.39355 D6 1.72516 0.00158 -0.04274 0.09808 0.05531 1.78047 D7 -0.30984 0.00038 -0.03948 0.07985 0.04035 -0.26950 D8 0.72540 0.00007 -0.04764 0.09017 0.04258 0.76798 D9 -1.40069 0.00140 -0.04540 0.10493 0.05951 -1.34118 D10 2.84749 0.00020 -0.04214 0.08670 0.04455 2.89204 D11 1.40271 -0.00155 0.06559 -0.21199 -0.14398 1.25873 D12 -2.76991 -0.00249 0.06771 -0.13792 -0.07014 -2.84005 D13 -0.78685 0.00127 0.05927 -0.04755 0.00941 -0.77743 D14 -2.76207 -0.00092 0.06837 -0.21806 -0.14743 -2.90950 D15 -0.65151 -0.00186 0.07048 -0.14399 -0.07359 -0.72510 D16 1.33156 0.00189 0.06205 -0.05362 0.00596 1.33752 D17 -0.71436 -0.00194 0.05769 -0.20608 -0.14599 -0.86035 D18 1.39620 -0.00288 0.05981 -0.13201 -0.07215 1.32406 D19 -2.90391 0.00087 0.05137 -0.04164 0.00740 -2.89651 D20 -2.48235 0.00135 -0.00668 0.08874 0.07995 -2.40239 D21 0.60711 0.00389 -0.02383 0.16649 0.14015 0.74726 D22 1.70819 -0.00036 -0.01501 0.03315 0.01883 1.72702 D23 -1.48554 0.00218 -0.03216 0.11090 0.07903 -1.40651 D24 -0.28455 -0.00307 -0.00781 -0.07594 -0.08174 -0.36628 D25 2.80491 -0.00053 -0.02496 0.00181 -0.02154 2.78337 D26 0.20548 -0.00853 -0.17531 -0.01286 -0.18780 0.01768 D27 3.09214 0.00495 0.01804 0.11463 0.13288 -3.05816 D28 -2.88285 -0.01098 -0.15705 -0.09214 -0.24940 -3.13224 D29 0.00382 0.00251 0.03631 0.03536 0.07129 0.07511 Item Value Threshold Converged? Maximum Force 0.012199 0.000450 NO RMS Force 0.004189 0.000300 NO Maximum Displacement 0.318780 0.001800 NO RMS Displacement 0.101764 0.001200 NO Predicted change in Energy=-8.176848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.606331 0.324039 0.836295 2 1 0 -4.482884 -0.622826 0.343250 3 1 0 -5.265132 0.337266 1.683790 4 6 0 -3.981799 1.405317 0.427248 5 1 0 -4.128614 2.330072 0.958102 6 6 0 -3.062457 1.478905 -0.777495 7 6 0 -1.781522 2.296166 -0.512430 8 6 0 -0.862071 1.524844 0.392620 9 1 0 -3.596929 1.934958 -1.604353 10 1 0 -2.796503 0.492888 -1.065820 11 1 0 -1.343950 2.559930 -1.398336 12 1 0 -2.073994 3.199551 0.012907 13 6 0 -0.180958 2.036515 1.405992 14 1 0 -0.248773 3.077856 1.677253 15 1 0 0.519923 1.445601 1.970282 16 1 0 -0.765293 0.491607 0.173849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073518 1.825031 0.000000 4 C 1.313972 2.090815 2.089635 0.000000 5 H 2.065725 3.036965 2.406153 1.076351 0.000000 6 C 2.514276 2.773257 3.494717 1.517238 2.207594 7 C 3.699715 4.068176 4.560286 2.553003 2.769920 8 C 3.957053 4.210132 4.739664 3.122209 3.411519 9 H 3.093657 3.334716 4.018384 2.134490 2.646692 10 H 2.630976 2.464585 3.698474 2.113458 3.040728 11 H 4.542677 4.797496 5.460349 3.409419 3.655132 12 H 3.919090 4.530170 4.600858 2.651542 2.422984 13 C 4.779231 5.167986 5.367816 3.975266 3.983813 14 H 5.222934 5.779473 5.716182 4.277310 4.016158 15 H 5.368641 5.652760 5.897232 4.758999 4.838976 16 H 3.901345 3.884732 4.748926 3.353355 3.912408 6 7 8 9 10 6 C 0.000000 7 C 1.542391 0.000000 8 C 2.492585 1.503143 0.000000 9 H 1.085052 2.149063 3.411091 0.000000 10 H 1.061175 2.142017 2.633250 1.735012 0.000000 11 H 2.123046 1.022679 2.123943 2.347115 2.548164 12 H 2.135982 1.085184 2.101804 2.556181 3.001949 13 C 3.658085 2.511884 1.323875 4.554267 3.915829 14 H 4.061928 2.784793 2.106719 4.825485 4.549444 15 H 4.514957 3.490553 2.098858 5.474117 4.596113 16 H 2.675216 2.181772 1.060568 3.641899 2.379621 11 12 13 14 15 11 H 0.000000 12 H 1.712801 0.000000 13 C 3.080709 2.622389 0.000000 14 H 3.305588 2.473113 1.078227 0.000000 15 H 4.007909 3.692703 1.076492 1.827844 0.000000 16 H 2.661685 3.011903 2.060671 3.035737 2.406046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390096 -0.887685 0.141749 2 1 0 2.609915 -0.790004 1.189138 3 1 0 2.930138 -1.648544 -0.389186 4 6 0 1.505657 -0.121115 -0.455462 5 1 0 1.311185 -0.261437 -1.504758 6 6 0 0.725908 0.995659 0.212982 7 6 0 -0.762882 1.019396 -0.189401 8 6 0 -1.482645 -0.135525 0.448987 9 1 0 1.170301 1.948515 -0.055192 10 1 0 0.803447 0.884816 1.265500 11 1 0 -1.174671 1.926302 0.042596 12 1 0 -0.812321 0.880427 -1.264514 13 6 0 -2.380171 -0.902172 -0.150466 14 1 0 -2.660735 -0.760555 -1.181873 15 1 0 -2.916087 -1.667287 0.384539 16 1 0 -1.236948 -0.323575 1.463421 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5438577 1.9497014 1.6730196 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 217.7759009051 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005459 -0.003573 -0.005907 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722727. 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) = -231.685028624 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0011 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 0.000178453 -0.002886011 0.000351948 2 1 -0.000308334 -0.000266371 0.000038231 3 1 0.000258798 -0.000032786 -0.000121462 4 6 0.003461218 0.004029271 -0.001596611 5 1 -0.000069646 0.000933477 -0.000733663 6 6 -0.009697019 0.012137966 0.002971890 7 6 -0.033245015 -0.010074421 0.056746226 8 6 0.012991187 0.013125071 0.010857517 9 1 -0.002264548 0.000389963 -0.000673418 10 1 0.003509220 -0.016223255 -0.007817076 11 1 0.025709696 0.009840735 -0.043817819 12 1 0.001722800 0.004543586 -0.004214570 13 6 -0.000176239 -0.001263811 -0.008570902 14 1 -0.000653861 -0.002502768 -0.000995379 15 1 -0.004512118 0.000069431 0.001237411 16 1 0.003095409 -0.011820077 -0.003662323 ------------------------------------------------------------------- Cartesian Forces: Max 0.056746226 RMS 0.013311821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051496117 RMS 0.007296975 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.62D-04 DEPred=-8.18D-03 R= 3.21D-02 Trust test= 3.21D-02 RLast= 5.66D-01 DXMaxT set to 3.75D-01 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00251 0.00271 0.01255 0.01718 Eigenvalues --- 0.01964 0.02681 0.02683 0.03771 0.03886 Eigenvalues --- 0.04003 0.04190 0.06349 0.06753 0.09258 Eigenvalues --- 0.12239 0.12701 0.13394 0.13830 0.15851 Eigenvalues --- 0.15996 0.16002 0.16630 0.17172 0.19186 Eigenvalues --- 0.20361 0.21553 0.22800 0.25842 0.26847 Eigenvalues --- 0.29836 0.33236 0.34654 0.37030 0.37220 Eigenvalues --- 0.37233 0.37282 0.40013 0.46483 0.47486 Eigenvalues --- 0.55765 0.68235 RFO step: Lambda=-5.88305834D-03 EMin= 1.93375450D-03 Quartic linear search produced a step of -0.47787. Iteration 1 RMS(Cart)= 0.05694735 RMS(Int)= 0.00324934 Iteration 2 RMS(Cart)= 0.00298706 RMS(Int)= 0.00134784 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00134780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00018 0.00021 -0.00042 -0.00021 2.03060 R2 2.02866 -0.00026 -0.00026 -0.00007 -0.00032 2.02833 R3 2.48305 0.00264 0.00258 0.00201 0.00459 2.48764 R4 2.03401 0.00045 -0.00027 0.00039 0.00012 2.03413 R5 2.86716 -0.00386 0.00429 -0.02633 -0.02204 2.84512 R6 2.91470 0.00641 0.01505 -0.01166 0.00339 2.91809 R7 2.05045 0.00179 0.00751 -0.01927 -0.01175 2.03870 R8 2.00533 0.01808 0.03216 0.00904 0.04121 2.04654 R9 2.84053 0.00712 0.02094 -0.01915 0.00179 2.84232 R10 1.93258 0.05150 0.07565 0.08915 0.16481 2.09739 R11 2.05070 0.00128 0.00748 -0.01055 -0.00307 2.04763 R12 2.50176 -0.01055 -0.00357 -0.02874 -0.03231 2.46945 R13 2.00418 0.01255 0.02494 -0.00903 0.01591 2.02009 R14 2.03755 -0.00263 0.00619 -0.01422 -0.00803 2.02952 R15 2.03428 -0.00233 -0.00558 -0.00157 -0.00714 2.02713 A1 2.03035 -0.00023 -0.00099 0.00042 -0.00057 2.02978 A2 2.12660 0.00045 0.00104 0.00007 0.00111 2.12771 A3 2.12622 -0.00022 -0.00005 -0.00049 -0.00054 2.12568 A4 2.08133 0.00161 0.00184 0.00645 0.00828 2.08960 A5 2.18352 -0.00146 -0.00079 -0.00524 -0.00604 2.17748 A6 2.01817 -0.00015 -0.00102 -0.00108 -0.00211 2.01606 A7 1.97410 -0.00497 -0.01548 0.01620 0.00064 1.97474 A8 1.90393 0.00057 0.00210 0.00096 0.00294 1.90688 A9 1.89920 0.00197 0.00480 0.00151 0.00628 1.90549 A10 1.89371 0.00259 0.01330 -0.01667 -0.00338 1.89033 A11 1.90804 0.00149 0.00469 -0.00275 0.00194 1.90998 A12 1.88277 -0.00155 -0.00922 0.00011 -0.00904 1.87373 A13 1.91726 0.00790 0.04522 -0.03088 0.01611 1.93338 A14 1.92104 -0.00151 -0.02685 0.03731 0.00924 1.93028 A15 1.87598 -0.00011 0.02721 -0.00440 0.02588 1.90186 A16 1.97382 -0.00621 -0.03641 -0.01076 -0.04815 1.92567 A17 1.87607 0.00023 0.01952 -0.01235 0.01097 1.88704 A18 1.89649 -0.00009 -0.03196 0.02072 -0.01223 1.88426 A19 2.18617 -0.00147 0.00685 -0.02868 -0.02160 2.16457 A20 2.01699 0.00112 0.00133 -0.00227 -0.00071 2.01628 A21 2.08000 0.00035 -0.00870 0.03076 0.02230 2.10230 A22 2.13352 -0.00090 0.00045 -0.01517 -0.00945 2.12406 A23 2.12241 0.00040 -0.01216 0.01841 0.01152 2.13393 A24 2.02553 0.00070 -0.00011 -0.00599 -0.00083 2.02469 D1 -3.13131 -0.00005 0.00186 -0.00138 0.00050 -3.13081 D2 0.03089 -0.00022 -0.00019 -0.00933 -0.00953 0.02136 D3 0.00617 -0.00003 0.00158 -0.00127 0.00033 0.00651 D4 -3.11482 -0.00020 -0.00046 -0.00921 -0.00969 -3.12451 D5 -2.39355 0.00072 -0.01834 0.07711 0.05874 -2.33481 D6 1.78047 0.00030 -0.02643 0.08696 0.06054 1.84101 D7 -0.26950 0.00072 -0.01928 0.08543 0.06615 -0.20334 D8 0.76798 0.00054 -0.02035 0.06933 0.04898 0.81696 D9 -1.34118 0.00012 -0.02844 0.07919 0.05078 -1.29041 D10 2.89204 0.00054 -0.02129 0.07766 0.05639 2.94843 D11 1.25873 0.00220 0.06880 -0.09934 -0.03151 1.22722 D12 -2.84005 -0.00122 0.03352 -0.10861 -0.07518 -2.91523 D13 -0.77743 -0.00223 -0.00450 -0.06568 -0.06920 -0.84664 D14 -2.90950 0.00151 0.07045 -0.09930 -0.02974 -2.93924 D15 -0.72510 -0.00191 0.03517 -0.10858 -0.07341 -0.79851 D16 1.33752 -0.00292 -0.00285 -0.06564 -0.06743 1.27009 D17 -0.86035 0.00195 0.06976 -0.11018 -0.04139 -0.90173 D18 1.32406 -0.00147 0.03448 -0.11946 -0.08506 1.23900 D19 -2.89651 -0.00248 -0.00354 -0.07652 -0.07908 -2.97559 D20 -2.40239 -0.00075 -0.03821 0.03246 -0.00480 -2.40719 D21 0.74726 -0.00116 -0.06698 0.06112 -0.00477 0.74249 D22 1.72702 -0.00027 -0.00900 0.01475 0.00557 1.73259 D23 -1.40651 -0.00069 -0.03776 0.04341 0.00560 -1.40092 D24 -0.36628 0.00347 0.03906 0.00380 0.04189 -0.32440 D25 2.78337 0.00306 0.01029 0.03246 0.04191 2.82528 D26 0.01768 0.00012 0.08974 -0.14464 -0.05492 -0.03724 D27 -3.05816 -0.00371 -0.06350 -0.09232 -0.15599 3.06904 D28 -3.13224 0.00055 0.11918 -0.17441 -0.05506 3.09588 D29 0.07511 -0.00328 -0.03407 -0.12208 -0.15613 -0.08102 Item Value Threshold Converged? Maximum Force 0.051496 0.000450 NO RMS Force 0.007297 0.000300 NO Maximum Displacement 0.225075 0.001800 NO RMS Displacement 0.057053 0.001200 NO Predicted change in Energy=-6.773996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570528 0.306045 0.846446 2 1 0 -4.428773 -0.634075 0.345721 3 1 0 -5.214347 0.295109 1.705196 4 6 0 -3.983945 1.409784 0.433418 5 1 0 -4.142817 2.330687 0.967610 6 6 0 -3.086868 1.505778 -0.771901 7 6 0 -1.785902 2.291670 -0.499185 8 6 0 -0.869886 1.510607 0.402557 9 1 0 -3.617886 1.996742 -1.572434 10 1 0 -2.840279 0.507666 -1.112216 11 1 0 -1.271682 2.538050 -1.451409 12 1 0 -2.034111 3.222402 -0.002962 13 6 0 -0.194018 2.035501 1.390159 14 1 0 -0.228293 3.088032 1.600941 15 1 0 0.400818 1.441489 2.056516 16 1 0 -0.788769 0.467205 0.184698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074545 0.000000 3 H 1.073347 1.824467 0.000000 4 C 1.316401 2.093543 2.091366 0.000000 5 H 2.072870 3.042751 2.415737 1.076413 0.000000 6 C 2.501930 2.762022 3.482513 1.505575 2.195769 7 C 3.675265 4.032198 4.538699 2.545361 2.776339 8 C 3.916983 4.155547 4.695598 3.115843 3.421096 9 H 3.101123 3.355303 4.023320 2.121782 2.615129 10 H 2.621215 2.439768 3.690418 2.123857 3.057072 11 H 4.598301 4.822788 5.526260 3.490262 3.760063 12 H 3.957277 4.552845 4.647660 2.697751 2.486726 13 C 4.737139 5.113769 5.322773 3.958588 3.982298 14 H 5.211882 5.750973 5.715944 4.276043 4.037100 15 H 5.240972 5.528086 5.741750 4.675639 4.756155 16 H 3.842602 3.806360 4.682656 3.340579 3.916013 6 7 8 9 10 6 C 0.000000 7 C 1.544186 0.000000 8 C 2.508861 1.504089 0.000000 9 H 1.078832 2.143597 3.418833 0.000000 10 H 1.082981 2.161062 2.680089 1.741786 0.000000 11 H 2.195954 1.109890 2.157376 2.410878 2.588051 12 H 2.155542 1.083561 2.109528 2.544372 3.041405 13 C 3.650163 2.483815 1.306778 4.527839 3.949539 14 H 4.037989 2.733289 2.082315 4.769755 4.565302 15 H 4.490882 3.469317 2.086875 5.443121 4.627915 16 H 2.697216 2.188755 1.068986 3.664819 2.427410 11 12 13 14 15 11 H 0.000000 12 H 1.774157 0.000000 13 C 3.080329 2.595277 0.000000 14 H 3.272305 2.418995 1.073977 0.000000 15 H 4.037975 3.652667 1.072712 1.820558 0.000000 16 H 2.682994 3.029390 2.065531 3.031272 2.422405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363315 -0.895085 0.141765 2 1 0 2.566692 -0.809232 1.193389 3 1 0 2.897436 -1.662925 -0.384741 4 6 0 1.503484 -0.106042 -0.467344 5 1 0 1.319209 -0.229508 -1.520655 6 6 0 0.734995 1.003565 0.199702 7 6 0 -0.764822 1.009259 -0.167759 8 6 0 -1.471583 -0.162293 0.456933 9 1 0 1.158242 1.952988 -0.088978 10 1 0 0.842516 0.915075 1.273693 11 1 0 -1.240840 1.960503 0.149097 12 1 0 -0.864146 0.928105 -1.243702 13 6 0 -2.364244 -0.891035 -0.159314 14 1 0 -2.677714 -0.670624 -1.162600 15 1 0 -2.803638 -1.760101 0.290540 16 1 0 -1.204624 -0.374489 1.470065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4979010 1.9756601 1.6895442 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 217.9223639982 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007793 -0.001147 -0.001000 Ang= -0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722754. 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) = -231.689050560 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0015 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 0.000649934 0.000630713 0.000625529 2 1 0.000016418 -0.000054383 -0.000071402 3 1 -0.000048374 0.000023325 -0.000139417 4 6 0.000534111 -0.000094934 0.003100137 5 1 -0.000765590 0.000283572 -0.000093930 6 6 0.002007032 -0.001309141 -0.003847465 7 6 0.004988774 0.003391295 -0.007073756 8 6 -0.001162407 0.000407315 -0.007143365 9 1 -0.004088475 0.002620395 -0.003924871 10 1 0.000279753 -0.000983730 -0.002282903 11 1 -0.008831241 -0.005448137 0.011973373 12 1 0.000152451 0.003280951 -0.003642367 13 6 0.004784812 0.002841158 0.012140090 14 1 -0.001558588 0.000440215 0.001699067 15 1 0.003417131 -0.000141270 -0.002188577 16 1 -0.000375742 -0.005887343 0.000869858 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140090 RMS 0.003893307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015573476 RMS 0.003281649 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 18 19 DE= -4.02D-03 DEPred=-6.77D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 6.3067D-01 1.1683D+00 Trust test= 5.94D-01 RLast= 3.89D-01 DXMaxT set to 6.31D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00251 0.00322 0.01261 0.01715 Eigenvalues --- 0.01961 0.02681 0.02682 0.03487 0.03871 Eigenvalues --- 0.03971 0.04287 0.06343 0.06792 0.09729 Eigenvalues --- 0.12600 0.12636 0.13825 0.14010 0.15874 Eigenvalues --- 0.15996 0.16001 0.16698 0.17418 0.19438 Eigenvalues --- 0.20394 0.21576 0.22822 0.25910 0.26866 Eigenvalues --- 0.31482 0.33278 0.34708 0.37104 0.37220 Eigenvalues --- 0.37231 0.37313 0.40049 0.46008 0.50026 Eigenvalues --- 0.55857 0.68238 RFO step: Lambda=-5.04482815D-03 EMin= 1.84589422D-03 Quartic linear search produced a step of -0.25673. Iteration 1 RMS(Cart)= 0.07446231 RMS(Int)= 0.02650777 Iteration 2 RMS(Cart)= 0.02704858 RMS(Int)= 0.00203154 Iteration 3 RMS(Cart)= 0.00178242 RMS(Int)= 0.00091055 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00091054 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 0.00008 0.00005 0.00112 0.00118 2.03177 R2 2.02833 -0.00008 0.00008 -0.00073 -0.00064 2.02769 R3 2.48764 -0.00065 -0.00118 -0.00096 -0.00214 2.48550 R4 2.03413 0.00031 -0.00003 0.00218 0.00215 2.03628 R5 2.84512 0.00246 0.00566 -0.00760 -0.00194 2.84319 R6 2.91809 0.00180 -0.00087 0.01381 0.01294 2.93103 R7 2.03870 0.00612 0.00302 0.00581 0.00882 2.04752 R8 2.04654 0.00169 -0.01058 0.04243 0.03186 2.07839 R9 2.84232 0.00755 -0.00046 0.03010 0.02964 2.87195 R10 2.09739 -0.01557 -0.04231 0.05090 0.00859 2.10598 R11 2.04763 0.00112 0.00079 -0.00328 -0.00249 2.04514 R12 2.46945 0.01350 0.00829 0.02421 0.03251 2.50196 R13 2.02009 0.00554 -0.00408 0.04830 0.04422 2.06431 R14 2.02952 0.00081 0.00206 -0.01261 -0.01055 2.01897 R15 2.02713 0.00061 0.00183 0.00349 0.00533 2.03246 A1 2.02978 0.00002 0.00015 0.00015 0.00029 2.03007 A2 2.12771 -0.00005 -0.00028 -0.00135 -0.00163 2.12608 A3 2.12568 0.00003 0.00014 0.00120 0.00134 2.12703 A4 2.08960 -0.00045 -0.00212 -0.00041 -0.00254 2.08707 A5 2.17748 0.00037 0.00155 -0.00675 -0.00520 2.17228 A6 2.01606 0.00007 0.00054 0.00721 0.00776 2.02381 A7 1.97474 -0.00541 -0.00017 -0.03010 -0.03016 1.94458 A8 1.90688 0.00093 -0.00076 0.01901 0.01817 1.92504 A9 1.90549 0.00220 -0.00161 0.01947 0.01784 1.92333 A10 1.89033 0.00262 0.00087 0.00117 0.00216 1.89249 A11 1.90998 0.00096 -0.00050 0.00772 0.00736 1.91734 A12 1.87373 -0.00113 0.00232 -0.01703 -0.01484 1.85889 A13 1.93338 0.00458 -0.00414 0.08396 0.07871 2.01208 A14 1.93028 -0.00378 -0.00237 -0.02979 -0.03139 1.89889 A15 1.90186 -0.00063 -0.00664 0.00678 -0.00298 1.89888 A16 1.92567 -0.00073 0.01236 -0.05716 -0.04367 1.88201 A17 1.88704 0.00050 -0.00282 0.03518 0.03038 1.91742 A18 1.88426 0.00004 0.00314 -0.03992 -0.03685 1.84741 A19 2.16457 0.00389 0.00554 0.01628 0.02129 2.18586 A20 2.01628 -0.00089 0.00018 -0.00566 -0.00603 2.01025 A21 2.10230 -0.00300 -0.00573 -0.01019 -0.01645 2.08585 A22 2.12406 0.00059 0.00243 0.00535 0.00449 2.12855 A23 2.13393 -0.00060 -0.00296 -0.01634 -0.02258 2.11135 A24 2.02469 0.00005 0.00021 0.01491 0.01181 2.03650 D1 -3.13081 -0.00004 -0.00013 0.00031 0.00017 -3.13064 D2 0.02136 0.00001 0.00245 -0.00539 -0.00293 0.01843 D3 0.00651 0.00008 -0.00009 0.00151 0.00142 0.00793 D4 -3.12451 0.00014 0.00249 -0.00418 -0.00168 -3.12619 D5 -2.33481 0.00082 -0.01508 0.04854 0.03346 -2.30136 D6 1.84101 0.00039 -0.01554 0.05353 0.03812 1.87913 D7 -0.20334 -0.00003 -0.01698 0.05207 0.03498 -0.16836 D8 0.81696 0.00087 -0.01257 0.04310 0.03051 0.84747 D9 -1.29041 0.00045 -0.01304 0.04809 0.03518 -1.25523 D10 2.94843 0.00003 -0.01448 0.04663 0.03203 2.98046 D11 1.22722 0.00066 0.00809 -0.01548 -0.00710 1.22012 D12 -2.91523 0.00027 0.01930 -0.05092 -0.03192 -2.94715 D13 -0.84664 -0.00232 0.01777 -0.11332 -0.09561 -0.94225 D14 -2.93924 0.00018 0.00764 -0.01008 -0.00210 -2.94135 D15 -0.79851 -0.00021 0.01885 -0.04552 -0.02692 -0.82543 D16 1.27009 -0.00280 0.01731 -0.10792 -0.09061 1.17947 D17 -0.90173 0.00082 0.01063 -0.02552 -0.01459 -0.91633 D18 1.23900 0.00044 0.02184 -0.06096 -0.03941 1.19959 D19 -2.97559 -0.00215 0.02030 -0.12336 -0.10310 -3.07869 D20 -2.40719 -0.00080 0.00123 0.01831 0.01843 -2.38876 D21 0.74249 -0.00079 0.00122 -0.04313 -0.04318 0.69931 D22 1.73259 0.00137 -0.00143 0.03806 0.03680 1.76939 D23 -1.40092 0.00138 -0.00144 -0.02338 -0.02481 -1.42573 D24 -0.32440 0.00144 -0.01075 0.09778 0.08822 -0.23618 D25 2.82528 0.00145 -0.01076 0.03634 0.02661 2.85189 D26 -0.03724 0.00188 0.01410 0.13236 0.14676 0.10951 D27 3.06904 0.00343 0.04005 0.27110 0.31110 -2.90305 D28 3.09588 0.00189 0.01414 0.19670 0.21088 -2.97642 D29 -0.08102 0.00343 0.04008 0.33545 0.37523 0.29421 Item Value Threshold Converged? Maximum Force 0.015573 0.000450 NO RMS Force 0.003282 0.000300 NO Maximum Displacement 0.479494 0.001800 NO RMS Displacement 0.093725 0.001200 NO Predicted change in Energy=-3.681568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.598044 0.317628 0.833806 2 1 0 -4.460984 -0.622866 0.331143 3 1 0 -5.237477 0.307718 1.695415 4 6 0 -4.011337 1.418551 0.417057 5 1 0 -4.165885 2.339761 0.954273 6 6 0 -3.120238 1.503013 -0.792272 7 6 0 -1.800813 2.252961 -0.472270 8 6 0 -0.836650 1.510607 0.438231 9 1 0 -3.625386 2.026003 -1.595567 10 1 0 -2.894824 0.494614 -1.169055 11 1 0 -1.269791 2.469184 -1.427901 12 1 0 -2.042676 3.216931 -0.043887 13 6 0 -0.165315 2.051177 1.443227 14 1 0 -0.330348 3.059282 1.756195 15 1 0 0.654555 1.530205 1.904930 16 1 0 -0.752072 0.437922 0.249829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075168 0.000000 3 H 1.073006 1.824874 0.000000 4 C 1.315270 2.092115 2.090830 0.000000 5 H 2.071303 3.041798 2.413877 1.077551 0.000000 6 C 2.496634 2.753003 3.478509 1.504549 2.200897 7 C 3.643604 3.999046 4.504830 2.524591 2.763354 8 C 3.965825 4.207015 4.732307 3.176092 3.469525 9 H 3.125134 3.380376 4.047456 2.137431 2.625313 10 H 2.635097 2.439716 3.705151 2.148490 3.086857 11 H 4.563089 4.778988 5.492684 3.467531 3.752181 12 H 3.963106 4.553340 4.657838 2.705969 2.504750 13 C 4.798508 5.180735 5.369365 4.030525 4.040659 14 H 5.155647 5.714118 5.626252 4.246760 3.983985 15 H 5.496131 5.768992 6.021164 4.898652 4.979536 16 H 3.891916 3.858486 4.714396 3.407699 3.970814 6 7 8 9 10 6 C 0.000000 7 C 1.551034 0.000000 8 C 2.594025 1.519773 0.000000 9 H 1.083501 2.154616 3.489844 0.000000 10 H 1.099838 2.184983 2.802086 1.749510 0.000000 11 H 2.182124 1.114436 2.142178 2.402779 2.570342 12 H 2.158410 1.082242 2.144406 2.516146 3.066458 13 C 3.745599 2.526797 1.323981 4.605105 4.086212 14 H 4.086581 2.788992 2.095654 4.812406 4.659522 15 H 4.639472 3.493178 2.091718 5.551323 4.808318 16 H 2.797965 2.217127 1.092384 3.766089 2.570571 11 12 13 14 15 11 H 0.000000 12 H 1.752703 0.000000 13 C 3.104509 2.663640 0.000000 14 H 3.371830 2.489421 1.068392 0.000000 15 H 3.961383 3.730682 1.075532 1.824893 0.000000 16 H 2.684928 3.078120 2.090711 3.052625 2.431263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359158 -0.929839 0.159161 2 1 0 2.565775 -0.825725 1.209140 3 1 0 2.870157 -1.724382 -0.349684 4 6 0 1.523475 -0.129223 -0.465806 5 1 0 1.335227 -0.272484 -1.517069 6 6 0 0.791358 1.012978 0.184619 7 6 0 -0.718711 0.992387 -0.168897 8 6 0 -1.516096 -0.140867 0.455300 9 1 0 1.206493 1.959430 -0.140751 10 1 0 0.920032 0.974066 1.276211 11 1 0 -1.177483 1.953554 0.159209 12 1 0 -0.824476 0.966785 -1.245655 13 6 0 -2.427601 -0.868900 -0.170839 14 1 0 -2.606162 -0.771645 -1.219705 15 1 0 -3.102793 -1.501605 0.377402 16 1 0 -1.256274 -0.377216 1.489676 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4861404 1.9181513 1.6497369 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 216.2076988996 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= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.007525 0.002102 0.010257 Ang= 1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722643. 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) = -231.686294776 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0022 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 -0.000245386 -0.001150911 0.001157339 2 1 -0.000277779 0.000372788 0.000167048 3 1 0.000083947 -0.000122303 0.000355921 4 6 -0.002529742 -0.001792955 0.000607193 5 1 0.000097863 -0.000103469 -0.001300591 6 6 0.010337522 -0.009748688 -0.001534946 7 6 0.008733083 0.004001085 -0.012240106 8 6 -0.009584374 -0.009499380 0.007357511 9 1 -0.001848393 0.002682107 0.000114380 10 1 -0.001827228 0.008512286 0.004108257 11 1 -0.007870123 -0.005604361 0.013975302 12 1 0.000247426 0.002336275 0.001709644 13 6 0.003566694 -0.005141913 -0.016270332 14 1 0.002212593 0.005768757 -0.001434910 15 1 -0.008200371 -0.002830033 0.007785047 16 1 0.007104264 0.012320715 -0.004556756 ------------------------------------------------------------------- Cartesian Forces: Max 0.016270332 RMS 0.006125099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016821275 RMS 0.004002911 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 18 20 19 DE= 2.76D-03 DEPred=-3.68D-03 R=-7.49D-01 Trust test=-7.49D-01 RLast= 6.12D-01 DXMaxT set to 3.15D-01 ITU= -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00251 0.01255 0.01472 0.01702 Eigenvalues --- 0.01979 0.02680 0.02682 0.03505 0.04030 Eigenvalues --- 0.04145 0.04260 0.06330 0.06676 0.10053 Eigenvalues --- 0.12164 0.12970 0.13818 0.14427 0.15874 Eigenvalues --- 0.15995 0.16006 0.16548 0.17122 0.19077 Eigenvalues --- 0.20021 0.21762 0.22835 0.25788 0.26895 Eigenvalues --- 0.29613 0.33494 0.34223 0.36341 0.37221 Eigenvalues --- 0.37231 0.37252 0.40227 0.46148 0.48860 Eigenvalues --- 0.55836 0.67755 RFO step: Lambda=-4.97065775D-03 EMin= 1.87751393D-03 Quartic linear search produced a step of -0.66470. Iteration 1 RMS(Cart)= 0.08521190 RMS(Int)= 0.03439377 Iteration 2 RMS(Cart)= 0.03564712 RMS(Int)= 0.00347699 Iteration 3 RMS(Cart)= 0.00300076 RMS(Int)= 0.00145982 Iteration 4 RMS(Cart)= 0.00001123 RMS(Int)= 0.00145978 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 -0.00044 -0.00078 -0.00028 -0.00106 2.03071 R2 2.02769 0.00024 0.00043 0.00023 0.00066 2.02834 R3 2.48550 0.00148 0.00142 -0.00339 -0.00197 2.48353 R4 2.03628 -0.00075 -0.00143 -0.00026 -0.00169 2.03459 R5 2.84319 0.00265 0.00129 0.06195 0.06324 2.90643 R6 2.93103 -0.00333 -0.00860 0.03069 0.02209 2.95312 R7 2.04752 0.00207 -0.00587 0.04943 0.04356 2.09108 R8 2.07839 -0.00959 -0.02117 0.00246 -0.01872 2.05968 R9 2.87195 -0.00768 -0.01970 0.04627 0.02657 2.89853 R10 2.10598 -0.01682 -0.00571 -0.11908 -0.12479 1.98119 R11 2.04514 0.00270 0.00166 0.02659 0.02825 2.07339 R12 2.50196 -0.00966 -0.02161 0.04006 0.01845 2.52041 R13 2.06431 -0.01076 -0.02939 0.03166 0.00227 2.06658 R14 2.01897 0.00468 0.00701 0.00923 0.01625 2.03522 R15 2.03246 -0.00154 -0.00354 0.00339 -0.00015 2.03231 A1 2.03007 -0.00012 -0.00020 -0.00076 -0.00096 2.02912 A2 2.12608 0.00011 0.00108 0.00377 0.00485 2.13093 A3 2.12703 0.00001 -0.00089 -0.00300 -0.00390 2.12313 A4 2.08707 -0.00028 0.00169 0.00296 0.00465 2.09172 A5 2.17228 0.00231 0.00346 0.01434 0.01779 2.19007 A6 2.02381 -0.00202 -0.00516 -0.01727 -0.02243 2.00139 A7 1.94458 0.00277 0.02005 -0.06419 -0.04392 1.90066 A8 1.92504 -0.00138 -0.01208 -0.04338 -0.05404 1.87100 A9 1.92333 -0.00129 -0.01186 -0.00502 -0.01706 1.90627 A10 1.89249 -0.00046 -0.00143 0.08142 0.07846 1.97095 A11 1.91734 -0.00101 -0.00489 0.01554 0.00873 1.92607 A12 1.85889 0.00130 0.00987 0.02095 0.02847 1.88736 A13 2.01208 -0.00852 -0.05232 0.03444 -0.01748 1.99460 A14 1.89889 0.00163 0.02087 -0.08197 -0.06141 1.83748 A15 1.89888 0.00341 0.00198 0.04423 0.04867 1.94755 A16 1.88201 0.00269 0.02903 -0.00153 0.02549 1.90750 A17 1.91742 0.00171 -0.02019 0.02323 0.00418 1.92160 A18 1.84741 -0.00032 0.02450 -0.02567 -0.00037 1.84704 A19 2.18586 -0.00268 -0.01415 0.04175 0.02672 2.21258 A20 2.01025 0.00132 0.00401 0.01179 0.01487 2.02513 A21 2.08585 0.00143 0.01093 -0.05112 -0.04103 2.04482 A22 2.12855 -0.00101 -0.00298 0.03074 0.02206 2.15061 A23 2.11135 0.00249 0.01501 -0.01833 -0.00902 2.10233 A24 2.03650 -0.00080 -0.00785 0.00195 -0.01164 2.02486 D1 -3.13064 -0.00008 -0.00011 -0.00213 -0.00223 -3.13287 D2 0.01843 -0.00026 0.00195 -0.00692 -0.00499 0.01344 D3 0.00793 -0.00016 -0.00094 -0.00150 -0.00243 0.00550 D4 -3.12619 -0.00035 0.00112 -0.00629 -0.00519 -3.13138 D5 -2.30136 0.00070 -0.02224 0.08746 0.06547 -2.23589 D6 1.87913 0.00039 -0.02534 0.05636 0.03046 1.90960 D7 -0.16836 0.00041 -0.02325 0.05997 0.03699 -0.13137 D8 0.84747 0.00051 -0.02028 0.08275 0.06274 0.91020 D9 -1.25523 0.00020 -0.02338 0.05165 0.02774 -1.22749 D10 2.98046 0.00022 -0.02129 0.05526 0.03426 3.01472 D11 1.22012 -0.00053 0.00472 -0.03808 -0.03341 1.18671 D12 -2.94715 -0.00163 0.02122 -0.07869 -0.05612 -3.00327 D13 -0.94225 0.00068 0.06355 -0.12917 -0.06541 -1.00766 D14 -2.94135 -0.00081 0.00140 -0.07858 -0.07890 -3.02024 D15 -0.82543 -0.00191 0.01789 -0.11919 -0.10160 -0.92703 D16 1.17947 0.00040 0.06023 -0.16967 -0.11090 1.06858 D17 -0.91633 -0.00006 0.00970 0.00094 0.01074 -0.90559 D18 1.19959 -0.00116 0.02620 -0.03967 -0.01197 1.18762 D19 -3.07869 0.00115 0.06853 -0.09015 -0.02126 -3.09995 D20 -2.38876 -0.00081 -0.01225 -0.06002 -0.07227 -2.46104 D21 0.69931 0.00075 0.02870 -0.00853 0.02141 0.72072 D22 1.76939 0.00077 -0.02446 0.02405 -0.00080 1.76859 D23 -1.42573 0.00233 0.01649 0.07554 0.09289 -1.33284 D24 -0.23618 -0.00122 -0.05864 0.04316 -0.01695 -0.25313 D25 2.85189 0.00034 -0.01769 0.09465 0.07673 2.92862 D26 0.10951 -0.00282 -0.09755 0.00093 -0.09783 0.01169 D27 -2.90305 -0.00920 -0.20679 -0.13521 -0.34268 3.03746 D28 -2.97642 -0.00443 -0.14018 -0.05455 -0.19405 3.11272 D29 0.29421 -0.01082 -0.24941 -0.19069 -0.43890 -0.14469 Item Value Threshold Converged? Maximum Force 0.016821 0.000450 NO RMS Force 0.004003 0.000300 NO Maximum Displacement 0.481894 0.001800 NO RMS Displacement 0.110075 0.001200 NO Predicted change in Energy=-3.987470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.519125 0.300887 0.869292 2 1 0 -4.355334 -0.650355 0.396967 3 1 0 -5.129887 0.293959 1.751906 4 6 0 -4.000048 1.412758 0.398660 5 1 0 -4.181101 2.345200 0.905577 6 6 0 -3.125636 1.526352 -0.861495 7 6 0 -1.812532 2.292205 -0.499101 8 6 0 -0.873008 1.524403 0.439207 9 1 0 -3.727873 2.043976 -1.632102 10 1 0 -2.892644 0.526638 -1.227887 11 1 0 -1.328307 2.458645 -1.413959 12 1 0 -2.025727 3.286894 -0.088047 13 6 0 -0.154683 2.033022 1.441299 14 1 0 -0.171210 3.076061 1.709075 15 1 0 0.399548 1.386184 2.097824 16 1 0 -0.759719 0.455863 0.235940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073353 1.824150 0.000000 4 C 1.314227 2.093483 2.087947 0.000000 5 H 2.072388 3.043418 2.413308 1.076658 0.000000 6 C 2.537557 2.798917 3.516487 1.538015 2.215189 7 C 3.628152 3.990920 4.479382 2.522821 2.754279 8 C 3.869901 4.105844 4.621493 3.129295 3.440159 9 H 3.149827 3.430780 4.059521 2.143947 2.595374 10 H 2.663562 2.482927 3.733439 2.158057 3.085282 11 H 4.477775 4.701939 5.400053 3.393769 3.678526 12 H 4.006216 4.600461 4.688165 2.765359 2.553373 13 C 4.730310 5.092800 5.279533 4.032202 4.073880 14 H 5.226011 5.754537 5.685983 4.375358 4.154395 15 H 5.184641 5.445117 5.646881 4.716387 4.829442 16 H 3.815532 3.765381 4.628471 3.382582 3.965334 6 7 8 9 10 6 C 0.000000 7 C 1.562723 0.000000 8 C 2.601185 1.533834 0.000000 9 H 1.106553 2.239161 3.565184 0.000000 10 H 1.089934 2.194311 2.802440 1.778571 0.000000 11 H 2.098757 1.048399 2.124694 2.444884 2.492875 12 H 2.215295 1.097189 2.170975 2.612710 3.109630 13 C 3.792906 2.565305 1.333744 4.713131 4.109766 14 H 4.211658 2.860840 2.124318 4.987837 4.746737 15 H 4.604795 3.529616 2.095116 5.601843 4.757909 16 H 2.819198 2.240726 1.093586 3.849887 2.587889 11 12 13 14 15 11 H 0.000000 12 H 1.711851 0.000000 13 C 3.116255 2.722480 0.000000 14 H 3.387243 2.591009 1.076990 0.000000 15 H 4.058111 3.777921 1.075452 1.825534 0.000000 16 H 2.656425 3.118089 2.075184 3.062990 2.382437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283401 -1.003145 0.134624 2 1 0 2.472751 -0.967929 1.191832 3 1 0 2.753425 -1.802695 -0.405638 4 6 0 1.517193 -0.121191 -0.467269 5 1 0 1.345515 -0.195476 -1.527552 6 6 0 0.812722 1.063186 0.215711 7 6 0 -0.704085 1.034517 -0.159229 8 6 0 -1.478753 -0.147902 0.436103 9 1 0 1.322663 1.985666 -0.121114 10 1 0 0.938011 0.981120 1.295306 11 1 0 -1.098313 1.930783 0.215515 12 1 0 -0.852139 1.073611 -1.245680 13 6 0 -2.435323 -0.858519 -0.162954 14 1 0 -2.766085 -0.671240 -1.170639 15 1 0 -2.846896 -1.729949 0.314346 16 1 0 -1.239865 -0.405569 1.471704 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1086962 1.9713960 1.6587524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5075295185 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.005891 -0.000271 0.016078 Ang= -1.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013514 -0.002255 0.005715 Ang= -1.70 deg. Keep R1 ints in memory in canonical form, NReq=4722627. 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) = -231.684824352 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0027 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 0.000005093 -0.001448715 0.000471892 2 1 -0.000095408 0.000103135 -0.000267529 3 1 0.000211028 -0.000289728 0.000327687 4 6 0.004067018 -0.000279483 -0.010860339 5 1 -0.000203422 0.000001499 -0.000502322 6 6 -0.013618235 -0.000018766 0.023270241 7 6 -0.006439934 0.000986281 0.013404763 8 6 0.006005020 -0.002163234 0.006726485 9 1 0.015041722 -0.001946642 0.007787821 10 1 0.000513980 0.004816535 -0.000073698 11 1 0.019823549 0.005123865 -0.024599952 12 1 -0.002276659 -0.009854560 -0.000426807 13 6 -0.020148217 -0.006304635 -0.009992491 14 1 -0.001779608 -0.001667429 -0.001765290 15 1 0.005085971 0.001983034 -0.004956050 16 1 -0.006191898 0.010958844 0.001455589 ------------------------------------------------------------------- Cartesian Forces: Max 0.024599952 RMS 0.008395361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031435862 RMS 0.007079899 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.08594974 RMS(Int)= 0.03360241 Iteration 2 RMS(Cart)= 0.03388588 RMS(Int)= 0.00294908 Iteration 3 RMS(Cart)= 0.00288963 RMS(Int)= 0.00000710 Iteration 4 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 18 21 20 19 DE= 2.76D-03 DEPred=-3.99D-03 R=-6.91D-01 Trust test=-6.91D-01 RLast= 6.12D-01 DXMaxT set to 1.58D-01 ITU= -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66470. Iteration 1 RMS(Cart)= 0.05857712 RMS(Int)= 0.00696022 Iteration 2 RMS(Cart)= 0.00661167 RMS(Int)= 0.00143082 Iteration 3 RMS(Cart)= 0.00011910 RMS(Int)= 0.00142607 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00142607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 -0.00044 -0.00078 0.00000 -0.00184 2.02993 R2 2.02769 0.00024 0.00043 0.00000 0.00108 2.02877 R3 2.48550 0.00148 0.00142 0.00000 -0.00055 2.48495 R4 2.03628 -0.00075 -0.00143 0.00000 -0.00312 2.03316 R5 2.84319 0.00265 0.00129 0.00000 0.06453 2.90772 R6 2.93103 -0.00333 -0.00860 0.00000 0.01349 2.94452 R7 2.04752 0.00207 -0.00587 0.00000 0.03770 2.08522 R8 2.07839 -0.00959 -0.02117 0.00000 -0.03989 2.03850 R9 2.87195 -0.00768 -0.01970 0.00000 0.00687 2.87883 R10 2.10598 -0.01682 -0.00571 0.00000 -0.13050 1.97548 R11 2.04514 0.00270 0.00166 0.00000 0.02990 2.07504 R12 2.50196 -0.00966 -0.02161 0.00000 -0.00316 2.49880 R13 2.06431 -0.01076 -0.02939 0.00000 -0.02712 2.03719 R14 2.01897 0.00468 0.00701 0.00000 0.02326 2.04223 R15 2.03246 -0.00154 -0.00354 0.00000 -0.00369 2.02877 A1 2.03007 -0.00012 -0.00020 0.00000 -0.00115 2.02892 A2 2.12608 0.00011 0.00108 0.00000 0.00594 2.13202 A3 2.12703 0.00001 -0.00089 0.00000 -0.00479 2.12224 A4 2.08707 -0.00028 0.00169 0.00000 0.00634 2.09340 A5 2.17228 0.00231 0.00346 0.00000 0.02125 2.19353 A6 2.02381 -0.00202 -0.00516 0.00000 -0.02758 1.99623 A7 1.94458 0.00277 0.02005 0.00000 -0.02390 1.92068 A8 1.92504 -0.00138 -0.01208 0.00000 -0.06659 1.85845 A9 1.92333 -0.00129 -0.01186 0.00000 -0.02900 1.89433 A10 1.89249 -0.00046 -0.00143 0.00000 0.07727 1.96976 A11 1.91734 -0.00101 -0.00489 0.00000 0.00396 1.92130 A12 1.85889 0.00130 0.00987 0.00000 0.03808 1.89697 A13 2.01208 -0.00852 -0.05232 0.00000 -0.06882 1.94326 A14 1.89889 0.00163 0.02087 0.00000 -0.04075 1.85813 A15 1.89888 0.00341 0.00198 0.00000 0.05225 1.95113 A16 1.88201 0.00269 0.02903 0.00000 0.05313 1.93514 A17 1.91742 0.00171 -0.02019 0.00000 -0.01383 1.90359 A18 1.84741 -0.00032 0.02450 0.00000 0.02380 1.87121 A19 2.18586 -0.00268 -0.01415 0.00000 0.01162 2.19748 A20 2.01025 0.00132 0.00401 0.00000 0.01790 2.02816 A21 2.08585 0.00143 0.01093 0.00000 -0.03103 2.05483 A22 2.12855 -0.00101 -0.00298 0.00000 0.01285 2.14141 A23 2.11135 0.00249 0.01501 0.00000 -0.00023 2.11112 A24 2.03650 -0.00080 -0.00785 0.00000 -0.02585 2.01065 D1 -3.13064 -0.00008 -0.00011 0.00000 -0.00235 -3.13299 D2 0.01843 -0.00026 0.00195 0.00000 -0.00303 0.01539 D3 0.00793 -0.00016 -0.00094 0.00000 -0.00338 0.00455 D4 -3.12619 -0.00035 0.00112 0.00000 -0.00407 -3.13026 D5 -2.30136 0.00070 -0.02224 0.00000 0.04305 -2.25830 D6 1.87913 0.00039 -0.02534 0.00000 0.00547 1.88461 D7 -0.16836 0.00041 -0.02325 0.00000 0.01357 -0.15479 D8 0.84747 0.00051 -0.02028 0.00000 0.04228 0.88975 D9 -1.25523 0.00020 -0.02338 0.00000 0.00470 -1.25053 D10 2.98046 0.00022 -0.02129 0.00000 0.01280 2.99325 D11 1.22012 -0.00053 0.00472 0.00000 -0.02981 1.19031 D12 -2.94715 -0.00163 0.02122 0.00000 -0.03464 -2.98179 D13 -0.94225 0.00068 0.06355 0.00000 -0.00148 -0.94372 D14 -2.94135 -0.00081 0.00140 0.00000 -0.07828 -3.01963 D15 -0.82543 -0.00191 0.01789 0.00000 -0.08312 -0.90855 D16 1.17947 0.00040 0.06023 0.00000 -0.04995 1.12952 D17 -0.91633 -0.00006 0.00970 0.00000 0.01947 -0.89686 D18 1.19959 -0.00116 0.02620 0.00000 0.01463 1.21422 D19 -3.07869 0.00115 0.06853 0.00000 0.04780 -3.03089 D20 -2.38876 -0.00081 -0.01225 0.00000 -0.08476 -2.47352 D21 0.69931 0.00075 0.02870 0.00000 0.05024 0.74955 D22 1.76939 0.00077 -0.02446 0.00000 -0.02507 1.74432 D23 -1.42573 0.00233 0.01649 0.00000 0.10993 -1.31580 D24 -0.23618 -0.00122 -0.05864 0.00000 -0.07608 -0.31226 D25 2.85189 0.00034 -0.01769 0.00000 0.05891 2.91081 D26 0.10951 -0.00282 -0.09755 0.00000 -0.19624 -0.08672 D27 3.38014 -0.00920 -0.20679 0.00000 -0.54920 2.83094 D28 3.30677 -0.00443 -0.14018 0.00000 -0.33449 2.97228 D29 0.29421 -0.01082 -0.24941 0.00000 -0.68745 -0.39325 Item Value Threshold Converged? Maximum Force 0.031436 0.000450 NO RMS Force 0.007080 0.000300 NO Maximum Displacement 0.352978 0.001800 NO RMS Displacement 0.062427 0.001200 NO Predicted change in Energy=-7.666163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.503127 0.292592 0.876325 2 1 0 -4.339126 -0.657479 0.402658 3 1 0 -5.116845 0.284349 1.757151 4 6 0 -3.980732 1.406041 0.411026 5 1 0 -4.161827 2.337300 0.918496 6 6 0 -3.102325 1.528365 -0.846363 7 6 0 -1.799414 2.315340 -0.513211 8 6 0 -0.892625 1.518384 0.415965 9 1 0 -3.720226 2.027030 -1.612608 10 1 0 -2.857672 0.536105 -1.191647 11 1 0 -1.325183 2.503080 -1.425721 12 1 0 -2.017251 3.288662 -0.053928 13 6 0 -0.170872 2.013100 1.407344 14 1 0 -0.099686 3.073163 1.605121 15 1 0 0.212760 1.376729 2.182216 16 1 0 -0.783135 0.469930 0.190330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074193 0.000000 3 H 1.073579 1.823880 0.000000 4 C 1.314979 2.094429 2.088301 0.000000 5 H 2.073426 3.044047 2.414541 1.075902 0.000000 6 C 2.541069 2.804931 3.519112 1.538697 2.211707 7 C 3.651354 4.015795 4.503867 2.537555 2.762474 8 C 3.840602 4.075896 4.600615 3.090154 3.407469 9 H 3.133049 3.413345 4.042618 2.132741 2.588005 10 H 2.653927 2.482168 3.723259 2.141638 3.065588 11 H 4.503887 4.734549 5.424956 3.410143 3.683665 12 H 4.002672 4.601261 4.681174 2.759656 2.539666 13 C 4.691541 5.051309 5.251056 3.984494 4.033832 14 H 5.258613 5.773773 5.742167 4.389496 4.184966 15 H 5.012015 5.293817 5.456983 4.552290 4.653676 16 H 3.786869 3.736470 4.611986 3.339107 3.928468 6 7 8 9 10 6 C 0.000000 7 C 1.558172 0.000000 8 C 2.544867 1.523409 0.000000 9 H 1.103450 2.231887 3.516982 0.000000 10 H 1.078729 2.178501 2.722261 1.773152 0.000000 11 H 2.108071 1.045378 2.132731 2.449037 2.504458 12 H 2.214495 1.098066 2.149295 2.630841 3.094719 13 C 3.729286 2.536144 1.322309 4.660281 4.019349 14 H 4.172771 2.819699 2.111914 4.955450 4.676010 15 H 4.492780 3.492157 2.088440 5.503813 4.638659 16 H 2.752029 2.221111 1.078033 3.781753 2.493581 11 12 13 14 15 11 H 0.000000 12 H 1.725663 0.000000 13 C 3.098188 2.677963 0.000000 14 H 3.318560 2.544786 1.080702 0.000000 15 H 4.080581 3.691717 1.073578 1.818941 0.000000 16 H 2.653138 3.086739 2.058485 3.040651 2.404517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291862 -0.973369 0.128061 2 1 0 2.481379 -0.942585 1.184956 3 1 0 2.779907 -1.757524 -0.419193 4 6 0 1.503899 -0.105103 -0.467251 5 1 0 1.332728 -0.173871 -1.527221 6 6 0 0.770844 1.060115 0.220123 7 6 0 -0.739352 1.041415 -0.163099 8 6 0 -1.449478 -0.163879 0.440030 9 1 0 1.282729 1.983986 -0.099312 10 1 0 0.883425 0.954029 1.287704 11 1 0 -1.147680 1.933463 0.197919 12 1 0 -0.883641 1.035121 -1.251625 13 6 0 -2.390728 -0.883353 -0.147257 14 1 0 -2.806909 -0.625332 -1.110655 15 1 0 -2.639595 -1.864587 0.210255 16 1 0 -1.204630 -0.397658 1.463530 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1273373 2.0101219 1.6847455 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 216.6417343424 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.008295 -0.001588 0.007950 Ang= -1.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.002439 -0.001284 -0.008205 Ang= -0.99 deg. Keep R1 ints in memory in canonical form, NReq=4722756. 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) = -231.681090223 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000480772 -0.000254620 0.000097624 2 1 0.000125418 -0.000171595 -0.000402554 3 1 0.000068509 -0.000209281 -0.000017214 4 6 0.006344294 0.000837332 -0.009085837 5 1 -0.000773550 0.000262490 0.000296055 6 6 -0.018602436 0.005928513 0.021757171 7 6 -0.009457071 -0.001210506 0.018059462 8 6 0.009727799 0.003547242 -0.004376076 9 1 0.013897529 -0.001635068 0.005242334 10 1 0.002060394 -0.001841360 -0.004402943 11 1 0.018969326 0.006335207 -0.026882189 12 1 -0.002113998 -0.009489093 -0.004208621 13 6 -0.019307202 0.004837748 0.007104080 14 1 -0.005444389 -0.003637755 0.000447438 15 1 0.015278513 -0.001789831 -0.008429873 16 1 -0.011253907 -0.001509423 0.004801144 ------------------------------------------------------------------- Cartesian Forces: Max 0.026882189 RMS 0.009079923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033208533 RMS 0.006131300 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 21 22 19 ITU= 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85713. Iteration 1 RMS(Cart)= 0.07258903 RMS(Int)= 0.00787146 Iteration 2 RMS(Cart)= 0.00682613 RMS(Int)= 0.00019942 Iteration 3 RMS(Cart)= 0.00015131 RMS(Int)= 0.00014883 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00035 0.00057 0.00000 0.00057 2.03050 R2 2.02877 -0.00005 -0.00038 0.00000 -0.00038 2.02839 R3 2.48495 0.00016 0.00230 0.00000 0.00230 2.48725 R4 2.03316 0.00050 0.00083 0.00000 0.00083 2.03399 R5 2.90772 -0.01105 -0.05365 0.00000 -0.05365 2.85407 R6 2.94452 -0.00737 -0.02265 0.00000 -0.02265 2.92187 R7 2.08522 -0.01216 -0.03987 0.00000 -0.03987 2.04534 R8 2.03850 0.00357 0.00689 0.00000 0.00689 2.04539 R9 2.87883 -0.00758 -0.03129 0.00000 -0.03129 2.84753 R10 1.97548 0.03321 0.10449 0.00000 0.10449 2.07997 R11 2.07504 -0.00975 -0.02349 0.00000 -0.02349 2.05155 R12 2.49880 -0.00605 -0.02516 0.00000 -0.02516 2.47365 R13 2.03719 -0.00068 -0.01465 0.00000 -0.01465 2.02253 R14 2.04223 -0.00385 -0.01089 0.00000 -0.01089 2.03134 R15 2.02877 0.00044 -0.00140 0.00000 -0.00140 2.02737 A1 2.02892 0.00005 0.00074 0.00000 0.00074 2.02966 A2 2.13202 -0.00051 -0.00369 0.00000 -0.00369 2.12833 A3 2.12224 0.00046 0.00295 0.00000 0.00295 2.12519 A4 2.09340 0.00068 -0.00326 0.00000 -0.00326 2.09015 A5 2.19353 -0.00239 -0.01376 0.00000 -0.01376 2.17977 A6 1.99623 0.00171 0.01699 0.00000 0.01699 2.01323 A7 1.92068 0.00630 0.04634 0.00000 0.04632 1.96700 A8 1.85845 0.00380 0.04150 0.00000 0.04131 1.89977 A9 1.89433 -0.00072 0.00957 0.00000 0.00959 1.90391 A10 1.96976 -0.00868 -0.06808 0.00000 -0.06790 1.90186 A11 1.92130 -0.00157 -0.00970 0.00000 -0.00948 1.91182 A12 1.89697 0.00121 -0.01992 0.00000 -0.01963 1.87734 A13 1.94326 -0.00304 -0.00848 0.00000 -0.00836 1.93490 A14 1.85813 0.00605 0.06184 0.00000 0.06180 1.91993 A15 1.95113 -0.00432 -0.04224 0.00000 -0.04218 1.90895 A16 1.93514 -0.00186 -0.00811 0.00000 -0.00805 1.92709 A17 1.90359 0.00325 -0.01418 0.00000 -0.01401 1.88957 A18 1.87121 -0.00003 0.01119 0.00000 0.01109 1.88229 A19 2.19748 -0.00411 -0.02820 0.00000 -0.02811 2.16936 A20 2.02816 -0.00182 -0.01018 0.00000 -0.01009 2.01807 A21 2.05483 0.00602 0.04069 0.00000 0.04078 2.09561 A22 2.14141 -0.00336 -0.01487 0.00000 -0.01429 2.12712 A23 2.11112 0.00396 0.01955 0.00000 0.02013 2.13125 A24 2.01065 0.00133 0.01203 0.00000 0.01261 2.02327 D1 -3.13299 -0.00007 0.00187 0.00000 0.00186 -3.13112 D2 0.01539 -0.00010 0.00511 0.00000 0.00512 0.02051 D3 0.00455 -0.00005 0.00168 0.00000 0.00168 0.00622 D4 -3.13026 -0.00008 0.00493 0.00000 0.00493 -3.12533 D5 -2.25830 -0.00168 -0.06558 0.00000 -0.06562 -2.32392 D6 1.88461 0.00280 -0.03737 0.00000 -0.03728 1.84732 D7 -0.15479 -0.00024 -0.04161 0.00000 -0.04165 -0.19645 D8 0.88975 -0.00171 -0.06239 0.00000 -0.06243 0.82731 D9 -1.25053 0.00278 -0.03418 0.00000 -0.03410 -1.28463 D10 2.99325 -0.00027 -0.03842 0.00000 -0.03846 2.95479 D11 1.19031 -0.00110 0.03164 0.00000 0.03154 1.22185 D12 -2.98179 -0.00130 0.05705 0.00000 0.05693 -2.92487 D13 -0.94372 -0.00003 0.08321 0.00000 0.08321 -0.86051 D14 -3.01963 0.00238 0.06890 0.00000 0.06904 -2.95059 D15 -0.90855 0.00218 0.09432 0.00000 0.09443 -0.81412 D16 1.12952 0.00344 0.12048 0.00000 0.12071 1.25023 D17 -0.89686 -0.00318 -0.00418 0.00000 -0.00429 -0.90115 D18 1.21422 -0.00338 0.02124 0.00000 0.02110 1.23532 D19 -3.03089 -0.00211 0.04740 0.00000 0.04738 -2.98351 D20 -2.47352 0.00468 0.05685 0.00000 0.05694 -2.41658 D21 0.74955 0.00304 -0.00605 0.00000 -0.00609 0.74346 D22 1.74432 0.00027 -0.01005 0.00000 -0.01001 1.73431 D23 -1.31580 -0.00137 -0.07296 0.00000 -0.07303 -1.38883 D24 -0.31226 -0.00059 -0.01040 0.00000 -0.01035 -0.32261 D25 2.91081 -0.00222 -0.07330 0.00000 -0.07337 2.83743 D26 -0.08672 0.00359 0.04241 0.00000 0.04251 -0.04421 D27 2.83094 0.01443 0.20408 0.00000 0.20415 3.03509 D28 2.97228 0.00491 0.10595 0.00000 0.10587 3.07815 D29 -0.39325 0.01575 0.26762 0.00000 0.26752 -0.12573 Item Value Threshold Converged? Maximum Force 0.033209 0.000450 NO RMS Force 0.006131 0.000300 NO Maximum Displacement 0.307839 0.001800 NO RMS Displacement 0.075393 0.001200 NO Predicted change in Energy=-2.976783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560747 0.302683 0.850516 2 1 0 -4.415564 -0.638863 0.353573 3 1 0 -5.200260 0.291672 1.712517 4 6 0 -3.983642 1.408345 0.429995 5 1 0 -4.145930 2.330727 0.960449 6 6 0 -3.089032 1.508614 -0.782707 7 6 0 -1.788236 2.295607 -0.501180 8 6 0 -0.872930 1.512995 0.404540 9 1 0 -3.632791 2.000885 -1.578619 10 1 0 -2.842227 0.511502 -1.123862 11 1 0 -1.279848 2.533728 -1.447922 12 1 0 -2.033164 3.232412 -0.010254 13 6 0 -0.190904 2.034239 1.392781 14 1 0 -0.210758 3.088358 1.602373 15 1 0 0.375662 1.430893 2.075389 16 1 0 -0.786913 0.468895 0.185565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074495 0.000000 3 H 1.073380 1.824383 0.000000 4 C 1.316198 2.093671 2.090928 0.000000 5 H 2.072950 3.042937 2.415567 1.076340 0.000000 6 C 2.507515 2.768117 3.487746 1.510307 2.198066 7 C 3.672281 4.030455 4.534106 2.544431 2.774223 8 C 3.906885 4.145280 4.682758 3.112577 3.419101 9 H 3.105751 3.363683 4.026158 2.123377 2.611316 10 H 2.625850 2.445719 3.695091 2.126412 3.058362 11 H 4.585267 4.810762 5.512243 3.479018 3.749118 12 H 3.963952 4.560150 4.652568 2.706548 2.493808 13 C 4.731581 5.106190 5.313419 3.962772 3.989617 14 H 5.219931 5.756047 5.720902 4.293201 4.058528 15 H 5.209731 5.495851 5.702667 4.659545 4.743162 16 H 3.835571 3.797691 4.673395 3.340867 3.917890 6 7 8 9 10 6 C 0.000000 7 C 1.546184 0.000000 8 C 2.514097 1.506850 0.000000 9 H 1.082349 2.156414 3.433335 0.000000 10 H 1.082374 2.163715 2.686472 1.746442 0.000000 11 H 2.183235 1.100673 2.153856 2.416059 2.575935 12 H 2.164028 1.085634 2.115323 2.556410 3.049271 13 C 3.661718 2.491359 1.308997 4.547188 3.960017 14 H 4.058160 2.746238 2.086874 4.797043 4.582267 15 H 4.492088 3.474031 2.087452 5.453839 4.629826 16 H 2.705240 2.193432 1.070278 3.682168 2.437361 11 12 13 14 15 11 H 0.000000 12 H 1.767069 0.000000 13 C 3.082999 2.607307 0.000000 14 H 3.279462 2.437721 1.074938 0.000000 15 H 4.046070 3.660303 1.072836 1.820666 0.000000 16 H 2.678582 3.037847 2.064679 3.033297 2.418358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353850 -0.906308 0.139552 2 1 0 2.555725 -0.828659 1.192052 3 1 0 2.881428 -1.676494 -0.390183 4 6 0 1.503710 -0.105536 -0.467410 5 1 0 1.320832 -0.220844 -1.521813 6 6 0 0.739948 1.011746 0.202944 7 6 0 -0.761382 1.013884 -0.166771 8 6 0 -1.468677 -0.162741 0.454425 9 1 0 1.175780 1.958150 -0.090060 10 1 0 0.848386 0.920481 1.275998 11 1 0 -1.227593 1.956842 0.157203 12 1 0 -0.866877 0.943792 -1.244991 13 6 0 -2.368326 -0.889935 -0.158187 14 1 0 -2.696824 -0.664296 -1.156519 15 1 0 -2.780594 -1.777231 0.281946 16 1 0 -1.204994 -0.378400 1.469047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4422459 1.9799497 1.6885079 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 217.7221018805 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= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001343 -0.000237 0.001085 Ang= -0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.006955 0.001355 -0.006864 Ang= 1.13 deg. Keep R1 ints in memory in canonical form, NReq=4722795. 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) = -231.689274567 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000633760 0.000514028 0.000529222 2 1 0.000034958 -0.000072157 -0.000118826 3 1 -0.000035379 -0.000011144 -0.000125406 4 6 0.001553581 0.000027472 0.001271971 5 1 -0.000770703 0.000276006 -0.000039623 6 6 -0.000969766 -0.000063517 -0.000206711 7 6 0.003290877 0.002732357 -0.004444904 8 6 0.000449193 0.001035399 -0.006533256 9 1 -0.001432497 0.001918102 -0.002380368 10 1 0.000539464 -0.001092472 -0.002588194 11 1 -0.005363742 -0.003793192 0.007400940 12 1 -0.000130679 0.001375045 -0.003775663 13 6 0.001199587 0.002595930 0.011363897 14 1 -0.002071659 -0.000240776 0.001505829 15 1 0.004991701 -0.000021097 -0.003309050 16 1 -0.001918696 -0.005179983 0.001450142 ------------------------------------------------------------------- Cartesian Forces: Max 0.011363897 RMS 0.003009631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010293801 RMS 0.002417887 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 21 22 19 23 ITU= 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00251 0.01262 0.01634 0.01953 Eigenvalues --- 0.02677 0.02682 0.03303 0.03608 0.04027 Eigenvalues --- 0.04072 0.05039 0.06330 0.07737 0.09807 Eigenvalues --- 0.12571 0.13024 0.13874 0.15697 0.15957 Eigenvalues --- 0.15997 0.16035 0.17060 0.17750 0.19811 Eigenvalues --- 0.21652 0.22572 0.23515 0.26432 0.26955 Eigenvalues --- 0.32825 0.34834 0.35203 0.37219 0.37232 Eigenvalues --- 0.37242 0.38249 0.40599 0.46291 0.52607 Eigenvalues --- 0.56194 0.68474 RFO step: Lambda=-3.36352664D-03 EMin= 1.87398116D-03 Quartic linear search produced a step of -0.00091. Iteration 1 RMS(Cart)= 0.06114931 RMS(Int)= 0.00154989 Iteration 2 RMS(Cart)= 0.00242837 RMS(Int)= 0.00012902 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00012900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00012 0.00000 0.00041 0.00041 2.03091 R2 2.02839 -0.00008 0.00000 -0.00017 -0.00017 2.02822 R3 2.48725 -0.00055 0.00000 -0.00078 -0.00078 2.48647 R4 2.03399 0.00033 0.00000 0.00087 0.00087 2.03486 R5 2.85407 0.00033 -0.00001 -0.00104 -0.00105 2.85302 R6 2.92187 0.00028 0.00000 0.00245 0.00245 2.92431 R7 2.04534 0.00334 -0.00001 0.00641 0.00641 2.05175 R8 2.04539 0.00195 0.00000 0.00844 0.00844 2.05383 R9 2.84753 0.00524 0.00000 0.01261 0.01260 2.86014 R10 2.07997 -0.00966 0.00002 -0.02660 -0.02658 2.05339 R11 2.05155 -0.00049 0.00000 -0.00018 -0.00019 2.05136 R12 2.47365 0.01029 0.00000 0.00906 0.00906 2.48270 R13 2.02253 0.00460 0.00000 0.00961 0.00961 2.03214 R14 2.03134 0.00010 0.00000 0.00657 0.00656 2.03790 R15 2.02737 0.00054 0.00000 0.00072 0.00072 2.02808 A1 2.02966 0.00002 0.00000 -0.00014 -0.00014 2.02952 A2 2.12833 -0.00011 0.00000 -0.00104 -0.00104 2.12728 A3 2.12519 0.00009 0.00000 0.00119 0.00119 2.12638 A4 2.09015 -0.00027 0.00000 -0.00134 -0.00134 2.08881 A5 2.17977 -0.00005 0.00000 0.00020 0.00020 2.17997 A6 2.01323 0.00032 0.00000 0.00118 0.00117 2.01440 A7 1.96700 -0.00368 0.00001 -0.01440 -0.01437 1.95264 A8 1.89977 0.00148 0.00001 0.01388 0.01379 1.91356 A9 1.90391 0.00179 0.00000 0.01121 0.01117 1.91508 A10 1.90186 0.00086 -0.00001 -0.00749 -0.00746 1.89440 A11 1.91182 0.00052 0.00000 0.00093 0.00097 1.91279 A12 1.87734 -0.00084 0.00000 -0.00367 -0.00377 1.87357 A13 1.93490 0.00340 0.00000 0.03118 0.03096 1.96587 A14 1.91993 -0.00235 0.00001 -0.01819 -0.01804 1.90189 A15 1.90895 -0.00120 -0.00001 -0.00237 -0.00306 1.90589 A16 1.92709 -0.00083 0.00000 -0.02335 -0.02308 1.90401 A17 1.88957 0.00086 0.00000 0.02038 0.02005 1.90962 A18 1.88229 0.00007 0.00000 -0.00797 -0.00796 1.87434 A19 2.16936 0.00270 0.00000 0.00829 0.00828 2.17765 A20 2.01807 -0.00097 0.00000 -0.00022 -0.00022 2.01785 A21 2.09561 -0.00173 0.00001 -0.00805 -0.00804 2.08756 A22 2.12712 0.00006 0.00000 0.00058 0.00052 2.12764 A23 2.13125 -0.00019 0.00000 -0.00586 -0.00592 2.12533 A24 2.02327 0.00027 0.00000 0.00638 0.00632 2.02958 D1 -3.13112 -0.00005 0.00000 -0.00134 -0.00135 -3.13247 D2 0.02051 0.00000 0.00000 -0.00672 -0.00672 0.01379 D3 0.00622 0.00006 0.00000 -0.00039 -0.00039 0.00584 D4 -3.12533 0.00011 0.00000 -0.00576 -0.00576 -3.13109 D5 -2.32392 0.00046 -0.00001 0.08079 0.08077 -2.24315 D6 1.84732 0.00075 -0.00001 0.09000 0.09007 1.93739 D7 -0.19645 -0.00008 -0.00001 0.08029 0.08023 -0.11622 D8 0.82731 0.00051 -0.00001 0.07564 0.07562 0.90293 D9 -1.28463 0.00080 -0.00001 0.08485 0.08492 -1.19971 D10 2.95479 -0.00003 -0.00001 0.07514 0.07507 3.02986 D11 1.22185 0.00042 0.00000 -0.07393 -0.07389 1.14797 D12 -2.92487 0.00006 0.00001 -0.09488 -0.09496 -3.01983 D13 -0.86051 -0.00198 0.00001 -0.11685 -0.11684 -0.97735 D14 -2.95059 0.00048 0.00001 -0.07096 -0.07087 -3.02145 D15 -0.81412 0.00012 0.00001 -0.09191 -0.09194 -0.90606 D16 1.25023 -0.00192 0.00002 -0.11388 -0.11382 1.13641 D17 -0.90115 0.00026 0.00000 -0.07918 -0.07913 -0.98028 D18 1.23532 -0.00011 0.00000 -0.10013 -0.10021 1.13511 D19 -2.98351 -0.00215 0.00001 -0.12211 -0.12209 -3.10560 D20 -2.41658 -0.00002 0.00001 0.02355 0.02328 -2.39331 D21 0.74346 -0.00021 0.00000 0.02254 0.02226 0.76573 D22 1.73431 0.00122 0.00000 0.04140 0.04139 1.77570 D23 -1.38883 0.00103 -0.00001 0.04039 0.04037 -1.34846 D24 -0.32261 0.00110 0.00000 0.05222 0.05251 -0.27010 D25 2.83743 0.00091 -0.00001 0.05122 0.05149 2.88893 D26 -0.04421 0.00212 0.00001 0.08807 0.08808 0.04386 D27 3.03509 0.00500 0.00003 0.11044 0.11048 -3.13762 D28 3.07815 0.00233 0.00002 0.08920 0.08922 -3.11582 D29 -0.12573 0.00522 0.00004 0.11158 0.11162 -0.01411 Item Value Threshold Converged? Maximum Force 0.010294 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.175868 0.001800 NO RMS Displacement 0.060858 0.001200 NO Predicted change in Energy=-1.984026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.511569 0.300420 0.866675 2 1 0 -4.350806 -0.639691 0.371343 3 1 0 -5.127204 0.275408 1.745491 4 6 0 -3.980507 1.419526 0.422982 5 1 0 -4.158083 2.340431 0.952034 6 6 0 -3.116709 1.536581 -0.809699 7 6 0 -1.788157 2.273329 -0.515006 8 6 0 -0.889963 1.500514 0.426666 9 1 0 -3.651758 2.084181 -1.579561 10 1 0 -2.904610 0.546402 -1.204391 11 1 0 -1.261930 2.440662 -1.450847 12 1 0 -2.007027 3.246745 -0.087289 13 6 0 -0.218385 2.029365 1.424334 14 1 0 -0.294407 3.076428 1.671012 15 1 0 0.408652 1.435316 2.061297 16 1 0 -0.804824 0.447073 0.228114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074713 0.000000 3 H 1.073289 1.824413 0.000000 4 C 1.315784 2.092883 2.091160 0.000000 5 H 2.072169 3.042281 2.415179 1.076799 0.000000 6 C 2.506783 2.766589 3.487355 1.509753 2.198714 7 C 3.635710 3.979758 4.500086 2.532825 2.788057 8 C 3.840555 4.069517 4.603738 3.091607 3.414980 9 H 3.147245 3.422598 4.062582 2.135421 2.594418 10 H 2.632896 2.445657 3.703399 2.137345 3.072443 11 H 4.528984 4.727590 5.463080 3.456099 3.764517 12 H 3.982915 4.561582 4.682246 2.737468 2.555120 13 C 4.661723 5.030860 5.222644 3.940580 3.980082 14 H 5.112498 5.652703 5.586339 4.229685 3.998326 15 H 5.188803 5.460223 5.664876 4.684980 4.785892 16 H 3.764203 3.711544 4.584198 3.326950 3.918318 6 7 8 9 10 6 C 0.000000 7 C 1.547480 0.000000 8 C 2.547214 1.513520 0.000000 9 H 1.085740 2.154545 3.463109 0.000000 10 H 1.086840 2.168871 2.762152 1.750357 0.000000 11 H 2.160703 1.086607 2.132438 2.419695 2.519397 12 H 2.162853 1.085534 2.135722 2.506705 3.057030 13 C 3.692427 2.506938 1.313789 4.562284 4.040443 14 H 4.060843 2.766754 2.094419 4.777299 4.634883 15 H 4.547641 3.487917 2.088700 5.492158 4.736306 16 H 2.758422 2.203266 1.075364 3.748712 2.543824 11 12 13 14 15 11 H 0.000000 12 H 1.750495 0.000000 13 C 3.086230 2.639367 0.000000 14 H 3.329610 2.460426 1.078412 0.000000 15 H 4.017053 3.705833 1.073215 1.827529 0.000000 16 H 2.646177 3.063158 2.068453 3.042366 2.410333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292153 -0.952719 0.149908 2 1 0 2.480450 -0.880134 1.205504 3 1 0 2.788882 -1.751047 -0.367666 4 6 0 1.494308 -0.112176 -0.473163 5 1 0 1.324215 -0.222886 -1.530664 6 6 0 0.772218 1.040450 0.182119 7 6 0 -0.741487 1.030157 -0.139256 8 6 0 -1.454694 -0.166018 0.453402 9 1 0 1.192559 1.979287 -0.165342 10 1 0 0.916585 0.999427 1.258547 11 1 0 -1.191139 1.940140 0.248635 12 1 0 -0.877824 1.034400 -1.216186 13 6 0 -2.357901 -0.885781 -0.172856 14 1 0 -2.632693 -0.690062 -1.197139 15 1 0 -2.836932 -1.723990 0.295892 16 1 0 -1.191687 -0.408611 1.467495 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2287680 2.0232875 1.7047363 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 217.6552061328 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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001173 0.000052 0.005878 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722829. 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) = -231.691146112 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000321970 -0.000233899 0.000326798 2 1 -0.000136662 0.000079101 -0.000080780 3 1 0.000132569 -0.000004996 0.000084814 4 6 -0.000154922 -0.000019265 -0.000483672 5 1 -0.000248058 0.000097738 -0.000323777 6 6 0.001575652 -0.002353598 0.000713325 7 6 0.000957194 0.000534596 0.001984494 8 6 -0.002136009 0.000245553 -0.003047736 9 1 -0.000801523 0.000757732 0.000115681 10 1 -0.000321201 0.001184187 -0.000052993 11 1 -0.000368265 -0.000683613 -0.000616770 12 1 0.000633015 0.000380689 -0.000979697 13 6 -0.001753195 0.002893559 0.004915001 14 1 0.001051660 -0.002419754 -0.001173445 15 1 0.000939467 0.000310914 -0.000525202 16 1 0.000308307 -0.000768942 -0.000856041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915001 RMS 0.001292457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002879948 RMS 0.000716677 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 Update second derivatives using D2CorX and points 21 20 19 23 24 DE= -1.87D-03 DEPred=-1.98D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 2.6517D-01 1.2726D+00 Trust test= 9.43D-01 RLast= 4.24D-01 DXMaxT set to 2.65D-01 ITU= 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00256 0.01256 0.01557 0.02019 Eigenvalues --- 0.02669 0.02682 0.03454 0.03611 0.04030 Eigenvalues --- 0.04192 0.05022 0.06363 0.07749 0.09998 Eigenvalues --- 0.12465 0.13005 0.13880 0.15824 0.15890 Eigenvalues --- 0.15996 0.16016 0.17086 0.18204 0.19712 Eigenvalues --- 0.21404 0.22669 0.23335 0.26342 0.26999 Eigenvalues --- 0.32963 0.34914 0.36074 0.36755 0.37230 Eigenvalues --- 0.37245 0.37254 0.40743 0.46244 0.51673 Eigenvalues --- 0.56018 0.67750 RFO step: Lambda=-6.15085378D-04 EMin= 2.14037392D-03 Quartic linear search produced a step of 0.12886. Iteration 1 RMS(Cart)= 0.07828785 RMS(Int)= 0.00133701 Iteration 2 RMS(Cart)= 0.00250209 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00005593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00005 0.00005 -0.00053 -0.00047 2.03044 R2 2.02822 -0.00001 -0.00002 0.00010 0.00008 2.02831 R3 2.48647 0.00012 -0.00010 0.00085 0.00075 2.48722 R4 2.03486 -0.00003 0.00011 -0.00058 -0.00047 2.03439 R5 2.85302 -0.00033 -0.00013 0.00408 0.00395 2.85697 R6 2.92431 -0.00014 0.00032 0.00297 0.00329 2.92760 R7 2.05175 0.00070 0.00083 0.00223 0.00306 2.05481 R8 2.05383 -0.00112 0.00109 -0.00789 -0.00680 2.04703 R9 2.86014 -0.00150 0.00162 -0.00292 -0.00129 2.85884 R10 2.05339 0.00025 -0.00343 0.00504 0.00162 2.05501 R11 2.05136 -0.00017 -0.00002 -0.00062 -0.00064 2.05072 R12 2.48270 0.00288 0.00117 0.01507 0.01624 2.49894 R13 2.03214 0.00094 0.00124 -0.00093 0.00031 2.03245 R14 2.03790 -0.00269 0.00085 -0.01668 -0.01584 2.02206 R15 2.02808 0.00007 0.00009 0.00045 0.00055 2.02863 A1 2.02952 0.00002 -0.00002 0.00035 0.00033 2.02985 A2 2.12728 0.00000 -0.00013 0.00046 0.00033 2.12761 A3 2.12638 -0.00002 0.00015 -0.00081 -0.00066 2.12572 A4 2.08881 0.00005 -0.00017 0.00229 0.00210 2.09091 A5 2.17997 0.00016 0.00003 0.00255 0.00256 2.18253 A6 2.01440 -0.00021 0.00015 -0.00480 -0.00466 2.00974 A7 1.95264 0.00001 -0.00185 -0.00051 -0.00234 1.95030 A8 1.91356 -0.00038 0.00178 -0.01704 -0.01526 1.89830 A9 1.91508 0.00013 0.00144 -0.00466 -0.00322 1.91186 A10 1.89440 0.00029 -0.00096 0.01251 0.01151 1.90592 A11 1.91279 -0.00011 0.00013 0.00385 0.00395 1.91674 A12 1.87357 0.00006 -0.00049 0.00627 0.00567 1.87924 A13 1.96587 -0.00217 0.00399 -0.01968 -0.01571 1.95016 A14 1.90189 0.00003 -0.00232 -0.00087 -0.00315 1.89874 A15 1.90589 0.00090 -0.00039 0.01252 0.01200 1.91789 A16 1.90401 0.00099 -0.00297 0.01470 0.01173 1.91574 A17 1.90962 0.00071 0.00258 -0.00759 -0.00501 1.90461 A18 1.87434 -0.00039 -0.00103 0.00190 0.00087 1.87521 A19 2.17765 0.00031 0.00107 0.00067 0.00168 2.17933 A20 2.01785 -0.00057 -0.00003 -0.00204 -0.00212 2.01572 A21 2.08756 0.00025 -0.00104 0.00167 0.00057 2.08813 A22 2.12764 0.00004 0.00007 -0.00368 -0.00382 2.12381 A23 2.12533 0.00022 -0.00076 0.00734 0.00636 2.13169 A24 2.02958 -0.00019 0.00081 -0.00250 -0.00190 2.02768 D1 -3.13247 -0.00010 -0.00017 -0.00205 -0.00222 -3.13469 D2 0.01379 -0.00019 -0.00087 -0.01104 -0.01191 0.00188 D3 0.00584 -0.00009 -0.00005 -0.00206 -0.00210 0.00373 D4 -3.13109 -0.00018 -0.00074 -0.01105 -0.01180 3.14030 D5 -2.24315 0.00032 0.01041 0.09049 0.10090 -2.14225 D6 1.93739 0.00021 0.01161 0.08659 0.09820 2.03559 D7 -0.11622 0.00028 0.01034 0.09180 0.10211 -0.01411 D8 0.90293 0.00023 0.00974 0.08183 0.09159 0.99452 D9 -1.19971 0.00012 0.01094 0.07793 0.08888 -1.11082 D10 3.02986 0.00019 0.00967 0.08314 0.09280 3.12266 D11 1.14797 -0.00003 -0.00952 -0.07416 -0.08371 1.06426 D12 -3.01983 -0.00017 -0.01224 -0.06904 -0.08127 -3.10109 D13 -0.97735 -0.00012 -0.01506 -0.06020 -0.07522 -1.05258 D14 -3.02145 -0.00030 -0.00913 -0.08739 -0.09658 -3.11803 D15 -0.90606 -0.00045 -0.01185 -0.08226 -0.09414 -1.00020 D16 1.13641 -0.00040 -0.01467 -0.07342 -0.08809 1.04832 D17 -0.98028 -0.00013 -0.01020 -0.07059 -0.08080 -1.06108 D18 1.13511 -0.00027 -0.01291 -0.06547 -0.07835 1.05676 D19 -3.10560 -0.00022 -0.01573 -0.05662 -0.07231 3.10527 D20 -2.39331 0.00017 0.00300 0.03966 0.04256 -2.35074 D21 0.76573 0.00012 0.00287 0.01977 0.02255 0.78828 D22 1.77570 0.00087 0.00533 0.04344 0.04878 1.82448 D23 -1.34846 0.00081 0.00520 0.02355 0.02878 -1.31968 D24 -0.27010 0.00037 0.00677 0.03704 0.04387 -0.22624 D25 2.88893 0.00031 0.00664 0.01715 0.02386 2.91279 D26 0.04386 -0.00093 0.01135 -0.03701 -0.02567 0.01820 D27 -3.13762 0.00093 0.01424 -0.00122 0.01301 -3.12461 D28 -3.11582 -0.00088 0.01150 -0.01642 -0.00491 -3.12073 D29 -0.01411 0.00098 0.01438 0.01937 0.03376 0.01965 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.246816 0.001800 NO RMS Displacement 0.077919 0.001200 NO Predicted change in Energy=-3.626264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417477 0.294243 0.896741 2 1 0 -4.220197 -0.645266 0.414171 3 1 0 -5.004220 0.253773 1.794593 4 6 0 -3.962441 1.432017 0.416388 5 1 0 -4.175189 2.353314 0.931086 6 6 0 -3.130153 1.574061 -0.837719 7 6 0 -1.776599 2.271559 -0.552296 8 6 0 -0.936636 1.484270 0.429187 9 1 0 -3.688527 2.160353 -1.563549 10 1 0 -2.955540 0.596023 -1.269414 11 1 0 -1.236884 2.385673 -1.489453 12 1 0 -1.950491 3.265899 -0.153927 13 6 0 -0.290311 2.004760 1.458776 14 1 0 -0.334988 3.050735 1.679920 15 1 0 0.306753 1.405966 2.120117 16 1 0 -0.884385 0.425312 0.248534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073333 1.824426 0.000000 4 C 1.316179 2.093214 2.091175 0.000000 5 H 2.073561 3.043141 2.416818 1.076551 0.000000 6 C 2.510675 2.771432 3.490610 1.511842 2.197272 7 C 3.603294 3.925952 4.471788 2.533987 2.821408 8 C 3.708238 3.913683 4.463597 3.026283 3.390482 9 H 3.172816 3.473549 4.079609 2.127358 2.548975 10 H 2.630696 2.444302 3.701671 2.134166 3.068846 11 H 4.492680 4.659456 5.433487 3.459820 3.807058 12 H 4.002582 4.557577 4.711146 2.781425 2.638058 13 C 4.502805 4.853641 5.039808 3.859941 3.936016 14 H 4.987819 5.509754 5.444068 4.168355 3.974204 15 H 5.005090 5.254624 5.444258 4.596672 4.732765 16 H 3.594454 3.507309 4.403723 3.242848 3.874592 6 7 8 9 10 6 C 0.000000 7 C 1.549219 0.000000 8 C 2.534686 1.512835 0.000000 9 H 1.087359 2.165749 3.464244 0.000000 10 H 1.083240 2.170618 2.783918 1.752402 0.000000 11 H 2.160542 1.087463 2.140994 2.463091 2.490993 12 H 2.172899 1.085194 2.131226 2.496004 3.063115 13 C 3.677512 2.514884 1.322384 4.550443 4.065834 14 H 4.041290 2.769142 2.092875 4.749642 4.646663 15 H 4.537551 3.497341 2.100331 5.486416 4.773623 16 H 2.746460 2.201364 1.075527 3.762609 2.573517 11 12 13 14 15 11 H 0.000000 12 H 1.751474 0.000000 13 C 3.119799 2.635807 0.000000 14 H 3.361644 2.453394 1.070030 0.000000 15 H 4.046187 3.704831 1.073504 1.819579 0.000000 16 H 2.643457 3.060635 2.076599 3.040321 2.425554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195560 -1.000779 0.156052 2 1 0 2.352233 -0.951792 1.217901 3 1 0 2.660693 -1.821473 -0.355960 4 6 0 1.470723 -0.106518 -0.482098 5 1 0 1.330617 -0.191892 -1.546074 6 6 0 0.782747 1.074646 0.163817 7 6 0 -0.742749 1.068351 -0.106184 8 6 0 -1.405989 -0.169960 0.455393 9 1 0 1.212638 1.990560 -0.234487 10 1 0 0.966903 1.061984 1.231213 11 1 0 -1.181597 1.956264 0.342814 12 1 0 -0.928815 1.118066 -1.174152 13 6 0 -2.293171 -0.910071 -0.187912 14 1 0 -2.597110 -0.680752 -1.187912 15 1 0 -2.748477 -1.773285 0.259267 16 1 0 -1.109812 -0.441699 1.452987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084508 2.1356653 1.7557538 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 218.3731919380 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= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004289 -0.001098 0.002490 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691270430 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 0.000189199 0.000713386 -0.000206659 2 1 -0.000027347 -0.000090535 -0.000151497 3 1 -0.000008294 -0.000030141 -0.000058010 4 6 0.000940328 0.000070089 -0.000407820 5 1 -0.000241360 -0.000009466 0.000247418 6 6 -0.003079744 0.000665839 0.002720739 7 6 0.000338598 -0.000086971 0.002372574 8 6 0.004017451 0.003168046 0.005851991 9 1 0.001627535 0.000058396 -0.000499929 10 1 0.000883049 -0.000671441 -0.001064260 11 1 -0.000016927 -0.000826861 0.000457797 12 1 -0.000758834 0.000255792 -0.001234581 13 6 -0.004291777 -0.005623376 -0.007385497 14 1 0.000031668 0.003556151 0.000568436 15 1 -0.000685171 -0.000629109 -0.000466869 16 1 0.001081625 -0.000519799 -0.000743834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385497 RMS 0.002112766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009149481 RMS 0.001335374 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 24 25 DE= -1.24D-04 DEPred=-3.63D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 3.61D-01 DXMaxT set to 2.65D-01 ITU= 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00268 0.01234 0.01360 0.02153 Eigenvalues --- 0.02655 0.02682 0.03383 0.03699 0.04114 Eigenvalues --- 0.04363 0.04976 0.06429 0.08611 0.10095 Eigenvalues --- 0.12509 0.12924 0.14055 0.15888 0.15992 Eigenvalues --- 0.15997 0.16312 0.17156 0.19728 0.20921 Eigenvalues --- 0.21619 0.22545 0.24186 0.25880 0.28358 Eigenvalues --- 0.32850 0.34866 0.37192 0.37229 0.37245 Eigenvalues --- 0.37484 0.38478 0.40264 0.46116 0.53942 Eigenvalues --- 0.59293 0.69372 RFO step: Lambda=-2.62319580D-04 EMin= 2.26994161D-03 Quartic linear search produced a step of -0.38209. Iteration 1 RMS(Cart)= 0.01569294 RMS(Int)= 0.00018118 Iteration 2 RMS(Cart)= 0.00019174 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00014 0.00018 0.00019 0.00037 2.03081 R2 2.02831 -0.00004 -0.00003 -0.00012 -0.00015 2.02815 R3 2.48722 -0.00072 -0.00029 -0.00081 -0.00110 2.48612 R4 2.03439 0.00016 0.00018 0.00038 0.00055 2.03494 R5 2.85697 -0.00101 -0.00151 -0.00701 -0.00852 2.84845 R6 2.92760 -0.00067 -0.00126 -0.00042 -0.00168 2.92592 R7 2.05481 -0.00047 -0.00117 -0.00208 -0.00325 2.05156 R8 2.04703 0.00117 0.00260 0.00130 0.00390 2.05092 R9 2.85884 -0.00130 0.00049 -0.00626 -0.00577 2.85308 R10 2.05501 -0.00049 -0.00062 -0.00347 -0.00409 2.05092 R11 2.05072 -0.00010 0.00025 -0.00212 -0.00187 2.04885 R12 2.49894 -0.00915 -0.00621 -0.00983 -0.01603 2.48291 R13 2.03245 0.00069 -0.00012 0.00538 0.00527 2.03772 R14 2.02206 0.00359 0.00605 0.00186 0.00791 2.02997 R15 2.02863 -0.00032 -0.00021 -0.00029 -0.00050 2.02813 A1 2.02985 0.00001 -0.00013 0.00028 0.00015 2.03000 A2 2.12761 -0.00009 -0.00012 -0.00077 -0.00090 2.12671 A3 2.12572 0.00008 0.00025 0.00050 0.00075 2.12647 A4 2.09091 -0.00007 -0.00080 -0.00020 -0.00100 2.08991 A5 2.18253 -0.00047 -0.00098 -0.00167 -0.00265 2.17988 A6 2.00974 0.00054 0.00178 0.00186 0.00365 2.01339 A7 1.95030 0.00031 0.00089 0.00208 0.00298 1.95327 A8 1.89830 0.00092 0.00583 0.00381 0.00964 1.90794 A9 1.91186 0.00053 0.00123 0.00683 0.00805 1.91991 A10 1.90592 -0.00127 -0.00440 -0.00978 -0.01419 1.89173 A11 1.91674 -0.00051 -0.00151 -0.00156 -0.00310 1.91364 A12 1.87924 0.00001 -0.00217 -0.00152 -0.00376 1.87549 A13 1.95016 0.00127 0.00600 0.00248 0.00846 1.95862 A14 1.89874 -0.00007 0.00120 -0.00347 -0.00227 1.89647 A15 1.91789 -0.00134 -0.00458 -0.00115 -0.00581 1.91207 A16 1.91574 -0.00118 -0.00448 -0.00861 -0.01305 1.90270 A17 1.90461 0.00104 0.00192 0.01138 0.01328 1.91789 A18 1.87521 0.00023 -0.00033 -0.00087 -0.00118 1.87403 A19 2.17933 -0.00057 -0.00064 -0.00156 -0.00223 2.17710 A20 2.01572 0.00039 0.00081 -0.00208 -0.00130 2.01443 A21 2.08813 0.00019 -0.00022 0.00367 0.00343 2.09156 A22 2.12381 0.00057 0.00146 0.00056 0.00208 2.12589 A23 2.13169 -0.00122 -0.00243 -0.00238 -0.00475 2.12695 A24 2.02768 0.00064 0.00073 0.00184 0.00263 2.03031 D1 -3.13469 -0.00013 0.00085 -0.00618 -0.00534 -3.14003 D2 0.00188 -0.00003 0.00455 -0.00948 -0.00492 -0.00304 D3 0.00373 -0.00002 0.00080 -0.00339 -0.00259 0.00114 D4 3.14030 0.00008 0.00451 -0.00669 -0.00218 3.13812 D5 -2.14225 -0.00035 -0.03855 0.04484 0.00628 -2.13597 D6 2.03559 0.00043 -0.03752 0.05321 0.01571 2.05130 D7 -0.01411 -0.00042 -0.03901 0.04897 0.00996 -0.00415 D8 0.99452 -0.00025 -0.03499 0.04168 0.00667 1.00119 D9 -1.11082 0.00053 -0.03396 0.05005 0.01610 -1.09473 D10 3.12266 -0.00032 -0.03546 0.04581 0.01035 3.13301 D11 1.06426 0.00075 0.03198 -0.01647 0.01552 1.07978 D12 -3.10109 0.00003 0.03105 -0.02800 0.00304 -3.09806 D13 -1.05258 -0.00049 0.02874 -0.03173 -0.00298 -1.05556 D14 -3.11803 0.00125 0.03690 -0.01690 0.01999 -3.09804 D15 -1.00020 0.00053 0.03597 -0.02843 0.00751 -0.99269 D16 1.04832 0.00001 0.03366 -0.03216 0.00149 1.04981 D17 -1.06108 0.00021 0.03087 -0.02544 0.00545 -1.05563 D18 1.05676 -0.00050 0.02994 -0.03697 -0.00703 1.04973 D19 3.10527 -0.00103 0.02763 -0.04071 -0.01305 3.09222 D20 -2.35074 0.00024 -0.01626 0.02669 0.01041 -2.34033 D21 0.78828 0.00050 -0.00862 0.03665 0.02799 0.81627 D22 1.82448 0.00030 -0.01864 0.03528 0.01663 1.84111 D23 -1.31968 0.00056 -0.01099 0.04523 0.03420 -1.28548 D24 -0.22624 0.00009 -0.01676 0.03464 0.01794 -0.20830 D25 2.91279 0.00035 -0.00912 0.04460 0.03552 2.94830 D26 0.01820 -0.00008 0.00981 -0.00643 0.00340 0.02159 D27 -3.12461 -0.00019 -0.00497 0.01883 0.01387 -3.11074 D28 -3.12073 -0.00035 0.00188 -0.01676 -0.01490 -3.13563 D29 0.01965 -0.00046 -0.01290 0.00850 -0.00442 0.01523 Item Value Threshold Converged? Maximum Force 0.009149 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.068283 0.001800 NO RMS Displacement 0.015695 0.001200 NO Predicted change in Energy=-2.131487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.423321 0.299411 0.898878 2 1 0 -4.220487 -0.641067 0.420083 3 1 0 -5.015379 0.260006 1.793185 4 6 0 -3.970569 1.436288 0.415841 5 1 0 -4.193160 2.359131 0.924180 6 6 0 -3.131638 1.571150 -0.829172 7 6 0 -1.778780 2.267226 -0.541796 8 6 0 -0.928240 1.483512 0.428678 9 1 0 -3.671164 2.161185 -1.563599 10 1 0 -2.953481 0.593090 -1.264533 11 1 0 -1.238908 2.376407 -1.476937 12 1 0 -1.958529 3.263435 -0.153522 13 6 0 -0.293050 2.001905 1.455388 14 1 0 -0.354903 3.048415 1.689763 15 1 0 0.322574 1.405120 2.100912 16 1 0 -0.848251 0.427480 0.225807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074657 0.000000 3 H 1.073252 1.824608 0.000000 4 C 1.315597 2.092338 2.091015 0.000000 5 H 2.072694 3.042376 2.416101 1.076845 0.000000 6 C 2.504380 2.764079 3.484872 1.507333 2.195902 7 C 3.597420 3.917309 4.467285 2.532087 2.826085 8 C 3.720051 3.918265 4.479236 3.042723 3.416421 9 H 3.177378 3.476976 4.085265 2.129155 2.549648 10 H 2.631924 2.442617 3.702973 2.137548 3.073462 11 H 4.483179 4.646896 5.425365 3.453753 3.807001 12 H 3.996020 4.548693 4.706865 2.776859 2.640602 13 C 4.501925 4.845814 5.044671 3.863254 3.952297 14 H 4.973384 5.492458 5.431938 4.158711 3.974096 15 H 5.019064 5.258466 5.468064 4.612105 4.763054 16 H 3.640131 3.542811 4.455297 3.286743 3.925228 6 7 8 9 10 6 C 0.000000 7 C 1.548332 0.000000 8 C 2.538667 1.509783 0.000000 9 H 1.085639 2.153239 3.457172 0.000000 10 H 1.085302 2.169101 2.785932 1.750266 0.000000 11 H 2.156494 1.085298 2.127238 2.443297 2.482961 12 H 2.167145 1.084204 2.137423 2.477174 3.058597 13 C 3.669107 2.503305 1.313899 4.533355 4.057169 14 H 4.029591 2.759989 2.089969 4.729601 4.637790 15 H 4.532609 3.484655 2.089748 5.472679 4.766356 16 H 2.763118 2.199947 1.078313 3.765175 2.584673 11 12 13 14 15 11 H 0.000000 12 H 1.748171 0.000000 13 C 3.103777 2.637019 0.000000 14 H 3.355748 2.452662 1.074216 0.000000 15 H 4.022763 3.706647 1.073241 1.824400 0.000000 16 H 2.617302 3.069080 2.073387 3.042344 2.417153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198040 -0.997585 0.159542 2 1 0 2.345091 -0.951501 1.223092 3 1 0 2.670690 -1.814741 -0.351073 4 6 0 1.478054 -0.102134 -0.481226 5 1 0 1.351765 -0.181903 -1.547661 6 6 0 0.781845 1.067912 0.165564 7 6 0 -0.741690 1.058291 -0.110259 8 6 0 -1.416441 -0.168560 0.454536 9 1 0 1.194867 1.992569 -0.225632 10 1 0 0.958828 1.059588 1.236306 11 1 0 -1.181611 1.942553 0.339653 12 1 0 -0.917439 1.117027 -1.178511 13 6 0 -2.289218 -0.907662 -0.192241 14 1 0 -2.574673 -0.690852 -1.204886 15 1 0 -2.762301 -1.755878 0.264451 16 1 0 -1.148760 -0.418440 1.468767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9482442 2.1294658 1.7569252 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 218.5659360383 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= 8.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000309 0.001455 -0.000296 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722872. 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) = -231.691459720 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341106 -0.000150504 0.000095275 2 1 0.000080672 -0.000010110 0.000089996 3 1 -0.000056539 -0.000035468 -0.000019954 4 6 -0.000083415 0.000074984 0.000432557 5 1 0.000119349 -0.000079341 0.000069200 6 6 -0.000004058 -0.000216432 -0.000324633 7 6 -0.000170535 -0.000735830 0.001271995 8 6 -0.000994056 -0.001715288 -0.002112162 9 1 -0.000438515 0.000273435 -0.000771475 10 1 0.000111435 0.000148011 0.000243114 11 1 0.000119371 -0.000081727 -0.001495811 12 1 0.000131632 0.000569712 0.000180697 13 6 0.001680711 0.000425697 0.001554266 14 1 -0.000047830 0.000306022 0.000339116 15 1 -0.000470508 -0.000085765 0.000439552 16 1 0.000363393 0.001312605 0.000008268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112162 RMS 0.000686526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002639802 RMS 0.000479155 Search for a local minimum. Step number 26 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 21 24 25 26 DE= -1.89D-04 DEPred=-2.13D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 4.4595D-01 2.6193D-01 Trust test= 8.88D-01 RLast= 8.73D-02 DXMaxT set to 2.65D-01 ITU= 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00274 0.00957 0.01272 0.02153 Eigenvalues --- 0.02681 0.02691 0.03567 0.03650 0.04095 Eigenvalues --- 0.04644 0.05014 0.06446 0.08337 0.10084 Eigenvalues --- 0.12526 0.12980 0.14236 0.15884 0.15994 Eigenvalues --- 0.16001 0.16498 0.17159 0.19697 0.21330 Eigenvalues --- 0.22402 0.22944 0.25159 0.26785 0.28795 Eigenvalues --- 0.33268 0.34724 0.37192 0.37228 0.37247 Eigenvalues --- 0.37381 0.38060 0.39998 0.46266 0.54311 Eigenvalues --- 0.62075 0.74034 RFO step: Lambda=-7.95175690D-05 EMin= 2.40292576D-03 Quartic linear search produced a step of -0.10015. Iteration 1 RMS(Cart)= 0.01216376 RMS(Int)= 0.00009414 Iteration 2 RMS(Cart)= 0.00013837 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00002 -0.00004 0.00004 0.00000 2.03081 R2 2.02815 0.00002 0.00002 0.00003 0.00004 2.02819 R3 2.48612 0.00034 0.00011 0.00001 0.00012 2.48624 R4 2.03494 -0.00006 -0.00006 0.00004 -0.00002 2.03493 R5 2.84845 0.00073 0.00085 -0.00020 0.00065 2.84910 R6 2.92592 0.00057 0.00017 0.00044 0.00061 2.92654 R7 2.05156 0.00089 0.00033 0.00039 0.00072 2.05228 R8 2.05092 -0.00021 -0.00039 -0.00209 -0.00249 2.04844 R9 2.85308 0.00032 0.00058 -0.00177 -0.00120 2.85188 R10 2.05092 0.00134 0.00041 0.00365 0.00406 2.05498 R11 2.04885 0.00057 0.00019 0.00124 0.00143 2.05028 R12 2.48291 0.00264 0.00161 0.00267 0.00428 2.48719 R13 2.03772 -0.00126 -0.00053 -0.00664 -0.00716 2.03055 R14 2.02997 0.00037 -0.00079 0.00113 0.00034 2.03031 R15 2.02813 0.00004 0.00005 0.00040 0.00045 2.02858 A1 2.03000 -0.00005 -0.00002 -0.00018 -0.00020 2.02981 A2 2.12671 0.00001 0.00009 -0.00024 -0.00015 2.12656 A3 2.12647 0.00004 -0.00008 0.00042 0.00035 2.12682 A4 2.08991 -0.00015 0.00010 -0.00008 0.00002 2.08992 A5 2.17988 0.00024 0.00027 -0.00013 0.00014 2.18002 A6 2.01339 -0.00009 -0.00037 0.00021 -0.00015 2.01323 A7 1.95327 -0.00006 -0.00030 -0.00009 -0.00039 1.95288 A8 1.90794 0.00005 -0.00097 0.00310 0.00213 1.91007 A9 1.91991 0.00003 -0.00081 0.00191 0.00111 1.92102 A10 1.89173 0.00011 0.00142 -0.00264 -0.00122 1.89051 A11 1.91364 -0.00010 0.00031 -0.00199 -0.00168 1.91196 A12 1.87549 -0.00002 0.00038 -0.00034 0.00004 1.87553 A13 1.95862 0.00016 -0.00085 0.00117 0.00032 1.95893 A14 1.89647 -0.00041 0.00023 -0.00314 -0.00292 1.89355 A15 1.91207 0.00000 0.00058 -0.00010 0.00049 1.91256 A16 1.90270 0.00027 0.00131 -0.00390 -0.00260 1.90009 A17 1.91789 -0.00010 -0.00133 0.00583 0.00450 1.92239 A18 1.87403 0.00007 0.00012 -0.00004 0.00008 1.87411 A19 2.17710 0.00077 0.00022 0.00091 0.00113 2.17823 A20 2.01443 -0.00030 0.00013 -0.00131 -0.00118 2.01325 A21 2.09156 -0.00046 -0.00034 0.00041 0.00007 2.09163 A22 2.12589 0.00022 -0.00021 0.00242 0.00221 2.12810 A23 2.12695 -0.00003 0.00048 -0.00235 -0.00188 2.12507 A24 2.03031 -0.00018 -0.00026 -0.00004 -0.00030 2.03001 D1 -3.14003 0.00009 0.00053 0.00011 0.00064 -3.13938 D2 -0.00304 0.00011 0.00049 0.00093 0.00142 -0.00162 D3 0.00114 0.00003 0.00026 -0.00067 -0.00041 0.00073 D4 3.13812 0.00006 0.00022 0.00015 0.00037 3.13849 D5 -2.13597 0.00002 -0.00063 -0.00266 -0.00328 -2.13926 D6 2.05130 -0.00011 -0.00157 -0.00136 -0.00293 2.04836 D7 -0.00415 -0.00012 -0.00100 -0.00391 -0.00491 -0.00906 D8 1.00119 0.00004 -0.00067 -0.00187 -0.00254 0.99865 D9 -1.09473 -0.00008 -0.00161 -0.00057 -0.00219 -1.09691 D10 3.13301 -0.00010 -0.00104 -0.00313 -0.00416 3.12885 D11 1.07978 -0.00005 -0.00155 0.00818 0.00662 1.08640 D12 -3.09806 0.00011 -0.00030 0.00191 0.00161 -3.09645 D13 -1.05556 -0.00003 0.00030 0.00002 0.00031 -1.05525 D14 -3.09804 0.00004 -0.00200 0.01022 0.00822 -3.08981 D15 -0.99269 0.00020 -0.00075 0.00395 0.00321 -0.98948 D16 1.04981 0.00006 -0.00015 0.00206 0.00191 1.05172 D17 -1.05563 0.00002 -0.00055 0.00720 0.00666 -1.04897 D18 1.04973 0.00018 0.00070 0.00093 0.00164 1.05136 D19 3.09222 0.00004 0.00131 -0.00096 0.00034 3.09257 D20 -2.34033 0.00030 -0.00104 0.02213 0.02109 -2.31924 D21 0.81627 0.00014 -0.00280 0.02188 0.01908 0.83535 D22 1.84111 0.00052 -0.00167 0.02797 0.02630 1.86741 D23 -1.28548 0.00037 -0.00343 0.02772 0.02429 -1.26119 D24 -0.20830 0.00033 -0.00180 0.02694 0.02514 -0.18315 D25 2.94830 0.00018 -0.00356 0.02669 0.02313 2.97143 D26 0.02159 0.00008 -0.00034 -0.00104 -0.00139 0.02021 D27 -3.11074 -0.00064 -0.00139 -0.00533 -0.00672 -3.11746 D28 -3.13563 0.00024 0.00149 -0.00079 0.00070 -3.13493 D29 0.01523 -0.00047 0.00044 -0.00508 -0.00463 0.01059 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.042729 0.001800 NO RMS Displacement 0.012193 0.001200 NO Predicted change in Energy=-4.205512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.422539 0.303270 0.904223 2 1 0 -4.221199 -0.638637 0.427606 3 1 0 -5.013447 0.266518 1.799429 4 6 0 -3.968378 1.438321 0.418049 5 1 0 -4.188887 2.362714 0.924457 6 6 0 -3.131130 1.569221 -0.828935 7 6 0 -1.778319 2.267703 -0.545453 8 6 0 -0.922208 1.484355 0.419417 9 1 0 -3.670464 2.156315 -1.566416 10 1 0 -2.950967 0.591222 -1.260312 11 1 0 -1.241582 2.374286 -1.485185 12 1 0 -1.958172 3.265802 -0.159974 13 6 0 -0.300576 1.997829 1.459708 14 1 0 -0.377515 3.039742 1.710352 15 1 0 0.314808 1.397891 2.102929 16 1 0 -0.826711 0.436141 0.203259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073274 1.824516 0.000000 4 C 1.315662 2.092310 2.091292 0.000000 5 H 2.072755 3.042369 2.416508 1.076836 0.000000 6 C 2.504836 2.764377 3.485463 1.507676 2.196102 7 C 3.598952 3.919351 4.468699 2.532305 2.824979 8 C 3.725898 3.923073 4.486179 3.046518 3.420201 9 H 3.178592 3.477238 4.087034 2.131284 2.552609 10 H 2.633183 2.444403 3.704223 2.137662 3.073084 11 H 4.485183 4.649149 5.427554 3.454525 3.806983 12 H 3.997777 4.550954 4.708468 2.777540 2.639631 13 C 4.491177 4.836059 5.032296 3.853683 3.941903 14 H 4.949783 5.472643 5.402831 4.138707 3.950008 15 H 5.007749 5.246857 5.455495 4.602840 4.754256 16 H 3.665922 3.567636 4.483893 3.304629 3.941579 6 7 8 9 10 6 C 0.000000 7 C 1.548656 0.000000 8 C 2.538685 1.509151 0.000000 9 H 1.086020 2.152902 3.456585 0.000000 10 H 1.083987 2.167190 2.781194 1.749540 0.000000 11 H 2.156197 1.087447 2.126378 2.439996 2.480299 12 H 2.168346 1.084962 2.140670 2.478102 3.057739 13 C 3.665191 2.505440 1.316163 4.531963 4.049892 14 H 4.024029 2.765313 2.093426 4.728760 4.630632 15 H 4.527656 3.485926 2.090908 5.470073 4.756826 16 H 2.767606 2.195620 1.074522 3.765326 2.584290 11 12 13 14 15 11 H 0.000000 12 H 1.750567 0.000000 13 C 3.114419 2.641732 0.000000 14 H 3.376522 2.459207 1.074395 0.000000 15 H 4.031161 3.711638 1.073479 1.824583 0.000000 16 H 2.603721 3.069059 2.072282 3.041685 2.415942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196713 -0.997559 0.163726 2 1 0 2.343345 -0.948188 1.227188 3 1 0 2.669289 -1.816621 -0.343941 4 6 0 1.476414 -0.104290 -0.479865 5 1 0 1.349970 -0.187527 -1.546007 6 6 0 0.780627 1.068574 0.163063 7 6 0 -0.742639 1.060200 -0.116089 8 6 0 -1.421750 -0.159306 0.457626 9 1 0 1.194318 1.993232 -0.228481 10 1 0 0.953281 1.062481 1.233194 11 1 0 -1.180187 1.949528 0.331337 12 1 0 -0.916645 1.116377 -1.185532 13 6 0 -2.279610 -0.916958 -0.192242 14 1 0 -2.549552 -0.722242 -1.213781 15 1 0 -2.751097 -1.762470 0.271617 16 1 0 -1.171248 -0.388535 1.477087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9193758 2.1345153 1.7590015 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 218.5350936971 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= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002491 0.000633 -0.000468 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722872. 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) = -231.691512930 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194394 -0.000125757 0.000059272 2 1 0.000042270 -0.000007181 0.000064174 3 1 -0.000038370 0.000008953 -0.000031403 4 6 -0.000223749 0.000048803 0.000137864 5 1 0.000114503 -0.000076385 0.000060645 6 6 0.000072562 0.000655663 0.000161270 7 6 0.000650026 -0.000118099 -0.000500367 8 6 -0.000065662 0.002406453 0.001065345 9 1 -0.000513165 0.000117232 -0.000407596 10 1 0.000057613 -0.000738684 -0.000065502 11 1 -0.000574928 0.000084985 -0.000290322 12 1 0.000389138 -0.000098223 0.000238482 13 6 0.000159317 -0.000941743 -0.000357132 14 1 -0.000140579 0.000125739 0.000039515 15 1 -0.000332695 0.000066749 0.000206061 16 1 0.000598115 -0.001408506 -0.000380305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406453 RMS 0.000532198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503684 RMS 0.000310181 Search for a local minimum. Step number 27 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 21 24 25 26 27 DE= -5.32D-05 DEPred=-4.21D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 4.4595D-01 1.8327D-01 Trust test= 1.27D+00 RLast= 6.11D-02 DXMaxT set to 2.65D-01 ITU= 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00237 0.00264 0.00368 0.01262 0.02156 Eigenvalues --- 0.02671 0.02683 0.03411 0.04005 0.04103 Eigenvalues --- 0.04830 0.05054 0.06560 0.09395 0.10691 Eigenvalues --- 0.12407 0.13363 0.14606 0.15907 0.15993 Eigenvalues --- 0.15999 0.16428 0.17299 0.19789 0.20905 Eigenvalues --- 0.22432 0.22981 0.26006 0.28334 0.32927 Eigenvalues --- 0.34413 0.36530 0.37224 0.37238 0.37247 Eigenvalues --- 0.37414 0.38660 0.42703 0.46986 0.54474 Eigenvalues --- 0.63376 0.74370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-1.80794478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36172 -0.36172 Iteration 1 RMS(Cart)= 0.03855773 RMS(Int)= 0.00076676 Iteration 2 RMS(Cart)= 0.00110236 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00009 -0.00009 2.03072 R2 2.02819 -0.00001 0.00001 0.00004 0.00005 2.02824 R3 2.48624 0.00021 0.00004 0.00059 0.00063 2.48687 R4 2.03493 -0.00006 -0.00001 -0.00019 -0.00020 2.03472 R5 2.84910 0.00042 0.00023 0.00092 0.00115 2.85025 R6 2.92654 0.00065 0.00022 0.00331 0.00353 2.93007 R7 2.05228 0.00060 0.00026 0.00099 0.00125 2.05353 R8 2.04844 0.00070 -0.00090 0.00233 0.00143 2.04987 R9 2.85188 0.00036 -0.00043 -0.00367 -0.00410 2.84778 R10 2.05498 -0.00002 0.00147 0.00207 0.00354 2.05852 R11 2.05028 -0.00007 0.00052 0.00032 0.00084 2.05112 R12 2.48719 -0.00053 0.00155 -0.00323 -0.00168 2.48551 R13 2.03055 0.00150 -0.00259 0.00387 0.00128 2.03183 R14 2.03031 0.00014 0.00012 0.00119 0.00132 2.03163 R15 2.02858 -0.00010 0.00016 -0.00011 0.00005 2.02863 A1 2.02981 -0.00002 -0.00007 -0.00015 -0.00022 2.02959 A2 2.12656 0.00004 -0.00006 -0.00002 -0.00007 2.12648 A3 2.12682 -0.00002 0.00013 0.00016 0.00029 2.12711 A4 2.08992 -0.00011 0.00001 0.00053 0.00053 2.09046 A5 2.18002 0.00018 0.00005 0.00041 0.00046 2.18049 A6 2.01323 -0.00007 -0.00005 -0.00094 -0.00100 2.01224 A7 1.95288 0.00010 -0.00014 0.00061 0.00047 1.95335 A8 1.91007 -0.00019 0.00077 -0.00159 -0.00082 1.90925 A9 1.92102 -0.00013 0.00040 -0.00078 -0.00038 1.92064 A10 1.89051 0.00019 -0.00044 0.00099 0.00055 1.89107 A11 1.91196 0.00003 -0.00061 -0.00075 -0.00136 1.91060 A12 1.87553 0.00000 0.00002 0.00159 0.00161 1.87713 A13 1.95893 -0.00002 0.00011 -0.00467 -0.00456 1.95437 A14 1.89355 -0.00029 -0.00105 -0.00368 -0.00474 1.88881 A15 1.91256 0.00018 0.00018 0.00105 0.00123 1.91379 A16 1.90009 0.00050 -0.00094 0.00262 0.00165 1.90175 A17 1.92239 -0.00037 0.00163 0.00224 0.00387 1.92625 A18 1.87411 0.00000 0.00003 0.00268 0.00270 1.87682 A19 2.17823 0.00053 0.00041 0.00293 0.00334 2.18158 A20 2.01325 -0.00006 -0.00043 -0.00216 -0.00259 2.01066 A21 2.09163 -0.00047 0.00002 -0.00075 -0.00073 2.09090 A22 2.12810 -0.00017 0.00080 -0.00043 0.00036 2.12846 A23 2.12507 0.00019 -0.00068 0.00008 -0.00061 2.12445 A24 2.03001 -0.00002 -0.00011 0.00038 0.00026 2.03027 D1 -3.13938 0.00006 0.00023 0.00124 0.00147 -3.13791 D2 -0.00162 0.00006 0.00051 0.00113 0.00164 0.00002 D3 0.00073 0.00004 -0.00015 -0.00019 -0.00034 0.00039 D4 3.13849 0.00005 0.00013 -0.00030 -0.00017 3.13832 D5 -2.13926 0.00000 -0.00119 -0.00140 -0.00259 -2.14184 D6 2.04836 -0.00018 -0.00106 -0.00197 -0.00303 2.04533 D7 -0.00906 0.00001 -0.00178 -0.00249 -0.00427 -0.01334 D8 0.99865 0.00001 -0.00092 -0.00151 -0.00242 0.99623 D9 -1.09691 -0.00017 -0.00079 -0.00208 -0.00287 -1.09978 D10 3.12885 0.00002 -0.00151 -0.00260 -0.00411 3.12474 D11 1.08640 -0.00022 0.00240 0.00139 0.00378 1.09018 D12 -3.09645 0.00020 0.00058 -0.00073 -0.00014 -3.09659 D13 -1.05525 0.00014 0.00011 0.00097 0.00109 -1.05416 D14 -3.08981 -0.00026 0.00297 0.00045 0.00342 -3.08640 D15 -0.98948 0.00016 0.00116 -0.00167 -0.00050 -0.98998 D16 1.05172 0.00010 0.00069 0.00003 0.00072 1.05244 D17 -1.04897 -0.00013 0.00241 0.00250 0.00490 -1.04407 D18 1.05136 0.00028 0.00059 0.00038 0.00098 1.05234 D19 3.09257 0.00022 0.00012 0.00208 0.00220 3.09477 D20 -2.31924 0.00032 0.00763 0.06267 0.07030 -2.24894 D21 0.83535 0.00022 0.00690 0.06131 0.06821 0.90356 D22 1.86741 0.00036 0.00951 0.06847 0.07799 1.94540 D23 -1.26119 0.00026 0.00879 0.06711 0.07591 -1.18528 D24 -0.18315 0.00028 0.00910 0.06239 0.07148 -0.11168 D25 2.97143 0.00018 0.00837 0.06103 0.06939 3.04083 D26 0.02021 0.00004 -0.00050 -0.00164 -0.00214 0.01807 D27 -3.11746 -0.00037 -0.00243 -0.00763 -0.01006 -3.12752 D28 -3.13493 0.00015 0.00025 -0.00023 0.00002 -3.13490 D29 0.01059 -0.00027 -0.00168 -0.00622 -0.00790 0.00270 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.162099 0.001800 NO RMS Displacement 0.038706 0.001200 NO Predicted change in Energy=-6.625338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408107 0.315252 0.922363 2 1 0 -4.211733 -0.630069 0.450565 3 1 0 -4.991399 0.285008 1.822824 4 6 0 -3.955309 1.446535 0.425356 5 1 0 -4.169171 2.374712 0.927449 6 6 0 -3.127992 1.568625 -0.829862 7 6 0 -1.771136 2.269884 -0.562833 8 6 0 -0.910751 1.487224 0.395382 9 1 0 -3.674591 2.150527 -1.567081 10 1 0 -2.949972 0.586584 -1.254807 11 1 0 -1.245475 2.367295 -1.511943 12 1 0 -1.946387 3.271006 -0.181845 13 6 0 -0.339088 1.981313 1.471963 14 1 0 -0.463294 3.009282 1.761226 15 1 0 0.275173 1.377378 2.112560 16 1 0 -0.768053 0.452137 0.141840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073300 1.824374 0.000000 4 C 1.315996 2.092528 2.091781 0.000000 5 H 2.073281 3.042686 2.417564 1.076730 0.000000 6 C 2.505980 2.765546 3.486646 1.508288 2.195899 7 C 3.602778 3.923419 4.472268 2.534764 2.825332 8 C 3.725953 3.922048 4.487160 3.044977 3.418777 9 H 3.178618 3.477230 4.087248 2.131715 2.552949 10 H 2.634359 2.445522 3.705426 2.138496 3.073449 11 H 4.487647 4.651270 5.430335 3.456028 3.807715 12 H 4.001977 4.555230 4.712428 2.780854 2.640955 13 C 4.431110 4.781208 4.964328 3.802424 3.888547 14 H 4.850056 5.386419 5.284809 4.052271 3.851155 15 H 4.947504 5.188873 5.386465 4.555044 4.706523 16 H 3.725311 3.622901 4.548658 3.350792 3.985107 6 7 8 9 10 6 C 0.000000 7 C 1.550524 0.000000 8 C 2.534562 1.506982 0.000000 9 H 1.086680 2.155435 3.453989 0.000000 10 H 1.084746 2.168405 2.773572 1.751715 0.000000 11 H 2.155685 1.089320 2.127076 2.439392 2.478379 12 H 2.171225 1.085408 2.141871 2.482145 3.060156 13 C 3.639601 2.504882 1.315275 4.515529 4.024582 14 H 3.986207 2.767384 2.093420 4.703990 4.598858 15 H 4.502883 3.484491 2.089781 5.453270 4.729279 16 H 2.785688 2.192475 1.075199 3.775302 2.594122 11 12 13 14 15 11 H 0.000000 12 H 1.754176 0.000000 13 C 3.142327 2.642309 0.000000 14 H 3.426017 2.458371 1.075091 0.000000 15 H 4.053311 3.712876 1.073507 1.825344 0.000000 16 H 2.575026 3.072339 2.071622 3.042085 2.414152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183239 -0.996526 0.176552 2 1 0 2.329444 -0.936756 1.239491 3 1 0 2.652970 -1.822740 -0.322143 4 6 0 1.465075 -0.107913 -0.476481 5 1 0 1.337493 -0.201836 -1.541491 6 6 0 0.772784 1.074712 0.153649 7 6 0 -0.751958 1.070341 -0.127893 8 6 0 -1.431135 -0.138112 0.463171 9 1 0 1.192018 1.993746 -0.246964 10 1 0 0.942612 1.077460 1.225015 11 1 0 -1.182220 1.968971 0.312513 12 1 0 -0.925629 1.115429 -1.198368 13 6 0 -2.232208 -0.949336 -0.192685 14 1 0 -2.452928 -0.810591 -1.235687 15 1 0 -2.699062 -1.789720 0.285037 16 1 0 -1.229480 -0.312953 1.504716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8119366 2.1705031 1.7763821 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 218.7316902938 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006652 0.001777 -0.002428 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691600705 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 0.000070323 0.000324701 -0.000117885 2 1 0.000025049 -0.000010323 0.000012338 3 1 -0.000061716 0.000069414 -0.000069699 4 6 -0.000150782 -0.000313662 0.000002608 5 1 0.000005978 -0.000051419 0.000151202 6 6 -0.000057055 0.000563570 0.000257856 7 6 0.000067208 -0.000146221 -0.002294591 8 6 0.000333806 0.001349010 0.000281699 9 1 -0.000171466 -0.000188495 -0.000182269 10 1 -0.000120060 -0.000161687 0.000033462 11 1 -0.000903395 0.000402678 0.001096929 12 1 0.000435714 -0.000535508 0.000179878 13 6 0.000169991 -0.000084996 0.000894481 14 1 0.000073584 -0.000348132 -0.000215395 15 1 -0.000112468 0.000208767 0.000096171 16 1 0.000395289 -0.001077697 -0.000126785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294591 RMS 0.000524665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355672 RMS 0.000334676 Search for a local minimum. Step number 28 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 24 25 26 27 28 DE= -8.78D-05 DEPred=-6.63D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.4595D-01 5.3505D-01 Trust test= 1.32D+00 RLast= 1.78D-01 DXMaxT set to 4.46D-01 ITU= 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00194 0.00248 0.00315 0.01264 0.02187 Eigenvalues --- 0.02661 0.02687 0.03353 0.03880 0.04107 Eigenvalues --- 0.04927 0.05066 0.06871 0.09374 0.10757 Eigenvalues --- 0.12504 0.13331 0.14857 0.15918 0.15997 Eigenvalues --- 0.16003 0.16403 0.17387 0.19642 0.21630 Eigenvalues --- 0.22518 0.23170 0.25917 0.28396 0.32820 Eigenvalues --- 0.34519 0.36776 0.37228 0.37246 0.37268 Eigenvalues --- 0.37617 0.39017 0.45049 0.50734 0.56431 Eigenvalues --- 0.63905 0.74435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.42004449D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42216 -0.26695 -0.15521 Iteration 1 RMS(Cart)= 0.03316854 RMS(Int)= 0.00068146 Iteration 2 RMS(Cart)= 0.00099252 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00001 -0.00004 0.00002 -0.00001 2.03071 R2 2.02824 -0.00003 0.00003 -0.00007 -0.00005 2.02820 R3 2.48687 -0.00041 0.00029 -0.00075 -0.00046 2.48641 R4 2.03472 0.00002 -0.00009 0.00010 0.00001 2.03474 R5 2.85025 0.00004 0.00059 -0.00187 -0.00128 2.84897 R6 2.93007 0.00028 0.00159 0.00008 0.00167 2.93174 R7 2.05353 0.00011 0.00064 -0.00086 -0.00023 2.05330 R8 2.04987 0.00011 0.00022 -0.00128 -0.00106 2.04881 R9 2.84778 0.00106 -0.00192 -0.00038 -0.00229 2.84549 R10 2.05852 -0.00136 0.00212 -0.00291 -0.00079 2.05773 R11 2.05112 -0.00050 0.00058 -0.00155 -0.00097 2.05015 R12 2.48551 0.00061 -0.00004 0.00189 0.00185 2.48736 R13 2.03183 0.00112 -0.00057 0.00286 0.00229 2.03412 R14 2.03163 -0.00040 0.00061 -0.00158 -0.00098 2.03065 R15 2.02863 -0.00012 0.00009 0.00059 0.00068 2.02931 A1 2.02959 0.00004 -0.00012 0.00026 0.00014 2.02972 A2 2.12648 0.00004 -0.00005 0.00004 -0.00001 2.12647 A3 2.12711 -0.00008 0.00018 -0.00030 -0.00012 2.12699 A4 2.09046 -0.00017 0.00023 -0.00071 -0.00048 2.08998 A5 2.18049 0.00007 0.00022 -0.00029 -0.00007 2.18041 A6 2.01224 0.00009 -0.00044 0.00101 0.00056 2.01280 A7 1.95335 0.00019 0.00014 0.00218 0.00231 1.95566 A8 1.90925 -0.00016 -0.00002 -0.00009 -0.00011 1.90914 A9 1.92064 -0.00013 0.00001 0.00040 0.00041 1.92105 A10 1.89107 0.00008 0.00005 -0.00098 -0.00094 1.89013 A11 1.91060 0.00007 -0.00083 0.00015 -0.00069 1.90991 A12 1.87713 -0.00006 0.00068 -0.00183 -0.00115 1.87598 A13 1.95437 0.00069 -0.00188 0.00230 0.00042 1.95479 A14 1.88881 -0.00012 -0.00245 0.00042 -0.00204 1.88676 A15 1.91379 -0.00005 0.00060 -0.00145 -0.00085 1.91294 A16 1.90175 0.00015 0.00029 0.00030 0.00057 1.90232 A17 1.92625 -0.00064 0.00233 -0.00051 0.00182 1.92807 A18 1.87682 -0.00004 0.00115 -0.00116 -0.00001 1.87681 A19 2.18158 0.00013 0.00159 0.00003 0.00160 2.18318 A20 2.01066 0.00019 -0.00128 -0.00020 -0.00149 2.00917 A21 2.09090 -0.00032 -0.00030 0.00024 -0.00007 2.09083 A22 2.12846 -0.00024 0.00049 -0.00084 -0.00036 2.12810 A23 2.12445 0.00033 -0.00055 -0.00023 -0.00079 2.12366 A24 2.03027 -0.00009 0.00006 0.00110 0.00115 2.03142 D1 -3.13791 0.00000 0.00072 -0.00133 -0.00060 -3.13851 D2 0.00002 0.00005 0.00091 0.00171 0.00263 0.00265 D3 0.00039 0.00006 -0.00021 0.00081 0.00060 0.00099 D4 3.13832 0.00010 -0.00001 0.00385 0.00384 -3.14103 D5 -2.14184 -0.00008 -0.00160 -0.01607 -0.01768 -2.15952 D6 2.04533 -0.00019 -0.00174 -0.01618 -0.01791 2.02742 D7 -0.01334 0.00005 -0.00257 -0.01412 -0.01669 -0.03003 D8 0.99623 -0.00004 -0.00142 -0.01316 -0.01458 0.98166 D9 -1.09978 -0.00015 -0.00155 -0.01326 -0.01481 -1.11459 D10 3.12474 0.00009 -0.00238 -0.01121 -0.01359 3.11115 D11 1.09018 -0.00022 0.00263 0.01827 0.02089 1.11108 D12 -3.09659 0.00031 0.00019 0.02033 0.02052 -3.07607 D13 -1.05416 0.00017 0.00051 0.01838 0.01889 -1.03528 D14 -3.08640 -0.00024 0.00272 0.01886 0.02158 -3.06482 D15 -0.98998 0.00029 0.00029 0.02092 0.02121 -0.96877 D16 1.05244 0.00015 0.00060 0.01897 0.01957 1.07202 D17 -1.04407 -0.00023 0.00310 0.01620 0.01930 -1.02477 D18 1.05234 0.00029 0.00067 0.01825 0.01893 1.07127 D19 3.09477 0.00015 0.00098 0.01631 0.01729 3.11206 D20 -2.24894 0.00034 0.03295 0.02988 0.06283 -2.18611 D21 0.90356 0.00021 0.03176 0.02271 0.05447 0.95803 D22 1.94540 -0.00004 0.03701 0.02773 0.06473 2.01013 D23 -1.18528 -0.00017 0.03581 0.02056 0.05638 -1.12890 D24 -0.11168 0.00029 0.03408 0.02925 0.06333 -0.04835 D25 3.04083 0.00017 0.03289 0.02209 0.05497 3.09580 D26 0.01807 -0.00014 -0.00112 -0.01194 -0.01306 0.00501 D27 -3.12752 -0.00015 -0.00529 -0.00404 -0.00933 -3.13685 D28 -3.13490 -0.00001 0.00012 -0.00447 -0.00435 -3.13925 D29 0.00270 -0.00001 -0.00405 0.00343 -0.00062 0.00207 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.129191 0.001800 NO RMS Displacement 0.033254 0.001200 NO Predicted change in Energy=-3.839657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411274 0.327662 0.933839 2 1 0 -4.223438 -0.621687 0.466692 3 1 0 -4.995895 0.307375 1.833688 4 6 0 -3.948154 1.452120 0.431533 5 1 0 -4.154374 2.384456 0.929112 6 6 0 -3.122595 1.560708 -0.825266 7 6 0 -1.767154 2.271752 -0.572161 8 6 0 -0.889436 1.493367 0.371805 9 1 0 -3.672452 2.129700 -1.569925 10 1 0 -2.941080 0.574518 -1.237505 11 1 0 -1.255648 2.375140 -1.527872 12 1 0 -1.946166 3.270268 -0.187567 13 6 0 -0.361553 1.968774 1.479888 14 1 0 -0.530022 2.980215 1.801319 15 1 0 0.261645 1.364524 2.112102 16 1 0 -0.699688 0.473799 0.083474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074603 0.000000 3 H 1.073276 1.824424 0.000000 4 C 1.315750 2.092293 2.091469 0.000000 5 H 2.072781 3.042285 2.416750 1.076737 0.000000 6 C 2.505104 2.764752 3.485704 1.507608 2.195671 7 C 3.610941 3.935039 4.480140 2.536919 2.822294 8 C 3.752078 3.949433 4.517376 3.059579 3.429934 9 H 3.172071 3.467207 4.081293 2.130953 2.557799 10 H 2.633846 2.445329 3.704842 2.137772 3.072814 11 H 4.495571 4.665515 5.437387 3.455549 3.799930 12 H 3.999155 4.556460 4.707978 2.774329 2.628273 13 C 4.403596 4.759328 4.935843 3.772226 3.855080 14 H 4.780447 5.328812 5.204723 3.986855 3.775130 15 H 4.929459 5.173817 5.369992 4.533696 4.684118 16 H 3.810557 3.709954 4.642019 3.410394 4.037396 6 7 8 9 10 6 C 0.000000 7 C 1.551408 0.000000 8 C 2.534662 1.505770 0.000000 9 H 1.086560 2.155428 3.452595 0.000000 10 H 1.084185 2.168268 2.764671 1.750428 0.000000 11 H 2.154633 1.088903 2.126125 2.429598 2.483391 12 H 2.171000 1.084893 2.141717 2.488347 3.059296 13 C 3.619890 2.505677 1.316252 4.504365 3.997766 14 H 3.954160 2.768722 2.093658 4.686526 4.564540 15 H 4.485499 3.484876 2.090508 5.442420 4.701215 16 H 2.806716 2.191340 1.076410 3.783260 2.603645 11 12 13 14 15 11 H 0.000000 12 H 1.753421 0.000000 13 C 3.164042 2.642970 0.000000 14 H 3.460659 2.458712 1.074575 0.000000 15 H 4.070987 3.714131 1.073866 1.825864 0.000000 16 H 2.553551 3.073663 2.073465 3.043336 2.415137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187494 -0.987471 0.187494 2 1 0 2.335858 -0.917409 1.249498 3 1 0 2.663315 -1.813549 -0.305568 4 6 0 1.460863 -0.110339 -0.471174 5 1 0 1.332128 -0.214526 -1.535099 6 6 0 0.763844 1.073439 0.149885 7 6 0 -0.759380 1.072776 -0.144489 8 6 0 -1.451480 -0.116773 0.466506 9 1 0 1.187800 1.991253 -0.248225 10 1 0 0.923948 1.078937 1.222170 11 1 0 -1.185145 1.983741 0.273334 12 1 0 -0.922898 1.097457 -1.216704 13 6 0 -2.199773 -0.976980 -0.191233 14 1 0 -2.371143 -0.889209 -1.248418 15 1 0 -2.672220 -1.805815 0.301732 16 1 0 -1.301056 -0.238792 1.525346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7675678 2.1811381 1.7815025 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 218.7482285418 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006508 0.002132 -0.002698 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691641511 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000069748 0.000085300 -0.000032085 2 1 0.000060847 -0.000018159 0.000058248 3 1 -0.000031194 0.000039155 -0.000021315 4 6 -0.000175107 -0.000180213 0.000157836 5 1 0.000013099 -0.000003538 0.000101865 6 6 0.000430732 0.000750342 0.000119962 7 6 -0.000185470 -0.000056975 -0.002811942 8 6 0.000530285 0.000562723 0.001662511 9 1 -0.000272816 0.000032488 -0.000156311 10 1 -0.000099255 -0.000551314 -0.000092185 11 1 -0.000662734 0.000500777 0.000954145 12 1 0.000370976 -0.000236626 0.000418004 13 6 0.000199458 -0.000942613 -0.000579007 14 1 -0.000133174 -0.000101486 0.000034296 15 1 -0.000214210 0.000451895 -0.000061163 16 1 0.000238311 -0.000331756 0.000247142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811942 RMS 0.000583757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365865 RMS 0.000310831 Search for a local minimum. Step number 29 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 24 25 26 27 28 29 DE= -4.08D-05 DEPred=-3.84D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 7.5000D-01 4.9051D-01 Trust test= 1.06D+00 RLast= 1.64D-01 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00166 0.00247 0.00288 0.01260 0.02242 Eigenvalues --- 0.02647 0.02691 0.03301 0.04073 0.04157 Eigenvalues --- 0.05027 0.05174 0.06758 0.09426 0.11440 Eigenvalues --- 0.12494 0.13596 0.14786 0.15942 0.15992 Eigenvalues --- 0.16002 0.16391 0.17954 0.19767 0.21654 Eigenvalues --- 0.22458 0.23163 0.25963 0.28740 0.32787 Eigenvalues --- 0.34795 0.36825 0.37229 0.37247 0.37275 Eigenvalues --- 0.38103 0.39032 0.44995 0.49833 0.55437 Eigenvalues --- 0.63802 0.75684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.16548586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07320 0.08522 -0.35894 0.20052 Iteration 1 RMS(Cart)= 0.01266960 RMS(Int)= 0.00009199 Iteration 2 RMS(Cart)= 0.00012608 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 -0.00002 0.00000 -0.00001 2.03069 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02822 R3 2.48641 -0.00007 0.00004 -0.00014 -0.00010 2.48631 R4 2.03474 0.00004 -0.00003 0.00011 0.00008 2.03482 R5 2.84897 0.00034 -0.00004 0.00180 0.00176 2.85072 R6 2.93174 0.00003 0.00056 -0.00065 -0.00009 2.93165 R7 2.05330 0.00026 0.00004 0.00096 0.00100 2.05430 R8 2.04881 0.00052 0.00065 0.00123 0.00188 2.05069 R9 2.84549 0.00137 -0.00058 0.00282 0.00224 2.84774 R10 2.05773 -0.00110 -0.00031 -0.00150 -0.00181 2.05592 R11 2.05015 -0.00013 -0.00023 0.00098 0.00075 2.05090 R12 2.48736 -0.00078 -0.00099 -0.00013 -0.00112 2.48623 R13 2.03412 0.00029 0.00181 -0.00208 -0.00028 2.03384 R14 2.03065 -0.00006 0.00007 0.00034 0.00041 2.03106 R15 2.02931 -0.00041 -0.00003 -0.00058 -0.00062 2.02870 A1 2.02972 0.00001 0.00001 -0.00002 -0.00001 2.02971 A2 2.12647 0.00005 0.00002 0.00032 0.00033 2.12680 A3 2.12699 -0.00006 -0.00003 -0.00029 -0.00033 2.12666 A4 2.08998 -0.00014 0.00005 -0.00035 -0.00030 2.08967 A5 2.18041 0.00015 0.00004 0.00046 0.00050 2.18091 A6 2.01280 -0.00001 -0.00009 -0.00011 -0.00019 2.01260 A7 1.95566 -0.00004 0.00032 -0.00069 -0.00037 1.95529 A8 1.90914 -0.00010 -0.00056 -0.00072 -0.00129 1.90786 A9 1.92105 -0.00011 -0.00025 -0.00054 -0.00080 1.92025 A10 1.89013 0.00013 0.00026 0.00120 0.00146 1.89159 A11 1.90991 0.00017 0.00007 0.00077 0.00084 1.91075 A12 1.87598 -0.00004 0.00016 0.00004 0.00020 1.87619 A13 1.95479 0.00024 -0.00076 -0.00057 -0.00133 1.95346 A14 1.88676 0.00006 -0.00032 0.00227 0.00196 1.88872 A15 1.91294 0.00014 0.00004 -0.00042 -0.00039 1.91255 A16 1.90232 0.00029 0.00083 0.00309 0.00392 1.90624 A17 1.92807 -0.00063 -0.00016 -0.00361 -0.00377 1.92430 A18 1.87681 -0.00009 0.00041 -0.00062 -0.00020 1.87661 A19 2.18318 -0.00010 0.00042 -0.00080 -0.00038 2.18280 A20 2.00917 0.00043 -0.00028 0.00191 0.00163 2.01080 A21 2.09083 -0.00034 -0.00013 -0.00111 -0.00125 2.08959 A22 2.12810 -0.00024 -0.00041 0.00006 -0.00036 2.12775 A23 2.12366 0.00041 0.00022 0.00115 0.00137 2.12503 A24 2.03142 -0.00017 0.00019 -0.00121 -0.00103 2.03040 D1 -3.13851 0.00007 0.00006 0.00198 0.00204 -3.13648 D2 0.00265 0.00008 0.00017 0.00376 0.00393 0.00658 D3 0.00099 0.00003 0.00007 0.00073 0.00081 0.00180 D4 -3.14103 0.00004 0.00018 0.00252 0.00270 -3.13833 D5 -2.15952 -0.00002 -0.00105 -0.00507 -0.00612 -2.16564 D6 2.02742 -0.00009 -0.00120 -0.00565 -0.00686 2.02056 D7 -0.03003 0.00008 -0.00091 -0.00495 -0.00587 -0.03589 D8 0.98166 -0.00002 -0.00094 -0.00336 -0.00430 0.97735 D9 -1.11459 -0.00009 -0.00110 -0.00394 -0.00504 -1.11963 D10 3.11115 0.00009 -0.00081 -0.00324 -0.00405 3.10711 D11 1.11108 -0.00033 0.00080 0.00562 0.00642 1.11750 D12 -3.07607 0.00022 0.00116 0.01061 0.01176 -3.06430 D13 -1.03528 0.00021 0.00149 0.01093 0.01242 -1.02286 D14 -3.06482 -0.00039 0.00047 0.00509 0.00557 -3.05925 D15 -0.96877 0.00015 0.00083 0.01008 0.01091 -0.95787 D16 1.07202 0.00015 0.00116 0.01040 0.01156 1.08358 D17 -1.02477 -0.00027 0.00085 0.00624 0.00710 -1.01767 D18 1.07127 0.00027 0.00121 0.01123 0.01244 1.08371 D19 3.11206 0.00027 0.00155 0.01155 0.01309 3.12515 D20 -2.18611 0.00021 0.01151 0.00908 0.02059 -2.16553 D21 0.95803 0.00020 0.01097 0.00912 0.02008 0.97812 D22 2.01013 -0.00020 0.01182 0.00456 0.01638 2.02652 D23 -1.12890 -0.00021 0.01128 0.00460 0.01588 -1.11302 D24 -0.04835 0.00011 0.01092 0.00556 0.01648 -0.03187 D25 3.09580 0.00010 0.01038 0.00560 0.01598 3.11178 D26 0.00501 0.00013 -0.00102 0.00253 0.00152 0.00652 D27 -3.13685 -0.00001 -0.00093 -0.00173 -0.00266 -3.13951 D28 -3.13925 0.00014 -0.00046 0.00250 0.00204 -3.13721 D29 0.00207 0.00000 -0.00037 -0.00176 -0.00213 -0.00006 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.052282 0.001800 NO RMS Displacement 0.012679 0.001200 NO Predicted change in Energy=-1.474002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410806 0.332969 0.938921 2 1 0 -4.224554 -0.618635 0.475763 3 1 0 -4.995989 0.317485 1.838512 4 6 0 -3.944326 1.454512 0.433355 5 1 0 -4.147826 2.388781 0.928514 6 6 0 -3.119976 1.558009 -0.825781 7 6 0 -1.765541 2.272546 -0.577463 8 6 0 -0.882799 1.493937 0.363522 9 1 0 -3.673292 2.122074 -1.572397 10 1 0 -2.937890 0.568764 -1.233031 11 1 0 -1.259265 2.383676 -1.533999 12 1 0 -1.946137 3.268425 -0.185714 13 6 0 -0.370511 1.962471 1.481106 14 1 0 -0.557688 2.966911 1.814634 15 1 0 0.254830 1.359873 2.112227 16 1 0 -0.675515 0.480895 0.064988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073286 1.824423 0.000000 4 C 1.315697 2.092430 2.091242 0.000000 5 H 2.072590 3.042273 2.416142 1.076780 0.000000 6 C 2.506220 2.766205 3.486658 1.508538 2.196408 7 C 3.613697 3.938904 4.482744 2.537329 2.820773 8 C 3.758426 3.955109 4.525259 3.062577 3.432254 9 H 3.170416 3.465594 4.079261 2.131229 2.559467 10 H 2.634855 2.446508 3.705846 2.138763 3.073872 11 H 4.500327 4.673966 5.441147 3.455919 3.795759 12 H 3.994533 4.553896 4.701822 2.768806 2.619678 13 C 4.390128 4.746206 4.922272 3.758718 3.841251 14 H 4.748793 5.300436 5.168998 3.957853 3.742797 15 H 4.919282 5.163080 5.360279 4.523326 4.673672 16 H 3.839015 3.738099 4.673177 3.430561 4.054954 6 7 8 9 10 6 C 0.000000 7 C 1.551361 0.000000 8 C 2.534465 1.506957 0.000000 9 H 1.087089 2.156861 3.453866 0.000000 10 H 1.085180 2.169573 2.761943 1.751787 0.000000 11 H 2.155353 1.087946 2.129307 2.428463 2.490436 12 H 2.170969 1.085291 2.140363 2.494007 3.060820 13 C 3.611769 2.505985 1.315658 4.500857 3.987530 14 H 3.939812 2.768245 2.093102 4.678965 4.550246 15 H 4.478891 3.485585 2.090488 5.439443 4.691489 16 H 2.815854 2.193379 1.076263 3.789613 2.609773 11 12 13 14 15 11 H 0.000000 12 H 1.752839 0.000000 13 C 3.171459 2.639394 0.000000 14 H 3.470694 2.453588 1.074791 0.000000 15 H 4.078679 3.710439 1.073541 1.825190 0.000000 16 H 2.553057 3.073703 2.072072 3.042272 2.414400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187390 -0.984828 0.190867 2 1 0 2.334692 -0.913956 1.252957 3 1 0 2.665514 -1.810053 -0.301419 4 6 0 1.458379 -0.110628 -0.468961 5 1 0 1.329662 -0.217193 -1.532695 6 6 0 0.759911 1.074722 0.149728 7 6 0 -0.762189 1.074902 -0.150158 8 6 0 -1.457522 -0.110833 0.467468 9 1 0 1.187681 1.991721 -0.247624 10 1 0 0.917171 1.079825 1.223440 11 1 0 -1.188371 1.990599 0.254186 12 1 0 -0.921402 1.086611 -1.223643 13 6 0 -2.186155 -0.986812 -0.190339 14 1 0 -2.336288 -0.917726 -1.252349 15 1 0 -2.660362 -1.812858 0.304904 16 1 0 -1.327180 -0.216112 1.530610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444888 2.1880686 1.7845813 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 218.7603250775 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002089 0.000842 -0.001069 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691660209 A.U. after 10 cycles NFock= 10 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 0.000040873 0.000039643 0.000025831 2 1 -0.000018490 0.000007027 -0.000011929 3 1 0.000009308 0.000016257 0.000006091 4 6 -0.000026006 -0.000108184 -0.000233324 5 1 -0.000013596 0.000003653 0.000026410 6 6 0.000066282 0.000184063 0.000122822 7 6 -0.000402984 0.000030482 -0.001346794 8 6 0.000375850 0.000469898 0.000454082 9 1 0.000019155 -0.000111798 0.000061640 10 1 -0.000165708 0.000139575 0.000088371 11 1 -0.000222913 0.000254562 0.000602498 12 1 0.000237596 -0.000370336 0.000112015 13 6 0.000012643 -0.000186319 0.000192189 14 1 0.000026315 -0.000160835 -0.000093547 15 1 -0.000041705 0.000227319 -0.000041404 16 1 0.000103379 -0.000435008 0.000035049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346794 RMS 0.000280988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664171 RMS 0.000172246 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= -1.87D-05 DEPred=-1.47D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 8.2494D-01 1.6865D-01 Trust test= 1.27D+00 RLast= 5.62D-02 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00186 0.00247 0.00290 0.01270 0.02277 Eigenvalues --- 0.02662 0.02697 0.03169 0.04038 0.04136 Eigenvalues --- 0.04858 0.05193 0.06279 0.09524 0.10518 Eigenvalues --- 0.12625 0.13292 0.14722 0.15953 0.15996 Eigenvalues --- 0.16002 0.16519 0.18280 0.19844 0.22232 Eigenvalues --- 0.22658 0.23158 0.26066 0.29950 0.32790 Eigenvalues --- 0.34657 0.36993 0.37227 0.37241 0.37331 Eigenvalues --- 0.37766 0.38683 0.41551 0.45520 0.55179 Eigenvalues --- 0.64895 0.77889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.25157295D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39061 -0.19480 -0.45825 0.11786 0.14458 Iteration 1 RMS(Cart)= 0.00282001 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00003 -0.00002 2.03067 R2 2.02822 0.00000 -0.00002 0.00003 0.00001 2.02823 R3 2.48631 -0.00006 -0.00031 0.00039 0.00008 2.48638 R4 2.03482 0.00002 0.00009 -0.00002 0.00007 2.03489 R5 2.85072 -0.00015 0.00004 -0.00054 -0.00050 2.85022 R6 2.93165 -0.00002 -0.00072 -0.00020 -0.00092 2.93072 R7 2.05430 -0.00011 -0.00008 -0.00009 -0.00017 2.05413 R8 2.05069 -0.00019 0.00051 -0.00121 -0.00070 2.04999 R9 2.84774 0.00066 0.00168 0.00078 0.00246 2.85019 R10 2.05592 -0.00061 -0.00238 0.00036 -0.00201 2.05391 R11 2.05090 -0.00034 -0.00032 -0.00031 -0.00064 2.05027 R12 2.48623 0.00000 -0.00026 0.00031 0.00005 2.48629 R13 2.03384 0.00042 0.00104 0.00047 0.00151 2.03536 R14 2.03106 -0.00018 -0.00043 0.00024 -0.00019 2.03088 R15 2.02870 -0.00018 -0.00019 -0.00001 -0.00020 2.02850 A1 2.02971 0.00001 0.00011 -0.00007 0.00004 2.02975 A2 2.12680 0.00001 0.00017 -0.00005 0.00011 2.12692 A3 2.12666 -0.00002 -0.00028 0.00013 -0.00015 2.12651 A4 2.08967 -0.00005 -0.00036 -0.00002 -0.00038 2.08929 A5 2.18091 0.00006 0.00004 0.00031 0.00035 2.18126 A6 2.01260 -0.00001 0.00032 -0.00029 0.00003 2.01263 A7 1.95529 0.00009 0.00024 0.00023 0.00048 1.95576 A8 1.90786 -0.00005 -0.00062 0.00026 -0.00035 1.90750 A9 1.92025 -0.00010 -0.00029 -0.00052 -0.00081 1.91944 A10 1.89159 0.00001 0.00042 -0.00004 0.00038 1.89197 A11 1.91075 0.00008 0.00079 0.00025 0.00104 1.91179 A12 1.87619 -0.00003 -0.00057 -0.00019 -0.00077 1.87542 A13 1.95346 0.00041 0.00072 0.00107 0.00178 1.95524 A14 1.88872 0.00006 0.00203 0.00081 0.00283 1.89155 A15 1.91255 -0.00002 -0.00071 -0.00043 -0.00115 1.91140 A16 1.90624 -0.00004 0.00159 -0.00006 0.00153 1.90777 A17 1.92430 -0.00040 -0.00278 -0.00157 -0.00435 1.91996 A18 1.87661 -0.00002 -0.00080 0.00020 -0.00059 1.87601 A19 2.18280 -0.00015 -0.00088 -0.00042 -0.00129 2.18151 A20 2.01080 0.00022 0.00120 0.00031 0.00150 2.01230 A21 2.08959 -0.00007 -0.00032 0.00011 -0.00021 2.08938 A22 2.12775 -0.00014 -0.00062 -0.00028 -0.00090 2.12685 A23 2.12503 0.00022 0.00081 0.00054 0.00136 2.12639 A24 2.03040 -0.00007 -0.00020 -0.00026 -0.00046 2.02994 D1 -3.13648 -0.00001 0.00020 0.00047 0.00067 -3.13580 D2 0.00658 -0.00003 0.00141 -0.00225 -0.00084 0.00574 D3 0.00180 0.00000 0.00058 -0.00011 0.00047 0.00228 D4 -3.13833 -0.00002 0.00180 -0.00283 -0.00104 -3.13937 D5 -2.16564 -0.00001 -0.00470 0.00627 0.00158 -2.16407 D6 2.02056 -0.00004 -0.00497 0.00600 0.00104 2.02160 D7 -0.03589 0.00008 -0.00373 0.00639 0.00266 -0.03323 D8 0.97735 -0.00003 -0.00353 0.00366 0.00013 0.97748 D9 -1.11963 -0.00005 -0.00380 0.00339 -0.00041 -1.12004 D10 3.10711 0.00007 -0.00256 0.00377 0.00121 3.10831 D11 1.11750 -0.00015 0.00465 -0.00297 0.00168 1.11918 D12 -3.06430 0.00009 0.00842 -0.00185 0.00657 -3.05774 D13 -1.02286 0.00009 0.00822 -0.00139 0.00683 -1.01603 D14 -3.05925 -0.00015 0.00431 -0.00252 0.00179 -3.05746 D15 -0.95787 0.00009 0.00808 -0.00141 0.00668 -0.95119 D16 1.08358 0.00008 0.00788 -0.00095 0.00694 1.09051 D17 -1.01767 -0.00013 0.00430 -0.00264 0.00166 -1.01601 D18 1.08371 0.00010 0.00807 -0.00153 0.00654 1.09025 D19 3.12515 0.00010 0.00787 -0.00107 0.00680 3.13196 D20 -2.16553 0.00012 -0.00115 0.00366 0.00250 -2.16302 D21 0.97812 0.00009 -0.00215 0.00291 0.00076 0.97888 D22 2.02652 -0.00018 -0.00520 0.00201 -0.00319 2.02333 D23 -1.11302 -0.00022 -0.00619 0.00126 -0.00494 -1.11796 D24 -0.03187 0.00010 -0.00356 0.00273 -0.00082 -0.03269 D25 3.11178 0.00007 -0.00455 0.00198 -0.00257 3.10921 D26 0.00652 -0.00003 -0.00120 0.00060 -0.00060 0.00592 D27 -3.13951 0.00003 0.00075 -0.00174 -0.00099 -3.14050 D28 -3.13721 0.00000 -0.00016 0.00138 0.00122 -3.13599 D29 -0.00006 0.00007 0.00179 -0.00095 0.00083 0.00078 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.009810 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-5.353560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411519 0.333909 0.939001 2 1 0 -4.225053 -0.618248 0.477087 3 1 0 -4.996600 0.319490 1.838684 4 6 0 -3.945282 1.455002 0.432108 5 1 0 -4.148753 2.389579 0.926779 6 6 0 -3.120125 1.557607 -0.826254 7 6 0 -1.765731 2.271186 -0.578004 8 6 0 -0.880175 1.492592 0.362433 9 1 0 -3.673073 2.121245 -1.573331 10 1 0 -2.939728 0.568186 -1.232839 11 1 0 -1.260249 2.388760 -1.532977 12 1 0 -1.946825 3.264333 -0.180523 13 6 0 -0.369780 1.962065 1.480522 14 1 0 -0.560397 2.965921 1.813542 15 1 0 0.256626 1.361966 2.112792 16 1 0 -0.670620 0.479097 0.064134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074586 0.000000 3 H 1.073293 1.824441 0.000000 4 C 1.315738 2.092525 2.091199 0.000000 5 H 2.072432 3.042215 2.415716 1.076817 0.000000 6 C 2.506244 2.766570 3.486544 1.508273 2.196219 7 C 3.613106 3.938313 4.481965 2.537110 2.820848 8 C 3.761032 3.956892 4.527741 3.066129 3.436084 9 H 3.170439 3.466081 4.079202 2.130672 2.559067 10 H 2.633997 2.446126 3.704973 2.137669 3.072973 11 H 4.501509 4.676806 5.441534 3.455845 3.793924 12 H 3.989415 4.549418 4.695788 2.764566 2.615301 13 C 4.390875 4.746369 4.922783 3.760385 3.843180 14 H 4.745888 5.297366 5.165668 3.955842 3.740965 15 H 4.922018 5.165484 5.362674 4.526520 4.676535 16 H 3.844579 3.742819 4.678526 3.436743 4.060974 6 7 8 9 10 6 C 0.000000 7 C 1.550873 0.000000 8 C 2.536647 1.508257 0.000000 9 H 1.086997 2.156643 3.455815 0.000000 10 H 1.084808 2.169628 2.764267 1.750920 0.000000 11 H 2.156249 1.086880 2.130763 2.427944 2.495039 12 H 2.169450 1.084955 2.138132 2.495294 3.059809 13 C 3.612367 2.506345 1.315687 4.501455 3.988716 14 H 3.937522 2.766764 2.092528 4.676872 4.548712 15 H 4.480928 3.486688 2.091205 5.441189 4.694679 16 H 2.820647 2.196177 1.077064 3.793766 2.615134 11 12 13 14 15 11 H 0.000000 12 H 1.751327 0.000000 13 C 3.171148 2.634776 0.000000 14 H 3.467290 2.446943 1.074693 0.000000 15 H 4.080054 3.705872 1.073437 1.824759 0.000000 16 H 2.558366 3.073450 2.072643 3.042510 2.415831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187374 -0.985456 0.191260 2 1 0 2.333820 -0.915593 1.253526 3 1 0 2.665151 -1.810711 -0.301326 4 6 0 1.459575 -0.110205 -0.468598 5 1 0 1.331476 -0.216568 -1.532464 6 6 0 0.760487 1.074530 0.149920 7 6 0 -0.761079 1.074787 -0.150147 8 6 0 -1.459839 -0.110050 0.468508 9 1 0 1.188637 1.991502 -0.246832 10 1 0 0.918614 1.079352 1.223131 11 1 0 -1.188538 1.991738 0.247078 12 1 0 -0.918805 1.079817 -1.223564 13 6 0 -2.186825 -0.986120 -0.191055 14 1 0 -2.332723 -0.917047 -1.253556 15 1 0 -2.663488 -1.811992 0.301891 16 1 0 -1.332302 -0.215411 1.532792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449691 2.1863877 1.7837232 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 218.7343159819 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000206 0.000157 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666645 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056048 0.000084243 -0.000020146 2 1 -0.000013687 0.000003053 -0.000018609 3 1 -0.000008543 0.000011323 -0.000014377 4 6 0.000038024 -0.000071889 0.000103486 5 1 -0.000044174 0.000004173 -0.000009468 6 6 -0.000027542 -0.000001268 -0.000046069 7 6 -0.000160499 0.000021257 0.000050772 8 6 0.000058605 -0.000150919 -0.000036724 9 1 0.000033917 0.000015294 0.000020154 10 1 0.000000304 -0.000097600 -0.000042716 11 1 0.000037252 0.000038173 -0.000021883 12 1 0.000092291 0.000009486 -0.000004193 13 6 -0.000093429 -0.000059187 0.000099399 14 1 0.000049982 -0.000063853 -0.000034465 15 1 -0.000007101 0.000100259 -0.000098965 16 1 -0.000011448 0.000157456 0.000073804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160499 RMS 0.000063810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170830 RMS 0.000042206 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= -6.44D-06 DEPred=-5.35D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.2494D-01 6.0432D-02 Trust test= 1.20D+00 RLast= 2.01D-02 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00170 0.00251 0.00281 0.01272 0.02297 Eigenvalues --- 0.02670 0.02707 0.03472 0.04057 0.04366 Eigenvalues --- 0.04518 0.05226 0.06063 0.09436 0.10064 Eigenvalues --- 0.12523 0.13265 0.14692 0.15962 0.15997 Eigenvalues --- 0.16002 0.16546 0.18058 0.19882 0.22214 Eigenvalues --- 0.22766 0.23328 0.26164 0.30343 0.32491 Eigenvalues --- 0.34481 0.36740 0.37229 0.37243 0.37263 Eigenvalues --- 0.37995 0.38991 0.41175 0.45406 0.55124 Eigenvalues --- 0.64819 0.77969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.90537899D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79959 0.35888 -0.12128 -0.12770 0.09050 Iteration 1 RMS(Cart)= 0.00112803 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00001 -0.00001 0.00000 2.03067 R2 2.02823 -0.00001 -0.00001 -0.00001 -0.00001 2.02822 R3 2.48638 -0.00012 -0.00011 -0.00001 -0.00011 2.48627 R4 2.03489 0.00001 0.00002 -0.00001 0.00001 2.03490 R5 2.85022 0.00002 0.00023 -0.00012 0.00011 2.85033 R6 2.93072 0.00000 -0.00009 -0.00001 -0.00009 2.93063 R7 2.05413 -0.00002 0.00007 -0.00004 0.00003 2.05416 R8 2.04999 0.00011 0.00027 0.00011 0.00038 2.05037 R9 2.85019 0.00001 0.00015 0.00000 0.00015 2.85034 R10 2.05391 0.00004 -0.00023 0.00020 -0.00003 2.05388 R11 2.05027 -0.00001 0.00013 -0.00013 0.00001 2.05028 R12 2.48629 -0.00006 0.00003 -0.00013 -0.00009 2.48619 R13 2.03536 -0.00017 -0.00038 -0.00008 -0.00046 2.03490 R14 2.03088 -0.00008 -0.00005 -0.00018 -0.00023 2.03064 R15 2.02850 -0.00012 -0.00004 -0.00033 -0.00037 2.02813 A1 2.02975 0.00001 0.00002 0.00003 0.00005 2.02980 A2 2.12692 0.00000 0.00004 -0.00004 0.00000 2.12692 A3 2.12651 -0.00001 -0.00005 0.00001 -0.00005 2.12647 A4 2.08929 -0.00001 -0.00004 -0.00001 -0.00005 2.08925 A5 2.18126 -0.00001 -0.00004 0.00005 0.00002 2.18127 A6 2.01263 0.00002 0.00007 -0.00005 0.00003 2.01266 A7 1.95576 -0.00005 -0.00011 -0.00015 -0.00026 1.95551 A8 1.90750 0.00003 -0.00006 -0.00007 -0.00014 1.90737 A9 1.91944 0.00001 0.00009 0.00001 0.00009 1.91954 A10 1.89197 -0.00002 0.00007 -0.00018 -0.00011 1.89186 A11 1.91179 0.00004 0.00002 0.00031 0.00033 1.91212 A12 1.87542 0.00000 0.00000 0.00009 0.00009 1.87551 A13 1.95524 0.00001 -0.00014 0.00013 -0.00001 1.95522 A14 1.89155 0.00001 0.00010 0.00007 0.00017 1.89172 A15 1.91140 0.00007 0.00003 0.00078 0.00080 1.91220 A16 1.90777 -0.00001 0.00019 -0.00021 -0.00002 1.90775 A17 1.91996 -0.00005 -0.00001 -0.00039 -0.00039 1.91956 A18 1.87601 -0.00003 -0.00016 -0.00041 -0.00056 1.87545 A19 2.18151 -0.00004 -0.00004 -0.00021 -0.00025 2.18125 A20 2.01230 0.00006 0.00014 0.00016 0.00030 2.01260 A21 2.08938 -0.00001 -0.00009 0.00005 -0.00005 2.08933 A22 2.12685 0.00001 0.00008 -0.00011 -0.00003 2.12682 A23 2.12639 0.00001 -0.00003 0.00024 0.00021 2.12660 A24 2.02994 -0.00002 -0.00005 -0.00012 -0.00017 2.02976 D1 -3.13580 -0.00003 0.00003 -0.00134 -0.00130 -3.13711 D2 0.00574 -0.00001 0.00074 -0.00068 0.00006 0.00580 D3 0.00228 0.00000 0.00009 -0.00045 -0.00036 0.00191 D4 -3.13937 0.00003 0.00079 0.00020 0.00100 -3.13837 D5 -2.16407 -0.00003 -0.00171 0.00164 -0.00006 -2.16413 D6 2.02160 0.00001 -0.00169 0.00202 0.00033 2.02193 D7 -0.03323 -0.00001 -0.00170 0.00195 0.00025 -0.03298 D8 0.97748 0.00000 -0.00103 0.00227 0.00124 0.97872 D9 -1.12004 0.00003 -0.00101 0.00265 0.00164 -1.11840 D10 3.10831 0.00001 -0.00102 0.00258 0.00156 3.10987 D11 1.11918 0.00000 0.00112 0.00046 0.00157 1.12076 D12 -3.05774 0.00000 0.00132 0.00033 0.00165 -3.05608 D13 -1.01603 0.00001 0.00120 0.00032 0.00152 -1.01451 D14 -3.05746 -0.00001 0.00102 0.00015 0.00117 -3.05629 D15 -0.95119 -0.00001 0.00122 0.00002 0.00125 -0.94995 D16 1.09051 0.00000 0.00110 0.00001 0.00111 1.09163 D17 -1.01601 0.00000 0.00107 0.00033 0.00140 -1.01462 D18 1.09025 0.00000 0.00127 0.00020 0.00148 1.09173 D19 3.13196 0.00001 0.00115 0.00019 0.00134 3.13330 D20 -2.16302 -0.00002 -0.00126 0.00119 -0.00008 -2.16310 D21 0.97888 -0.00001 -0.00112 0.00129 0.00018 0.97905 D22 2.02333 -0.00003 -0.00142 0.00115 -0.00026 2.02306 D23 -1.11796 -0.00002 -0.00127 0.00126 -0.00001 -1.11797 D24 -0.03269 0.00004 -0.00134 0.00200 0.00066 -0.03203 D25 3.10921 0.00005 -0.00119 0.00210 0.00091 3.11012 D26 0.00592 -0.00002 0.00007 -0.00040 -0.00033 0.00559 D27 -3.14050 0.00007 0.00034 0.00132 0.00166 -3.13884 D28 -3.13599 -0.00004 -0.00008 -0.00051 -0.00059 -3.13658 D29 0.00078 0.00006 0.00019 0.00121 0.00140 0.00217 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-4.993086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411728 0.334245 0.939340 2 1 0 -4.224830 -0.618159 0.478111 3 1 0 -4.997892 0.320387 1.838320 4 6 0 -3.945581 1.455082 0.431953 5 1 0 -4.150541 2.390030 0.925323 6 6 0 -3.119948 1.557129 -0.826210 7 6 0 -1.765994 2.271284 -0.577527 8 6 0 -0.879830 1.492368 0.362195 9 1 0 -3.672732 2.120497 -1.573633 10 1 0 -2.939293 0.567380 -1.232420 11 1 0 -1.260602 2.390120 -1.532374 12 1 0 -1.946776 3.264153 -0.179200 13 6 0 -0.369685 1.961489 1.480487 14 1 0 -0.560702 2.965006 1.813909 15 1 0 0.258292 1.362190 2.111625 16 1 0 -0.669444 0.479491 0.063256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074586 0.000000 3 H 1.073287 1.824462 0.000000 4 C 1.315679 2.092472 2.091114 0.000000 5 H 2.072358 3.042156 2.415572 1.076823 0.000000 6 C 2.506254 2.766567 3.486534 1.508330 2.196295 7 C 3.612882 3.938163 4.481906 2.536895 2.821121 8 C 3.761469 3.956865 4.528898 3.066771 3.438089 9 H 3.170465 3.466223 4.078955 2.130634 2.558463 10 H 2.634191 2.446227 3.705170 2.137936 3.073276 11 H 4.501732 4.677440 5.441756 3.455719 3.793682 12 H 3.988920 4.549058 4.695259 2.764321 2.615462 13 C 4.390771 4.745680 4.923571 3.760705 3.845350 14 H 4.745121 5.296155 5.165583 3.955639 3.742609 15 H 4.923414 5.166094 5.365400 4.527966 4.679911 16 H 3.846208 3.744023 4.680986 3.438138 4.063417 6 7 8 9 10 6 C 0.000000 7 C 1.550824 0.000000 8 C 2.536657 1.508334 0.000000 9 H 1.087012 2.156529 3.455760 0.000000 10 H 1.085009 2.169977 2.764016 1.751151 0.000000 11 H 2.156319 1.086865 2.130806 2.427504 2.496068 12 H 2.169997 1.084959 2.137920 2.496261 3.060547 13 C 3.612244 2.506207 1.315637 4.501450 3.988269 14 H 3.937269 2.766395 2.092362 4.676897 4.548233 15 H 4.481225 3.486505 2.091118 5.441425 4.694561 16 H 2.820891 2.196257 1.076823 3.793686 2.615094 11 12 13 14 15 11 H 0.000000 12 H 1.750956 0.000000 13 C 3.170929 2.634142 0.000000 14 H 3.466693 2.446052 1.074571 0.000000 15 H 4.079510 3.705086 1.073242 1.824391 0.000000 16 H 2.558517 3.073224 2.072371 3.042104 2.415713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187348 -0.985598 0.191237 2 1 0 2.333134 -0.916499 1.253644 3 1 0 2.666164 -1.809959 -0.301825 4 6 0 1.459928 -0.109957 -0.468402 5 1 0 1.333512 -0.214910 -1.532616 6 6 0 0.760397 1.074369 0.150539 7 6 0 -0.760889 1.074474 -0.150698 8 6 0 -1.460231 -0.109840 0.468487 9 1 0 1.188611 1.991562 -0.245675 10 1 0 0.918078 1.078688 1.224021 11 1 0 -1.188732 1.991776 0.245259 12 1 0 -0.918646 1.078634 -1.224119 13 6 0 -2.186744 -0.986199 -0.191114 14 1 0 -2.331938 -0.917589 -1.253618 15 1 0 -2.665163 -1.810768 0.301887 16 1 0 -1.333869 -0.214425 1.532744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457751 2.1860401 1.7836352 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 218.7331842748 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000084 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666958 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000011234 0.000027951 -0.000021886 2 1 0.000015882 -0.000002772 0.000006375 3 1 0.000011360 -0.000000651 0.000005449 4 6 -0.000031730 -0.000029126 -0.000011836 5 1 0.000014307 0.000000189 0.000009242 6 6 -0.000042270 0.000009370 -0.000016245 7 6 -0.000034829 -0.000032048 0.000054088 8 6 -0.000003523 0.000000453 -0.000035107 9 1 0.000023752 -0.000011991 0.000021053 10 1 0.000006005 0.000047186 0.000016104 11 1 0.000052394 -0.000012017 -0.000044516 12 1 -0.000019847 -0.000016152 0.000000550 13 6 0.000001310 0.000033644 -0.000008120 14 1 -0.000002104 0.000015135 0.000008780 15 1 0.000009373 -0.000028818 0.000014929 16 1 0.000011154 -0.000000355 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054088 RMS 0.000022665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062158 RMS 0.000017119 Search for a local minimum. Step number 32 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 25 26 27 28 29 30 31 32 DE= -3.13D-07 DEPred=-4.99D-07 R= 6.27D-01 Trust test= 6.27D-01 RLast= 6.00D-03 DXMaxT set to 4.91D-01 ITU= 0 1 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00175 0.00242 0.00308 0.01366 0.02289 Eigenvalues --- 0.02667 0.02808 0.03617 0.04063 0.04353 Eigenvalues --- 0.04780 0.05218 0.06033 0.09255 0.10370 Eigenvalues --- 0.12415 0.13821 0.14677 0.15957 0.15995 Eigenvalues --- 0.16002 0.16560 0.17978 0.19750 0.22194 Eigenvalues --- 0.22854 0.23961 0.26101 0.31244 0.33469 Eigenvalues --- 0.35336 0.36639 0.37230 0.37243 0.37274 Eigenvalues --- 0.38207 0.38722 0.41314 0.45434 0.54799 Eigenvalues --- 0.64937 0.77517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.08119957D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81679 0.19428 -0.02861 0.01398 0.00355 Iteration 1 RMS(Cart)= 0.00058318 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R3 2.48627 -0.00003 0.00002 -0.00011 -0.00008 2.48619 R4 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R5 2.85033 -0.00001 -0.00005 0.00000 -0.00005 2.85028 R6 2.93063 -0.00001 0.00000 -0.00003 -0.00003 2.93060 R7 2.05416 -0.00003 -0.00002 -0.00003 -0.00006 2.05410 R8 2.05037 -0.00005 -0.00011 0.00003 -0.00007 2.05030 R9 2.85034 -0.00001 -0.00003 0.00000 -0.00003 2.85031 R10 2.05388 0.00006 0.00002 0.00012 0.00013 2.05401 R11 2.05028 -0.00001 -0.00002 -0.00002 -0.00004 2.05024 R12 2.48619 0.00002 0.00003 0.00001 0.00004 2.48623 R13 2.03490 0.00000 0.00010 -0.00007 0.00002 2.03492 R14 2.03064 0.00002 0.00004 -0.00002 0.00002 2.03067 R15 2.02813 0.00003 0.00007 0.00001 0.00008 2.02822 A1 2.02980 0.00000 -0.00001 0.00003 0.00002 2.02982 A2 2.12692 0.00000 0.00000 -0.00002 -0.00002 2.12689 A3 2.12647 0.00000 0.00001 -0.00001 0.00000 2.12647 A4 2.08925 0.00000 0.00001 -0.00003 -0.00002 2.08923 A5 2.18127 0.00000 -0.00001 -0.00003 -0.00004 2.18123 A6 2.01266 0.00000 0.00000 0.00006 0.00006 2.01272 A7 1.95551 0.00001 0.00005 -0.00004 0.00001 1.95551 A8 1.90737 0.00000 0.00004 0.00009 0.00013 1.90750 A9 1.91954 0.00000 -0.00001 0.00006 0.00005 1.91958 A10 1.89186 -0.00001 0.00000 -0.00009 -0.00009 1.89177 A11 1.91212 -0.00002 -0.00006 -0.00005 -0.00011 1.91201 A12 1.87551 0.00000 -0.00002 0.00004 0.00001 1.87552 A13 1.95522 0.00006 0.00004 0.00020 0.00024 1.95547 A14 1.89172 0.00001 -0.00003 0.00010 0.00007 1.89179 A15 1.91220 -0.00004 -0.00015 -0.00006 -0.00021 1.91199 A16 1.90775 -0.00004 -0.00005 -0.00012 -0.00017 1.90758 A17 1.91956 -0.00001 0.00008 -0.00013 -0.00005 1.91952 A18 1.87545 0.00002 0.00010 0.00000 0.00010 1.87555 A19 2.18125 0.00000 0.00003 -0.00003 0.00000 2.18126 A20 2.01260 0.00001 -0.00006 0.00010 0.00004 2.01264 A21 2.08933 -0.00001 0.00003 -0.00007 -0.00004 2.08929 A22 2.12682 0.00001 0.00000 0.00007 0.00007 2.12689 A23 2.12660 -0.00002 -0.00005 -0.00008 -0.00013 2.12648 A24 2.02976 0.00001 0.00004 0.00001 0.00005 2.02982 D1 -3.13711 0.00002 0.00021 0.00046 0.00067 -3.13644 D2 0.00580 0.00001 -0.00010 0.00019 0.00009 0.00588 D3 0.00191 0.00000 0.00006 -0.00001 0.00004 0.00195 D4 -3.13837 -0.00002 -0.00026 -0.00029 -0.00054 -3.13891 D5 -2.16413 0.00001 0.00020 0.00078 0.00097 -2.16316 D6 2.02193 0.00001 0.00013 0.00086 0.00099 2.02292 D7 -0.03298 0.00000 0.00015 0.00073 0.00087 -0.03211 D8 0.97872 0.00000 -0.00010 0.00051 0.00041 0.97914 D9 -1.11840 0.00000 -0.00016 0.00060 0.00043 -1.11797 D10 3.10987 -0.00001 -0.00015 0.00046 0.00031 3.11018 D11 1.12076 0.00000 -0.00046 -0.00033 -0.00079 1.11997 D12 -3.05608 -0.00001 -0.00051 -0.00028 -0.00079 -3.05687 D13 -1.01451 -0.00001 -0.00049 -0.00026 -0.00075 -1.01526 D14 -3.05629 0.00001 -0.00037 -0.00031 -0.00068 -3.05697 D15 -0.94995 0.00000 -0.00042 -0.00026 -0.00068 -0.95063 D16 1.09163 0.00000 -0.00040 -0.00024 -0.00064 1.09099 D17 -1.01462 0.00000 -0.00043 -0.00034 -0.00077 -1.01539 D18 1.09173 -0.00001 -0.00048 -0.00029 -0.00078 1.09095 D19 3.13330 -0.00001 -0.00046 -0.00027 -0.00073 3.13257 D20 -2.16310 0.00001 -0.00054 0.00062 0.00008 -2.16302 D21 0.97905 0.00001 -0.00057 0.00085 0.00028 0.97933 D22 2.02306 -0.00001 -0.00050 0.00045 -0.00006 2.02300 D23 -1.11797 -0.00001 -0.00053 0.00067 0.00014 -1.11783 D24 -0.03203 0.00000 -0.00064 0.00059 -0.00005 -0.03208 D25 3.11012 0.00000 -0.00067 0.00082 0.00014 3.11027 D26 0.00559 0.00000 0.00007 0.00003 0.00010 0.00570 D27 -3.13884 -0.00001 -0.00023 0.00025 0.00001 -3.13883 D28 -3.13658 0.00000 0.00010 -0.00020 -0.00010 -3.13668 D29 0.00217 -0.00001 -0.00021 0.00001 -0.00019 0.00198 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001845 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-6.194949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411257 0.334212 0.939323 2 1 0 -4.223875 -0.618139 0.478173 3 1 0 -4.996915 0.320097 1.838624 4 6 0 -3.945700 1.455192 0.431823 5 1 0 -4.150604 2.390022 0.925449 6 6 0 -3.120253 1.557469 -0.826411 7 6 0 -1.766007 2.271014 -0.577661 8 6 0 -0.880157 1.492181 0.362398 9 1 0 -3.672821 2.121339 -1.573570 10 1 0 -2.939918 0.567874 -1.233036 11 1 0 -1.260278 2.389388 -1.532467 12 1 0 -1.946597 3.264009 -0.179610 13 6 0 -0.370011 1.961529 1.480618 14 1 0 -0.560843 2.965165 1.813820 15 1 0 0.257765 1.362141 2.111946 16 1 0 -0.669813 0.479199 0.063737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073283 1.824474 0.000000 4 C 1.315635 2.092423 2.091073 0.000000 5 H 2.072314 3.042115 2.415517 1.076828 0.000000 6 C 2.506165 2.766440 3.486454 1.508302 2.196311 7 C 3.612449 3.937399 4.481437 2.536865 2.821313 8 C 3.760638 3.955667 4.527772 3.066552 3.437873 9 H 3.170764 3.466706 4.079310 2.130684 2.558430 10 H 2.634119 2.446101 3.705095 2.137917 3.073279 11 H 4.501351 4.676623 5.441386 3.455813 3.794119 12 H 3.988768 4.548598 4.695139 2.764431 2.615847 13 C 4.390083 4.744666 4.922470 3.760572 3.845088 14 H 4.744718 5.295453 5.164856 3.955653 3.742509 15 H 4.922545 5.164864 5.363974 4.527757 4.679534 16 H 3.845266 3.742628 4.679674 3.437947 4.063213 6 7 8 9 10 6 C 0.000000 7 C 1.550808 0.000000 8 C 2.536840 1.508318 0.000000 9 H 1.086982 2.156427 3.455834 0.000000 10 H 1.084971 2.169855 2.764483 1.751104 0.000000 11 H 2.156412 1.086936 2.130725 2.427737 2.495749 12 H 2.169815 1.084940 2.137859 2.495730 3.060316 13 C 3.612406 2.506212 1.315657 4.501351 3.988811 14 H 3.937386 2.766486 2.092432 4.676629 4.548663 15 H 4.481417 3.486501 2.091099 5.441408 4.695204 16 H 2.821291 2.196277 1.076835 3.794134 2.615886 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 C 3.170855 2.634091 0.000000 14 H 3.466752 2.446096 1.074582 0.000000 15 H 4.079392 3.705070 1.073286 1.824469 0.000000 16 H 2.558385 3.073200 2.072374 3.042152 2.415605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186714 -0.985936 0.191327 2 1 0 2.332045 -0.916993 1.253811 3 1 0 2.664974 -1.810735 -0.301532 4 6 0 1.459931 -0.109977 -0.468506 5 1 0 1.333442 -0.215124 -1.532698 6 6 0 0.760689 1.074558 0.150292 7 6 0 -0.760705 1.074597 -0.150317 8 6 0 -1.459956 -0.109939 0.468512 9 1 0 1.188644 1.991656 -0.246338 10 1 0 0.918688 1.079234 1.223688 11 1 0 -1.188603 1.991712 0.246207 12 1 0 -0.918674 1.079148 -1.223685 13 6 0 -2.186662 -0.986002 -0.191309 14 1 0 -2.332056 -0.917056 -1.253775 15 1 0 -2.664985 -1.810743 0.301592 16 1 0 -1.333543 -0.214907 1.532737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446555 2.1865800 1.7838876 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 218.7377985645 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000005 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667018 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 0.000003910 -0.000026772 0.000017498 2 1 -0.000008821 0.000000611 -0.000003331 3 1 -0.000003468 -0.000002074 -0.000000636 4 6 0.000008700 0.000019718 -0.000006915 5 1 -0.000001176 0.000002287 -0.000008261 6 6 -0.000008371 -0.000005274 -0.000025013 7 6 -0.000007474 0.000001686 0.000029445 8 6 0.000003063 -0.000005668 -0.000017522 9 1 0.000007763 -0.000006339 0.000010987 10 1 -0.000004466 0.000015350 0.000010850 11 1 0.000010596 -0.000004277 -0.000010220 12 1 -0.000000803 0.000005151 -0.000001073 13 6 0.000004540 -0.000004248 -0.000006816 14 1 -0.000001853 0.000004616 0.000003658 15 1 -0.000003022 0.000000359 0.000001038 16 1 0.000000882 0.000004875 0.000006311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029445 RMS 0.000009984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032243 RMS 0.000006201 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= -5.99D-08 DEPred=-6.19D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 3.04D-03 DXMaxT set to 4.91D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00181 0.00238 0.00300 0.01385 0.02285 Eigenvalues --- 0.02663 0.03123 0.03698 0.04051 0.04685 Eigenvalues --- 0.04889 0.05224 0.06072 0.09217 0.10467 Eigenvalues --- 0.12254 0.13706 0.14696 0.15984 0.15998 Eigenvalues --- 0.16094 0.16600 0.17668 0.19626 0.22189 Eigenvalues --- 0.22927 0.23081 0.26110 0.30595 0.33241 Eigenvalues --- 0.34573 0.36654 0.37229 0.37238 0.37296 Eigenvalues --- 0.37702 0.38334 0.40954 0.45468 0.58145 Eigenvalues --- 0.64348 0.77305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.92608816D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87217 0.10909 0.02030 -0.01458 0.01302 Iteration 1 RMS(Cart)= 0.00009161 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48619 0.00003 0.00001 0.00003 0.00005 2.48624 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85028 0.00000 -0.00002 0.00001 -0.00001 2.85027 R6 2.93060 0.00001 0.00001 0.00001 0.00002 2.93062 R7 2.05410 -0.00001 -0.00001 -0.00002 -0.00003 2.05407 R8 2.05030 -0.00002 -0.00002 -0.00003 -0.00006 2.05024 R9 2.85031 -0.00001 -0.00002 0.00000 -0.00002 2.85029 R10 2.05401 0.00001 0.00000 0.00004 0.00005 2.05406 R11 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05024 R12 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R13 2.03492 -0.00001 0.00001 -0.00002 -0.00001 2.03491 R14 2.03067 0.00001 0.00000 0.00002 0.00002 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 A1 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02980 A2 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A4 2.08923 0.00001 0.00001 0.00002 0.00003 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00000 2.18124 A6 2.01272 -0.00001 -0.00001 -0.00003 -0.00003 2.01268 A7 1.95551 0.00000 0.00001 0.00000 0.00001 1.95552 A8 1.90750 0.00000 0.00000 0.00001 0.00001 1.90751 A9 1.91958 0.00000 0.00000 -0.00003 -0.00003 1.91956 A10 1.89177 0.00000 -0.00001 -0.00001 -0.00001 1.89176 A11 1.91201 0.00000 0.00000 0.00000 -0.00001 1.91201 A12 1.87552 0.00000 -0.00001 0.00003 0.00002 1.87554 A13 1.95547 0.00001 -0.00001 0.00007 0.00006 1.95552 A14 1.89179 0.00000 -0.00003 0.00001 -0.00002 1.89177 A15 1.91199 0.00000 0.00002 -0.00001 0.00000 1.91199 A16 1.90758 -0.00001 -0.00003 -0.00006 -0.00008 1.90750 A17 1.91952 0.00000 0.00006 -0.00002 0.00004 1.91956 A18 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A19 2.18126 0.00000 0.00001 -0.00002 -0.00002 2.18124 A20 2.01264 0.00001 -0.00003 0.00006 0.00003 2.01266 A21 2.08929 0.00000 0.00002 -0.00004 -0.00001 2.08928 A22 2.12689 0.00000 -0.00001 0.00000 0.00000 2.12689 A23 2.12648 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02982 0.00000 0.00001 -0.00002 -0.00001 2.02981 D1 -3.13644 -0.00001 -0.00009 -0.00017 -0.00025 -3.13669 D2 0.00588 -0.00001 -0.00006 -0.00011 -0.00018 0.00571 D3 0.00195 0.00000 -0.00001 0.00003 0.00002 0.00198 D4 -3.13891 0.00000 0.00001 0.00009 0.00010 -3.13881 D5 -2.16316 0.00000 -0.00004 0.00011 0.00007 -2.16309 D6 2.02292 0.00000 -0.00004 0.00011 0.00007 2.02299 D7 -0.03211 0.00000 -0.00004 0.00009 0.00005 -0.03206 D8 0.97914 0.00000 -0.00002 0.00016 0.00014 0.97928 D9 -1.11797 0.00000 -0.00002 0.00016 0.00014 -1.11782 D10 3.11018 0.00000 -0.00001 0.00014 0.00012 3.11031 D11 1.11997 0.00000 -0.00001 -0.00004 -0.00005 1.11992 D12 -3.05687 0.00000 -0.00007 -0.00006 -0.00014 -3.05701 D13 -1.01526 0.00000 -0.00008 -0.00006 -0.00014 -1.01540 D14 -3.05697 0.00000 -0.00001 -0.00003 -0.00004 -3.05700 D15 -0.95063 0.00000 -0.00007 -0.00005 -0.00012 -0.95075 D16 1.09099 0.00000 -0.00008 -0.00005 -0.00013 1.09086 D17 -1.01539 0.00000 -0.00002 0.00000 -0.00002 -1.01541 D18 1.09095 0.00000 -0.00008 -0.00002 -0.00010 1.09085 D19 3.13257 0.00000 -0.00009 -0.00002 -0.00011 3.13246 D20 -2.16302 0.00000 -0.00027 0.00020 -0.00008 -2.16309 D21 0.97933 0.00000 -0.00030 0.00022 -0.00008 0.97925 D22 2.02300 0.00000 -0.00021 0.00018 -0.00003 2.02298 D23 -1.11783 0.00000 -0.00023 0.00020 -0.00003 -1.11786 D24 -0.03208 0.00000 -0.00022 0.00022 -0.00001 -0.03209 D25 3.11027 0.00000 -0.00025 0.00024 -0.00001 3.11026 D26 0.00570 0.00000 -0.00003 0.00008 0.00005 0.00575 D27 -3.13883 0.00000 0.00000 -0.00004 -0.00004 -3.13887 D28 -3.13668 0.00000 0.00000 0.00005 0.00005 -3.13663 D29 0.00198 0.00000 0.00003 -0.00006 -0.00004 0.00194 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.359192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,9) 1.087 -DE/DX = 0.0 ! ! R8 R(6,10) 1.085 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5083 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(8,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8621 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8377 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7043 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9755 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3202 -DE/DX = 0.0 ! ! A7 A(4,6,7) 112.0427 -DE/DX = 0.0 ! ! A8 A(4,6,9) 109.2918 -DE/DX = 0.0 ! ! A9 A(4,6,10) 109.984 -DE/DX = 0.0 ! ! A10 A(7,6,9) 108.3904 -DE/DX = 0.0 ! ! A11 A(7,6,10) 109.5504 -DE/DX = 0.0 ! ! A12 A(9,6,10) 107.4593 -DE/DX = 0.0 ! ! A13 A(6,7,8) 112.0401 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3918 -DE/DX = 0.0 ! ! A15 A(6,7,12) 109.5491 -DE/DX = 0.0 ! ! A16 A(8,7,11) 109.2966 -DE/DX = 0.0 ! ! A17 A(8,7,12) 109.9802 -DE/DX = 0.0 ! ! A18 A(11,7,12) 107.4611 -DE/DX = 0.0 ! ! A19 A(7,8,13) 124.9767 -DE/DX = 0.0 ! ! A20 A(7,8,16) 115.3156 -DE/DX = 0.0 ! ! A21 A(13,8,16) 119.7077 -DE/DX = 0.0 ! ! A22 A(8,13,14) 121.8618 -DE/DX = 0.0 ! ! A23 A(8,13,15) 121.8381 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7047 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3372 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1119 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8462 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -123.9397 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 115.905 -DE/DX = 0.0 ! ! D7 D(1,4,6,10) -1.8399 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.1005 -DE/DX = 0.0 ! ! D9 D(5,4,6,9) -64.0548 -DE/DX = 0.0 ! ! D10 D(5,4,6,10) 178.2003 -DE/DX = 0.0 ! ! D11 D(4,6,7,8) 64.1695 -DE/DX = 0.0 ! ! D12 D(4,6,7,11) -175.146 -DE/DX = 0.0 ! ! D13 D(4,6,7,12) -58.17 -DE/DX = 0.0 ! ! D14 D(9,6,7,8) -175.1513 -DE/DX = 0.0 ! ! D15 D(9,6,7,11) -54.4668 -DE/DX = 0.0 ! ! D16 D(9,6,7,12) 62.5092 -DE/DX = 0.0 ! ! D17 D(10,6,7,8) -58.1776 -DE/DX = 0.0 ! ! D18 D(10,6,7,11) 62.5069 -DE/DX = 0.0 ! ! D19 D(10,6,7,12) 179.4829 -DE/DX = 0.0 ! ! D20 D(6,7,8,13) -123.9318 -DE/DX = 0.0 ! ! D21 D(6,7,8,16) 56.1114 -DE/DX = 0.0 ! ! D22 D(11,7,8,13) 115.9095 -DE/DX = 0.0 ! ! D23 D(11,7,8,16) -64.0472 -DE/DX = 0.0 ! ! D24 D(12,7,8,13) -1.8381 -DE/DX = 0.0 ! ! D25 D(12,7,8,16) 178.2051 -DE/DX = 0.0 ! ! D26 D(7,8,13,14) 0.3264 -DE/DX = 0.0 ! ! D27 D(7,8,13,15) -179.8416 -DE/DX = 0.0 ! ! D28 D(16,8,13,14) -179.7187 -DE/DX = 0.0 ! ! D29 D(16,8,13,15) 0.1134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411257 0.334212 0.939323 2 1 0 -4.223875 -0.618139 0.478173 3 1 0 -4.996915 0.320097 1.838624 4 6 0 -3.945700 1.455192 0.431823 5 1 0 -4.150604 2.390022 0.925449 6 6 0 -3.120253 1.557469 -0.826411 7 6 0 -1.766007 2.271014 -0.577661 8 6 0 -0.880157 1.492181 0.362398 9 1 0 -3.672821 2.121339 -1.573570 10 1 0 -2.939918 0.567874 -1.233036 11 1 0 -1.260278 2.389388 -1.532467 12 1 0 -1.946597 3.264009 -0.179610 13 6 0 -0.370011 1.961529 1.480618 14 1 0 -0.560843 2.965165 1.813820 15 1 0 0.257765 1.362141 2.111946 16 1 0 -0.669813 0.479199 0.063737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073283 1.824474 0.000000 4 C 1.315635 2.092423 2.091073 0.000000 5 H 2.072314 3.042115 2.415517 1.076828 0.000000 6 C 2.506165 2.766440 3.486454 1.508302 2.196311 7 C 3.612449 3.937399 4.481437 2.536865 2.821313 8 C 3.760638 3.955667 4.527772 3.066552 3.437873 9 H 3.170764 3.466706 4.079310 2.130684 2.558430 10 H 2.634119 2.446101 3.705095 2.137917 3.073279 11 H 4.501351 4.676623 5.441386 3.455813 3.794119 12 H 3.988768 4.548598 4.695139 2.764431 2.615847 13 C 4.390083 4.744666 4.922470 3.760572 3.845088 14 H 4.744718 5.295453 5.164856 3.955653 3.742509 15 H 4.922545 5.164864 5.363974 4.527757 4.679534 16 H 3.845266 3.742628 4.679674 3.437947 4.063213 6 7 8 9 10 6 C 0.000000 7 C 1.550808 0.000000 8 C 2.536840 1.508318 0.000000 9 H 1.086982 2.156427 3.455834 0.000000 10 H 1.084971 2.169855 2.764483 1.751104 0.000000 11 H 2.156412 1.086936 2.130725 2.427737 2.495749 12 H 2.169815 1.084940 2.137859 2.495730 3.060316 13 C 3.612406 2.506212 1.315657 4.501351 3.988811 14 H 3.937386 2.766486 2.092432 4.676629 4.548663 15 H 4.481417 3.486501 2.091099 5.441408 4.695204 16 H 2.821291 2.196277 1.076835 3.794134 2.615886 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 C 3.170855 2.634091 0.000000 14 H 3.466752 2.446096 1.074582 0.000000 15 H 4.079392 3.705070 1.073286 1.824469 0.000000 16 H 2.558385 3.073200 2.072374 3.042152 2.415605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186714 -0.985936 0.191327 2 1 0 2.332045 -0.916993 1.253811 3 1 0 2.664974 -1.810735 -0.301532 4 6 0 1.459931 -0.109977 -0.468506 5 1 0 1.333442 -0.215124 -1.532698 6 6 0 0.760689 1.074558 0.150292 7 6 0 -0.760705 1.074597 -0.150317 8 6 0 -1.459956 -0.109939 0.468512 9 1 0 1.188644 1.991656 -0.246338 10 1 0 0.918688 1.079234 1.223688 11 1 0 -1.188603 1.991712 0.246207 12 1 0 -0.918674 1.079148 -1.223685 13 6 0 -2.186662 -0.986002 -0.191309 14 1 0 -2.332056 -0.917056 -1.253775 15 1 0 -2.664985 -1.810743 0.301592 16 1 0 -1.333543 -0.214907 1.532737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446555 2.1865800 1.7838876 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90493 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48699 1.62138 1.62820 1.65844 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97846 2.18687 2.25560 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.399980 0.396376 0.549004 -0.040208 -0.078350 2 H 0.399980 0.472001 -0.021816 -0.055070 0.002328 -0.001964 3 H 0.396376 -0.021816 0.467187 -0.051149 -0.002165 0.002631 4 C 0.549004 -0.055070 -0.051149 5.266740 0.398153 0.267083 5 H -0.040208 0.002328 -0.002165 0.398153 0.461019 -0.041258 6 C -0.078350 -0.001964 0.002631 0.267083 -0.041258 5.458641 7 C 0.000848 0.000001 -0.000071 -0.090297 -0.000404 0.248415 8 C 0.000695 0.000027 0.000006 0.001763 0.000186 -0.090307 9 H 0.000533 0.000080 -0.000064 -0.048816 -0.000154 0.387700 10 H 0.001955 0.002358 0.000056 -0.050526 0.002267 0.391220 11 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045023 12 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041203 13 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 14 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 7 8 9 10 11 12 1 C 0.000848 0.000695 0.000533 0.001955 -0.000049 0.000080 2 H 0.000001 0.000027 0.000080 0.002358 0.000000 0.000004 3 H -0.000071 0.000006 -0.000064 0.000056 0.000001 0.000001 4 C -0.090297 0.001763 -0.048816 -0.050526 0.003922 -0.001258 5 H -0.000404 0.000186 -0.000154 0.002267 -0.000024 0.001946 6 C 0.248415 -0.090307 0.387700 0.391220 -0.045023 -0.041203 7 C 5.458638 0.267086 -0.045024 -0.041199 0.387704 0.391218 8 C 0.267086 5.266728 0.003923 -0.001259 -0.048804 -0.050533 9 H -0.045024 0.003923 0.503821 -0.023226 -0.001409 -0.001294 10 H -0.041199 -0.001259 -0.023226 0.501017 -0.001294 0.002908 11 H 0.387704 -0.048804 -0.001409 -0.001294 0.503789 -0.023224 12 H 0.391218 -0.050533 -0.001294 0.002908 -0.023224 0.501020 13 C -0.078340 0.549015 -0.000049 0.000080 0.000533 0.001954 14 H -0.001964 -0.055069 0.000000 0.000004 0.000080 0.002359 15 H 0.002631 -0.051146 0.000001 0.000001 -0.000064 0.000056 16 H -0.041268 0.398148 -0.000024 0.001946 -0.000154 0.002268 13 14 15 16 1 C -0.000064 0.000000 0.000004 0.000060 2 H 0.000000 0.000000 0.000000 0.000028 3 H 0.000004 0.000000 0.000000 0.000001 4 C 0.000696 0.000027 0.000006 0.000186 5 H 0.000060 0.000028 0.000001 0.000019 6 C 0.000848 0.000001 -0.000071 -0.000404 7 C -0.078340 -0.001964 0.002631 -0.041268 8 C 0.549015 -0.055069 -0.051146 0.398148 9 H -0.000049 0.000000 0.000001 -0.000024 10 H 0.000080 0.000004 0.000001 0.001946 11 H 0.000533 0.000080 -0.000064 -0.000154 12 H 0.001954 0.002359 0.000056 0.002268 13 C 5.187649 0.399979 0.396373 -0.040202 14 H 0.399979 0.471999 -0.021817 0.002328 15 H 0.396373 -0.021817 0.467184 -0.002165 16 H -0.040202 0.002328 -0.002165 0.461031 Mulliken charges: 1 1 C -0.418526 2 H 0.202044 3 H 0.209004 4 C -0.190463 5 H 0.218208 6 C -0.457959 7 C -0.457974 8 C -0.190460 9 H 0.224003 10 H 0.213690 11 H 0.224016 12 H 0.213698 13 C -0.418536 14 H 0.202047 15 H 0.209006 16 H 0.218203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007479 4 C 0.027745 6 C -0.020267 7 C -0.020260 8 C 0.027744 13 C -0.007483 Electronic spatial extent (au): = 735.8238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7349 YY= -38.3905 ZZ= -36.3680 XY= -0.0001 XZ= 0.6193 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9037 YY= 0.4406 ZZ= 2.4631 XY= -0.0001 XZ= 0.6193 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= 1.2392 ZZZ= 0.0002 XYY= -0.0003 XXY= -8.2174 XXZ= 0.0001 XZZ= -0.0003 YZZ= -0.8679 YYZ= 0.0000 XYZ= 0.3097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1758 YYYY= -250.2956 ZZZZ= -92.9471 XXXY= 0.0018 XXXZ= 8.4490 YYYX= -0.0016 YYYZ= 0.0001 ZZZX= 3.2498 ZZZY= 0.0011 XXYY= -136.6656 XXZZ= -121.0261 YYZZ= -59.6705 XXYZ= 0.0001 YYXZ= -3.8717 ZZXY= -0.0002 N-N= 2.187377985645D+02 E-N=-9.757266506790D+02 KE= 2.312793196002D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CYK13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||4 hexadie ne opt||0,1|C,-4.4112571247,0.3342124519,0.9393231702|H,-4.2238750555, -0.6181392872,0.4781727641|H,-4.9969151436,0.3200970925,1.8386241622|C ,-3.9456997331,1.4551924891,0.4318227581|H,-4.1506043021,2.3900223867, 0.9254487582|C,-3.1202528059,1.5574685328,-0.8264105913|C,-1.766007315 6,2.2710142927,-0.5776609512|C,-0.8801571977,1.4921805058,0.3623983749 |H,-3.6728212322,2.1213392121,-1.5735703793|H,-2.9399177565,0.56787391 03,-1.233036252|H,-1.2602778605,2.3893876168,-1.5324671878|H,-1.946597 1803,3.2640087038,-0.1796104053|C,-0.3700110424,1.9615287624,1.4806183 077|H,-0.5608432792,2.9651653702,1.8138199588|H,0.2577646507,1.3621405 09,2.1119461293|H,-0.6698132713,0.4791994312,0.0637372635||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=1.999e-009|RMSF=9.984e-006 |Dipole=-0.0037417,0.0556844,-0.1388536|Quadrupole=-2.0482941,1.514844 5,0.5334497,-0.7619878,-0.2402833,0.4969534|PG=C01 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:30:12 2015.