Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 04-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadie ne\ptfgauchehaxadieneopt.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt hf/3-21g geom=connectivity int=ultrafine ---------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.21853 2.48126 -0.02904 C -0.89261 2.48126 -0.02688 H -2.81211 3.4053 -0.03098 H -0.29903 1.55722 -0.02496 H -0.299 3.40527 -0.02685 C -3.05091 1.18559 -0.02907 C -4.51834 1.49764 -0.03179 H -2.77434 0.59337 0.87691 H -2.77134 0.59146 -0.93287 H -5.12248 0.55808 -0.03187 H -4.79751 2.09185 0.87213 C -4.8991 2.3143 -1.28066 C -6.15224 2.45456 -1.69056 H -4.04861 2.77109 -1.80429 H -6.42378 3.03695 -2.58122 H -7.00274 1.99777 -1.16693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.5002 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.1171 estimate D2E/DX2 ! ! R9 R(7,10) 1.117 estimate D2E/DX2 ! ! R10 R(7,11) 1.1172 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.7128 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.191 estimate D2E/DX2 ! ! A9 A(1,6,9) 108.1922 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.7248 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7282 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.193 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.7359 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.7071 estimate D2E/DX2 ! ! A15 A(6,7,12) 110.7081 estimate D2E/DX2 ! ! A16 A(10,7,11) 108.1971 estimate D2E/DX2 ! ! A17 A(10,7,12) 108.1957 estimate D2E/DX2 ! ! A18 A(11,7,12) 108.1987 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9999 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 58.5005 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -58.4954 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -0.0012 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -121.5008 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 121.5033 estimate D2E/DX2 ! ! D11 D(1,6,7,10) 179.9967 estimate D2E/DX2 ! ! D12 D(1,6,7,11) -59.9975 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 59.992 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -60.0088 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 59.997 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 179.9866 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 59.9984 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -179.9958 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -60.0063 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 163.835 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -16.1637 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 42.3216 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -137.6771 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -74.6853 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 105.316 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -2.218529 2.481259 -0.029042 2 6 0 -0.892615 2.481260 -0.026879 3 1 0 -2.812112 3.405296 -0.030979 4 1 0 -0.299031 1.557223 -0.024961 5 1 0 -0.298999 3.405274 -0.026853 6 6 0 -3.050906 1.185594 -0.029073 7 6 0 -4.518341 1.497644 -0.031788 8 1 0 -2.774341 0.593374 0.876909 9 1 0 -2.771339 0.591463 -0.932872 10 1 0 -5.122484 0.558077 -0.031871 11 1 0 -4.797512 2.091849 0.872127 12 6 0 -4.899100 2.314302 -1.280664 13 6 0 -6.152242 2.454561 -1.690562 14 1 0 -4.048608 2.771093 -1.804292 15 1 0 -6.423782 3.036954 -2.581222 16 1 0 -7.002735 1.997773 -1.166932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.540000 2.517335 2.232511 2.776858 3.535531 7 C 2.501328 3.756783 2.559366 4.219736 4.630543 8 H 2.166514 2.814576 2.955096 2.805269 3.853685 9 H 2.166526 2.814562 2.955119 2.805227 3.853682 10 H 3.483044 4.646553 3.666671 4.925854 5.601122 11 H 2.759510 4.025925 2.546086 4.618107 4.771779 12 C 2.963089 4.201402 2.665990 4.828105 4.891135 13 C 4.270300 5.516542 3.848971 6.151383 6.158916 14 H 2.566068 3.633661 2.252948 4.324213 4.197742 15 H 4.950411 6.117784 4.436618 6.799753 6.646310 16 H 4.941375 6.234345 4.564300 6.814531 6.944129 6 7 8 9 10 6 C 0.000000 7 C 1.500250 0.000000 8 H 1.117146 2.164479 0.000000 9 H 1.117140 2.164517 1.809785 0.000000 10 H 2.164537 1.117038 2.518115 2.518095 0.000000 11 H 2.164276 1.117174 2.517671 3.100735 1.809772 12 C 2.501257 1.540000 3.483004 2.759801 2.166497 13 C 3.740202 2.517311 4.633157 3.933921 2.721821 14 H 2.580818 2.232508 3.681719 2.672373 3.031852 15 H 4.617065 3.535505 5.590006 4.694446 3.786475 16 H 4.191815 2.776850 4.901933 4.465110 2.626106 11 12 13 14 15 11 H 0.000000 12 C 2.166637 0.000000 13 C 2.921341 1.325916 0.000000 14 H 2.861022 1.098263 2.130353 0.000000 15 H 3.932378 2.130336 1.098267 2.513117 0.000000 16 H 3.004933 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486065 -0.327902 0.271438 2 6 0 -2.751261 -0.553630 -0.054721 3 1 0 -0.921048 -0.984143 0.946933 4 1 0 -3.316272 0.102601 -0.730231 5 1 0 -3.319085 -1.411950 0.328743 6 6 0 -0.689856 0.875649 -0.266256 7 6 0 0.709912 0.869732 0.273528 8 1 0 -1.224979 1.809552 0.032883 9 1 0 -0.683630 0.819359 -1.381960 10 1 0 1.287821 1.742560 -0.116303 11 1 0 0.703272 0.925957 1.389266 12 6 0 1.447109 -0.417957 -0.138778 13 6 0 2.765254 -0.542875 -0.068470 14 1 0 0.792610 -1.224407 -0.495781 15 1 0 3.290995 -1.461198 -0.362528 16 1 0 3.419753 0.263572 0.288537 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6538236 1.6550027 1.4862945 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 214.9536985071 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= 8.87D-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=4722614. 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) = -231.677360647 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0036 ********************************************************************** 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 -- -11.17940 -11.17824 -11.17474 -11.17449 -11.16498 Alpha occ. eigenvalues -- -11.16414 -1.09969 -1.04234 -0.97717 -0.84635 Alpha occ. eigenvalues -- -0.77187 -0.73805 -0.64366 -0.61811 -0.60905 Alpha occ. eigenvalues -- -0.59682 -0.54400 -0.52289 -0.50327 -0.47145 Alpha occ. eigenvalues -- -0.45450 -0.35991 -0.35744 Alpha virt. eigenvalues -- 0.17191 0.18285 0.28473 0.29073 0.30084 Alpha virt. eigenvalues -- 0.30469 0.31209 0.34322 0.35879 0.36339 Alpha virt. eigenvalues -- 0.38674 0.39314 0.47559 0.48741 0.52573 Alpha virt. eigenvalues -- 0.56708 0.58262 0.84995 0.92150 0.92523 Alpha virt. eigenvalues -- 0.98221 0.99771 1.01021 1.03119 1.03699 Alpha virt. eigenvalues -- 1.08101 1.10463 1.11543 1.11647 1.17180 Alpha virt. eigenvalues -- 1.17507 1.19016 1.29820 1.30101 1.32954 Alpha virt. eigenvalues -- 1.33461 1.36588 1.38359 1.39608 1.41152 Alpha virt. eigenvalues -- 1.41959 1.54158 1.55260 1.62741 1.64323 Alpha virt. eigenvalues -- 1.70250 1.73561 2.00563 2.05584 2.23304 Alpha virt. eigenvalues -- 2.58732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302401 0.552169 0.396577 -0.053527 -0.047045 0.255926 2 C 0.552169 5.191086 -0.033466 0.398558 0.391742 -0.081781 3 H 0.396577 -0.033466 0.448526 0.001847 -0.001857 -0.040538 4 H -0.053527 0.398558 0.001847 0.473363 -0.023105 -0.001557 5 H -0.047045 0.391742 -0.001857 -0.023105 0.471986 0.002369 6 C 0.255926 -0.081781 -0.040538 -0.001557 0.002369 5.469194 7 C -0.087304 0.002817 -0.004045 0.000038 -0.000071 0.237380 8 H -0.045858 -0.001785 0.001617 0.000765 -0.000020 0.390136 9 H -0.048226 -0.001607 0.001917 0.000831 -0.000029 0.385158 10 H 0.003792 -0.000048 0.000071 0.000000 0.000000 -0.038979 11 H -0.001781 0.000047 0.001405 0.000003 -0.000001 -0.046201 12 C -0.005357 0.000009 -0.000160 -0.000005 0.000002 -0.089079 13 C 0.000088 0.000002 0.000057 0.000000 0.000000 0.002671 14 H 0.001023 0.000210 -0.000211 -0.000001 0.000008 -0.004591 15 H 0.000002 0.000000 0.000003 0.000000 0.000000 -0.000071 16 H -0.000004 0.000000 -0.000001 0.000000 0.000000 0.000037 7 8 9 10 11 12 1 C -0.087304 -0.045858 -0.048226 0.003792 -0.001781 -0.005357 2 C 0.002817 -0.001785 -0.001607 -0.000048 0.000047 0.000009 3 H -0.004045 0.001617 0.001917 0.000071 0.001405 -0.000160 4 H 0.000038 0.000765 0.000831 0.000000 0.000003 -0.000005 5 H -0.000071 -0.000020 -0.000029 0.000000 -0.000001 0.000002 6 C 0.237380 0.390136 0.385158 -0.038979 -0.046201 -0.089079 7 C 5.466170 -0.039838 -0.043761 0.392646 0.384699 0.257224 8 H -0.039838 0.491961 -0.019942 -0.001887 -0.001697 0.003872 9 H -0.043761 -0.019942 0.501480 -0.001609 0.003113 -0.001272 10 H 0.392646 -0.001887 -0.001609 0.490266 -0.019901 -0.046380 11 H 0.384699 -0.001697 0.003113 -0.019901 0.507702 -0.048650 12 C 0.257224 0.003872 -0.001272 -0.046380 -0.048650 5.302582 13 C -0.080730 -0.000044 0.000074 -0.000706 -0.002009 0.552496 14 H -0.039464 0.000079 0.000825 0.001679 0.001669 0.394964 15 H 0.002411 0.000000 -0.000002 0.000016 -0.000054 -0.047450 16 H -0.001690 0.000000 0.000004 0.001215 0.000483 -0.053529 13 14 15 16 1 C 0.000088 0.001023 0.000002 -0.000004 2 C 0.000002 0.000210 0.000000 0.000000 3 H 0.000057 -0.000211 0.000003 -0.000001 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000000 0.000008 0.000000 0.000000 6 C 0.002671 -0.004591 -0.000071 0.000037 7 C -0.080730 -0.039464 0.002411 -0.001690 8 H -0.000044 0.000079 0.000000 0.000000 9 H 0.000074 0.000825 -0.000002 0.000004 10 H -0.000706 0.001679 0.000016 0.001215 11 H -0.002009 0.001669 -0.000054 0.000483 12 C 0.552496 0.394964 -0.047450 -0.053529 13 C 5.188390 -0.032930 0.391844 0.398588 14 H -0.032930 0.443320 -0.001774 0.001821 15 H 0.391844 -0.001774 0.472741 -0.023186 16 H 0.398588 0.001821 -0.023186 0.474471 Mulliken charges: 1 1 C -0.222875 2 C -0.417953 3 H 0.228259 4 H 0.202790 5 H 0.206022 6 C -0.440073 7 C -0.446481 8 H 0.222640 9 H 0.223048 10 H 0.219826 11 H 0.221172 12 C -0.219268 13 C -0.417791 14 H 0.233373 15 H 0.205521 16 H 0.201790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005384 2 C -0.009141 6 C 0.005615 7 C -0.005483 12 C 0.014105 13 C -0.010479 Electronic spatial extent (au): = 835.0684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= 0.2824 Z= 0.0036 Tot= 0.2836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1888 YY= -38.0744 ZZ= -41.0721 XY= 0.4319 XZ= 1.1595 YZ= -0.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9229 YY= 1.0374 ZZ= -1.9603 XY= 0.4319 XZ= 1.1595 YZ= -0.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6039 YYY= 0.0780 ZZZ= 0.3208 XYY= 0.6978 XXY= -1.8505 XXZ= -2.4776 XZZ= -1.7156 YZZ= 1.1034 YYZ= 0.1593 XYZ= 4.2561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.5361 YYYY= -174.4191 ZZZZ= -73.7779 XXXY= 6.8355 XXXZ= 16.3511 YYYX= -1.1804 YYYZ= -0.2927 ZZZX= 4.7188 ZZZY= -0.8506 XXYY= -169.4051 XXZZ= -178.6870 YYZZ= -43.1567 XXYZ= -1.1341 YYXZ= -6.4165 ZZXY= 0.7719 N-N= 2.149536985071D+02 E-N=-9.677319040459D+02 KE= 2.308549345402D+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 0.005052261 -0.002554385 0.001815189 2 6 0.006159640 0.008155632 -0.000222053 3 1 0.014878586 -0.010638758 0.001703777 4 1 -0.011482568 0.012069412 -0.000314736 5 1 -0.011281530 -0.013108681 0.000298578 6 6 0.033466941 -0.012148473 0.004119963 7 6 -0.036213876 0.001148345 0.001039468 8 1 -0.005753286 0.008758207 -0.018161456 9 1 -0.007136481 0.008584108 0.017727621 10 1 0.010982325 0.018184693 0.003126861 11 1 0.006389518 -0.012878684 -0.014258659 12 6 -0.005250634 -0.002316026 0.000024032 13 6 -0.003415627 0.004840841 -0.007970234 14 1 -0.017601872 -0.005106064 0.003392359 15 1 0.006566067 -0.008368860 0.013615993 16 1 0.014640535 0.005378694 -0.005936704 ------------------------------------------------------------------- Cartesian Forces: Max 0.036213876 RMS 0.011599385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023576990 RMS 0.008910131 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04411 Eigenvalues --- 0.04411 0.05513 0.05514 0.09070 0.09072 Eigenvalues --- 0.12594 0.12594 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21954 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31855 0.31856 0.31866 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.78974781D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10189881 RMS(Int)= 0.00237990 Iteration 2 RMS(Cart)= 0.00378250 RMS(Int)= 0.00034915 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00034912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01660 0.00000 -0.02667 -0.02667 2.47895 R2 2.07542 -0.01700 0.00000 -0.04765 -0.04765 2.02777 R3 2.91018 -0.00331 0.00000 -0.01094 -0.01094 2.89924 R4 2.07542 -0.01636 0.00000 -0.04588 -0.04588 2.02955 R5 2.07542 -0.01713 0.00000 -0.04802 -0.04802 2.02740 R6 2.83506 0.02358 0.00000 0.06906 0.06906 2.90412 R7 2.11110 -0.02080 0.00000 -0.06181 -0.06181 2.04929 R8 2.11109 -0.02069 0.00000 -0.06150 -0.06150 2.04958 R9 2.11090 -0.02124 0.00000 -0.06310 -0.06310 2.04780 R10 2.11115 -0.01998 0.00000 -0.05940 -0.05940 2.05175 R11 2.91018 -0.00424 0.00000 -0.01398 -0.01398 2.89620 R12 2.50562 -0.01653 0.00000 -0.02654 -0.02654 2.47907 R13 2.07542 -0.01737 0.00000 -0.04871 -0.04871 2.02671 R14 2.07542 -0.01710 0.00000 -0.04796 -0.04796 2.02747 R15 2.07542 -0.01641 0.00000 -0.04600 -0.04600 2.02942 A1 2.14180 -0.01012 0.00000 -0.05250 -0.05255 2.08925 A2 2.14183 0.00619 0.00000 0.02602 0.02597 2.16780 A3 1.99956 0.00393 0.00000 0.02648 0.02642 2.02597 A4 2.14180 -0.00268 0.00000 -0.01505 -0.01505 2.12675 A5 2.14183 -0.00116 0.00000 -0.00651 -0.00651 2.13533 A6 1.99956 0.00384 0.00000 0.02156 0.02156 2.02111 A7 1.93230 0.01209 0.00000 0.05832 0.05812 1.99042 A8 1.88829 -0.00447 0.00000 -0.01787 -0.01755 1.87074 A9 1.88831 -0.00013 0.00000 0.02229 0.02235 1.91066 A10 1.93251 -0.00277 0.00000 -0.01644 -0.01665 1.91586 A11 1.93257 -0.00552 0.00000 -0.02654 -0.02781 1.90477 A12 1.88832 0.00063 0.00000 -0.02046 -0.02099 1.86733 A13 1.93271 -0.00249 0.00000 -0.01488 -0.01508 1.91763 A14 1.93220 -0.00526 0.00000 -0.02525 -0.02645 1.90575 A15 1.93222 0.01136 0.00000 0.05520 0.05499 1.98721 A16 1.88840 0.00044 0.00000 -0.02124 -0.02171 1.86668 A17 1.88837 -0.00427 0.00000 -0.01721 -0.01693 1.87145 A18 1.88842 0.00006 0.00000 0.02272 0.02276 1.91119 A19 2.14180 0.00593 0.00000 0.02493 0.02492 2.16672 A20 1.99956 0.00401 0.00000 0.02676 0.02675 2.02630 A21 2.14183 -0.00994 0.00000 -0.05169 -0.05170 2.09014 A22 2.14180 -0.00127 0.00000 -0.00715 -0.00715 2.13465 A23 2.14183 -0.00253 0.00000 -0.01421 -0.01421 2.12762 A24 1.99956 0.00380 0.00000 0.02136 0.02136 2.02092 D1 -3.14157 -0.00009 0.00000 -0.00511 -0.00485 3.13676 D2 0.00003 -0.00007 0.00000 -0.00475 -0.00449 -0.00446 D3 0.00000 0.00058 0.00000 0.01530 0.01505 0.01504 D4 -3.14159 0.00060 0.00000 0.01566 0.01541 -3.12618 D5 -3.14159 0.00057 0.00000 0.01991 0.01921 -3.12238 D6 1.02103 -0.00058 0.00000 0.01573 0.01547 1.03650 D7 -1.02094 0.00114 0.00000 0.03753 0.03795 -0.98298 D8 -0.00002 0.00119 0.00000 0.03879 0.03845 0.03843 D9 -2.12059 0.00004 0.00000 0.03462 0.03471 -2.08588 D10 2.12063 0.00176 0.00000 0.05641 0.05720 2.17783 D11 3.14154 0.00419 0.00000 0.08532 0.08495 -3.05670 D12 -1.04715 -0.00034 0.00000 0.03239 0.03261 -1.01454 D13 1.04706 0.00374 0.00000 0.08047 0.08021 1.12726 D14 -1.04735 0.00469 0.00000 0.09035 0.08986 -0.95749 D15 1.04715 0.00016 0.00000 0.03742 0.03752 1.08467 D16 3.14136 0.00423 0.00000 0.08550 0.08511 -3.05672 D17 1.04717 0.00005 0.00000 0.03653 0.03669 1.08386 D18 -3.14152 -0.00448 0.00000 -0.01640 -0.01564 3.12603 D19 -1.04731 -0.00041 0.00000 0.03168 0.03195 -1.01536 D20 2.85946 0.00007 0.00000 -0.00836 -0.00893 2.85053 D21 -0.28211 0.00034 0.00000 -0.00016 -0.00058 -0.28269 D22 0.73865 -0.00110 0.00000 -0.01296 -0.01312 0.72553 D23 -2.40292 -0.00084 0.00000 -0.00476 -0.00476 -2.40768 D24 -1.30350 0.00063 0.00000 0.00917 0.00967 -1.29383 D25 1.83811 0.00090 0.00000 0.01737 0.01803 1.85614 D26 -3.14157 -0.00004 0.00000 0.00058 0.00047 -3.14110 D27 0.00003 -0.00012 0.00000 -0.00097 -0.00108 -0.00105 D28 0.00000 -0.00033 0.00000 -0.00828 -0.00817 -0.00817 D29 -3.14159 -0.00041 0.00000 -0.00983 -0.00972 3.13188 Item Value Threshold Converged? Maximum Force 0.023577 0.000450 NO RMS Force 0.008910 0.000300 NO Maximum Displacement 0.328444 0.001800 NO RMS Displacement 0.099940 0.001200 NO Predicted change in Energy=-9.826228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130324 2.483040 0.017782 2 6 0 -0.818975 2.449283 0.025280 3 1 0 -2.638307 3.426308 0.078056 4 1 0 -0.275473 1.524562 -0.029051 5 1 0 -0.222231 3.338782 0.086094 6 6 0 -3.024779 1.238286 -0.048166 7 6 0 -4.529639 1.549128 -0.070704 8 1 0 -2.789149 0.628209 0.816871 9 1 0 -2.768969 0.655349 -0.926282 10 1 0 -5.096940 0.626695 -0.030926 11 1 0 -4.789653 2.119196 0.816002 12 6 0 -4.986903 2.309653 -1.320256 13 6 0 -6.236679 2.406287 -1.707198 14 1 0 -4.213097 2.775454 -1.898600 15 1 0 -6.523936 2.946556 -2.588494 16 1 0 -7.037625 1.946210 -1.159363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311805 0.000000 3 H 1.073049 2.065753 0.000000 4 H 2.088384 1.073990 3.034979 0.000000 5 H 2.092315 1.072851 2.417675 1.818649 0.000000 6 C 1.534213 2.517435 2.225473 2.764236 3.504908 7 C 2.576186 3.819492 2.668908 4.254441 4.667034 8 H 2.124381 2.797233 2.897923 2.799572 3.803986 9 H 2.153968 2.815341 2.950251 2.788921 3.835569 10 H 3.499885 4.650373 3.727544 4.904357 5.579596 11 H 2.800280 4.062078 2.623241 4.630931 4.783461 12 C 3.159185 4.381962 2.952642 4.947843 5.073364 13 C 4.454615 5.688132 4.144376 6.255365 6.345000 14 H 2.845341 3.915069 2.609740 4.534846 4.492589 15 H 5.129459 6.294893 4.736957 6.900443 6.857022 16 H 5.074983 6.350438 4.803737 6.868922 7.066825 6 7 8 9 10 6 C 0.000000 7 C 1.536794 0.000000 8 H 1.084438 2.159905 0.000000 9 H 1.084594 2.151933 1.743482 0.000000 10 H 2.160600 1.083649 2.458590 2.494380 0.000000 11 H 2.153501 1.085741 2.495007 3.043282 1.743351 12 C 2.572153 1.532601 3.496382 2.794847 2.122928 13 C 3.799068 2.515316 4.627953 3.962402 2.697376 14 H 2.683112 2.223798 3.743271 2.743311 2.981032 15 H 4.649253 3.502755 5.560565 4.702378 3.736205 16 H 4.223606 2.762760 4.867461 4.465655 2.603986 11 12 13 14 15 11 H 0.000000 12 C 2.153782 0.000000 13 C 2.922814 1.311870 0.000000 14 H 2.851693 1.072487 2.065867 0.000000 15 H 3.909329 2.092019 1.072889 2.417687 0.000000 16 H 2.997560 2.088884 1.073922 3.035140 1.818512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586351 -0.315478 0.276322 2 6 0 -2.836316 -0.510900 -0.070419 3 1 0 -1.127029 -0.963756 0.997566 4 1 0 -3.331373 0.119376 -0.785350 5 1 0 -3.428086 -1.306332 0.339590 6 6 0 -0.707620 0.818492 -0.267509 7 6 0 0.729482 0.813083 0.276958 8 1 0 -1.194110 1.752717 -0.009525 9 1 0 -0.677746 0.765194 -1.350380 10 1 0 1.262512 1.685791 -0.081588 11 1 0 0.701044 0.882348 1.360114 12 6 0 1.544165 -0.417672 -0.135839 13 6 0 2.851784 -0.493588 -0.062546 14 1 0 0.982829 -1.250811 -0.511352 15 1 0 3.392809 -1.370895 -0.360396 16 1 0 3.448288 0.322746 0.299517 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5633961 1.5447466 1.4152165 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 214.0595375321 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001211 0.002918 -0.000235 Ang= 0.36 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=4722529. 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) = -231.685386517 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.010612616 -0.004116023 -0.001126484 2 6 0.005404748 -0.000720641 -0.000588198 3 1 -0.001113350 0.002270812 0.000262900 4 1 0.000530109 -0.001120490 -0.000242257 5 1 -0.000795780 0.000898989 0.000173833 6 6 0.008213760 0.002708483 -0.001279088 7 6 -0.006668640 0.004487906 -0.003993433 8 1 -0.003224037 -0.001894064 0.000501835 9 1 0.000479917 0.000055067 -0.000809347 10 1 0.001780344 -0.002024211 0.002606307 11 1 0.000499597 0.001256502 0.000066204 12 6 0.008674511 -0.003521878 0.006624729 13 6 -0.005239839 -0.000105583 -0.001420067 14 1 0.001901955 0.001949327 -0.001095768 15 1 0.000980616 0.000534980 -0.000379035 16 1 -0.000811295 -0.000659177 0.000697869 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612616 RMS 0.003326252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006166998 RMS 0.002127682 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-03 DEPred=-9.83D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4388D-01 Trust test= 8.17D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00788 0.01416 0.01421 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.04042 Eigenvalues --- 0.04089 0.05490 0.05628 0.09327 0.09532 Eigenvalues --- 0.12959 0.13126 0.15753 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.21807 0.21980 Eigenvalues --- 0.22000 0.23431 0.27108 0.28519 0.31852 Eigenvalues --- 0.31855 0.31862 0.32165 0.32625 0.33756 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36626 Eigenvalues --- 0.60481 0.62547 RFO step: Lambda=-1.41605793D-03 EMin= 2.36353163D-03 Quartic linear search produced a step of -0.08551. Iteration 1 RMS(Cart)= 0.07587197 RMS(Int)= 0.00201849 Iteration 2 RMS(Cart)= 0.00295229 RMS(Int)= 0.00009157 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00009154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47895 0.00516 0.00228 0.00401 0.00629 2.48524 R2 2.02777 0.00254 0.00407 0.00005 0.00413 2.03190 R3 2.89924 -0.00617 0.00094 -0.02117 -0.02024 2.87900 R4 2.02955 0.00125 0.00392 -0.00316 0.00076 2.03031 R5 2.02740 0.00031 0.00411 -0.00596 -0.00186 2.02554 R6 2.90412 -0.00075 -0.00591 0.00768 0.00178 2.90590 R7 2.04929 0.00077 0.00529 -0.00658 -0.00130 2.04799 R8 2.04958 0.00074 0.00526 -0.00662 -0.00136 2.04823 R9 2.04780 0.00089 0.00540 -0.00642 -0.00103 2.04677 R10 2.05175 0.00059 0.00508 -0.00673 -0.00165 2.05010 R11 2.89620 -0.00615 0.00120 -0.02154 -0.02035 2.87585 R12 2.47907 0.00514 0.00227 0.00400 0.00627 2.48534 R13 2.02671 0.00281 0.00417 0.00063 0.00480 2.03150 R14 2.02747 0.00032 0.00410 -0.00594 -0.00184 2.02563 R15 2.02942 0.00124 0.00393 -0.00318 0.00075 2.03017 A1 2.08925 -0.00007 0.00449 -0.00797 -0.00348 2.08577 A2 2.16780 -0.00004 -0.00222 0.00358 0.00135 2.16916 A3 2.02597 0.00012 -0.00226 0.00450 0.00223 2.02821 A4 2.12675 0.00063 0.00129 0.00138 0.00267 2.12941 A5 2.13533 -0.00150 0.00056 -0.00939 -0.00884 2.12649 A6 2.02111 0.00087 -0.00184 0.00801 0.00617 2.02728 A7 1.99042 -0.00614 -0.00497 -0.01901 -0.02397 1.96645 A8 1.87074 0.00462 0.00150 0.02795 0.02925 1.89999 A9 1.91066 0.00125 -0.00191 0.00534 0.00328 1.91394 A10 1.91586 -0.00108 0.00142 -0.01594 -0.01432 1.90154 A11 1.90477 0.00217 0.00238 0.00043 0.00290 1.90766 A12 1.86733 -0.00051 0.00179 0.00281 0.00449 1.87182 A13 1.91763 -0.00112 0.00129 -0.01435 -0.01284 1.90478 A14 1.90575 0.00200 0.00226 -0.00208 0.00021 1.90596 A15 1.98721 -0.00590 -0.00470 -0.01836 -0.02306 1.96415 A16 1.86668 -0.00049 0.00186 0.00240 0.00414 1.87083 A17 1.87145 0.00475 0.00145 0.03112 0.03243 1.90388 A18 1.91119 0.00106 -0.00195 0.00286 0.00071 1.91190 A19 2.16672 0.00009 -0.00213 0.00395 0.00179 2.16851 A20 2.02630 0.00002 -0.00229 0.00409 0.00178 2.02808 A21 2.09014 -0.00011 0.00442 -0.00795 -0.00355 2.08659 A22 2.13465 -0.00141 0.00061 -0.00902 -0.00841 2.12624 A23 2.12762 0.00054 0.00122 0.00100 0.00222 2.12984 A24 2.02092 0.00087 -0.00183 0.00801 0.00619 2.02711 D1 3.13676 0.00024 0.00041 0.00840 0.00879 -3.13764 D2 -0.00446 0.00019 0.00038 0.00716 0.00751 0.00305 D3 0.01504 0.00006 -0.00129 0.00185 0.00060 0.01564 D4 -3.12618 0.00001 -0.00132 0.00061 -0.00068 -3.12686 D5 -3.12238 -0.00008 -0.00164 0.08831 0.08661 -3.03577 D6 1.03650 0.00190 -0.00132 0.10068 0.09959 1.13608 D7 -0.98298 -0.00064 -0.00325 0.07950 0.07615 -0.90684 D8 0.03843 -0.00026 -0.00329 0.08211 0.07873 0.11716 D9 -2.08588 0.00173 -0.00297 0.09448 0.09170 -1.99418 D10 2.17783 -0.00081 -0.00489 0.07330 0.06826 2.24609 D11 -3.05670 -0.00004 -0.00726 0.03195 0.02472 -3.03198 D12 -1.01454 -0.00011 -0.00279 0.02540 0.02251 -0.99203 D13 1.12726 -0.00135 -0.00686 0.01474 0.00783 1.13509 D14 -0.95749 0.00096 -0.00768 0.04348 0.03597 -0.92153 D15 1.08467 0.00090 -0.00321 0.03692 0.03375 1.11842 D16 -3.05672 -0.00034 -0.00728 0.02626 0.01907 -3.03764 D17 1.08386 0.00099 -0.00314 0.03799 0.03487 1.11873 D18 3.12603 0.00092 0.00134 0.03144 0.03266 -3.12450 D19 -1.01536 -0.00032 -0.00273 0.02078 0.01798 -0.99738 D20 2.85053 -0.00061 0.00076 -0.08205 -0.08135 2.76918 D21 -0.28269 -0.00085 0.00005 -0.09439 -0.09444 -0.37713 D22 0.72553 0.00120 0.00112 -0.07432 -0.07299 0.65254 D23 -2.40768 0.00096 0.00041 -0.08666 -0.08608 -2.49376 D24 -1.29383 -0.00135 -0.00083 -0.09550 -0.09642 -1.39025 D25 1.85614 -0.00159 -0.00154 -0.10784 -0.10951 1.74663 D26 -3.14110 -0.00024 -0.00004 -0.01037 -0.01039 3.13170 D27 -0.00105 -0.00020 0.00009 -0.00934 -0.00923 -0.01028 D28 -0.00817 0.00001 0.00070 0.00246 0.00314 -0.00503 D29 3.13188 0.00005 0.00083 0.00348 0.00429 3.13617 Item Value Threshold Converged? Maximum Force 0.006167 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.302970 0.001800 NO RMS Displacement 0.076234 0.001200 NO Predicted change in Energy=-8.718242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158656 2.467594 0.047428 2 6 0 -0.846804 2.449993 -0.043725 3 1 0 -2.667101 3.404300 0.189527 4 1 0 -0.298298 1.537716 -0.189375 5 1 0 -0.263319 3.346695 0.022391 6 6 0 -3.040322 1.226973 -0.020281 7 6 0 -4.540189 1.565841 -0.034258 8 1 0 -2.829177 0.599838 0.837993 9 1 0 -2.794494 0.652798 -0.906101 10 1 0 -5.112116 0.648242 0.029215 11 1 0 -4.781070 2.155205 0.844129 12 6 0 -4.955012 2.325113 -1.286218 13 6 0 -6.187289 2.383713 -1.742041 14 1 0 -4.170828 2.841264 -1.809977 15 1 0 -6.437779 2.938321 -2.624461 16 1 0 -7.000222 1.879392 -1.253204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 H 1.075233 2.068476 0.000000 4 H 2.093247 1.074393 3.039561 0.000000 5 H 2.089438 1.071868 2.410275 1.821668 0.000000 6 C 1.523502 2.511543 2.219024 2.764752 3.493822 7 C 2.547847 3.797750 2.634097 4.244819 4.633170 8 H 2.136142 2.851368 2.883016 2.887984 3.846304 9 H 2.146390 2.786952 2.964354 2.743678 3.811303 10 H 3.468904 4.630822 3.687771 4.900183 5.549102 11 H 2.758509 4.043962 2.541182 4.641623 4.743941 12 C 3.101373 4.293805 2.928652 4.848510 4.976753 13 C 4.408981 5.604414 4.142979 6.148715 6.255716 14 H 2.763768 3.784425 2.564414 4.395688 4.345303 15 H 5.066702 6.177190 4.727968 6.751634 6.730272 16 H 5.047611 6.297061 4.814847 6.794428 7.011846 6 7 8 9 10 6 C 0.000000 7 C 1.537734 0.000000 8 H 1.083750 2.149778 0.000000 9 H 1.083875 2.154346 1.745242 0.000000 10 H 2.151676 1.083106 2.422452 2.499242 0.000000 11 H 2.153838 1.084867 2.495814 3.044177 1.744881 12 C 2.544513 1.521833 3.465259 2.758435 2.137040 13 C 3.769072 2.509656 4.595182 3.899477 2.702814 14 H 2.662139 2.217275 3.719645 2.738735 3.012971 15 H 4.610117 3.491949 5.520788 4.631404 3.747512 16 H 4.198399 2.763315 4.838179 4.394674 2.593313 11 12 13 14 15 11 H 0.000000 12 C 2.144179 0.000000 13 C 2.952616 1.315186 0.000000 14 H 2.808443 1.075026 2.068837 0.000000 15 H 3.922891 2.089382 1.071915 2.410783 0.000000 16 H 3.065863 2.093476 1.074319 3.039846 1.821544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568466 -0.268866 0.307005 2 6 0 -2.789368 -0.544402 -0.096795 3 1 0 -1.135409 -0.837422 1.110330 4 1 0 -3.259675 -0.004507 -0.897824 5 1 0 -3.372300 -1.322261 0.354899 6 6 0 -0.698404 0.834567 -0.281626 7 6 0 0.731068 0.828034 0.285112 8 1 0 -1.156917 1.793253 -0.069019 9 1 0 -0.656859 0.730219 -1.359667 10 1 0 1.263524 1.695782 -0.084510 11 1 0 0.686964 0.915120 1.365578 12 6 0 1.502851 -0.427796 -0.093327 13 6 0 2.814980 -0.517370 -0.096428 14 1 0 0.912345 -1.283236 -0.367564 15 1 0 3.318920 -1.425495 -0.361676 16 1 0 3.443443 0.313550 0.165807 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1440397 1.5882850 1.4489306 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 214.9793359281 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013754 0.000006 0.001390 Ang= 1.58 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=4722557. 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) = -231.686511446 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.001184451 -0.002272889 -0.000252960 2 6 0.000606061 0.000234616 -0.000766013 3 1 -0.000321823 0.000596039 0.001027439 4 1 0.000201623 -0.000606222 -0.000145678 5 1 0.000494179 0.001021238 0.000192418 6 6 0.002468641 0.002005941 0.000155903 7 6 -0.001903056 0.000854164 -0.003693800 8 1 -0.000040223 -0.000794224 0.001171316 9 1 0.000219822 -0.000597121 -0.000722627 10 1 -0.001191085 -0.000502685 0.000665428 11 1 0.000648632 0.001132699 0.001068524 12 6 0.000385652 -0.001604289 0.002410630 13 6 -0.000490744 -0.000431059 -0.000613321 14 1 0.000577452 0.000788687 0.000154299 15 1 -0.000110070 0.000652387 -0.000938382 16 1 -0.000360611 -0.000477282 0.000286824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693800 RMS 0.001108799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480575 RMS 0.000686215 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-03 DEPred=-8.72D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 8.4853D-01 9.6589D-01 Trust test= 1.29D+00 RLast= 3.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00239 0.00769 0.01412 0.01430 Eigenvalues --- 0.03060 0.03069 0.03069 0.03071 0.04183 Eigenvalues --- 0.04188 0.05556 0.05697 0.09276 0.09417 Eigenvalues --- 0.12813 0.14149 0.15847 0.16000 0.16000 Eigenvalues --- 0.16000 0.16075 0.16145 0.21132 0.21966 Eigenvalues --- 0.22000 0.25492 0.27510 0.28655 0.31853 Eigenvalues --- 0.31858 0.31865 0.32256 0.33463 0.33869 Eigenvalues --- 0.33875 0.33875 0.33875 0.34617 0.38617 Eigenvalues --- 0.60481 0.61942 RFO step: Lambda=-1.45153921D-03 EMin= 1.11890577D-03 Quartic linear search produced a step of 0.69748. Iteration 1 RMS(Cart)= 0.15743873 RMS(Int)= 0.02135043 Iteration 2 RMS(Cart)= 0.03864822 RMS(Int)= 0.00058490 Iteration 3 RMS(Cart)= 0.00084847 RMS(Int)= 0.00012828 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48524 0.00134 0.00439 0.00292 0.00731 2.49255 R2 2.03190 0.00081 0.00288 0.00195 0.00483 2.03673 R3 2.87900 -0.00095 -0.01412 -0.00807 -0.02219 2.85682 R4 2.03031 0.00064 0.00053 0.00083 0.00137 2.03167 R5 2.02554 0.00114 -0.00130 0.00242 0.00112 2.02666 R6 2.90590 0.00248 0.00124 0.01387 0.01511 2.92101 R7 2.04799 0.00138 -0.00091 0.00330 0.00239 2.05038 R8 2.04823 0.00096 -0.00095 0.00144 0.00050 2.04872 R9 2.04677 0.00109 -0.00072 0.00203 0.00131 2.04808 R10 2.05010 0.00134 -0.00115 0.00316 0.00200 2.05211 R11 2.87585 -0.00160 -0.01419 -0.01141 -0.02560 2.85024 R12 2.48534 0.00133 0.00437 0.00290 0.00727 2.49261 R13 2.03150 0.00072 0.00335 0.00167 0.00501 2.03651 R14 2.02563 0.00114 -0.00128 0.00243 0.00114 2.02677 R15 2.03017 0.00063 0.00052 0.00079 0.00131 2.03148 A1 2.08577 -0.00050 -0.00243 -0.00585 -0.00829 2.07748 A2 2.16916 0.00102 0.00094 0.00776 0.00870 2.17785 A3 2.02821 -0.00053 0.00156 -0.00198 -0.00043 2.02778 A4 2.12941 -0.00008 0.00186 -0.00097 0.00089 2.13030 A5 2.12649 -0.00012 -0.00616 -0.00254 -0.00871 2.11778 A6 2.02728 0.00020 0.00430 0.00352 0.00782 2.03510 A7 1.96645 -0.00008 -0.01672 -0.00152 -0.01823 1.94822 A8 1.89999 -0.00006 0.02040 0.00417 0.02436 1.92435 A9 1.91394 0.00030 0.00229 0.00335 0.00535 1.91929 A10 1.90154 0.00024 -0.00999 0.00089 -0.00884 1.89270 A11 1.90766 -0.00041 0.00202 -0.00685 -0.00486 1.90280 A12 1.87182 0.00002 0.00313 0.00007 0.00292 1.87475 A13 1.90478 0.00047 -0.00896 0.00399 -0.00468 1.90010 A14 1.90596 -0.00037 0.00015 -0.00773 -0.00772 1.89825 A15 1.96415 -0.00038 -0.01608 -0.00358 -0.01970 1.94446 A16 1.87083 -0.00004 0.00289 -0.00005 0.00258 1.87341 A17 1.90388 -0.00002 0.02262 0.00515 0.02765 1.93153 A18 1.91190 0.00037 0.00049 0.00242 0.00251 1.91441 A19 2.16851 0.00106 0.00125 0.00801 0.00924 2.17775 A20 2.02808 -0.00077 0.00124 -0.00407 -0.00285 2.02523 A21 2.08659 -0.00029 -0.00248 -0.00392 -0.00641 2.08017 A22 2.12624 -0.00013 -0.00586 -0.00265 -0.00852 2.11773 A23 2.12984 -0.00007 0.00155 -0.00090 0.00064 2.13048 A24 2.02711 0.00020 0.00432 0.00355 0.00786 2.03497 D1 -3.13764 0.00001 0.00613 -0.00108 0.00505 -3.13259 D2 0.00305 0.00005 0.00524 0.00048 0.00572 0.00877 D3 0.01564 0.00009 0.00042 0.00705 0.00747 0.02311 D4 -3.12686 0.00013 -0.00047 0.00862 0.00815 -3.11872 D5 -3.03577 0.00069 0.06041 0.18730 0.24758 -2.78819 D6 1.13608 0.00048 0.06946 0.18428 0.25401 1.39010 D7 -0.90684 0.00032 0.05311 0.17989 0.23286 -0.67398 D8 0.11716 0.00078 0.05491 0.19522 0.24999 0.36715 D9 -1.99418 0.00056 0.06396 0.19219 0.25643 -1.73775 D10 2.24609 0.00041 0.04761 0.18780 0.23527 2.48136 D11 -3.03198 0.00019 0.01724 0.03098 0.04825 -2.98372 D12 -0.99203 0.00019 0.01570 0.02881 0.04441 -0.94762 D13 1.13509 0.00014 0.00546 0.02404 0.02949 1.16459 D14 -0.92153 0.00023 0.02509 0.03588 0.06110 -0.86042 D15 1.11842 0.00023 0.02354 0.03372 0.05726 1.17568 D16 -3.03764 0.00019 0.01330 0.02894 0.04234 -2.99530 D17 1.11873 0.00016 0.02432 0.03262 0.05695 1.17568 D18 -3.12450 0.00016 0.02278 0.03045 0.05311 -3.07140 D19 -0.99738 0.00011 0.01254 0.02568 0.03819 -0.95919 D20 2.76918 -0.00027 -0.05674 -0.16843 -0.22532 2.54386 D21 -0.37713 -0.00020 -0.06587 -0.16277 -0.22881 -0.60593 D22 0.65254 -0.00059 -0.05091 -0.17471 -0.22534 0.42720 D23 -2.49376 -0.00052 -0.06004 -0.16905 -0.22883 -2.72259 D24 -1.39025 -0.00074 -0.06725 -0.17899 -0.24634 -1.63660 D25 1.74663 -0.00067 -0.07638 -0.17333 -0.24983 1.49680 D26 3.13170 0.00001 -0.00724 0.00142 -0.00582 3.12589 D27 -0.01028 -0.00011 -0.00644 -0.00387 -0.01030 -0.02058 D28 -0.00503 -0.00006 0.00219 -0.00441 -0.00224 -0.00727 D29 3.13617 -0.00018 0.00299 -0.00970 -0.00672 3.12945 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.775487 0.001800 NO RMS Displacement 0.189304 0.001200 NO Predicted change in Energy=-1.312523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172496 2.431104 0.142062 2 6 0 -0.899041 2.444624 -0.201293 3 1 0 -2.619519 3.332338 0.528817 4 1 0 -0.406212 1.576160 -0.599745 5 1 0 -0.302145 3.329323 -0.095470 6 6 0 -3.077007 1.223092 0.052659 7 6 0 -4.568646 1.628164 0.038215 8 1 0 -2.908416 0.564170 0.898032 9 1 0 -2.855003 0.660133 -0.846866 10 1 0 -5.175254 0.735280 0.135198 11 1 0 -4.769657 2.251623 0.904317 12 6 0 -4.923229 2.378448 -1.221256 13 6 0 -6.086115 2.303804 -1.839293 14 1 0 -4.155942 3.020985 -1.621011 15 1 0 -6.284192 2.873911 -2.725884 16 1 0 -6.879801 1.669840 -1.487438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319001 0.000000 3 H 1.077790 2.069092 0.000000 4 H 2.097848 1.075116 3.042456 0.000000 5 H 2.088404 1.072462 2.399992 1.827212 0.000000 6 C 1.511762 2.510014 2.210190 2.771901 3.486833 7 C 2.529236 3.766959 2.635147 4.211360 4.595089 8 H 2.144414 2.963480 2.807586 3.086824 3.927565 9 H 2.140124 2.725245 3.014736 2.626166 3.769118 10 H 3.448539 4.617476 3.664891 4.898059 5.525346 11 H 2.712653 4.030048 2.435577 4.664558 4.703155 12 C 3.070495 4.151963 3.046267 4.629620 4.850358 13 C 4.388438 5.441380 4.322397 5.858945 6.127554 14 H 2.718538 3.599333 2.660695 4.146201 4.156212 15 H 5.032618 5.963028 4.922709 6.383986 6.550677 16 H 5.039198 6.166357 4.997919 6.534840 6.925101 6 7 8 9 10 6 C 0.000000 7 C 1.545729 0.000000 8 H 1.085015 2.151217 0.000000 9 H 1.084137 2.158014 1.748351 0.000000 10 H 2.155786 1.083799 2.397864 2.520647 0.000000 11 H 2.155982 1.085928 2.512321 3.043909 1.747956 12 C 2.523141 1.508284 3.441287 2.714836 2.145573 13 C 3.715125 2.506838 4.540600 3.758544 2.681146 14 H 2.682852 2.205291 3.733342 2.804527 3.057403 15 H 4.553190 3.483565 5.464754 4.493424 3.740223 16 H 4.127073 2.769620 4.762865 4.198672 2.532159 11 12 13 14 15 11 H 0.000000 12 C 2.134883 0.000000 13 C 3.043547 1.319032 0.000000 14 H 2.710322 1.077677 2.070643 0.000000 15 H 3.982388 2.088447 1.072520 2.402462 0.000000 16 H 3.242171 2.097893 1.075011 3.043492 1.827097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585678 -0.133802 0.363773 2 6 0 -2.691519 -0.634379 -0.152271 3 1 0 -1.294875 -0.424981 1.359905 4 1 0 -3.022849 -0.383773 -1.143882 5 1 0 -3.306928 -1.315868 0.401823 6 6 0 -0.677219 0.852016 -0.335005 7 6 0 0.739255 0.858827 0.283731 8 1 0 -1.086761 1.854400 -0.266025 9 1 0 -0.601795 0.604052 -1.387706 10 1 0 1.301581 1.684242 -0.137101 11 1 0 0.653127 1.036955 1.351481 12 6 0 1.451705 -0.448521 0.042526 13 6 0 2.749502 -0.572221 -0.158136 14 1 0 0.834037 -1.331617 0.046497 15 1 0 3.201296 -1.532949 -0.310400 16 1 0 3.406889 0.278019 -0.182301 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2102236 1.6550081 1.5016385 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 215.7905279643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 0.046733 0.003149 0.002992 Ang= 5.38 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=4722699. 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) = -231.688349268 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.007328591 0.001123864 -0.000015915 2 6 -0.004286388 0.000508301 0.000061896 3 1 0.000216410 -0.001352543 0.001331493 4 1 -0.000070392 0.000301921 0.000005885 5 1 0.001024213 0.000145076 -0.000238890 6 6 -0.004158999 -0.000295863 -0.000535499 7 6 0.003093970 -0.002923441 -0.000410717 8 1 0.001640465 0.000947520 0.001513542 9 1 0.000688199 -0.000870838 0.000242845 10 1 -0.002418546 0.001159983 -0.001081421 11 1 0.000377283 0.000646473 0.000912149 12 6 -0.006250323 0.001230556 -0.003890052 13 6 0.004190659 -0.000668897 0.001271694 14 1 -0.000611381 -0.000213349 0.001578440 15 1 -0.000807589 -0.000062090 -0.000666502 16 1 0.000043829 0.000323326 -0.000078948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007328591 RMS 0.002095776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003907392 RMS 0.001320819 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= -1.84D-03 DEPred=-1.31D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-01 DXNew= 1.4270D+00 2.5443D+00 Trust test= 1.40D+00 RLast= 8.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00260 0.00907 0.01412 0.01426 Eigenvalues --- 0.03065 0.03069 0.03070 0.03124 0.04301 Eigenvalues --- 0.04462 0.05608 0.05766 0.09066 0.10196 Eigenvalues --- 0.12691 0.14040 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.16814 0.21870 0.22000 Eigenvalues --- 0.22407 0.25436 0.28518 0.31154 0.31853 Eigenvalues --- 0.31859 0.31872 0.32627 0.33338 0.33868 Eigenvalues --- 0.33875 0.33875 0.33875 0.34640 0.50385 Eigenvalues --- 0.60481 4.74295 RFO step: Lambda=-2.12954051D-03 EMin= 2.25502864D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15927035 RMS(Int)= 0.03600191 Iteration 2 RMS(Cart)= 0.06664321 RMS(Int)= 0.00187707 Iteration 3 RMS(Cart)= 0.00259912 RMS(Int)= 0.00008205 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00008201 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49255 -0.00316 0.00000 0.00873 0.00873 2.50128 R2 2.03673 -0.00074 0.00000 0.00696 0.00696 2.04369 R3 2.85682 0.00317 0.00000 -0.02557 -0.02557 2.83125 R4 2.03167 -0.00028 0.00000 0.00279 0.00279 2.03446 R5 2.02666 0.00067 0.00000 0.00397 0.00397 2.03063 R6 2.92101 0.00219 0.00000 0.02327 0.02327 2.94428 R7 2.05038 0.00086 0.00000 0.00638 0.00638 2.05676 R8 2.04872 0.00039 0.00000 0.00299 0.00299 2.05171 R9 2.04808 0.00030 0.00000 0.00410 0.00410 2.05219 R10 2.05211 0.00103 0.00000 0.00599 0.00599 2.05810 R11 2.85024 0.00260 0.00000 -0.03136 -0.03136 2.81888 R12 2.49261 -0.00324 0.00000 0.00862 0.00862 2.50123 R13 2.03651 -0.00115 0.00000 0.00671 0.00671 2.04322 R14 2.02677 0.00067 0.00000 0.00399 0.00399 2.03076 R15 2.03148 -0.00025 0.00000 0.00274 0.00274 2.03421 A1 2.07748 0.00033 0.00000 -0.00969 -0.00970 2.06778 A2 2.17785 0.00057 0.00000 0.01318 0.01318 2.19103 A3 2.02778 -0.00090 0.00000 -0.00356 -0.00356 2.02421 A4 2.13030 -0.00043 0.00000 0.00026 0.00026 2.13055 A5 2.11778 0.00105 0.00000 -0.00899 -0.00899 2.10879 A6 2.03510 -0.00062 0.00000 0.00874 0.00874 2.04384 A7 1.94822 0.00391 0.00000 -0.01777 -0.01776 1.93046 A8 1.92435 -0.00307 0.00000 0.02321 0.02313 1.94747 A9 1.91929 -0.00071 0.00000 0.00671 0.00649 1.92578 A10 1.89270 0.00074 0.00000 -0.00674 -0.00662 1.88608 A11 1.90280 -0.00144 0.00000 -0.00812 -0.00814 1.89466 A12 1.87475 0.00047 0.00000 0.00303 0.00284 1.87759 A13 1.90010 0.00112 0.00000 -0.00015 0.00002 1.90012 A14 1.89825 -0.00118 0.00000 -0.01150 -0.01161 1.88663 A15 1.94446 0.00296 0.00000 -0.02164 -0.02169 1.92277 A16 1.87341 0.00029 0.00000 0.00248 0.00233 1.87575 A17 1.93153 -0.00287 0.00000 0.02761 0.02759 1.95911 A18 1.91441 -0.00039 0.00000 0.00345 0.00309 1.91750 A19 2.17775 0.00050 0.00000 0.01387 0.01387 2.19162 A20 2.02523 -0.00113 0.00000 -0.00764 -0.00764 2.01760 A21 2.08017 0.00063 0.00000 -0.00622 -0.00622 2.07395 A22 2.11773 0.00099 0.00000 -0.00892 -0.00892 2.10880 A23 2.13048 -0.00036 0.00000 0.00010 0.00010 2.13058 A24 2.03497 -0.00063 0.00000 0.00879 0.00878 2.04375 D1 -3.13259 0.00004 0.00000 0.00599 0.00599 -3.12660 D2 0.00877 -0.00005 0.00000 0.00625 0.00625 0.01502 D3 0.02311 0.00013 0.00000 0.01199 0.01199 0.03510 D4 -3.11872 0.00004 0.00000 0.01226 0.01225 -3.10647 D5 -2.78819 0.00131 0.00000 0.29607 0.29603 -2.49216 D6 1.39010 -0.00013 0.00000 0.30062 0.30075 1.69085 D7 -0.67398 0.00160 0.00000 0.27859 0.27849 -0.39548 D8 0.36715 0.00139 0.00000 0.30198 0.30194 0.66909 D9 -1.73775 -0.00005 0.00000 0.30652 0.30666 -1.43109 D10 2.48136 0.00168 0.00000 0.28450 0.28440 2.76577 D11 -2.98372 0.00009 0.00000 0.05577 0.05580 -2.92792 D12 -0.94762 0.00039 0.00000 0.05228 0.05222 -0.89540 D13 1.16459 0.00100 0.00000 0.03529 0.03538 1.19996 D14 -0.86042 -0.00076 0.00000 0.06895 0.06899 -0.79144 D15 1.17568 -0.00046 0.00000 0.06546 0.06540 1.24108 D16 -2.99530 0.00015 0.00000 0.04847 0.04856 -2.94674 D17 1.17568 -0.00058 0.00000 0.06439 0.06437 1.24005 D18 -3.07140 -0.00028 0.00000 0.06091 0.06078 -3.01062 D19 -0.95919 0.00033 0.00000 0.04391 0.04394 -0.91525 D20 2.54386 -0.00030 0.00000 -0.24788 -0.24794 2.29591 D21 -0.60593 -0.00010 0.00000 -0.24658 -0.24664 -0.85257 D22 0.42720 -0.00176 0.00000 -0.25198 -0.25185 0.17535 D23 -2.72259 -0.00156 0.00000 -0.25068 -0.25054 -2.97313 D24 -1.63660 -0.00012 0.00000 -0.27398 -0.27406 -1.91066 D25 1.49680 0.00007 0.00000 -0.27268 -0.27276 1.22404 D26 3.12589 0.00022 0.00000 -0.00312 -0.00312 3.12277 D27 -0.02058 0.00025 0.00000 -0.00936 -0.00936 -0.02994 D28 -0.00727 0.00002 0.00000 -0.00446 -0.00446 -0.01173 D29 3.12945 0.00006 0.00000 -0.01070 -0.01070 3.11875 Item Value Threshold Converged? Maximum Force 0.003907 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.835655 0.001800 NO RMS Displacement 0.219610 0.001200 NO Predicted change in Energy=-2.080828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178813 2.367474 0.235024 2 6 0 -1.008394 2.465543 -0.375284 3 1 0 -2.492379 3.175526 0.881795 4 1 0 -0.645576 1.702025 -1.041955 5 1 0 -0.377189 3.321457 -0.221427 6 6 0 -3.120546 1.206852 0.131110 7 6 0 -4.598575 1.699531 0.116830 8 1 0 -3.002085 0.519149 0.966351 9 1 0 -2.933297 0.649496 -0.781622 10 1 0 -5.254667 0.846082 0.260011 11 1 0 -4.740786 2.367297 0.965360 12 6 0 -4.886193 2.426152 -1.153773 13 6 0 -5.933060 2.221898 -1.937515 14 1 0 -4.166070 3.183004 -1.432428 15 1 0 -6.074397 2.803235 -2.830213 16 1 0 -6.670650 1.468277 -1.721221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323621 0.000000 3 H 1.081473 2.070395 0.000000 4 H 2.103406 1.076591 3.046753 0.000000 5 H 2.089087 1.074561 2.390068 1.835173 0.000000 6 C 1.498233 2.510363 2.198590 2.783300 3.481644 7 C 2.513039 3.703829 2.683243 4.119344 4.534883 8 H 2.151493 3.092448 2.706158 3.314457 4.019183 9 H 2.134073 2.677385 3.056501 2.531652 3.739905 10 H 3.431637 4.588799 3.666491 4.865334 5.490815 11 H 2.664037 3.967080 2.390721 4.608974 4.621673 12 C 3.043371 3.955366 3.230394 4.303452 4.690625 13 C 4.339987 5.172259 4.549308 5.387930 5.917913 14 H 2.719315 3.406350 2.856033 3.839225 3.980115 15 H 4.976057 5.639601 5.171891 5.820879 6.287487 16 H 4.981169 5.904847 5.210406 6.067748 6.729882 6 7 8 9 10 6 C 0.000000 7 C 1.558046 0.000000 8 H 1.088392 2.159576 0.000000 9 H 1.085721 2.164011 1.754176 0.000000 10 H 2.168234 1.085970 2.383260 2.551941 0.000000 11 H 2.160505 1.089099 2.537466 3.044635 1.753763 12 C 2.501025 1.491688 3.417814 2.666234 2.152017 13 C 3.635900 2.504806 4.463453 3.578703 2.679964 14 H 2.728177 2.188139 3.768969 2.891702 3.083925 15 H 4.476953 3.475813 5.391665 4.324561 3.748585 16 H 4.012818 2.779461 4.645671 3.939677 2.513447 11 12 13 14 15 11 H 0.000000 12 C 2.124931 0.000000 13 C 3.141551 1.323594 0.000000 14 H 2.597126 1.081227 2.073907 0.000000 15 H 4.046596 2.089132 1.074634 2.395775 0.000000 16 H 3.427875 2.103284 1.076460 3.049034 1.835073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611441 0.027129 0.356598 2 6 0 -2.529819 -0.777674 -0.154133 3 1 0 -1.542973 0.114327 1.432373 4 1 0 -2.639938 -0.918452 -1.215784 5 1 0 -3.201684 -1.321627 0.484142 6 6 0 -0.652304 0.865360 -0.432153 7 6 0 0.738873 0.912288 0.267799 8 1 0 -1.009909 1.887529 -0.541173 9 1 0 -0.523846 0.454843 -1.429030 10 1 0 1.339935 1.688139 -0.197078 11 1 0 0.584921 1.196951 1.307705 12 6 0 1.393921 -0.426178 0.200319 13 6 0 2.640916 -0.654801 -0.179993 14 1 0 0.777978 -1.263310 0.498441 15 1 0 3.041522 -1.651967 -0.183507 16 1 0 3.293120 0.136813 -0.506707 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0347808 1.7735753 1.5823512 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 216.8633783343 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997979 0.063211 0.006514 0.000681 Ang= 7.29 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=4722822. 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) = -231.689846569 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.016153147 0.005559802 0.000779841 2 6 -0.008675148 0.000008197 0.003092147 3 1 0.000616314 -0.003590584 -0.000130097 4 1 -0.000104446 0.001281150 0.001360071 5 1 0.000341399 -0.001167427 -0.001791606 6 6 -0.011093664 -0.003860730 -0.002128606 7 6 0.007748672 -0.007484118 0.006768795 8 1 0.003163235 0.003418632 0.000623330 9 1 0.000929156 -0.000534732 0.001708426 10 1 -0.001878547 0.002887583 -0.003123371 11 1 -0.000365103 -0.000899275 -0.000682010 12 6 -0.012175040 0.006297879 -0.013221032 13 6 0.008373840 0.000368641 0.004598753 14 1 -0.002321686 -0.002325755 0.002159426 15 1 -0.001015452 -0.001915290 0.000122110 16 1 0.000303321 0.001956027 -0.000136179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016153147 RMS 0.005063161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008969140 RMS 0.002873298 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.50D-03 DEPred=-2.08D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 2.4000D+00 2.9309D+00 Trust test= 7.20D-01 RLast= 9.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00176 0.00854 0.01122 0.01431 Eigenvalues --- 0.02642 0.03069 0.03086 0.03173 0.03334 Eigenvalues --- 0.04448 0.04970 0.05688 0.05847 0.08851 Eigenvalues --- 0.10013 0.12569 0.15222 0.16000 0.16000 Eigenvalues --- 0.16005 0.16107 0.16198 0.18460 0.22000 Eigenvalues --- 0.22014 0.23661 0.27241 0.28709 0.31219 Eigenvalues --- 0.31854 0.31861 0.31944 0.32920 0.33685 Eigenvalues --- 0.33870 0.33875 0.33875 0.33881 0.49951 Eigenvalues --- 0.60481 3.95517 RFO step: Lambda=-7.40264161D-04 EMin= 6.63729630D-04 Quartic linear search produced a step of 0.19749. Iteration 1 RMS(Cart)= 0.09488691 RMS(Int)= 0.00514997 Iteration 2 RMS(Cart)= 0.00608403 RMS(Int)= 0.00030890 Iteration 3 RMS(Cart)= 0.00002413 RMS(Int)= 0.00030816 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50128 -0.00868 0.00172 0.00508 0.00681 2.50809 R2 2.04369 -0.00294 0.00137 0.01611 0.01749 2.06117 R3 2.83125 0.00709 -0.00505 -0.00598 -0.01103 2.82022 R4 2.03446 -0.00179 0.00055 0.01379 0.01434 2.04881 R5 2.03063 -0.00099 0.00078 0.02943 0.03021 2.06084 R6 2.94428 0.00094 0.00460 0.07035 0.07495 3.01923 R7 2.05676 -0.00134 0.00126 0.03872 0.03998 2.09674 R8 2.05171 -0.00100 0.00059 0.02727 0.02786 2.07958 R9 2.05219 -0.00155 0.00081 0.02898 0.02979 2.08198 R10 2.05810 -0.00104 0.00118 0.03869 0.03988 2.09798 R11 2.81888 0.00897 -0.00619 -0.01880 -0.02499 2.79389 R12 2.50123 -0.00884 0.00170 0.00442 0.00612 2.50735 R13 2.04322 -0.00373 0.00132 0.01074 0.01207 2.05529 R14 2.03076 -0.00100 0.00079 0.02939 0.03018 2.06095 R15 2.03421 -0.00160 0.00054 0.01430 0.01484 2.04905 A1 2.06778 0.00178 -0.00191 -0.00199 -0.00393 2.06386 A2 2.19103 -0.00103 0.00260 0.03446 0.03704 2.22806 A3 2.02421 -0.00075 -0.00070 -0.03266 -0.03339 1.99083 A4 2.13055 -0.00070 0.00005 -0.00831 -0.00827 2.12229 A5 2.10879 0.00218 -0.00178 0.00937 0.00759 2.11638 A6 2.04384 -0.00148 0.00173 -0.00105 0.00067 2.04451 A7 1.93046 0.00723 -0.00351 0.03021 0.02670 1.95716 A8 1.94747 -0.00563 0.00457 -0.04821 -0.04409 1.90338 A9 1.92578 -0.00153 0.00128 0.00990 0.01126 1.93704 A10 1.88608 0.00087 -0.00131 0.03728 0.03638 1.92246 A11 1.89466 -0.00199 -0.00161 -0.02770 -0.02922 1.86544 A12 1.87759 0.00098 0.00056 -0.00169 -0.00100 1.87659 A13 1.90012 0.00070 0.00000 0.05377 0.05411 1.95423 A14 1.88663 -0.00166 -0.00229 -0.02984 -0.03193 1.85470 A15 1.92277 0.00674 -0.00428 0.01183 0.00743 1.93020 A16 1.87575 0.00082 0.00046 -0.00362 -0.00291 1.87284 A17 1.95911 -0.00529 0.00545 -0.03927 -0.03428 1.92483 A18 1.91750 -0.00136 0.00061 0.00705 0.00749 1.92499 A19 2.19162 -0.00121 0.00274 0.03511 0.03708 2.22869 A20 2.01760 -0.00042 -0.00151 -0.04431 -0.04656 1.97104 A21 2.07395 0.00164 -0.00123 0.00964 0.00760 2.08155 A22 2.10880 0.00212 -0.00176 0.00810 0.00631 2.11512 A23 2.13058 -0.00059 0.00002 -0.00699 -0.00700 2.12358 A24 2.04375 -0.00153 0.00173 -0.00124 0.00047 2.04422 D1 -3.12660 -0.00022 0.00118 -0.00528 -0.00415 -3.13075 D2 0.01502 -0.00047 0.00124 -0.00910 -0.00791 0.00711 D3 0.03510 -0.00048 0.00237 0.00724 0.00965 0.04475 D4 -3.10647 -0.00073 0.00242 0.00342 0.00589 -3.10057 D5 -2.49216 0.00148 0.05846 0.05728 0.11542 -2.37674 D6 1.69085 -0.00077 0.05940 0.02177 0.08154 1.77239 D7 -0.39548 0.00268 0.05500 0.04866 0.10370 -0.29179 D8 0.66909 0.00120 0.05963 0.06923 0.12847 0.79756 D9 -1.43109 -0.00105 0.06056 0.03372 0.09459 -1.33649 D10 2.76577 0.00240 0.05617 0.06061 0.11675 2.88252 D11 -2.92792 0.00016 0.01102 0.03371 0.04474 -2.88318 D12 -0.89540 0.00060 0.01031 0.04195 0.05185 -0.84355 D13 1.19996 0.00190 0.00699 0.03921 0.04579 1.24575 D14 -0.79144 -0.00172 0.01362 0.01724 0.03143 -0.76001 D15 1.24108 -0.00128 0.01292 0.02549 0.03854 1.27962 D16 -2.94674 0.00002 0.00959 0.02275 0.03248 -2.91426 D17 1.24005 -0.00116 0.01271 0.02055 0.03354 1.27359 D18 -3.01062 -0.00071 0.01200 0.02880 0.04065 -2.96996 D19 -0.91525 0.00059 0.00868 0.02606 0.03459 -0.88066 D20 2.29591 -0.00031 -0.04897 0.13123 0.08249 2.37840 D21 -0.85257 0.00017 -0.04871 0.20619 0.15689 -0.69568 D22 0.17535 -0.00234 -0.04974 0.08096 0.03190 0.20725 D23 -2.97313 -0.00186 -0.04948 0.15592 0.10630 -2.86684 D24 -1.91066 0.00096 -0.05412 0.10616 0.05237 -1.85829 D25 1.22404 0.00144 -0.05387 0.18113 0.12677 1.35081 D26 3.12277 0.00084 -0.00062 0.05953 0.05948 -3.10094 D27 -0.02994 0.00117 -0.00185 0.04652 0.04523 0.01530 D28 -0.01173 0.00036 -0.00088 -0.01745 -0.01889 -0.03062 D29 3.11875 0.00069 -0.00211 -0.03046 -0.03314 3.08562 Item Value Threshold Converged? Maximum Force 0.008969 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.332464 0.001800 NO RMS Displacement 0.096453 0.001200 NO Predicted change in Energy=-4.901944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140208 2.338337 0.279250 2 6 0 -1.000744 2.516223 -0.377639 3 1 0 -2.422611 3.075354 1.032069 4 1 0 -0.672458 1.822825 -1.143718 5 1 0 -0.355644 3.370786 -0.170598 6 6 0 -3.101248 1.204210 0.147314 7 6 0 -4.618438 1.702929 0.101672 8 1 0 -2.954346 0.504349 0.995669 9 1 0 -2.921741 0.641543 -0.781236 10 1 0 -5.328867 0.877263 0.267177 11 1 0 -4.737250 2.414917 0.945179 12 6 0 -4.905889 2.376792 -1.182516 13 6 0 -5.977932 2.234495 -1.951254 14 1 0 -4.087470 3.007071 -1.522868 15 1 0 -6.064144 2.759920 -2.903050 16 1 0 -6.793687 1.575985 -1.674407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327224 0.000000 3 H 1.090726 2.078848 0.000000 4 H 2.108288 1.084182 3.060378 0.000000 5 H 2.110209 1.090549 2.409573 1.855672 0.000000 6 C 1.492397 2.531615 2.178192 2.819303 3.511904 7 C 2.564547 3.738837 2.751517 4.139581 4.585553 8 H 2.130631 3.122527 2.625669 3.394462 4.041027 9 H 2.148147 2.714323 3.075816 2.566339 3.795590 10 H 3.507481 4.672753 3.723303 4.956496 5.580524 11 H 2.682155 3.965046 2.408585 4.608318 4.621376 12 C 3.128455 3.989666 3.399860 4.269698 4.766208 13 C 4.440052 5.227623 4.716733 5.382345 6.005999 14 H 2.736176 3.328717 3.050266 3.634349 3.985906 15 H 5.069718 5.663490 5.370794 5.748363 6.358178 16 H 5.104197 6.010312 5.355318 6.149146 6.850632 6 7 8 9 10 6 C 0.000000 7 C 1.597708 0.000000 8 H 1.109546 2.237192 0.000000 9 H 1.100465 2.187430 1.782492 0.000000 10 H 2.254672 1.101737 2.511596 2.636094 0.000000 11 H 2.186070 1.110201 2.613727 3.069436 1.781593 12 C 2.529847 1.478465 3.472615 2.666264 2.128170 13 C 3.706857 2.518986 4.562876 3.639608 2.680448 14 H 2.648103 2.149847 3.727012 2.739465 3.046540 15 H 4.528102 3.497950 5.473432 4.343307 3.759704 16 H 4.134125 2.811099 4.797734 4.082022 2.530545 11 12 13 14 15 11 H 0.000000 12 C 2.134708 0.000000 13 C 3.156132 1.326832 0.000000 14 H 2.619945 1.087613 2.086681 0.000000 15 H 4.085161 2.109166 1.090605 2.423475 0.000000 16 H 3.434381 2.108798 1.084313 3.065059 1.855666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666067 0.075982 0.334985 2 6 0 -2.537394 -0.821310 -0.109066 3 1 0 -1.667662 0.314445 1.399324 4 1 0 -2.576400 -1.106387 -1.154369 5 1 0 -3.243715 -1.306349 0.565580 6 6 0 -0.675651 0.857447 -0.462284 7 6 0 0.756770 0.911664 0.243337 8 1 0 -1.064802 1.884982 -0.616639 9 1 0 -0.525925 0.407261 -1.455228 10 1 0 1.403446 1.688048 -0.195823 11 1 0 0.572012 1.195026 1.300747 12 6 0 1.420619 -0.407587 0.174481 13 6 0 2.687826 -0.663552 -0.124098 14 1 0 0.735045 -1.236006 0.337618 15 1 0 3.059009 -1.687489 -0.180635 16 1 0 3.392378 0.130600 -0.344702 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9913962 1.7264375 1.5360259 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 214.9260795515 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.018271 0.002125 -0.001392 Ang= 2.11 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=4722669. 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) = -231.686071187 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0030 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 0.012134898 0.019328280 0.005894749 2 6 -0.006420026 -0.000064432 0.001626305 3 1 0.003478220 -0.005895916 -0.005235335 4 1 -0.000960847 0.004912956 0.005104542 5 1 -0.007284173 -0.010267644 -0.003199945 6 6 -0.018598648 -0.021494396 -0.008261384 7 6 0.007771773 -0.008728211 0.030200873 8 1 -0.005690218 0.010470645 -0.010515734 9 1 0.001343390 0.003801175 0.010296655 10 1 0.011656971 0.006371301 -0.000047596 11 1 -0.000856232 -0.008903450 -0.011077203 12 6 0.001659772 0.011376375 -0.027150210 13 6 0.006499290 0.000127775 0.002366973 14 1 -0.008764945 -0.000257262 0.000740369 15 1 -0.000179518 -0.006017009 0.011557160 16 1 0.004210293 0.005239814 -0.002300218 ------------------------------------------------------------------- Cartesian Forces: Max 0.030200873 RMS 0.009986814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021258191 RMS 0.006574471 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 6 5 DE= 3.78D-03 DEPred=-4.90D-04 R=-7.70D+00 Trust test=-7.70D+00 RLast= 4.29D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00264 0.00910 0.01418 0.01516 Eigenvalues --- 0.02994 0.03068 0.03084 0.03109 0.04264 Eigenvalues --- 0.04442 0.05629 0.05812 0.09023 0.10136 Eigenvalues --- 0.12653 0.13640 0.15978 0.16000 0.16000 Eigenvalues --- 0.16040 0.16136 0.16704 0.21499 0.21996 Eigenvalues --- 0.22027 0.25951 0.28344 0.30120 0.31816 Eigenvalues --- 0.31842 0.31865 0.32501 0.33087 0.33867 Eigenvalues --- 0.33874 0.33875 0.33878 0.35352 0.50098 Eigenvalues --- 0.60481 3.18451 RFO step: Lambda=-8.40781293D-04 EMin= 7.79215807D-04 Quartic linear search produced a step of -0.91127. Iteration 1 RMS(Cart)= 0.11861165 RMS(Int)= 0.01189665 Iteration 2 RMS(Cart)= 0.02035822 RMS(Int)= 0.00031592 Iteration 3 RMS(Cart)= 0.00031333 RMS(Int)= 0.00019069 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50809 -0.01506 -0.00620 0.00164 -0.00456 2.50353 R2 2.06117 -0.00850 -0.01593 0.00218 -0.01376 2.04742 R3 2.82022 0.00707 0.01005 -0.01584 -0.00579 2.81443 R4 2.04881 -0.00704 -0.01307 0.00005 -0.01302 2.03579 R5 2.06084 -0.01296 -0.02753 -0.00046 -0.02799 2.03285 R6 3.01923 -0.02126 -0.06830 0.01855 -0.04975 2.96948 R7 2.09674 -0.01540 -0.03643 -0.00138 -0.03781 2.05893 R8 2.07958 -0.01041 -0.02539 0.00068 -0.02471 2.05487 R9 2.08198 -0.01230 -0.02715 -0.00004 -0.02719 2.05479 R10 2.09798 -0.01403 -0.03634 -0.00189 -0.03823 2.05975 R11 2.79389 0.01695 0.02277 -0.00286 0.01991 2.81380 R12 2.50735 -0.01517 -0.00558 0.00143 -0.00414 2.50321 R13 2.05529 -0.00698 -0.01100 0.00096 -0.01004 2.04525 R14 2.06095 -0.01297 -0.02750 -0.00057 -0.02807 2.03287 R15 2.04905 -0.00694 -0.01352 0.00079 -0.01273 2.03632 A1 2.06386 0.00345 0.00358 0.00025 0.00347 2.06733 A2 2.22806 -0.00862 -0.03375 0.00279 -0.03132 2.19675 A3 1.99083 0.00518 0.03043 -0.00195 0.02812 2.01895 A4 2.12229 0.00105 0.00753 -0.00020 0.00733 2.12962 A5 2.11638 0.00029 -0.00691 -0.00397 -0.01088 2.10550 A6 2.04451 -0.00134 -0.00061 0.00417 0.00356 2.04807 A7 1.95716 -0.00307 -0.02433 -0.01275 -0.03709 1.92006 A8 1.90338 0.00303 0.04018 0.00675 0.04642 1.94980 A9 1.93704 -0.00072 -0.01026 0.00972 -0.00065 1.93638 A10 1.92246 -0.00276 -0.03315 -0.00723 -0.04024 1.88222 A11 1.86544 0.00409 0.02663 -0.00167 0.02507 1.89051 A12 1.87659 -0.00054 0.00092 0.00565 0.00631 1.88290 A13 1.95423 -0.00614 -0.04931 -0.01133 -0.06052 1.89371 A14 1.85470 0.00348 0.02910 -0.00444 0.02467 1.87937 A15 1.93020 0.00119 -0.00677 -0.00614 -0.01284 1.91736 A16 1.87284 0.00003 0.00265 0.00324 0.00556 1.87840 A17 1.92483 0.00348 0.03124 0.01446 0.04545 1.97029 A18 1.92499 -0.00215 -0.00683 0.00394 -0.00291 1.92207 A19 2.22869 -0.00903 -0.03379 0.00212 -0.03122 2.19747 A20 1.97104 0.00857 0.04243 0.00068 0.04355 2.01459 A21 2.08155 0.00055 -0.00692 -0.00422 -0.01069 2.07086 A22 2.11512 0.00050 -0.00575 -0.00344 -0.00920 2.10592 A23 2.12358 0.00098 0.00638 -0.00020 0.00616 2.12975 A24 2.04422 -0.00145 -0.00043 0.00371 0.00327 2.04749 D1 -3.13075 -0.00019 0.00378 -0.00496 -0.00131 -3.13205 D2 0.00711 -0.00004 0.00721 -0.00589 0.00118 0.00830 D3 0.04475 -0.00057 -0.00880 -0.04675 -0.05541 -0.01066 D4 -3.10057 -0.00043 -0.00537 -0.04768 -0.05292 3.12969 D5 -2.37674 -0.00099 -0.10518 0.19299 0.08777 -2.28897 D6 1.77239 0.00244 -0.07431 0.20593 0.13199 1.90438 D7 -0.29179 0.00166 -0.09450 0.18898 0.09442 -0.19737 D8 0.79756 -0.00134 -0.11707 0.15265 0.03536 0.83292 D9 -1.33649 0.00209 -0.08620 0.16558 0.07957 -1.25692 D10 2.88252 0.00130 -0.10639 0.14863 0.04200 2.92452 D11 -2.88318 0.00045 -0.04077 0.06084 0.01997 -2.86321 D12 -0.84355 -0.00068 -0.04725 0.05605 0.00870 -0.83485 D13 1.24575 -0.00052 -0.04173 0.05474 0.01276 1.25851 D14 -0.76001 0.00028 -0.02864 0.05568 0.02726 -0.73275 D15 1.27962 -0.00086 -0.03512 0.05089 0.01599 1.29561 D16 -2.91426 -0.00070 -0.02960 0.04958 0.02005 -2.89422 D17 1.27359 0.00049 -0.03056 0.05768 0.02715 1.30074 D18 -2.96996 -0.00065 -0.03704 0.05288 0.01588 -2.95408 D19 -0.88066 -0.00049 -0.03152 0.05158 0.01994 -0.86072 D20 2.37840 -0.00261 -0.07517 -0.15568 -0.23110 2.14731 D21 -0.69568 -0.00427 -0.14297 -0.13033 -0.27328 -0.96897 D22 0.20725 0.00194 -0.02907 -0.14708 -0.17606 0.03119 D23 -2.86684 0.00029 -0.09687 -0.12173 -0.21825 -3.08509 D24 -1.85829 0.00107 -0.04772 -0.16246 -0.21041 -2.06870 D25 1.35081 -0.00058 -0.11552 -0.13712 -0.25260 1.09821 D26 -3.10094 -0.00172 -0.05420 0.03391 -0.02048 -3.12142 D27 0.01530 -0.00013 -0.04122 0.03770 -0.00370 0.01159 D28 -0.03062 0.00026 0.01722 0.00733 0.02473 -0.00589 D29 3.08562 0.00185 0.03020 0.01113 0.04151 3.12713 Item Value Threshold Converged? Maximum Force 0.021258 0.000450 NO RMS Force 0.006574 0.000300 NO Maximum Displacement 0.453272 0.001800 NO RMS Displacement 0.135562 0.001200 NO Predicted change in Energy=-5.550905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163564 2.302767 0.301355 2 6 0 -1.089703 2.493402 -0.450711 3 1 0 -2.379618 3.020239 1.083921 4 1 0 -0.825461 1.821138 -1.249958 5 1 0 -0.444605 3.337416 -0.281296 6 6 0 -3.140420 1.187362 0.160847 7 6 0 -4.606103 1.753888 0.153569 8 1 0 -3.061398 0.476370 0.982635 9 1 0 -2.979365 0.644168 -0.767278 10 1 0 -5.294525 0.932245 0.336071 11 1 0 -4.695756 2.450815 0.986810 12 6 0 -4.870500 2.456183 -1.132509 13 6 0 -5.846659 2.177459 -1.983447 14 1 0 -4.174821 3.246933 -1.381743 15 1 0 -5.948925 2.729679 -2.900960 16 1 0 -6.561255 1.392933 -1.796263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324811 0.000000 3 H 1.083446 2.072808 0.000000 4 H 2.104533 1.077292 3.049629 0.000000 5 H 2.089211 1.075738 2.389287 1.839146 0.000000 6 C 1.489335 2.507028 2.188681 2.784076 3.476441 7 C 2.507809 3.643777 2.725148 4.033320 4.473783 8 H 2.146152 3.163934 2.635593 3.433990 4.078077 9 H 2.135054 2.662838 3.071212 2.501508 3.730251 10 H 3.417960 4.553764 3.662742 4.824744 5.448644 11 H 2.627501 3.882255 2.387084 4.514290 4.523985 12 C 3.067084 3.841960 3.381599 4.096269 4.592350 13 C 4.336036 5.007767 4.705251 5.086984 5.781436 14 H 2.787369 3.309469 3.058373 3.642592 3.890204 15 H 4.976549 5.447164 5.357579 5.459043 6.126135 16 H 4.956559 5.741030 5.331947 5.777641 6.594660 6 7 8 9 10 6 C 0.000000 7 C 1.571379 0.000000 8 H 1.089536 2.169220 0.000000 9 H 1.087388 2.173870 1.759852 0.000000 10 H 2.176225 1.087349 2.369119 2.580762 0.000000 11 H 2.167395 1.089971 2.563119 3.047425 1.757282 12 C 2.505165 1.488999 3.415603 2.644463 2.158450 13 C 3.591937 2.507035 4.410105 3.471516 2.689901 14 H 2.773338 2.184575 3.808676 2.929346 3.092313 15 H 4.431829 3.476419 5.338308 4.209542 3.759970 16 H 3.946472 2.784735 4.561947 3.801236 2.522634 11 12 13 14 15 11 H 0.000000 12 C 2.126517 0.000000 13 C 3.197143 1.324639 0.000000 14 H 2.552493 1.082299 2.073851 0.000000 15 H 4.094259 2.089312 1.075749 2.392283 0.000000 16 H 3.513502 2.104691 1.077575 3.050279 1.839074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648107 0.115991 0.310649 2 6 0 -2.417639 -0.869734 -0.126719 3 1 0 -1.727661 0.410500 1.350260 4 1 0 -2.379492 -1.214642 -1.146592 5 1 0 -3.110089 -1.359504 0.534985 6 6 0 -0.643417 0.862490 -0.496479 7 6 0 0.722116 0.934563 0.277701 8 1 0 -0.966726 1.883083 -0.698844 9 1 0 -0.469545 0.371825 -1.451167 10 1 0 1.338010 1.704955 -0.180009 11 1 0 0.507266 1.247568 1.299417 12 6 0 1.374411 -0.403955 0.278335 13 6 0 2.586151 -0.677840 -0.181383 14 1 0 0.774824 -1.212906 0.675155 15 1 0 2.968385 -1.683062 -0.155664 16 1 0 3.223938 0.083095 -0.600160 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5009514 1.8461105 1.6263875 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 217.2948192631 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= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.030466 0.005257 -0.003626 Ang= 3.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011927 0.003029 -0.002259 Ang= 1.43 deg. Keep R1 ints in memory in canonical form, NReq=4722814. 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) = -231.690270542 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.017572957 0.010378435 -0.001529618 2 6 -0.008458685 -0.000762967 0.005512523 3 1 0.000974320 -0.004248460 -0.001708356 4 1 -0.000255792 0.001970010 0.001580414 5 1 0.000339557 -0.002305083 -0.001807897 6 6 -0.015913157 -0.005627281 -0.002022608 7 6 0.009965265 -0.009217854 0.009716307 8 1 0.002914481 0.003444280 -0.000187929 9 1 0.000999649 0.000323123 0.003064091 10 1 -0.001509297 0.003901523 -0.004291978 11 1 -0.001045676 -0.001678299 -0.001323175 12 6 -0.010338908 0.005704522 -0.016233239 13 6 0.007877754 0.001258754 0.006623683 14 1 -0.002587460 -0.003260993 0.002310060 15 1 -0.001586287 -0.002107939 0.001145308 16 1 0.001051279 0.002228229 -0.000847586 ------------------------------------------------------------------- Cartesian Forces: Max 0.017572957 RMS 0.006032495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010633741 RMS 0.003293816 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 5 7 DE= -4.24D-04 DEPred=-5.55D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 2.0182D+00 1.7951D+00 Trust test= 7.64D-01 RLast= 5.98D-01 DXMaxT set to 1.80D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00267 0.00883 0.01454 0.01526 Eigenvalues --- 0.02933 0.03073 0.03090 0.03136 0.04492 Eigenvalues --- 0.04602 0.05693 0.05873 0.08800 0.09921 Eigenvalues --- 0.12579 0.13318 0.15955 0.16000 0.16004 Eigenvalues --- 0.16052 0.16148 0.16567 0.21490 0.21969 Eigenvalues --- 0.22224 0.25978 0.27870 0.29399 0.31778 Eigenvalues --- 0.31847 0.31876 0.32481 0.33011 0.33862 Eigenvalues --- 0.33874 0.33875 0.33884 0.34985 0.49684 Eigenvalues --- 0.60481 2.34635 RFO step: Lambda=-4.33696111D-04 EMin= 1.78072055D-03 Quartic linear search produced a step of -0.08727. Iteration 1 RMS(Cart)= 0.03058887 RMS(Int)= 0.00046624 Iteration 2 RMS(Cart)= 0.00066884 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50353 -0.00995 -0.00020 -0.00184 -0.00204 2.50149 R2 2.04742 -0.00424 -0.00033 -0.00093 -0.00125 2.04616 R3 2.81443 0.01063 0.00147 0.00598 0.00744 2.82188 R4 2.03579 -0.00246 -0.00012 0.00014 0.00003 2.03582 R5 2.03285 -0.00189 -0.00019 0.00128 0.00109 2.03394 R6 2.96948 -0.00283 -0.00220 0.00703 0.00483 2.97431 R7 2.05893 -0.00218 -0.00019 0.00122 0.00103 2.05996 R8 2.05487 -0.00263 -0.00027 0.00004 -0.00023 2.05464 R9 2.05479 -0.00271 -0.00023 0.00080 0.00057 2.05536 R10 2.05975 -0.00200 -0.00014 0.00046 0.00032 2.06006 R11 2.81380 0.00884 0.00044 0.00463 0.00507 2.81887 R12 2.50321 -0.01015 -0.00017 -0.00211 -0.00228 2.50092 R13 2.04525 -0.00458 -0.00018 -0.00134 -0.00152 2.04373 R14 2.03287 -0.00191 -0.00018 0.00117 0.00099 2.03386 R15 2.03632 -0.00247 -0.00018 0.00032 0.00014 2.03646 A1 2.06733 0.00178 0.00004 0.00227 0.00228 2.06961 A2 2.19675 -0.00159 -0.00050 0.00078 0.00025 2.19699 A3 2.01895 -0.00019 0.00046 -0.00279 -0.00237 2.01658 A4 2.12962 -0.00074 0.00008 -0.00165 -0.00158 2.12804 A5 2.10550 0.00266 0.00029 0.00368 0.00395 2.10945 A6 2.04807 -0.00191 -0.00037 -0.00202 -0.00240 2.04567 A7 1.92006 0.00790 0.00091 0.00271 0.00362 1.92368 A8 1.94980 -0.00506 -0.00020 -0.00201 -0.00221 1.94759 A9 1.93638 -0.00231 -0.00093 0.00019 -0.00073 1.93566 A10 1.88222 0.00024 0.00034 0.00079 0.00113 1.88335 A11 1.89051 -0.00178 0.00036 -0.00307 -0.00271 1.88780 A12 1.88290 0.00101 -0.00046 0.00131 0.00085 1.88375 A13 1.89371 0.00147 0.00056 0.00451 0.00506 1.89877 A14 1.87937 -0.00122 0.00063 -0.00063 0.00000 1.87937 A15 1.91736 0.00599 0.00047 0.00063 0.00110 1.91846 A16 1.87840 0.00070 -0.00023 0.00135 0.00113 1.87952 A17 1.97029 -0.00568 -0.00098 -0.00892 -0.00988 1.96040 A18 1.92207 -0.00117 -0.00040 0.00341 0.00302 1.92509 A19 2.19747 -0.00250 -0.00051 -0.00219 -0.00269 2.19479 A20 2.01459 -0.00001 0.00026 -0.00196 -0.00169 2.01290 A21 2.07086 0.00251 0.00027 0.00419 0.00447 2.07533 A22 2.10592 0.00243 0.00025 0.00294 0.00319 2.10911 A23 2.12975 -0.00048 0.00007 -0.00057 -0.00050 2.12925 A24 2.04749 -0.00194 -0.00033 -0.00234 -0.00267 2.04482 D1 -3.13205 -0.00006 0.00048 -0.01696 -0.01650 3.13463 D2 0.00830 0.00001 0.00059 -0.00810 -0.00753 0.00077 D3 -0.01066 0.00041 0.00399 -0.00091 0.00310 -0.00756 D4 3.12969 0.00049 0.00410 0.00795 0.01207 -3.14142 D5 -2.28897 0.00084 -0.01773 0.03200 0.01428 -2.27469 D6 1.90438 -0.00146 -0.01864 0.03050 0.01188 1.91625 D7 -0.19737 0.00228 -0.01729 0.03006 0.01278 -0.18459 D8 0.83292 0.00133 -0.01430 0.04771 0.03339 0.86632 D9 -1.25692 -0.00097 -0.01520 0.04621 0.03100 -1.22593 D10 2.92452 0.00276 -0.01385 0.04576 0.03190 2.95642 D11 -2.86321 -0.00071 -0.00565 0.01410 0.00844 -2.85476 D12 -0.83485 0.00023 -0.00528 0.01770 0.01241 -0.82244 D13 1.25851 0.00153 -0.00511 0.02181 0.01670 1.27521 D14 -0.73275 -0.00195 -0.00512 0.01378 0.00866 -0.72410 D15 1.29561 -0.00101 -0.00476 0.01738 0.01263 1.30823 D16 -2.89422 0.00029 -0.00458 0.02149 0.01691 -2.87731 D17 1.30074 -0.00157 -0.00530 0.01414 0.00884 1.30958 D18 -2.95408 -0.00063 -0.00493 0.01774 0.01281 -2.94128 D19 -0.86072 0.00066 -0.00476 0.02185 0.01709 -0.84363 D20 2.14731 0.00027 0.01297 0.03441 0.04737 2.19468 D21 -0.96897 0.00015 0.01016 0.03190 0.04206 -0.92691 D22 0.03119 -0.00202 0.01258 0.03424 0.04681 0.07800 D23 -3.08509 -0.00214 0.00977 0.03173 0.04150 -3.04358 D24 -2.06870 0.00172 0.01379 0.03610 0.04989 -2.01881 D25 1.09821 0.00161 0.01098 0.03359 0.04458 1.14279 D26 -3.12142 -0.00012 -0.00340 -0.00005 -0.00346 -3.12488 D27 0.01159 0.00034 -0.00362 0.00500 0.00138 0.01297 D28 -0.00589 -0.00003 -0.00051 0.00245 0.00194 -0.00394 D29 3.12713 0.00042 -0.00073 0.00750 0.00677 3.13390 Item Value Threshold Converged? Maximum Force 0.010634 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.093761 0.001800 NO RMS Displacement 0.030439 0.001200 NO Predicted change in Energy=-2.251054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154590 2.305763 0.313058 2 6 0 -1.082996 2.506265 -0.437778 3 1 0 -2.361240 3.001024 1.117004 4 1 0 -0.822826 1.845006 -1.247494 5 1 0 -0.429002 3.341292 -0.254823 6 6 0 -3.134071 1.189066 0.159861 7 6 0 -4.603381 1.753025 0.140967 8 1 0 -3.059666 0.474938 0.980085 9 1 0 -2.965877 0.650238 -0.769398 10 1 0 -5.295431 0.933894 0.322832 11 1 0 -4.698523 2.456839 0.968006 12 6 0 -4.867319 2.440277 -1.156393 13 6 0 -5.870723 2.180083 -1.979163 14 1 0 -4.149619 3.201154 -1.431359 15 1 0 -5.977486 2.716441 -2.906137 16 1 0 -6.609926 1.427694 -1.758224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323733 0.000000 3 H 1.082784 2.072690 0.000000 4 H 2.102669 1.077307 3.048597 0.000000 5 H 2.091043 1.076313 2.394000 1.838305 0.000000 6 C 1.493273 2.509800 2.190110 2.784378 3.481585 7 C 2.516290 3.646290 2.745423 4.028509 4.483824 8 H 2.148490 3.169203 2.624434 3.441315 4.081835 9 H 2.137911 2.664592 3.074133 2.499743 3.733938 10 H 3.427390 4.560207 3.676032 4.827033 5.459980 11 H 2.631231 3.879524 2.404419 4.505975 4.528397 12 C 3.088087 3.852514 3.429753 4.089080 4.617717 13 C 4.368034 5.040297 4.751491 5.111642 5.825297 14 H 2.797295 3.297613 3.119697 3.597290 3.904723 15 H 5.014620 5.485709 5.417000 5.484617 6.181066 16 H 4.991116 5.783930 5.365970 5.824562 6.642732 6 7 8 9 10 6 C 0.000000 7 C 1.573937 0.000000 8 H 1.090084 2.172713 0.000000 9 H 1.087266 2.174011 1.760744 0.000000 10 H 2.182464 1.087650 2.375135 2.588484 0.000000 11 H 2.169759 1.090138 2.571756 3.047038 1.758383 12 C 2.510418 1.491684 3.419752 2.639978 2.154199 13 C 3.612036 2.506688 4.423427 3.498869 2.680135 14 H 2.758952 2.185221 3.799384 2.889050 3.087157 15 H 4.451767 3.478675 5.351703 4.231387 3.750855 16 H 3.977129 2.781903 4.583713 3.855036 2.510483 11 12 13 14 15 11 H 0.000000 12 C 2.131159 0.000000 13 C 3.183780 1.323432 0.000000 14 H 2.571431 1.081496 2.074820 0.000000 15 H 4.088047 2.090536 1.076271 2.398128 0.000000 16 H 3.484957 2.103379 1.077647 3.050428 1.838083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661559 0.119661 0.312625 2 6 0 -2.427175 -0.869700 -0.120118 3 1 0 -1.759873 0.438188 1.342817 4 1 0 -2.378541 -1.225337 -1.135869 5 1 0 -3.133642 -1.348566 0.535658 6 6 0 -0.648549 0.860593 -0.496507 7 6 0 0.721904 0.925506 0.274805 8 1 0 -0.967488 1.882952 -0.699838 9 1 0 -0.477656 0.367309 -1.450244 10 1 0 1.341806 1.696830 -0.176596 11 1 0 0.510545 1.228526 1.300430 12 6 0 1.379679 -0.413185 0.255811 13 6 0 2.608756 -0.664915 -0.165464 14 1 0 0.768760 -1.233927 0.606234 15 1 0 3.000078 -1.667498 -0.158130 16 1 0 3.257675 0.113761 -0.531374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5965118 1.8262043 1.6107061 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 216.9546448191 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000556 0.000538 -0.000599 Ang= -0.11 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=4722822. 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) = -231.690625938 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.015136214 0.007792949 0.000272368 2 6 -0.006939893 -0.001025587 0.004592815 3 1 0.000445717 -0.003326690 -0.002112809 4 1 -0.000414403 0.002121011 0.001301153 5 1 -0.000350662 -0.002367121 -0.001757467 6 6 -0.015802260 -0.004305267 -0.002499040 7 6 0.010247411 -0.008630968 0.008627750 8 1 0.002811812 0.003783973 -0.000557349 9 1 0.001218719 0.000150550 0.003063753 10 1 -0.000630466 0.003625450 -0.003484172 11 1 -0.001082249 -0.001562451 -0.001662838 12 6 -0.008869158 0.005425756 -0.013492525 13 6 0.006589596 0.001120772 0.005163434 14 1 -0.002380715 -0.002691597 0.001941100 15 1 -0.001301689 -0.002032650 0.001620830 16 1 0.001322026 0.001921870 -0.001017003 ------------------------------------------------------------------- Cartesian Forces: Max 0.015802260 RMS 0.005358297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008795586 RMS 0.002864100 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 6 7 8 DE= -3.55D-04 DEPred=-2.25D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.0190D+00 4.0781D-01 Trust test= 1.58D+00 RLast= 1.36D-01 DXMaxT set to 1.80D+00 ITU= 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00256 0.00895 0.01481 0.01732 Eigenvalues --- 0.02976 0.03080 0.03113 0.03307 0.04486 Eigenvalues --- 0.04574 0.05690 0.05861 0.08793 0.10282 Eigenvalues --- 0.12744 0.13189 0.15870 0.15998 0.16003 Eigenvalues --- 0.16038 0.16060 0.16210 0.21138 0.22010 Eigenvalues --- 0.22246 0.26325 0.28190 0.30449 0.31648 Eigenvalues --- 0.31838 0.31857 0.32626 0.33113 0.33852 Eigenvalues --- 0.33875 0.33876 0.33881 0.35845 0.42545 Eigenvalues --- 0.60486 0.76055 RFO step: Lambda=-8.64214595D-04 EMin= 1.74251390D-03 Quartic linear search produced a step of 1.54677. Iteration 1 RMS(Cart)= 0.05780740 RMS(Int)= 0.00163438 Iteration 2 RMS(Cart)= 0.00237800 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00003430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50149 -0.00878 -0.00315 -0.00468 -0.00783 2.49367 R2 2.04616 -0.00379 -0.00194 -0.00598 -0.00792 2.03825 R3 2.82188 0.00779 0.01151 0.00460 0.01612 2.83799 R4 2.03582 -0.00238 0.00004 -0.00355 -0.00351 2.03231 R5 2.03394 -0.00235 0.00168 -0.00540 -0.00372 2.03022 R6 2.97431 -0.00462 0.00748 -0.00910 -0.00162 2.97269 R7 2.05996 -0.00271 0.00160 -0.00790 -0.00630 2.05366 R8 2.05464 -0.00250 -0.00036 -0.00622 -0.00657 2.04806 R9 2.05536 -0.00291 0.00088 -0.00633 -0.00545 2.04991 R10 2.06006 -0.00218 0.00049 -0.00738 -0.00689 2.05317 R11 2.81887 0.00758 0.00785 0.00780 0.01565 2.83452 R12 2.50092 -0.00880 -0.00353 -0.00448 -0.00801 2.49291 R13 2.04373 -0.00397 -0.00235 -0.00534 -0.00769 2.03604 R14 2.03386 -0.00228 0.00153 -0.00499 -0.00347 2.03039 R15 2.03646 -0.00246 0.00021 -0.00402 -0.00381 2.03265 A1 2.06961 0.00187 0.00353 0.00697 0.01042 2.08003 A2 2.19699 -0.00197 0.00038 -0.00815 -0.00785 2.18915 A3 2.01658 0.00010 -0.00366 0.00116 -0.00258 2.01400 A4 2.12804 -0.00042 -0.00244 -0.00015 -0.00262 2.12542 A5 2.10945 0.00206 0.00611 0.00437 0.01045 2.11990 A6 2.04567 -0.00164 -0.00371 -0.00407 -0.00781 2.03786 A7 1.92368 0.00634 0.00560 0.00153 0.00713 1.93082 A8 1.94759 -0.00452 -0.00342 -0.00641 -0.00986 1.93773 A9 1.93566 -0.00204 -0.00113 -0.00612 -0.00727 1.92839 A10 1.88335 0.00053 0.00175 0.00367 0.00544 1.88879 A11 1.88780 -0.00102 -0.00419 0.00717 0.00300 1.89080 A12 1.88375 0.00074 0.00132 0.00080 0.00206 1.88581 A13 1.89877 0.00072 0.00783 0.00129 0.00913 1.90790 A14 1.87937 -0.00070 0.00000 0.00732 0.00727 1.88664 A15 1.91846 0.00546 0.00170 0.00529 0.00700 1.92545 A16 1.87952 0.00060 0.00174 0.00106 0.00265 1.88217 A17 1.96040 -0.00445 -0.01529 -0.00848 -0.02377 1.93663 A18 1.92509 -0.00158 0.00467 -0.00585 -0.00126 1.92383 A19 2.19479 -0.00214 -0.00416 -0.00860 -0.01277 2.18202 A20 2.01290 0.00015 -0.00261 0.00223 -0.00039 2.01251 A21 2.07533 0.00199 0.00692 0.00636 0.01327 2.08860 A22 2.10911 0.00200 0.00494 0.00458 0.00951 2.11861 A23 2.12925 -0.00033 -0.00077 0.00016 -0.00061 2.12864 A24 2.04482 -0.00167 -0.00413 -0.00477 -0.00891 2.03591 D1 3.13463 0.00055 -0.02552 0.03220 0.00667 3.14130 D2 0.00077 0.00007 -0.01164 0.00974 -0.00191 -0.00114 D3 -0.00756 0.00048 0.00479 -0.00277 0.00203 -0.00553 D4 -3.14142 0.00000 0.01867 -0.02523 -0.00655 3.13521 D5 -2.27469 0.00090 0.02208 0.06061 0.08270 -2.19199 D6 1.91625 -0.00105 0.01837 0.05915 0.07757 1.99382 D7 -0.18459 0.00244 0.01977 0.06663 0.08638 -0.09821 D8 0.86632 0.00083 0.05165 0.02658 0.07822 0.94453 D9 -1.22593 -0.00112 0.04794 0.02511 0.07309 -1.15284 D10 2.95642 0.00237 0.04935 0.03259 0.08190 3.03832 D11 -2.85476 -0.00047 0.01306 0.00135 0.01438 -2.84038 D12 -0.82244 0.00024 0.01920 0.00722 0.02642 -0.79601 D13 1.27521 0.00107 0.02583 0.00763 0.03347 1.30868 D14 -0.72410 -0.00180 0.01339 -0.00325 0.01013 -0.71397 D15 1.30823 -0.00109 0.01953 0.00262 0.02216 1.33040 D16 -2.87731 -0.00027 0.02616 0.00303 0.02921 -2.84810 D17 1.30958 -0.00118 0.01367 0.00339 0.01704 1.32662 D18 -2.94128 -0.00047 0.01981 0.00926 0.02908 -2.91219 D19 -0.84363 0.00035 0.02644 0.00967 0.03613 -0.80750 D20 2.19468 -0.00009 0.07327 0.00150 0.07475 2.26943 D21 -0.92691 -0.00013 0.06506 0.00143 0.06650 -0.86041 D22 0.07800 -0.00184 0.07241 0.00185 0.07429 0.15229 D23 -3.04358 -0.00188 0.06420 0.00179 0.06604 -2.97754 D24 -2.01881 0.00145 0.07717 0.01018 0.08730 -1.93151 D25 1.14279 0.00141 0.06895 0.01012 0.07905 1.22185 D26 -3.12488 -0.00008 -0.00535 -0.00315 -0.00852 -3.13340 D27 0.01297 0.00008 0.00213 -0.01459 -0.01249 0.00048 D28 -0.00394 -0.00006 0.00300 -0.00313 -0.00010 -0.00405 D29 3.13390 0.00010 0.01048 -0.01457 -0.00407 3.12984 Item Value Threshold Converged? Maximum Force 0.008796 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.163056 0.001800 NO RMS Displacement 0.057864 0.001200 NO Predicted change in Energy=-6.463333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133403 2.295898 0.356183 2 6 0 -1.096146 2.531655 -0.424738 3 1 0 -2.311217 2.939896 1.202948 4 1 0 -0.879439 1.916294 -1.279702 5 1 0 -0.426810 3.350546 -0.235987 6 6 0 -3.127361 1.185292 0.171770 7 6 0 -4.592501 1.755663 0.120548 8 1 0 -3.069337 0.470565 0.988361 9 1 0 -2.935653 0.654375 -0.753418 10 1 0 -5.297546 0.949713 0.293970 11 1 0 -4.703297 2.474323 0.927838 12 6 0 -4.848088 2.417029 -1.201254 13 6 0 -5.892554 2.186893 -1.973523 14 1 0 -4.095503 3.120139 -1.517645 15 1 0 -6.013812 2.689714 -2.915268 16 1 0 -6.660010 1.485002 -1.699038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319591 0.000000 3 H 1.078593 2.071816 0.000000 4 H 2.095864 1.075451 3.043239 0.000000 5 H 2.091747 1.074346 2.406275 1.830654 0.000000 6 C 1.501802 2.508855 2.192728 2.773859 3.485337 7 C 2.528743 3.622706 2.788952 3.971566 4.474791 8 H 2.146500 3.184090 2.591985 3.468414 4.095885 9 H 2.137619 2.648773 3.072604 2.469298 3.719055 10 H 3.439169 4.546520 3.702057 4.788569 5.456091 11 H 2.638746 3.852829 2.452445 4.450452 4.517809 12 C 3.132060 3.833169 3.534019 4.000883 4.620703 13 C 4.423870 5.052042 4.845922 5.068130 5.852134 14 H 2.835567 3.246059 3.258495 3.442227 3.892948 15 H 5.090683 5.514631 5.543600 5.443808 6.231359 16 H 5.037028 5.803094 5.426807 5.811786 6.668849 6 7 8 9 10 6 C 0.000000 7 C 1.573081 0.000000 8 H 1.086748 2.173616 0.000000 9 H 1.083788 2.172969 1.756546 0.000000 10 H 2.186351 1.084767 2.382578 2.600535 0.000000 11 H 2.171823 1.086493 2.586220 3.043583 1.754810 12 C 2.522553 1.499963 3.427403 2.639111 2.142597 13 C 3.640300 2.502245 4.437240 3.546904 2.650693 14 H 2.745006 2.189172 3.788578 2.830068 3.072068 15 H 4.486055 3.479763 5.369625 4.276828 3.720194 16 H 4.008660 2.767443 4.598274 3.931281 2.472837 11 12 13 14 15 11 H 0.000000 12 C 2.134780 0.000000 13 C 3.148785 1.319193 0.000000 14 H 2.601323 1.077428 2.075612 0.000000 15 H 4.066117 2.090720 1.074437 2.412162 0.000000 16 H 3.421690 2.097504 1.075631 3.046846 1.829786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696246 0.140264 0.310177 2 6 0 -2.409815 -0.888694 -0.106220 3 1 0 -1.844046 0.511707 1.311950 4 1 0 -2.296744 -1.292709 -1.096462 5 1 0 -3.132805 -1.364109 0.530558 6 6 0 -0.659434 0.865213 -0.499068 7 6 0 0.712084 0.910248 0.270018 8 1 0 -0.968328 1.886979 -0.703027 9 1 0 -0.501866 0.366249 -1.448175 10 1 0 1.343628 1.676221 -0.167196 11 1 0 0.512225 1.191661 1.300227 12 6 0 1.381961 -0.430867 0.219372 13 6 0 2.635919 -0.637881 -0.134190 14 1 0 0.758717 -1.267485 0.488608 15 1 0 3.054937 -1.626983 -0.156883 16 1 0 3.287476 0.168773 -0.420136 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6785607 1.8141229 1.5968297 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 216.7781696681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000690 0.001677 -0.003026 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=4722884. 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) = -231.691476183 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.006735980 0.002388540 0.000312511 2 6 -0.003546559 -0.000389004 0.001470728 3 1 0.000189542 -0.001143908 -0.000301340 4 1 0.000101361 0.000746855 0.000476008 5 1 0.000011311 -0.000960328 -0.000607864 6 6 -0.012359405 0.000803845 -0.001828334 7 6 0.009859907 -0.006291795 0.002673250 8 1 0.002210432 0.002008532 0.000818028 9 1 0.001059808 -0.001280928 0.001026581 10 1 -0.000583587 0.001291914 -0.001322217 11 1 -0.000824815 -0.000029914 0.000149452 12 6 -0.005031756 0.002847171 -0.005330482 13 6 0.003590718 0.000148625 0.001352249 14 1 -0.001069401 -0.000241786 0.000810453 15 1 -0.000609433 -0.000690785 0.000611134 16 1 0.000265896 0.000792966 -0.000310157 ------------------------------------------------------------------- Cartesian Forces: Max 0.012359405 RMS 0.003124544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957062 RMS 0.001515031 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 6 7 8 9 DE= -8.50D-04 DEPred=-6.46D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 3.0190D+00 8.5556D-01 Trust test= 1.32D+00 RLast= 2.85D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00279 0.01000 0.01485 0.01704 Eigenvalues --- 0.02999 0.03077 0.03113 0.03294 0.04481 Eigenvalues --- 0.04545 0.05674 0.05850 0.08860 0.09933 Eigenvalues --- 0.12996 0.13422 0.15439 0.15976 0.16001 Eigenvalues --- 0.16011 0.16082 0.16268 0.19803 0.22001 Eigenvalues --- 0.22389 0.27015 0.28166 0.29350 0.31604 Eigenvalues --- 0.31849 0.31921 0.32327 0.33582 0.33869 Eigenvalues --- 0.33875 0.33878 0.34007 0.34315 0.38853 Eigenvalues --- 0.60487 0.62423 RFO step: Lambda=-6.05913925D-04 EMin= 1.59345711D-03 Quartic linear search produced a step of 0.50039. Iteration 1 RMS(Cart)= 0.05050373 RMS(Int)= 0.00155460 Iteration 2 RMS(Cart)= 0.00197516 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49367 -0.00360 -0.00392 -0.00014 -0.00405 2.48961 R2 2.03825 -0.00095 -0.00396 -0.00010 -0.00406 2.03418 R3 2.83799 0.00295 0.00806 0.00037 0.00843 2.84643 R4 2.03231 -0.00079 -0.00176 -0.00071 -0.00247 2.02984 R5 2.03022 -0.00083 -0.00186 -0.00156 -0.00342 2.02680 R6 2.97269 -0.00596 -0.00081 -0.01383 -0.01464 2.95805 R7 2.05366 -0.00059 -0.00315 -0.00123 -0.00439 2.04927 R8 2.04806 -0.00006 -0.00329 -0.00004 -0.00333 2.04474 R9 2.04991 -0.00079 -0.00273 -0.00113 -0.00386 2.04606 R10 2.05317 0.00018 -0.00345 -0.00019 -0.00364 2.04953 R11 2.83452 0.00427 0.00783 0.00491 0.01273 2.84725 R12 2.49291 -0.00358 -0.00401 -0.00027 -0.00427 2.48864 R13 2.03604 -0.00114 -0.00385 -0.00019 -0.00404 2.03201 R14 2.03039 -0.00079 -0.00173 -0.00156 -0.00330 2.02709 R15 2.03265 -0.00079 -0.00191 -0.00059 -0.00250 2.03015 A1 2.08003 0.00096 0.00521 0.00127 0.00644 2.08647 A2 2.18915 -0.00114 -0.00393 -0.00345 -0.00741 2.18173 A3 2.01400 0.00018 -0.00129 0.00226 0.00093 2.01493 A4 2.12542 0.00005 -0.00131 0.00087 -0.00050 2.12493 A5 2.11990 0.00073 0.00523 -0.00001 0.00516 2.12507 A6 2.03786 -0.00078 -0.00391 -0.00085 -0.00481 2.03305 A7 1.93082 0.00331 0.00357 -0.00023 0.00335 1.93416 A8 1.93773 -0.00293 -0.00493 -0.00361 -0.00857 1.92916 A9 1.92839 -0.00107 -0.00364 -0.00088 -0.00456 1.92383 A10 1.88879 0.00071 0.00272 0.00027 0.00300 1.89179 A11 1.89080 -0.00024 0.00150 0.00624 0.00774 1.89854 A12 1.88581 0.00024 0.00103 -0.00156 -0.00061 1.88520 A13 1.90790 -0.00032 0.00457 -0.00399 0.00060 1.90851 A14 1.88664 -0.00027 0.00364 0.00262 0.00624 1.89288 A15 1.92545 0.00374 0.00350 0.00526 0.00877 1.93422 A16 1.88217 0.00029 0.00133 -0.00224 -0.00103 1.88114 A17 1.93663 -0.00191 -0.01190 0.00388 -0.00804 1.92859 A18 1.92383 -0.00158 -0.00063 -0.00573 -0.00646 1.91738 A19 2.18202 -0.00021 -0.00639 -0.00085 -0.00728 2.17474 A20 2.01251 -0.00006 -0.00019 0.00270 0.00248 2.01499 A21 2.08860 0.00028 0.00664 -0.00175 0.00486 2.09345 A22 2.11861 0.00084 0.00476 0.00047 0.00521 2.12382 A23 2.12864 -0.00012 -0.00031 0.00031 -0.00002 2.12862 A24 2.03591 -0.00072 -0.00446 -0.00070 -0.00517 2.03074 D1 3.14130 0.00012 0.00334 -0.02248 -0.01915 3.12215 D2 -0.00114 0.00022 -0.00096 0.00152 0.00055 -0.00059 D3 -0.00553 0.00008 0.00102 -0.00341 -0.00239 -0.00792 D4 3.13521 0.00018 -0.00328 0.02058 0.01731 -3.13066 D5 -2.19199 0.00052 0.04138 0.05471 0.09610 -2.09589 D6 1.99382 -0.00064 0.03881 0.05691 0.09576 2.08959 D7 -0.09821 0.00168 0.04322 0.06179 0.10498 0.00677 D8 0.94453 0.00049 0.03914 0.07313 0.11227 1.05680 D9 -1.15284 -0.00067 0.03657 0.07533 0.11193 -1.04091 D10 3.03832 0.00165 0.04098 0.08021 0.12115 -3.12372 D11 -2.84038 0.00000 0.00720 -0.01418 -0.00698 -2.84736 D12 -0.79601 0.00002 0.01322 -0.01757 -0.00436 -0.80037 D13 1.30868 0.00016 0.01675 -0.01980 -0.00303 1.30564 D14 -0.71397 -0.00111 0.00507 -0.01861 -0.01355 -0.72752 D15 1.33040 -0.00109 0.01109 -0.02200 -0.01093 1.31947 D16 -2.84810 -0.00094 0.01462 -0.02423 -0.00960 -2.85770 D17 1.32662 -0.00057 0.00853 -0.01695 -0.00843 1.31819 D18 -2.91219 -0.00055 0.01455 -0.02035 -0.00581 -2.91800 D19 -0.80750 -0.00041 0.01808 -0.02258 -0.00448 -0.81199 D20 2.26943 -0.00041 0.03740 -0.05783 -0.02044 2.24899 D21 -0.86041 -0.00043 0.03328 -0.06776 -0.03448 -0.89488 D22 0.15229 -0.00126 0.03717 -0.05892 -0.02170 0.13059 D23 -2.97754 -0.00128 0.03305 -0.06885 -0.03574 -3.01328 D24 -1.93151 0.00062 0.04368 -0.05489 -0.01127 -1.94277 D25 1.22185 0.00060 0.03956 -0.06482 -0.02531 1.19654 D26 -3.13340 -0.00008 -0.00427 -0.01045 -0.01473 3.13505 D27 0.00048 0.00025 -0.00625 0.00342 -0.00285 -0.00237 D28 -0.00405 -0.00006 -0.00005 -0.00009 -0.00012 -0.00417 D29 3.12984 0.00027 -0.00203 0.01378 0.01176 -3.14158 Item Value Threshold Converged? Maximum Force 0.005957 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.193218 0.001800 NO RMS Displacement 0.050486 0.001200 NO Predicted change in Energy=-4.278677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124777 2.281434 0.380244 2 6 0 -1.138936 2.549566 -0.451553 3 1 0 -2.238775 2.868672 1.275165 4 1 0 -0.981685 1.975242 -1.345540 5 1 0 -0.441041 3.341880 -0.263096 6 6 0 -3.136052 1.180541 0.195336 7 6 0 -4.586605 1.764224 0.121339 8 1 0 -3.090933 0.479873 1.021780 9 1 0 -2.932994 0.635389 -0.717001 10 1 0 -5.302237 0.968902 0.287566 11 1 0 -4.706014 2.489296 0.919022 12 6 0 -4.831094 2.424096 -1.210931 13 6 0 -5.863779 2.176617 -1.989791 14 1 0 -4.090915 3.143133 -1.513207 15 1 0 -5.994807 2.679087 -2.928420 16 1 0 -6.622032 1.465045 -1.719871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317446 0.000000 3 H 1.076442 2.071963 0.000000 4 H 2.092545 1.074146 3.040821 0.000000 5 H 2.091268 1.072537 2.412887 1.825289 0.000000 6 C 1.506265 2.506226 2.195660 2.765348 3.484915 7 C 2.528861 3.582093 2.839617 3.897655 4.452246 8 H 2.142579 3.203846 2.548870 3.505604 4.106570 9 H 2.136966 2.636888 3.072168 2.449056 3.706879 10 H 3.439125 4.514186 3.737550 4.727254 5.437415 11 H 2.645047 3.821799 2.521513 4.388977 4.507138 12 C 3.142665 3.771528 3.619176 3.877826 4.584025 13 C 4.428114 4.982912 4.927426 4.928535 5.809079 14 H 2.862409 3.192743 3.358686 3.325566 3.863141 15 H 5.107105 5.452625 5.640376 5.303988 6.195769 16 H 5.030137 5.731418 5.491207 5.675732 6.621884 6 7 8 9 10 6 C 0.000000 7 C 1.565332 0.000000 8 H 1.084427 2.167346 0.000000 9 H 1.082027 2.170602 1.752853 0.000000 10 H 2.178452 1.082727 2.380775 2.594937 0.000000 11 H 2.168257 1.084567 2.580082 3.042555 1.750947 12 C 2.529265 1.506701 3.434117 2.654472 2.141275 13 C 3.634205 2.501622 4.431386 3.547517 2.638230 14 H 2.771760 2.195186 3.810391 2.874631 3.072030 15 H 4.491767 3.481528 5.373370 4.294388 3.707688 16 H 3.987608 2.760892 4.577759 3.911915 2.453124 11 12 13 14 15 11 H 0.000000 12 C 2.134619 0.000000 13 C 3.146329 1.316931 0.000000 14 H 2.592603 1.075291 2.074689 0.000000 15 H 4.061997 2.090219 1.072692 2.417224 0.000000 16 H 3.418183 2.094340 1.074309 3.043887 1.824253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714656 0.153656 0.295821 2 6 0 -2.351920 -0.928080 -0.103435 3 1 0 -1.946709 0.582664 1.255421 4 1 0 -2.161107 -1.375372 -1.061197 5 1 0 -3.100621 -1.398551 0.503557 6 6 0 -0.662720 0.880235 -0.500639 7 6 0 0.697207 0.913635 0.273795 8 1 0 -0.970846 1.901604 -0.695175 9 1 0 -0.509326 0.389866 -1.452895 10 1 0 1.337153 1.673012 -0.157614 11 1 0 0.499419 1.192762 1.302995 12 6 0 1.372101 -0.432726 0.229304 13 6 0 2.622033 -0.631077 -0.134887 14 1 0 0.760200 -1.266314 0.524193 15 1 0 3.057579 -1.611328 -0.143629 16 1 0 3.261990 0.177801 -0.435405 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5174313 1.8456333 1.6117001 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 217.0768981354 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002566 0.002085 -0.003636 Ang= 0.56 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=4722842. 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) = -231.692020201 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.003903729 -0.001736433 0.000540524 2 6 -0.000935311 -0.000884423 0.001084908 3 1 -0.000580752 0.000505499 0.000166171 4 1 -0.000166460 0.000283627 -0.000540704 5 1 0.000165280 0.000783004 -0.000342866 6 6 -0.007621882 0.003632826 -0.001494918 7 6 0.006906268 -0.003662996 -0.001378131 8 1 0.001902764 0.000661273 0.001789388 9 1 0.000458766 -0.001583874 -0.000303041 10 1 -0.001453411 0.000006689 -0.000888850 11 1 -0.000522931 0.000758325 0.001315602 12 6 -0.003283606 0.001142376 0.000044132 13 6 0.001311152 0.000161694 0.000502238 14 1 0.000177005 0.000194621 0.000208912 15 1 -0.000038419 -0.000060475 -0.000721771 16 1 -0.000222193 -0.000201734 0.000018409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621882 RMS 0.001989904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240159 RMS 0.000881697 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.44D-04 DEPred=-4.28D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 3.0190D+00 8.2857D-01 Trust test= 1.27D+00 RLast= 2.76D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00289 0.00884 0.01485 0.01826 Eigenvalues --- 0.02999 0.03075 0.03127 0.03560 0.04312 Eigenvalues --- 0.04588 0.05654 0.05799 0.08283 0.09151 Eigenvalues --- 0.12869 0.13184 0.15171 0.15972 0.16001 Eigenvalues --- 0.16011 0.16095 0.16236 0.18685 0.22000 Eigenvalues --- 0.22370 0.24676 0.27166 0.28287 0.31523 Eigenvalues --- 0.31822 0.31873 0.32310 0.33070 0.33870 Eigenvalues --- 0.33875 0.33878 0.33887 0.34418 0.42367 Eigenvalues --- 0.60489 0.63896 RFO step: Lambda=-4.02752834D-04 EMin= 1.89084728D-03 Quartic linear search produced a step of 0.47853. Iteration 1 RMS(Cart)= 0.03236856 RMS(Int)= 0.00046120 Iteration 2 RMS(Cart)= 0.00057855 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48961 -0.00079 -0.00194 -0.00199 -0.00393 2.48568 R2 2.03418 0.00048 -0.00194 -0.00092 -0.00287 2.03131 R3 2.84643 0.00095 0.00404 0.00797 0.01201 2.85844 R4 2.02984 0.00027 -0.00118 -0.00033 -0.00151 2.02833 R5 2.02680 0.00063 -0.00164 0.00009 -0.00155 2.02525 R6 2.95805 -0.00324 -0.00701 -0.00924 -0.01624 2.94181 R7 2.04927 0.00102 -0.00210 0.00029 -0.00181 2.04746 R8 2.04474 0.00114 -0.00159 0.00011 -0.00149 2.04325 R9 2.04606 0.00082 -0.00184 0.00038 -0.00147 2.04459 R10 2.04953 0.00153 -0.00174 0.00087 -0.00087 2.04867 R11 2.84725 0.00083 0.00609 0.00463 0.01072 2.85798 R12 2.48864 -0.00069 -0.00205 -0.00201 -0.00405 2.48458 R13 2.03201 0.00019 -0.00193 -0.00123 -0.00317 2.02884 R14 2.02709 0.00061 -0.00158 -0.00014 -0.00172 2.02538 R15 2.03015 0.00030 -0.00120 -0.00022 -0.00141 2.02874 A1 2.08647 0.00021 0.00308 0.00069 0.00370 2.09017 A2 2.18173 0.00006 -0.00355 -0.00074 -0.00436 2.17738 A3 2.01493 -0.00026 0.00045 0.00030 0.00068 2.01561 A4 2.12493 0.00008 -0.00024 -0.00020 -0.00050 2.12443 A5 2.12507 0.00017 0.00247 0.00220 0.00461 2.12968 A6 2.03305 -0.00023 -0.00230 -0.00161 -0.00397 2.02908 A7 1.93416 0.00264 0.00160 0.00958 0.01117 1.94533 A8 1.92916 -0.00233 -0.00410 -0.01092 -0.01504 1.91412 A9 1.92383 -0.00060 -0.00218 0.00019 -0.00211 1.92172 A10 1.89179 0.00052 0.00144 0.00003 0.00152 1.89330 A11 1.89854 -0.00050 0.00371 0.00241 0.00608 1.90463 A12 1.88520 0.00025 -0.00029 -0.00138 -0.00175 1.88345 A13 1.90851 0.00009 0.00029 0.00301 0.00335 1.91186 A14 1.89288 -0.00038 0.00299 0.00204 0.00503 1.89791 A15 1.93422 0.00235 0.00419 0.00740 0.01159 1.94581 A16 1.88114 0.00017 -0.00049 -0.00172 -0.00230 1.87885 A17 1.92859 -0.00134 -0.00385 -0.00934 -0.01323 1.91535 A18 1.91738 -0.00093 -0.00309 -0.00142 -0.00461 1.91276 A19 2.17474 0.00071 -0.00348 -0.00186 -0.00535 2.16939 A20 2.01499 -0.00059 0.00119 0.00098 0.00215 2.01714 A21 2.09345 -0.00012 0.00232 0.00090 0.00320 2.09666 A22 2.12382 0.00020 0.00249 0.00133 0.00381 2.12763 A23 2.12862 -0.00005 -0.00001 0.00020 0.00018 2.12880 A24 2.03074 -0.00015 -0.00248 -0.00150 -0.00399 2.02675 D1 3.12215 0.00080 -0.00916 0.02390 0.01474 3.13689 D2 -0.00059 -0.00017 0.00026 -0.00187 -0.00161 -0.00220 D3 -0.00792 0.00015 -0.00114 -0.00452 -0.00567 -0.01359 D4 -3.13066 -0.00082 0.00828 -0.03030 -0.02202 3.13050 D5 -2.09589 0.00054 0.04599 -0.01271 0.03325 -2.06264 D6 2.08959 -0.00031 0.04583 -0.01184 0.03404 2.12362 D7 0.00677 0.00124 0.05024 -0.00334 0.04686 0.05363 D8 1.05680 -0.00009 0.05372 -0.04010 0.01360 1.07040 D9 -1.04091 -0.00094 0.05356 -0.03923 0.01439 -1.02652 D10 -3.12372 0.00061 0.05797 -0.03072 0.02721 -3.09651 D11 -2.84736 -0.00002 -0.00334 -0.03332 -0.03663 -2.88399 D12 -0.80037 0.00001 -0.00208 -0.03254 -0.03463 -0.83500 D13 1.30564 0.00007 -0.00145 -0.02844 -0.02986 1.27578 D14 -0.72752 -0.00092 -0.00649 -0.04085 -0.04732 -0.77485 D15 1.31947 -0.00089 -0.00523 -0.04007 -0.04533 1.27414 D16 -2.85770 -0.00084 -0.00459 -0.03598 -0.04056 -2.89825 D17 1.31819 -0.00061 -0.00404 -0.04115 -0.04520 1.27299 D18 -2.91800 -0.00058 -0.00278 -0.04038 -0.04320 -2.96120 D19 -0.81199 -0.00052 -0.00214 -0.03628 -0.03843 -0.85042 D20 2.24899 -0.00034 -0.00978 -0.02379 -0.03358 2.21541 D21 -0.89488 0.00001 -0.01650 -0.01391 -0.03042 -0.92530 D22 0.13059 -0.00112 -0.01038 -0.02625 -0.03657 0.09403 D23 -3.01328 -0.00077 -0.01710 -0.01637 -0.03341 -3.04669 D24 -1.94277 0.00008 -0.00539 -0.01747 -0.02292 -1.96569 D25 1.19654 0.00042 -0.01211 -0.00760 -0.01976 1.17678 D26 3.13505 0.00049 -0.00705 0.01154 0.00448 3.13953 D27 -0.00237 0.00016 -0.00136 0.00265 0.00129 -0.00108 D28 -0.00417 0.00013 -0.00006 0.00124 0.00119 -0.00298 D29 -3.14158 -0.00020 0.00563 -0.00764 -0.00201 3.13959 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.098023 0.001800 NO RMS Displacement 0.032402 0.001200 NO Predicted change in Energy=-2.698390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116165 2.276419 0.384419 2 6 0 -1.150809 2.541566 -0.468796 3 1 0 -2.216095 2.866583 1.277269 4 1 0 -1.019370 1.969984 -1.367732 5 1 0 -0.450995 3.336756 -0.305964 6 6 0 -3.144028 1.180440 0.210221 7 6 0 -4.586236 1.760396 0.125845 8 1 0 -3.096611 0.498936 1.051178 9 1 0 -2.936296 0.615369 -0.687902 10 1 0 -5.305287 0.963712 0.263242 11 1 0 -4.723969 2.470388 0.933453 12 6 0 -4.830810 2.446309 -1.199669 13 6 0 -5.840612 2.177662 -1.997660 14 1 0 -4.111772 3.195005 -1.473693 15 1 0 -5.978156 2.689537 -2.929210 16 1 0 -6.575467 1.433936 -1.753956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315368 0.000000 3 H 1.074924 2.071042 0.000000 4 H 2.089712 1.073345 3.038433 0.000000 5 H 2.091348 1.071718 2.417285 1.821666 0.000000 6 C 1.512620 2.507320 2.200621 2.761791 3.488349 7 C 2.536610 3.572952 2.857795 3.872626 4.446525 8 H 2.136653 3.204498 2.536174 3.511416 4.110273 9 H 2.140461 2.635566 3.073850 2.443718 3.705205 10 H 3.450852 4.503908 3.767263 4.694864 5.433183 11 H 2.672022 3.839119 2.562149 4.389750 4.532665 12 C 3.147617 3.753086 3.626098 3.844764 4.557892 13 C 4.422166 4.946120 4.933244 4.866653 5.766567 14 H 2.877295 3.194386 3.356970 3.327891 3.845123 15 H 5.105465 5.420222 5.646141 5.248383 6.152220 16 H 5.016751 5.683783 5.499538 5.595241 6.574690 6 7 8 9 10 6 C 0.000000 7 C 1.556737 0.000000 8 H 1.083469 2.160210 0.000000 9 H 1.081241 2.166927 1.750331 0.000000 10 H 2.172745 1.081951 2.390630 2.576458 0.000000 11 H 2.164080 1.084107 2.559058 3.043955 1.748481 12 C 2.536818 1.512376 3.444709 2.683921 2.136196 13 C 3.625018 2.501369 4.432052 3.548419 2.621436 14 H 2.798315 2.200396 3.830707 2.941723 3.069216 15 H 4.490621 3.483404 5.380104 4.310284 3.690931 16 H 3.961946 2.756314 4.565681 3.879444 2.429723 11 12 13 14 15 11 H 0.000000 12 C 2.135932 0.000000 13 C 3.150239 1.314785 0.000000 14 H 2.587316 1.073615 2.073262 0.000000 15 H 4.067084 2.089706 1.071783 2.420209 0.000000 16 H 3.424097 2.091879 1.073561 3.041332 1.820587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722480 0.152025 0.292712 2 6 0 -2.330024 -0.941377 -0.114171 3 1 0 -1.967338 0.573376 1.250819 4 1 0 -2.113083 -1.386442 -1.066495 5 1 0 -3.069444 -1.436421 0.483131 6 6 0 -0.662070 0.892153 -0.491991 7 6 0 0.694583 0.921261 0.270949 8 1 0 -0.981473 1.913139 -0.663674 9 1 0 -0.516903 0.422685 -1.455115 10 1 0 1.345266 1.661241 -0.175881 11 1 0 0.511138 1.221206 1.296458 12 6 0 1.370273 -0.431641 0.251380 13 6 0 2.606593 -0.636608 -0.146317 14 1 0 0.769868 -1.254488 0.590623 15 1 0 3.048338 -1.613114 -0.142436 16 1 0 3.232377 0.163935 -0.492808 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3968819 1.8617643 1.6194286 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 217.1583580582 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= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000716 0.000205 -0.001069 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722844. 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) = -231.692349700 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.001821280 -0.002918318 -0.000864631 2 6 0.000332238 -0.000001767 -0.000933425 3 1 -0.000415696 0.000743978 0.001301015 4 1 0.000017055 -0.000387766 -0.000882639 5 1 0.000875984 0.000879646 0.000582425 6 6 -0.001448635 0.003984377 0.000125330 7 6 0.002979959 0.000022702 -0.003913326 8 1 0.000941026 -0.000572199 0.002049066 9 1 0.000325063 -0.001424484 -0.001056112 10 1 -0.001182874 -0.001038718 -0.000045647 11 1 -0.000200083 0.001011954 0.001747996 12 6 -0.000236398 -0.000736335 0.003888436 13 6 -0.000611327 -0.000496771 -0.000989217 14 1 0.000936769 0.000907996 -0.000142311 15 1 0.000109429 0.000691137 -0.001193528 16 1 -0.000601230 -0.000665434 0.000326568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984377 RMS 0.001429614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070075 RMS 0.000814214 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.29D-04 DEPred=-2.70D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.0190D+00 5.0237D-01 Trust test= 1.22D+00 RLast= 1.67D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00285 0.00593 0.01505 0.01840 Eigenvalues --- 0.03030 0.03088 0.03120 0.03655 0.04336 Eigenvalues --- 0.04498 0.05622 0.05754 0.08901 0.09189 Eigenvalues --- 0.12873 0.13289 0.15582 0.15982 0.16001 Eigenvalues --- 0.16011 0.16122 0.16216 0.20222 0.22004 Eigenvalues --- 0.22394 0.24457 0.27265 0.28299 0.31694 Eigenvalues --- 0.31809 0.31868 0.32356 0.32945 0.33870 Eigenvalues --- 0.33875 0.33877 0.33883 0.34621 0.44120 Eigenvalues --- 0.60486 0.73390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.56455506D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31304 -0.31304 Iteration 1 RMS(Cart)= 0.05824406 RMS(Int)= 0.00112238 Iteration 2 RMS(Cart)= 0.00158695 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48568 0.00180 -0.00123 0.00133 0.00010 2.48578 R2 2.03131 0.00153 -0.00090 0.00190 0.00100 2.03231 R3 2.85844 -0.00200 0.00376 -0.00438 -0.00062 2.85782 R4 2.02833 0.00095 -0.00047 0.00079 0.00032 2.02865 R5 2.02525 0.00131 -0.00048 0.00129 0.00080 2.02606 R6 2.94181 -0.00120 -0.00508 -0.00311 -0.00819 2.93361 R7 2.04746 0.00199 -0.00057 0.00298 0.00241 2.04987 R8 2.04325 0.00168 -0.00047 0.00148 0.00101 2.04426 R9 2.04459 0.00155 -0.00046 0.00161 0.00115 2.04574 R10 2.04867 0.00199 -0.00027 0.00249 0.00222 2.05089 R11 2.85798 -0.00173 0.00336 -0.00491 -0.00155 2.85643 R12 2.48458 0.00207 -0.00127 0.00166 0.00039 2.48497 R13 2.02884 0.00130 -0.00099 0.00145 0.00046 2.02929 R14 2.02538 0.00135 -0.00054 0.00134 0.00080 2.02618 R15 2.02874 0.00095 -0.00044 0.00082 0.00037 2.02911 A1 2.09017 -0.00004 0.00116 -0.00023 0.00090 2.09107 A2 2.17738 0.00065 -0.00136 0.00243 0.00103 2.17841 A3 2.01561 -0.00060 0.00021 -0.00208 -0.00190 2.01371 A4 2.12443 0.00022 -0.00016 0.00065 0.00048 2.12491 A5 2.12968 -0.00041 0.00144 -0.00174 -0.00031 2.12937 A6 2.02908 0.00020 -0.00124 0.00107 -0.00019 2.02888 A7 1.94533 0.00023 0.00350 0.00036 0.00385 1.94918 A8 1.91412 -0.00066 -0.00471 -0.00146 -0.00617 1.90795 A9 1.92172 -0.00006 -0.00066 -0.00059 -0.00129 1.92043 A10 1.89330 0.00053 0.00047 0.00107 0.00157 1.89487 A11 1.90463 -0.00003 0.00190 0.00088 0.00277 1.90740 A12 1.88345 -0.00001 -0.00055 -0.00025 -0.00082 1.88263 A13 1.91186 -0.00006 0.00105 -0.00066 0.00041 1.91227 A14 1.89791 -0.00011 0.00157 -0.00061 0.00097 1.89887 A15 1.94581 0.00030 0.00363 -0.00006 0.00357 1.94937 A16 1.87885 0.00000 -0.00072 -0.00063 -0.00138 1.87747 A17 1.91535 0.00006 -0.00414 0.00150 -0.00265 1.91270 A18 1.91276 -0.00020 -0.00144 0.00042 -0.00106 1.91170 A19 2.16939 0.00117 -0.00168 0.00231 0.00063 2.17002 A20 2.01714 -0.00078 0.00067 -0.00132 -0.00065 2.01648 A21 2.09666 -0.00039 0.00100 -0.00100 0.00000 2.09665 A22 2.12763 -0.00026 0.00119 -0.00129 -0.00010 2.12753 A23 2.12880 0.00001 0.00006 0.00006 0.00012 2.12892 A24 2.02675 0.00025 -0.00125 0.00123 -0.00002 2.02673 D1 3.13689 0.00016 0.00461 -0.00706 -0.00244 3.13445 D2 -0.00220 0.00023 -0.00050 0.00375 0.00325 0.00105 D3 -0.01359 0.00014 -0.00177 0.01064 0.00887 -0.00472 D4 3.13050 0.00021 -0.00689 0.02145 0.01456 -3.13812 D5 -2.06264 0.00020 0.01041 0.04988 0.06028 -2.00236 D6 2.12362 -0.00018 0.01066 0.04928 0.05996 2.18358 D7 0.05363 0.00027 0.01467 0.05083 0.06549 0.11912 D8 1.07040 0.00018 0.00426 0.06691 0.07116 1.14156 D9 -1.02652 -0.00019 0.00450 0.06631 0.07083 -0.95569 D10 -3.09651 0.00026 0.00852 0.06786 0.07636 -3.02015 D11 -2.88399 -0.00014 -0.01147 -0.03296 -0.04441 -2.92840 D12 -0.83500 -0.00023 -0.01084 -0.03444 -0.04528 -0.88028 D13 1.27578 -0.00037 -0.00935 -0.03436 -0.04370 1.23209 D14 -0.77485 -0.00046 -0.01481 -0.03384 -0.04865 -0.82349 D15 1.27414 -0.00055 -0.01419 -0.03532 -0.04952 1.22463 D16 -2.89825 -0.00069 -0.01270 -0.03525 -0.04794 -2.94619 D17 1.27299 -0.00019 -0.01415 -0.03304 -0.04720 1.22579 D18 -2.96120 -0.00029 -0.01352 -0.03453 -0.04807 -3.00927 D19 -0.85042 -0.00042 -0.01203 -0.03445 -0.04649 -0.89691 D20 2.21541 -0.00025 -0.01051 -0.05311 -0.06363 2.15178 D21 -0.92530 0.00000 -0.00952 -0.04710 -0.05662 -0.98193 D22 0.09403 -0.00042 -0.01145 -0.05326 -0.06469 0.02934 D23 -3.04669 -0.00016 -0.01046 -0.04725 -0.05769 -3.10437 D24 -1.96569 -0.00033 -0.00717 -0.05363 -0.06082 -2.02651 D25 1.17678 -0.00008 -0.00619 -0.04762 -0.05382 1.12296 D26 3.13953 0.00025 0.00140 0.00259 0.00399 -3.13966 D27 -0.00108 0.00015 0.00040 0.00442 0.00482 0.00374 D28 -0.00298 -0.00002 0.00037 -0.00369 -0.00331 -0.00629 D29 3.13959 -0.00012 -0.00063 -0.00185 -0.00248 3.13711 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.173461 0.001800 NO RMS Displacement 0.058596 0.001200 NO Predicted change in Energy=-1.611148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118510 2.266804 0.379135 2 6 0 -1.193428 2.543978 -0.514019 3 1 0 -2.168377 2.834651 1.291088 4 1 0 -1.111161 1.993060 -1.431708 5 1 0 -0.475499 3.326109 -0.364551 6 6 0 -3.157739 1.177483 0.236274 7 6 0 -4.592702 1.762468 0.143395 8 1 0 -3.108152 0.519126 1.096961 9 1 0 -2.955329 0.585683 -0.646361 10 1 0 -5.316971 0.966204 0.258848 11 1 0 -4.739571 2.460133 0.961642 12 6 0 -4.823306 2.470516 -1.172010 13 6 0 -5.786135 2.171686 -2.016319 14 1 0 -4.131152 3.259004 -1.400875 15 1 0 -5.912869 2.699435 -2.941007 16 1 0 -6.491775 1.386658 -1.819448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315419 0.000000 3 H 1.075451 2.072059 0.000000 4 H 2.090177 1.073514 3.039671 0.000000 5 H 2.091574 1.072143 2.418369 1.822062 0.000000 6 C 1.512291 2.507741 2.199471 2.763297 3.488838 7 C 2.536050 3.549368 2.888620 3.828217 4.433321 8 H 2.132848 3.218920 2.506495 3.543250 4.116555 9 H 2.139644 2.637561 3.070970 2.449170 3.706603 10 H 3.454877 4.482220 3.803979 4.647714 5.421958 11 H 2.691960 3.841841 2.619129 4.371686 4.548737 12 C 3.124655 3.689765 3.639793 3.751723 4.504159 13 C 4.381634 4.846490 4.946376 4.714770 5.680130 14 H 2.864197 3.150873 3.358456 3.274738 3.800299 15 H 5.060402 5.309196 5.652445 5.082651 6.049449 16 H 4.973316 5.578174 5.519410 5.428543 6.486430 6 7 8 9 10 6 C 0.000000 7 C 1.552402 0.000000 8 H 1.084747 2.158489 0.000000 9 H 1.081777 2.165531 1.751273 0.000000 10 H 2.169661 1.082558 2.404411 2.557646 0.000000 11 H 2.161838 1.085282 2.539163 3.046762 1.749038 12 C 2.535608 1.511556 3.449334 2.705224 2.134014 13 C 3.601539 2.501221 4.426631 3.522166 2.617191 14 H 2.821439 2.199413 3.846121 3.016371 3.068840 15 H 4.472381 3.483430 5.378231 4.298882 3.687582 16 H 3.922441 2.756894 4.550490 3.811055 2.424100 11 12 13 14 15 11 H 0.000000 12 C 2.135320 0.000000 13 C 3.169661 1.314990 0.000000 14 H 2.567072 1.073856 2.073644 0.000000 15 H 4.082226 2.090192 1.072207 2.420669 0.000000 16 H 3.457894 2.092299 1.073758 3.041944 1.821102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719236 0.150134 0.277575 2 6 0 -2.270536 -0.976190 -0.119649 3 1 0 -2.019811 0.592592 1.210570 4 1 0 -1.998695 -1.441515 -1.048093 5 1 0 -3.020524 -1.477143 0.460054 6 6 0 -0.661473 0.911328 -0.489724 7 6 0 0.690134 0.941632 0.273289 8 1 0 -0.994446 1.932233 -0.643211 9 1 0 -0.512874 0.460968 -1.462008 10 1 0 1.351333 1.663420 -0.189063 11 1 0 0.509253 1.268619 1.292209 12 6 0 1.353602 -0.416447 0.288605 13 6 0 2.565110 -0.655154 -0.163573 14 1 0 0.763369 -1.215426 0.696556 15 1 0 2.997491 -1.635899 -0.135031 16 1 0 3.179298 0.120338 -0.581114 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1300169 1.9150261 1.6485492 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 217.6136462377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003123 0.001049 -0.001930 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722957. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692541776 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.001275713 -0.002852076 0.000305944 2 6 0.000697544 -0.000096595 -0.000649823 3 1 -0.000383506 0.000968006 0.000748177 4 1 0.000001481 -0.000451436 -0.000674953 5 1 0.000367954 0.001001428 0.000267064 6 6 0.000748102 0.002540061 -0.000012500 7 6 0.000347624 0.001056544 -0.002741197 8 1 0.000503293 -0.000323493 0.001134247 9 1 -0.000167118 -0.000995735 -0.000990054 10 1 -0.000718843 -0.001026774 0.000125715 11 1 -0.000021932 0.000552414 0.001188564 12 6 0.000348171 -0.000776582 0.002976929 13 6 -0.000661133 -0.000292069 -0.000877771 14 1 0.000563724 0.000712896 -0.000193593 15 1 0.000162373 0.000557221 -0.000897284 16 1 -0.000512021 -0.000573811 0.000290536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976929 RMS 0.001026312 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 0.001763390 RMS 0.000599974 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.92D-04 DEPred=-1.61D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.0190D+00 7.8852D-01 Trust test= 1.19D+00 RLast= 2.63D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00241 0.00432 0.01518 0.01846 Eigenvalues --- 0.03062 0.03108 0.03139 0.03679 0.04295 Eigenvalues --- 0.04443 0.05607 0.05733 0.09175 0.09452 Eigenvalues --- 0.12779 0.13332 0.15736 0.15985 0.16001 Eigenvalues --- 0.16011 0.16119 0.16227 0.20545 0.22002 Eigenvalues --- 0.22399 0.24023 0.27563 0.28356 0.31676 Eigenvalues --- 0.31854 0.31921 0.32385 0.32884 0.33874 Eigenvalues --- 0.33874 0.33877 0.33887 0.34622 0.41902 Eigenvalues --- 0.60484 0.71961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.18946301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12345 0.11682 -0.24026 Iteration 1 RMS(Cart)= 0.03947899 RMS(Int)= 0.00071587 Iteration 2 RMS(Cart)= 0.00091496 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48578 0.00156 -0.00093 0.00111 0.00018 2.48596 R2 2.03231 0.00116 -0.00057 0.00177 0.00121 2.03352 R3 2.85782 -0.00144 0.00281 -0.00236 0.00044 2.85826 R4 2.02865 0.00081 -0.00032 0.00104 0.00071 2.02936 R5 2.02606 0.00101 -0.00027 0.00128 0.00101 2.02707 R6 2.93361 0.00054 -0.00491 0.00045 -0.00446 2.92915 R7 2.04987 0.00112 -0.00014 0.00160 0.00146 2.05134 R8 2.04426 0.00132 -0.00023 0.00218 0.00195 2.04621 R9 2.04574 0.00125 -0.00021 0.00184 0.00163 2.04737 R10 2.05089 0.00125 0.00007 0.00193 0.00200 2.05288 R11 2.85643 -0.00129 0.00239 -0.00214 0.00024 2.85667 R12 2.48497 0.00176 -0.00093 0.00145 0.00052 2.48549 R13 2.02929 0.00093 -0.00070 0.00124 0.00054 2.02983 R14 2.02618 0.00103 -0.00031 0.00131 0.00100 2.02718 R15 2.02911 0.00081 -0.00029 0.00103 0.00074 2.02985 A1 2.09107 -0.00022 0.00100 -0.00169 -0.00070 2.09037 A2 2.17841 0.00043 -0.00092 0.00150 0.00057 2.17898 A3 2.01371 -0.00021 -0.00007 0.00020 0.00012 2.01383 A4 2.12491 0.00010 -0.00006 0.00047 0.00041 2.12531 A5 2.12937 -0.00035 0.00107 -0.00180 -0.00074 2.12863 A6 2.02888 0.00025 -0.00098 0.00132 0.00034 2.02922 A7 1.94918 0.00014 0.00316 0.00256 0.00571 1.95489 A8 1.90795 -0.00038 -0.00437 -0.00372 -0.00809 1.89986 A9 1.92043 0.00023 -0.00067 0.00266 0.00193 1.92236 A10 1.89487 0.00017 0.00056 -0.00039 0.00020 1.89507 A11 1.90740 -0.00022 0.00180 -0.00056 0.00121 1.90862 A12 1.88263 0.00005 -0.00052 -0.00071 -0.00126 1.88137 A13 1.91227 -0.00021 0.00086 -0.00279 -0.00192 1.91034 A14 1.89887 -0.00018 0.00133 -0.00154 -0.00022 1.89865 A15 1.94937 0.00011 0.00322 0.00192 0.00514 1.95451 A16 1.87747 0.00003 -0.00072 -0.00101 -0.00176 1.87571 A17 1.91270 0.00022 -0.00351 0.00157 -0.00195 1.91076 A18 1.91170 0.00002 -0.00124 0.00174 0.00046 1.91216 A19 2.17002 0.00077 -0.00121 0.00251 0.00130 2.17132 A20 2.01648 -0.00037 0.00044 0.00013 0.00056 2.01705 A21 2.09665 -0.00040 0.00077 -0.00264 -0.00188 2.09478 A22 2.12753 -0.00025 0.00090 -0.00121 -0.00031 2.12722 A23 2.12892 -0.00001 0.00006 -0.00021 -0.00016 2.12877 A24 2.02673 0.00026 -0.00096 0.00142 0.00046 2.02719 D1 3.13445 0.00018 0.00324 0.00052 0.00376 3.13822 D2 0.00105 -0.00009 0.00001 0.00194 0.00195 0.00300 D3 -0.00472 -0.00017 -0.00027 -0.00443 -0.00470 -0.00942 D4 -3.13812 -0.00044 -0.00349 -0.00302 -0.00651 3.13856 D5 -2.00236 0.00006 0.01543 -0.04547 -0.03006 -2.03242 D6 2.18358 0.00000 0.01558 -0.04416 -0.02855 2.15503 D7 0.11912 0.00004 0.01934 -0.04263 -0.02330 0.09582 D8 1.14156 -0.00027 0.01205 -0.05023 -0.03819 1.10337 D9 -0.95569 -0.00033 0.01220 -0.04891 -0.03668 -0.99237 D10 -3.02015 -0.00030 0.01596 -0.04739 -0.03143 -3.05158 D11 -2.92840 0.00010 -0.01428 -0.02451 -0.03878 -2.96718 D12 -0.88028 -0.00008 -0.01391 -0.02820 -0.04211 -0.92239 D13 1.23209 -0.00010 -0.01257 -0.02584 -0.03839 1.19369 D14 -0.82349 -0.00017 -0.01738 -0.02779 -0.04516 -0.86865 D15 1.22463 -0.00035 -0.01700 -0.03148 -0.04849 1.17614 D16 -2.94619 -0.00037 -0.01566 -0.02912 -0.04477 -2.99097 D17 1.22579 -0.00014 -0.01669 -0.02917 -0.04587 1.17992 D18 -3.00927 -0.00032 -0.01631 -0.03286 -0.04920 -3.05847 D19 -0.89691 -0.00034 -0.01497 -0.03050 -0.04549 -0.94239 D20 2.15178 -0.00012 -0.01592 -0.02157 -0.03750 2.11428 D21 -0.98193 0.00002 -0.01430 -0.02091 -0.03522 -1.01715 D22 0.02934 -0.00008 -0.01677 -0.02039 -0.03714 -0.00780 D23 -3.10437 0.00006 -0.01515 -0.01973 -0.03486 -3.13923 D24 -2.02651 -0.00026 -0.01301 -0.02110 -0.03413 -2.06064 D25 1.12296 -0.00012 -0.01139 -0.02044 -0.03185 1.09112 D26 -3.13966 0.00019 0.00157 0.00049 0.00205 -3.13761 D27 0.00374 0.00013 0.00090 0.00441 0.00531 0.00906 D28 -0.00629 0.00005 -0.00012 -0.00019 -0.00031 -0.00661 D29 3.13711 -0.00002 -0.00079 0.00374 0.00295 3.14006 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.115094 0.001800 NO RMS Displacement 0.039575 0.001200 NO Predicted change in Energy=-8.842023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123452 2.275601 0.360543 2 6 0 -1.186033 2.523434 -0.528500 3 1 0 -2.189913 2.878801 1.249196 4 1 0 -1.088370 1.940071 -1.424821 5 1 0 -0.473544 3.314440 -0.396943 6 6 0 -3.161523 1.182164 0.239958 7 6 0 -4.599599 1.753750 0.151338 8 1 0 -3.097721 0.540081 1.112891 9 1 0 -2.962650 0.573886 -0.633496 10 1 0 -5.315398 0.945770 0.244076 11 1 0 -4.759798 2.428914 0.987174 12 6 0 -4.836680 2.490657 -1.147103 13 6 0 -5.768494 2.176460 -2.020559 14 1 0 -4.175152 3.314647 -1.339970 15 1 0 -5.898718 2.726139 -2.932511 16 1 0 -6.445630 1.358183 -1.860228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315512 0.000000 3 H 1.076090 2.072260 0.000000 4 H 2.090813 1.073891 3.040555 0.000000 5 H 2.091691 1.072679 2.417742 1.823029 0.000000 6 C 1.512526 2.508404 2.200264 2.764756 3.489624 7 C 2.539173 3.564691 2.877085 3.853274 4.445301 8 H 2.127735 3.206618 2.512430 3.526676 4.106455 9 H 2.142009 2.639721 3.074782 2.450629 3.709750 10 H 3.459846 4.487488 3.809925 4.652055 5.428172 11 H 2.714128 3.883040 2.622091 4.419963 4.590415 12 C 3.111407 3.702832 3.591417 3.798697 4.503146 13 C 4.354975 4.831726 4.898042 4.723806 5.653992 14 H 2.860216 3.196769 3.291643 3.380071 3.819844 15 H 5.029893 5.294313 5.591529 5.102007 6.017285 16 H 4.945170 5.549295 5.485610 5.406331 6.452439 6 7 8 9 10 6 C 0.000000 7 C 1.550040 0.000000 8 H 1.085520 2.157131 0.000000 9 H 1.082809 2.165097 1.751928 0.000000 10 H 2.166812 1.083421 2.416094 2.538474 0.000000 11 H 2.160370 1.086339 2.519125 3.049170 1.749458 12 C 2.538157 1.511684 3.454894 2.729431 2.133360 13 C 3.590941 2.502426 4.430493 3.516383 2.616957 14 H 2.840968 2.200126 3.856890 3.079129 3.069355 15 H 4.465495 3.484734 5.384208 4.305596 3.687909 16 H 3.902195 2.758750 4.551617 3.775069 2.423965 11 12 13 14 15 11 H 0.000000 12 C 2.136554 0.000000 13 C 3.182397 1.315264 0.000000 14 H 2.557720 1.074140 2.073019 0.000000 15 H 4.092604 2.090707 1.072735 2.419340 0.000000 16 H 3.477958 2.092789 1.074150 3.041955 1.822144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706604 0.138871 0.285586 2 6 0 -2.275963 -0.971295 -0.131469 3 1 0 -1.977760 0.551929 1.241530 4 1 0 -2.031877 -1.409850 -1.080855 5 1 0 -3.013173 -1.485876 0.453652 6 6 0 -0.659512 0.914446 -0.482409 7 6 0 0.698307 0.953329 0.264209 8 1 0 -1.008077 1.933283 -0.619620 9 1 0 -0.517351 0.478412 -1.463296 10 1 0 1.359763 1.657405 -0.226255 11 1 0 0.531224 1.312982 1.275577 12 6 0 1.356479 -0.406677 0.312984 13 6 0 2.546408 -0.674573 -0.179178 14 1 0 0.780691 -1.183862 0.780132 15 1 0 2.973749 -1.657038 -0.125300 16 1 0 3.148123 0.078008 -0.653898 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0436596 1.9223219 1.6545088 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 217.5912041050 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000443 -0.001442 0.001417 Ang= 0.24 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=4722958. 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) = -231.692625303 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.002067797 -0.001548788 -0.000470330 2 6 0.000834463 -0.000054279 -0.000582205 3 1 -0.000220889 0.000469586 0.000587360 4 1 -0.000114279 -0.000196985 -0.000451023 5 1 0.000313904 0.000513714 0.000264323 6 6 0.002428281 0.001202437 0.000377454 7 6 -0.001251326 0.001447933 -0.001868841 8 1 -0.000230276 -0.000538160 0.000690980 9 1 -0.000115365 -0.000252837 -0.000573619 10 1 -0.000246543 -0.000728051 0.000201559 11 1 0.000090154 0.000304386 0.000533670 12 6 0.000895704 -0.000732719 0.002444042 13 6 -0.000837007 -0.000171003 -0.000543153 14 1 0.000561887 0.000419451 -0.000207701 15 1 0.000177374 0.000355074 -0.000513879 16 1 -0.000218286 -0.000489759 0.000111363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444042 RMS 0.000862563 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 0.001503467 RMS 0.000484730 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -8.35D-05 DEPred=-8.84D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.0190D+00 5.3265D-01 Trust test= 9.45D-01 RLast= 1.78D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00274 0.00408 0.01526 0.01875 Eigenvalues --- 0.03063 0.03098 0.03198 0.03682 0.04344 Eigenvalues --- 0.04466 0.05603 0.05759 0.09237 0.09697 Eigenvalues --- 0.12949 0.13369 0.15674 0.15996 0.16002 Eigenvalues --- 0.16009 0.16087 0.16223 0.20805 0.22013 Eigenvalues --- 0.22405 0.25831 0.27794 0.28384 0.31782 Eigenvalues --- 0.31854 0.31977 0.32376 0.32806 0.33871 Eigenvalues --- 0.33874 0.33879 0.33890 0.34745 0.38808 Eigenvalues --- 0.60489 0.67505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.55031318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30712 -0.15137 -0.48256 0.32680 Iteration 1 RMS(Cart)= 0.01310836 RMS(Int)= 0.00005051 Iteration 2 RMS(Cart)= 0.00008023 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48596 0.00131 0.00135 0.00031 0.00166 2.48762 R2 2.03352 0.00076 0.00146 0.00051 0.00197 2.03549 R3 2.85826 -0.00150 -0.00388 -0.00105 -0.00493 2.85333 R4 2.02936 0.00047 0.00076 0.00018 0.00094 2.03030 R5 2.02707 0.00062 0.00094 0.00044 0.00138 2.02845 R6 2.92915 0.00091 0.00266 0.00199 0.00466 2.93381 R7 2.05134 0.00086 0.00142 0.00079 0.00220 2.05354 R8 2.04621 0.00058 0.00124 0.00018 0.00142 2.04763 R9 2.04737 0.00072 0.00116 0.00060 0.00176 2.04913 R10 2.05288 0.00059 0.00124 0.00019 0.00143 2.05432 R11 2.85667 -0.00150 -0.00367 -0.00182 -0.00549 2.85118 R12 2.48549 0.00132 0.00154 0.00013 0.00167 2.48716 R13 2.02983 0.00071 0.00127 0.00044 0.00171 2.03154 R14 2.02718 0.00060 0.00099 0.00026 0.00125 2.02843 R15 2.02985 0.00053 0.00075 0.00042 0.00117 2.03102 A1 2.09037 -0.00012 -0.00129 -0.00046 -0.00173 2.08863 A2 2.17898 0.00045 0.00176 0.00117 0.00294 2.18191 A3 2.01383 -0.00033 -0.00048 -0.00075 -0.00122 2.01261 A4 2.12531 0.00005 0.00036 -0.00022 0.00014 2.12545 A5 2.12863 -0.00025 -0.00178 -0.00010 -0.00188 2.12675 A6 2.02922 0.00020 0.00137 0.00039 0.00176 2.03098 A7 1.95489 -0.00067 -0.00130 -0.00035 -0.00164 1.95325 A8 1.89986 0.00047 0.00147 0.00204 0.00351 1.90337 A9 1.92236 0.00022 0.00108 0.00069 0.00184 1.92420 A10 1.89507 -0.00003 -0.00019 -0.00171 -0.00194 1.89314 A11 1.90862 0.00004 -0.00118 -0.00161 -0.00277 1.90585 A12 1.88137 -0.00001 0.00006 0.00098 0.00107 1.88244 A13 1.91034 -0.00001 -0.00162 -0.00009 -0.00174 1.90861 A14 1.89865 0.00008 -0.00156 -0.00053 -0.00208 1.89656 A15 1.95451 -0.00079 -0.00165 -0.00192 -0.00357 1.95094 A16 1.87571 -0.00004 0.00000 0.00075 0.00076 1.87647 A17 1.91076 0.00053 0.00331 0.00121 0.00453 1.91529 A18 1.91216 0.00026 0.00148 0.00068 0.00221 1.91437 A19 2.17132 0.00028 0.00225 -0.00029 0.00195 2.17326 A20 2.01705 -0.00015 -0.00063 0.00049 -0.00015 2.01690 A21 2.09478 -0.00013 -0.00162 -0.00027 -0.00190 2.09287 A22 2.12722 -0.00023 -0.00136 -0.00044 -0.00180 2.12542 A23 2.12877 0.00002 -0.00009 -0.00002 -0.00012 2.12865 A24 2.02719 0.00021 0.00144 0.00050 0.00193 2.02912 D1 3.13822 0.00015 -0.00404 0.01088 0.00684 -3.13813 D2 0.00300 0.00000 0.00163 -0.00222 -0.00060 0.00241 D3 -0.00942 0.00013 0.00179 0.00332 0.00511 -0.00430 D4 3.13856 -0.00001 0.00746 -0.00979 -0.00232 3.13624 D5 -2.03242 0.00001 -0.01071 0.00938 -0.00131 -2.03373 D6 2.15503 0.00016 -0.01055 0.01039 -0.00019 2.15484 D7 0.09582 -0.00024 -0.01227 0.00758 -0.00467 0.09115 D8 1.10337 -0.00001 -0.00509 0.00211 -0.00297 1.10040 D9 -0.99237 0.00014 -0.00494 0.00312 -0.00185 -0.99421 D10 -3.05158 -0.00026 -0.00665 0.00031 -0.00633 -3.05791 D11 -2.96718 -0.00010 -0.00686 -0.00452 -0.01139 -2.97857 D12 -0.92239 -0.00011 -0.00867 -0.00397 -0.01264 -0.93503 D13 1.19369 -0.00024 -0.00884 -0.00471 -0.01356 1.18013 D14 -0.86865 0.00004 -0.00598 -0.00334 -0.00933 -0.87798 D15 1.17614 0.00003 -0.00779 -0.00279 -0.01057 1.16556 D16 -2.99097 -0.00010 -0.00796 -0.00353 -0.01150 -3.00247 D17 1.17992 0.00004 -0.00667 -0.00403 -0.01069 1.16923 D18 -3.05847 0.00003 -0.00848 -0.00349 -0.01194 -3.07041 D19 -0.94239 -0.00010 -0.00865 -0.00422 -0.01286 -0.95526 D20 2.11428 -0.00004 -0.01045 -0.00071 -0.01116 2.10311 D21 -1.01715 0.00010 -0.00970 0.00690 -0.00278 -1.01993 D22 -0.00780 0.00013 -0.00953 -0.00016 -0.00972 -0.01752 D23 -3.13923 0.00027 -0.00877 0.00746 -0.00134 -3.14056 D24 -2.06064 -0.00028 -0.01246 -0.00217 -0.01462 -2.07527 D25 1.09112 -0.00014 -0.01171 0.00545 -0.00624 1.08488 D26 -3.13761 0.00019 -0.00021 0.00870 0.00848 -3.12913 D27 0.00906 -0.00002 0.00196 0.00056 0.00252 0.01158 D28 -0.00661 0.00004 -0.00100 0.00076 -0.00023 -0.00684 D29 3.14006 -0.00017 0.00117 -0.00737 -0.00619 3.13387 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.045306 0.001800 NO RMS Displacement 0.013144 0.001200 NO Predicted change in Energy=-2.267979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128537 2.275102 0.353284 2 6 0 -1.192470 2.521454 -0.538889 3 1 0 -2.195551 2.885511 1.238228 4 1 0 -1.096663 1.936274 -1.434822 5 1 0 -0.484215 3.317954 -0.411715 6 6 0 -3.162942 1.180603 0.244079 7 6 0 -4.603955 1.751820 0.157700 8 1 0 -3.097740 0.542059 1.120947 9 1 0 -2.969737 0.567706 -0.628349 10 1 0 -5.318028 0.940697 0.247132 11 1 0 -4.763421 2.422253 0.998456 12 6 0 -4.835348 2.494150 -1.135289 13 6 0 -5.755858 2.179184 -2.021689 14 1 0 -4.173954 3.321285 -1.320019 15 1 0 -5.874743 2.732078 -2.934025 16 1 0 -6.429516 1.354869 -1.873985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316390 0.000000 3 H 1.077133 2.072885 0.000000 4 H 2.092102 1.074388 3.042006 0.000000 5 H 2.092023 1.073411 2.416193 1.825069 0.000000 6 C 1.509916 2.508721 2.197927 2.767536 3.489113 7 C 2.537670 3.565922 2.872839 3.856325 4.444014 8 H 2.128872 3.209846 2.513855 3.532718 4.109155 9 H 2.141593 2.642690 3.075010 2.455969 3.713302 10 H 3.459011 4.487410 3.809781 4.651888 5.426893 11 H 2.716710 3.889082 2.620315 4.427430 4.593742 12 C 3.096879 3.691477 3.571453 3.791928 4.487156 13 C 4.336722 4.810442 4.878703 4.702289 5.628413 14 H 2.842213 3.184202 3.263220 3.376560 3.799895 15 H 5.004926 5.263527 5.564861 5.070598 5.980224 16 H 4.930109 5.529019 5.473133 5.382399 6.429505 6 7 8 9 10 6 C 0.000000 7 C 1.552504 0.000000 8 H 1.086686 2.158715 0.000000 9 H 1.083560 2.165794 1.754160 0.000000 10 H 2.168400 1.084352 2.419120 2.533783 0.000000 11 H 2.161553 1.087097 2.514881 3.050105 1.751309 12 C 2.534760 1.508780 3.452614 2.729227 2.134779 13 C 3.585259 2.501851 4.429665 3.507239 2.621659 14 H 2.837440 2.198130 3.852356 3.083949 3.071167 15 H 4.456600 3.483471 5.380587 4.294148 3.693066 16 H 3.897059 2.760070 4.553131 3.760493 2.430243 11 12 13 14 15 11 H 0.000000 12 C 2.136167 0.000000 13 C 3.188305 1.316149 0.000000 14 H 2.555594 1.075044 2.073440 0.000000 15 H 4.098223 2.091029 1.073397 2.417614 0.000000 16 H 3.487993 2.094040 1.074768 3.043226 1.824325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698981 0.136998 0.284112 2 6 0 -2.267728 -0.974707 -0.132448 3 1 0 -1.966944 0.545781 1.243960 4 1 0 -2.023602 -1.413746 -1.082162 5 1 0 -2.999543 -1.492372 0.458044 6 6 0 -0.659256 0.918355 -0.482895 7 6 0 0.701435 0.960008 0.263464 8 1 0 -1.009569 1.938219 -0.617227 9 1 0 -0.513660 0.484959 -1.465275 10 1 0 1.362813 1.660769 -0.233861 11 1 0 0.533669 1.328197 1.272459 12 6 0 1.350633 -0.400771 0.320382 13 6 0 2.533687 -0.684320 -0.181844 14 1 0 0.771617 -1.171373 0.796443 15 1 0 2.949348 -1.672406 -0.126223 16 1 0 3.137134 0.058593 -0.670779 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9798634 1.9365715 1.6627843 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 217.7133654244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000920 -0.000163 0.000417 Ang= 0.12 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=4722999. 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) = -231.692658196 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374640 -0.000178836 -0.000008848 2 6 -0.000134253 0.000185318 -0.000205940 3 1 -0.000005077 -0.000002701 0.000095504 4 1 0.000110520 -0.000147579 0.000031405 5 1 0.000078356 -0.000035195 0.000073551 6 6 0.000592537 -0.000034243 0.000065852 7 6 -0.000359431 0.000466309 -0.000093977 8 1 0.000009588 -0.000000996 0.000002258 9 1 -0.000025100 -0.000010815 -0.000070231 10 1 0.000048800 -0.000054882 -0.000029249 11 1 0.000018830 0.000002588 0.000084586 12 6 0.000238725 -0.000184118 0.000149529 13 6 -0.000029683 -0.000149991 -0.000167576 14 1 -0.000028509 0.000034773 0.000057760 15 1 -0.000071023 0.000088272 -0.000020055 16 1 -0.000069638 0.000022095 0.000035431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592537 RMS 0.000161092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353498 RMS 0.000086229 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.29D-05 DEPred=-2.27D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 3.0190D+00 1.4061D-01 Trust test= 1.45D+00 RLast= 4.69D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00252 0.00457 0.01558 0.01872 Eigenvalues --- 0.03062 0.03112 0.03251 0.03973 0.04435 Eigenvalues --- 0.04543 0.05612 0.05763 0.08753 0.09286 Eigenvalues --- 0.12928 0.13341 0.15489 0.15970 0.16003 Eigenvalues --- 0.16009 0.16070 0.16225 0.19674 0.22007 Eigenvalues --- 0.22500 0.24905 0.26418 0.28414 0.31766 Eigenvalues --- 0.31851 0.31961 0.32423 0.32709 0.33847 Eigenvalues --- 0.33874 0.33881 0.33889 0.34692 0.35834 Eigenvalues --- 0.60483 0.63037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.45836951D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78862 0.37989 -0.18583 -0.14304 0.16036 Iteration 1 RMS(Cart)= 0.00651783 RMS(Int)= 0.00002175 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 0.00011 0.00031 -0.00014 0.00016 2.48778 R2 2.03549 0.00008 0.00023 0.00000 0.00023 2.03572 R3 2.85333 -0.00035 -0.00080 -0.00056 -0.00135 2.85197 R4 2.03030 0.00006 0.00016 -0.00002 0.00014 2.03044 R5 2.02845 0.00003 0.00011 -0.00001 0.00010 2.02855 R6 2.93381 0.00032 0.00101 0.00045 0.00146 2.93527 R7 2.05354 0.00000 0.00003 0.00004 0.00006 2.05360 R8 2.04763 0.00006 0.00025 -0.00007 0.00017 2.04781 R9 2.04913 0.00001 0.00012 -0.00010 0.00002 2.04915 R10 2.05432 0.00006 0.00013 0.00005 0.00018 2.05450 R11 2.85118 -0.00015 -0.00049 -0.00024 -0.00073 2.85045 R12 2.48716 0.00023 0.00038 -0.00007 0.00031 2.48747 R13 2.03154 0.00000 0.00023 -0.00015 0.00008 2.03161 R14 2.02843 0.00007 0.00017 0.00001 0.00018 2.02860 R15 2.03102 0.00003 0.00010 -0.00002 0.00008 2.03109 A1 2.08863 0.00004 -0.00036 0.00040 0.00005 2.08868 A2 2.18191 -0.00001 0.00016 0.00003 0.00019 2.18210 A3 2.01261 -0.00003 0.00020 -0.00043 -0.00023 2.01239 A4 2.12545 0.00001 0.00011 -0.00008 0.00004 2.12549 A5 2.12675 -0.00003 -0.00046 0.00021 -0.00025 2.12651 A6 2.03098 0.00002 0.00033 -0.00013 0.00020 2.03118 A7 1.95325 -0.00016 -0.00055 -0.00016 -0.00071 1.95254 A8 1.90337 0.00004 0.00041 -0.00026 0.00016 1.90352 A9 1.92420 0.00007 0.00030 0.00009 0.00042 1.92462 A10 1.89314 0.00003 0.00017 -0.00013 0.00002 1.89316 A11 1.90585 0.00004 -0.00023 0.00011 -0.00011 1.90574 A12 1.88244 -0.00001 -0.00014 0.00038 0.00025 1.88269 A13 1.90861 -0.00006 -0.00050 -0.00003 -0.00055 1.90806 A14 1.89656 -0.00003 -0.00042 0.00018 -0.00023 1.89633 A15 1.95094 0.00002 -0.00030 0.00011 -0.00019 1.95076 A16 1.87647 0.00002 -0.00007 0.00028 0.00023 1.87670 A17 1.91529 -0.00001 0.00088 -0.00081 0.00008 1.91537 A18 1.91437 0.00005 0.00037 0.00028 0.00067 1.91505 A19 2.17326 0.00003 0.00065 -0.00025 0.00041 2.17367 A20 2.01690 -0.00005 -0.00021 -0.00012 -0.00032 2.01658 A21 2.09287 0.00002 -0.00043 0.00037 -0.00005 2.09282 A22 2.12542 0.00001 -0.00028 0.00021 -0.00007 2.12534 A23 2.12865 0.00000 -0.00003 -0.00001 -0.00004 2.12861 A24 2.02912 -0.00001 0.00031 -0.00020 0.00011 2.02923 D1 -3.13813 -0.00018 -0.00313 -0.00013 -0.00326 -3.14140 D2 0.00241 0.00007 0.00066 0.00052 0.00117 0.00358 D3 -0.00430 -0.00013 -0.00112 -0.00066 -0.00177 -0.00607 D4 3.13624 0.00011 0.00267 0.00000 0.00267 3.13891 D5 -2.03373 -0.00007 -0.01117 0.00040 -0.01075 -2.04448 D6 2.15484 -0.00003 -0.01127 0.00084 -0.01044 2.14440 D7 0.09115 -0.00008 -0.01159 0.00049 -0.01109 0.08006 D8 1.10040 -0.00002 -0.00922 -0.00010 -0.00932 1.09109 D9 -0.99421 0.00002 -0.00932 0.00034 -0.00900 -1.00322 D10 -3.05791 -0.00003 -0.00964 -0.00001 -0.00965 -3.06756 D11 -2.97857 0.00002 0.00252 -0.00122 0.00129 -2.97728 D12 -0.93503 -0.00001 0.00191 -0.00079 0.00112 -0.93391 D13 1.18013 0.00005 0.00194 -0.00025 0.00169 1.18182 D14 -0.87798 -0.00002 0.00279 -0.00173 0.00106 -0.87692 D15 1.16556 -0.00004 0.00219 -0.00130 0.00089 1.16645 D16 -3.00247 0.00001 0.00222 -0.00076 0.00146 -3.00101 D17 1.16923 0.00001 0.00260 -0.00129 0.00131 1.17054 D18 -3.07041 -0.00001 0.00199 -0.00087 0.00114 -3.06927 D19 -0.95526 0.00004 0.00202 -0.00032 0.00170 -0.95355 D20 2.10311 0.00002 0.00253 0.00142 0.00395 2.10706 D21 -1.01993 -0.00004 0.00051 0.00129 0.00181 -1.01812 D22 -0.01752 0.00008 0.00278 0.00194 0.00471 -0.01281 D23 -3.14056 0.00001 0.00076 0.00182 0.00257 -3.13799 D24 -2.07527 0.00002 0.00207 0.00191 0.00398 -2.07128 D25 1.08488 -0.00004 0.00005 0.00178 0.00184 1.08672 D26 -3.12913 -0.00011 -0.00223 -0.00035 -0.00259 -3.13171 D27 0.01158 0.00003 0.00007 -0.00018 -0.00011 0.01147 D28 -0.00684 -0.00005 -0.00014 -0.00023 -0.00036 -0.00720 D29 3.13387 0.00010 0.00217 -0.00006 0.00211 3.13598 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.026049 0.001800 NO RMS Displacement 0.006520 0.001200 NO Predicted change in Energy=-3.169249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129622 2.277557 0.351289 2 6 0 -1.187184 2.519919 -0.535380 3 1 0 -2.203236 2.892275 1.232868 4 1 0 -1.082878 1.928556 -1.426380 5 1 0 -0.479535 3.316711 -0.406240 6 6 0 -3.161357 1.181620 0.241164 7 6 0 -4.603888 1.751318 0.156217 8 1 0 -3.094793 0.542126 1.117278 9 1 0 -2.967847 0.570163 -0.632321 10 1 0 -5.316411 0.938883 0.246242 11 1 0 -4.763233 2.421286 0.997492 12 6 0 -4.837298 2.492859 -1.136412 13 6 0 -5.761013 2.179548 -2.020304 14 1 0 -4.175735 3.319606 -1.322501 15 1 0 -5.882442 2.733725 -2.931635 16 1 0 -6.436206 1.356846 -1.870334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316477 0.000000 3 H 1.077255 2.073093 0.000000 4 H 2.092267 1.074463 3.042295 0.000000 5 H 2.092004 1.073463 2.416189 1.825290 0.000000 6 C 1.509199 2.508272 2.197228 2.767434 3.488541 7 C 2.537119 3.569724 2.867768 3.864394 4.447146 8 H 2.128383 3.206543 2.516234 3.527065 4.105972 9 H 2.141332 2.642292 3.075023 2.455376 3.712996 10 H 3.458136 4.490114 3.805394 4.658317 5.429104 11 H 2.715537 3.891986 2.613583 4.434292 4.595902 12 C 3.096953 3.699365 3.565291 3.807648 4.494662 13 C 4.338324 4.820868 4.873283 4.722361 5.638471 14 H 2.841482 3.192256 3.256267 3.392871 3.808076 15 H 5.006929 5.275718 5.559207 5.094105 5.992404 16 H 4.932543 5.539592 5.468586 5.402043 6.439455 6 7 8 9 10 6 C 0.000000 7 C 1.553276 0.000000 8 H 1.086720 2.159434 0.000000 9 H 1.083652 2.166460 1.754423 0.000000 10 H 2.168687 1.084363 2.419031 2.534479 0.000000 11 H 2.162130 1.087194 2.515807 3.050632 1.751542 12 C 2.534924 1.508395 3.452652 2.728684 2.134508 13 C 3.587242 2.501912 4.431061 3.509757 2.621860 14 H 2.836370 2.197602 3.851670 3.081361 3.070821 15 H 4.458698 3.483483 5.382174 4.296826 3.693339 16 H 3.900482 2.760417 4.555726 3.765775 2.430746 11 12 13 14 15 11 H 0.000000 12 C 2.136389 0.000000 13 C 3.187648 1.316313 0.000000 14 H 2.556267 1.075084 2.073588 0.000000 15 H 4.097352 2.091212 1.073491 2.417730 0.000000 16 H 3.486588 2.094200 1.074809 3.043399 1.824503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697286 0.135835 0.286616 2 6 0 -2.274998 -0.970301 -0.132699 3 1 0 -1.957127 0.540887 1.250407 4 1 0 -2.041283 -1.403894 -1.087605 5 1 0 -3.007054 -1.486278 0.459064 6 6 0 -0.659457 0.916255 -0.482498 7 6 0 0.702657 0.958440 0.262842 8 1 0 -1.009951 1.936049 -0.617162 9 1 0 -0.514749 0.481937 -1.464705 10 1 0 1.362735 1.659810 -0.235375 11 1 0 0.535498 1.326482 1.272096 12 6 0 1.352503 -0.401671 0.318081 13 6 0 2.537094 -0.683726 -0.181787 14 1 0 0.773428 -1.173142 0.792750 15 1 0 2.953927 -1.671364 -0.125191 16 1 0 3.141492 0.060519 -0.667602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0041881 1.9308914 1.6600598 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 217.6696878257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000267 0.000356 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661157 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008044 0.000044317 -0.000021674 2 6 0.000017261 0.000006763 0.000028187 3 1 0.000004075 -0.000004131 0.000002912 4 1 -0.000000085 0.000001104 -0.000001616 5 1 -0.000004419 -0.000005002 -0.000011422 6 6 0.000023521 -0.000043275 -0.000002896 7 6 -0.000031785 -0.000015534 0.000026804 8 1 -0.000024412 0.000010779 -0.000001778 9 1 -0.000028106 0.000005105 0.000009512 10 1 0.000012265 -0.000014395 -0.000002032 11 1 0.000021240 -0.000016866 -0.000010263 12 6 0.000019738 0.000041849 -0.000023781 13 6 0.000002072 0.000002232 0.000019398 14 1 0.000001281 -0.000004854 -0.000008949 15 1 -0.000003010 -0.000010931 0.000002629 16 1 -0.000001592 0.000002840 -0.000005029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044317 RMS 0.000017354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037002 RMS 0.000012170 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.96D-06 DEPred=-3.17D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 3.0190D+00 8.1147D-02 Trust test= 9.34D-01 RLast= 2.70D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00272 0.00440 0.01579 0.01882 Eigenvalues --- 0.03061 0.03111 0.03263 0.04123 0.04480 Eigenvalues --- 0.04966 0.05621 0.05746 0.08355 0.09273 Eigenvalues --- 0.12923 0.13354 0.15563 0.15975 0.16002 Eigenvalues --- 0.16014 0.16072 0.16253 0.19908 0.21956 Eigenvalues --- 0.22605 0.24488 0.27577 0.28638 0.31799 Eigenvalues --- 0.31861 0.32014 0.32433 0.32854 0.33860 Eigenvalues --- 0.33874 0.33879 0.33917 0.34690 0.35987 Eigenvalues --- 0.60566 0.63330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.63993752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98098 0.02447 -0.00224 -0.01481 0.01159 Iteration 1 RMS(Cart)= 0.00122421 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00000 0.00001 0.00000 0.00001 2.48779 R2 2.03572 0.00000 0.00000 0.00001 0.00001 2.03573 R3 2.85197 0.00004 0.00001 0.00009 0.00010 2.85207 R4 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R5 2.02855 -0.00001 0.00000 -0.00002 -0.00002 2.02853 R6 2.93527 -0.00002 0.00008 -0.00021 -0.00014 2.93513 R7 2.05360 -0.00001 -0.00001 0.00000 -0.00002 2.05359 R8 2.04781 -0.00002 0.00000 -0.00002 -0.00003 2.04778 R9 2.04915 0.00000 0.00000 0.00001 0.00002 2.04916 R10 2.05450 -0.00002 -0.00001 -0.00003 -0.00004 2.05446 R11 2.85045 0.00003 0.00000 0.00010 0.00010 2.85055 R12 2.48747 -0.00001 0.00000 0.00000 0.00000 2.48747 R13 2.03161 0.00000 0.00000 0.00000 0.00001 2.03162 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.08868 -0.00001 -0.00002 0.00001 -0.00002 2.08866 A2 2.18210 0.00001 0.00000 0.00004 0.00005 2.18215 A3 2.01239 -0.00001 0.00002 -0.00005 -0.00003 2.01236 A4 2.12549 0.00000 0.00000 -0.00001 -0.00002 2.12548 A5 2.12651 0.00001 0.00000 0.00007 0.00007 2.12657 A6 2.03118 -0.00001 0.00001 -0.00006 -0.00005 2.03113 A7 1.95254 -0.00002 -0.00002 -0.00008 -0.00010 1.95244 A8 1.90352 0.00002 0.00006 -0.00002 0.00004 1.90357 A9 1.92462 0.00002 0.00002 0.00017 0.00019 1.92481 A10 1.89316 -0.00001 -0.00003 -0.00011 -0.00013 1.89302 A11 1.90574 -0.00001 -0.00004 -0.00003 -0.00007 1.90566 A12 1.88269 0.00000 0.00001 0.00007 0.00008 1.88277 A13 1.90806 -0.00001 -0.00001 -0.00003 -0.00004 1.90802 A14 1.89633 -0.00002 -0.00002 -0.00019 -0.00021 1.89612 A15 1.95076 0.00000 -0.00004 0.00009 0.00005 1.95080 A16 1.87670 0.00001 0.00001 0.00008 0.00009 1.87679 A17 1.91537 0.00001 0.00005 0.00006 0.00011 1.91548 A18 1.91505 0.00001 0.00001 -0.00001 0.00000 1.91504 A19 2.17367 -0.00003 0.00000 -0.00012 -0.00012 2.17355 A20 2.01658 0.00002 0.00001 0.00008 0.00010 2.01667 A21 2.09282 0.00001 -0.00002 0.00003 0.00002 2.09284 A22 2.12534 0.00001 -0.00001 0.00006 0.00005 2.12540 A23 2.12861 0.00000 0.00000 0.00001 0.00001 2.12862 A24 2.02923 -0.00001 0.00001 -0.00007 -0.00006 2.02917 D1 -3.14140 0.00000 0.00014 -0.00026 -0.00012 -3.14152 D2 0.00358 -0.00001 -0.00006 -0.00018 -0.00023 0.00335 D3 -0.00607 0.00000 -0.00006 0.00036 0.00030 -0.00577 D4 3.13891 0.00000 -0.00025 0.00044 0.00019 3.13910 D5 -2.04448 -0.00001 -0.00060 -0.00095 -0.00155 -2.04603 D6 2.14440 0.00001 -0.00059 -0.00076 -0.00135 2.14305 D7 0.08006 -0.00002 -0.00065 -0.00093 -0.00158 0.07848 D8 1.09109 0.00000 -0.00079 -0.00036 -0.00114 1.08994 D9 -1.00322 0.00002 -0.00078 -0.00016 -0.00094 -1.00416 D10 -3.06756 -0.00001 -0.00084 -0.00033 -0.00117 -3.06873 D11 -2.97728 0.00000 0.00030 -0.00058 -0.00028 -2.97756 D12 -0.93391 0.00000 0.00030 -0.00060 -0.00031 -0.93421 D13 1.18182 0.00000 0.00028 -0.00070 -0.00042 1.18140 D14 -0.87692 0.00000 0.00035 -0.00072 -0.00037 -0.87729 D15 1.16645 0.00000 0.00034 -0.00075 -0.00040 1.16605 D16 -3.00101 0.00000 0.00032 -0.00084 -0.00051 -3.00152 D17 1.17054 0.00000 0.00032 -0.00071 -0.00040 1.17014 D18 -3.06927 -0.00001 0.00031 -0.00074 -0.00043 -3.06970 D19 -0.95355 -0.00001 0.00029 -0.00083 -0.00054 -0.95409 D20 2.10706 0.00001 0.00048 0.00137 0.00185 2.10891 D21 -1.01812 0.00001 0.00049 0.00153 0.00202 -1.01610 D22 -0.01281 0.00001 0.00049 0.00130 0.00179 -0.01102 D23 -3.13799 0.00001 0.00050 0.00146 0.00196 -3.13603 D24 -2.07128 -0.00001 0.00044 0.00118 0.00161 -2.06967 D25 1.08672 -0.00001 0.00045 0.00133 0.00179 1.08851 D26 -3.13171 0.00000 0.00006 0.00008 0.00013 -3.13158 D27 0.01147 0.00000 -0.00002 0.00004 0.00002 0.01149 D28 -0.00720 0.00000 0.00004 -0.00009 -0.00004 -0.00725 D29 3.13598 0.00000 -0.00004 -0.00012 -0.00016 3.13582 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003602 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-6.971575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129879 2.278149 0.350988 2 6 0 -1.186437 2.519840 -0.534800 3 1 0 -2.204577 2.893649 1.231935 4 1 0 -1.080972 1.927619 -1.425101 5 1 0 -0.479138 3.316939 -0.405709 6 6 0 -3.161097 1.181646 0.240942 7 6 0 -4.603779 1.750734 0.155793 8 1 0 -3.094466 0.542420 1.117236 9 1 0 -2.967390 0.570057 -0.632391 10 1 0 -5.315961 0.937967 0.245603 11 1 0 -4.763350 2.420468 0.997181 12 6 0 -4.837267 2.492527 -1.136740 13 6 0 -5.762014 2.180128 -2.019875 14 1 0 -4.174831 3.318429 -1.323493 15 1 0 -5.883515 2.734230 -2.931236 16 1 0 -6.438004 1.358195 -1.869289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 1.077259 2.073089 0.000000 4 H 2.092264 1.074468 3.042292 0.000000 5 H 2.092038 1.073454 2.416235 1.825260 0.000000 6 C 1.509251 2.508350 2.197260 2.767507 3.488630 7 C 2.537016 3.570248 2.867143 3.865318 4.447578 8 H 2.128454 3.206242 2.516612 3.526530 4.105759 9 H 2.141503 2.642531 3.075170 2.455593 3.713239 10 H 3.458079 4.490470 3.805030 4.658948 5.429418 11 H 2.715324 3.892448 2.612724 4.435116 4.596328 12 C 3.096650 3.700221 3.564067 3.809465 4.495259 13 C 4.338548 4.822526 4.872241 4.725428 5.639739 14 H 2.840404 3.192222 3.254620 3.393617 3.807950 15 H 5.007073 5.277443 5.558056 5.097400 5.993758 16 H 4.933141 5.541591 5.467825 5.405492 6.441027 6 7 8 9 10 6 C 0.000000 7 C 1.553204 0.000000 8 H 1.086711 2.159265 0.000000 9 H 1.083639 2.166333 1.754453 0.000000 10 H 2.168603 1.084371 2.418934 2.534170 0.000000 11 H 2.161896 1.087171 2.515284 3.050409 1.751588 12 C 2.534948 1.508448 3.452634 2.728864 2.134638 13 C 3.587900 2.501882 4.431632 3.511034 2.621892 14 H 2.835657 2.197715 3.851048 3.080435 3.070967 15 H 4.459236 3.483494 5.382653 4.297920 3.693370 16 H 3.901584 2.760330 4.556760 3.767790 2.430707 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 C 3.187118 1.316312 0.000000 14 H 2.556994 1.075086 2.073602 0.000000 15 H 4.097033 2.091237 1.073485 2.417793 0.000000 16 H 3.485619 2.094205 1.074808 3.043412 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696937 0.135459 0.287233 2 6 0 -2.276050 -0.969629 -0.132918 3 1 0 -1.955432 0.539470 1.251828 4 1 0 -2.043777 -1.402111 -1.088686 5 1 0 -3.007784 -1.485901 0.458971 6 6 0 -0.659572 0.916334 -0.482149 7 6 0 0.702843 0.958194 0.262509 8 1 0 -1.010086 1.936220 -0.615991 9 1 0 -0.515237 0.482604 -1.464655 10 1 0 1.362731 1.659627 -0.235887 11 1 0 0.535997 1.326050 1.271858 12 6 0 1.352556 -0.402057 0.317316 13 6 0 2.537741 -0.683598 -0.181432 14 1 0 0.772869 -1.174019 0.790442 15 1 0 2.954536 -1.671279 -0.125411 16 1 0 3.142695 0.061121 -0.665826 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076974 1.9301659 1.6596048 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 217.6643545009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\gauche hexadiene\ptfgauchehaxadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000039 0.000052 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661218 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000017627 -0.000006798 -0.000008405 2 6 -0.000003105 0.000002551 0.000006528 3 1 -0.000003944 -0.000002718 -0.000001189 4 1 -0.000000504 0.000001175 0.000001514 5 1 -0.000003085 -0.000000317 -0.000002437 6 6 0.000018782 -0.000010498 -0.000010285 7 6 -0.000029035 0.000016319 0.000014915 8 1 -0.000005004 0.000004224 0.000000585 9 1 0.000005176 0.000003121 0.000006374 10 1 0.000002654 0.000006835 -0.000007023 11 1 -0.000004310 -0.000003384 0.000002249 12 6 0.000012392 -0.000010450 -0.000018873 13 6 0.000001845 -0.000000914 0.000007264 14 1 -0.000006112 -0.000001194 0.000006805 15 1 -0.000002881 0.000000013 0.000003153 16 1 -0.000000495 0.000002034 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029035 RMS 0.000008508 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 0.000027089 RMS 0.000004910 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.04D-08 DEPred=-6.97D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.71D-03 DXMaxT set to 1.80D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00282 0.00431 0.01651 0.01917 Eigenvalues --- 0.03080 0.03118 0.03251 0.04210 0.04411 Eigenvalues --- 0.05080 0.05616 0.05747 0.08397 0.09249 Eigenvalues --- 0.12917 0.13354 0.15449 0.15981 0.15998 Eigenvalues --- 0.16012 0.16075 0.16334 0.20419 0.21588 Eigenvalues --- 0.22719 0.24404 0.28199 0.28894 0.31844 Eigenvalues --- 0.31984 0.32158 0.32454 0.32721 0.33857 Eigenvalues --- 0.33875 0.33877 0.33918 0.34982 0.35937 Eigenvalues --- 0.60582 0.63445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.95720099D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90393 0.10301 -0.00798 -0.00014 0.00118 Iteration 1 RMS(Cart)= 0.00017171 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00001 0.00000 0.00000 0.00000 2.48778 R2 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 R3 2.85207 0.00000 -0.00001 0.00001 0.00000 2.85207 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R6 2.93513 0.00003 0.00002 0.00006 0.00008 2.93521 R7 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R8 2.04778 -0.00001 0.00000 -0.00001 -0.00001 2.04777 R9 2.04916 -0.00001 -0.00001 -0.00001 -0.00001 2.04915 R10 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R11 2.85055 0.00000 -0.00001 -0.00001 -0.00002 2.85054 R12 2.48747 -0.00001 0.00000 0.00000 0.00000 2.48747 R13 2.03162 -0.00001 0.00000 -0.00001 -0.00001 2.03161 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.08866 0.00000 0.00000 0.00000 0.00000 2.08867 A2 2.18215 0.00001 -0.00001 0.00005 0.00005 2.18219 A3 2.01236 -0.00001 0.00000 -0.00005 -0.00005 2.01231 A4 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12547 A5 2.12657 0.00000 -0.00001 0.00002 0.00001 2.12658 A6 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113 A7 1.95244 0.00001 0.00000 0.00000 0.00000 1.95244 A8 1.90357 0.00000 0.00000 0.00000 0.00001 1.90357 A9 1.92481 -0.00001 -0.00002 0.00002 0.00000 1.92481 A10 1.89302 -0.00001 0.00001 -0.00008 -0.00007 1.89296 A11 1.90566 0.00000 0.00001 0.00003 0.00004 1.90570 A12 1.88277 0.00000 -0.00001 0.00003 0.00002 1.88279 A13 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A14 1.89612 0.00000 0.00002 -0.00001 0.00001 1.89614 A15 1.95080 0.00000 -0.00001 -0.00001 -0.00002 1.95078 A16 1.87679 0.00000 -0.00001 0.00001 0.00000 1.87679 A17 1.91548 0.00000 -0.00001 -0.00004 -0.00005 1.91543 A18 1.91504 0.00000 0.00000 0.00005 0.00005 1.91509 A19 2.17355 -0.00001 0.00001 -0.00003 -0.00002 2.17353 A20 2.01667 0.00000 -0.00001 0.00001 -0.00001 2.01667 A21 2.09284 0.00001 0.00000 0.00003 0.00003 2.09287 A22 2.12540 0.00000 0.00000 0.00001 0.00001 2.12540 A23 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A24 2.02917 0.00000 0.00000 -0.00002 -0.00001 2.02915 D1 -3.14152 0.00000 -0.00002 0.00011 0.00008 -3.14143 D2 0.00335 0.00000 0.00003 -0.00004 -0.00001 0.00334 D3 -0.00577 0.00000 -0.00004 -0.00002 -0.00007 -0.00584 D4 3.13910 0.00000 0.00001 -0.00017 -0.00016 3.13894 D5 -2.04603 0.00000 0.00011 0.00017 0.00028 -2.04575 D6 2.14305 0.00000 0.00009 0.00027 0.00036 2.14341 D7 0.07848 0.00000 0.00011 0.00022 0.00033 0.07881 D8 1.08994 0.00000 0.00009 0.00004 0.00014 1.09008 D9 -1.00416 0.00000 0.00007 0.00014 0.00021 -1.00394 D10 -3.06873 0.00000 0.00009 0.00010 0.00018 -3.06854 D11 -2.97756 0.00000 0.00009 -0.00015 -0.00006 -2.97762 D12 -0.93421 0.00000 0.00010 -0.00015 -0.00005 -0.93426 D13 1.18140 0.00000 0.00011 -0.00010 0.00001 1.18141 D14 -0.87729 0.00000 0.00011 -0.00020 -0.00010 -0.87739 D15 1.16605 0.00000 0.00011 -0.00019 -0.00008 1.16597 D16 -3.00152 0.00000 0.00012 -0.00015 -0.00002 -3.00155 D17 1.17014 0.00000 0.00011 -0.00020 -0.00009 1.17005 D18 -3.06970 0.00000 0.00012 -0.00019 -0.00007 -3.06977 D19 -0.95409 0.00000 0.00013 -0.00014 -0.00001 -0.95411 D20 2.10891 0.00000 -0.00009 0.00045 0.00036 2.10926 D21 -1.01610 0.00000 -0.00014 0.00017 0.00003 -1.01607 D22 -0.01102 0.00000 -0.00009 0.00049 0.00040 -0.01062 D23 -3.13603 0.00000 -0.00013 0.00020 0.00008 -3.13596 D24 -2.06967 0.00001 -0.00007 0.00047 0.00040 -2.06927 D25 1.08851 0.00000 -0.00011 0.00019 0.00007 1.08858 D26 -3.13158 -0.00001 -0.00004 -0.00020 -0.00024 -3.13182 D27 0.01149 0.00000 -0.00001 -0.00014 -0.00015 0.01133 D28 -0.00725 0.00000 0.00000 0.00009 0.00010 -0.00715 D29 3.13582 0.00000 0.00003 0.00015 0.00018 3.13601 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-7.451258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0735 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5532 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6717 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.0279 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.2997 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7808 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8437 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3753 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.8667 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.0664 -DE/DX = 0.0 ! ! A9 A(1,6,9) 110.2833 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.4623 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1864 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.8745 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.3216 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.6397 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.7727 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.532 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7488 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7239 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.5355 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5469 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9109 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7762 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2628 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.9958 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.192 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.3306 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.8571 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -117.229 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 122.7879 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 4.4966 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 62.4492 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -57.5339 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -175.8252 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -170.6014 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) -53.5264 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 67.689 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -50.2651 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 66.8099 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -171.9746 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 67.0442 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -175.8808 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -54.6654 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 120.8315 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -58.2185 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -0.6315 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -179.6815 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -118.5832 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 62.3668 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.4263 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.6582 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4152 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129879 2.278149 0.350988 2 6 0 -1.186437 2.519840 -0.534800 3 1 0 -2.204577 2.893649 1.231935 4 1 0 -1.080972 1.927619 -1.425101 5 1 0 -0.479138 3.316939 -0.405709 6 6 0 -3.161097 1.181646 0.240942 7 6 0 -4.603779 1.750734 0.155793 8 1 0 -3.094466 0.542420 1.117236 9 1 0 -2.967390 0.570057 -0.632391 10 1 0 -5.315961 0.937967 0.245603 11 1 0 -4.763350 2.420468 0.997181 12 6 0 -4.837267 2.492527 -1.136740 13 6 0 -5.762014 2.180128 -2.019875 14 1 0 -4.174831 3.318429 -1.323493 15 1 0 -5.883515 2.734230 -2.931236 16 1 0 -6.438004 1.358195 -1.869289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 1.077259 2.073089 0.000000 4 H 2.092264 1.074468 3.042292 0.000000 5 H 2.092038 1.073454 2.416235 1.825260 0.000000 6 C 1.509251 2.508350 2.197260 2.767507 3.488630 7 C 2.537016 3.570248 2.867143 3.865318 4.447578 8 H 2.128454 3.206242 2.516612 3.526530 4.105759 9 H 2.141503 2.642531 3.075170 2.455593 3.713239 10 H 3.458079 4.490470 3.805030 4.658948 5.429418 11 H 2.715324 3.892448 2.612724 4.435116 4.596328 12 C 3.096650 3.700221 3.564067 3.809465 4.495259 13 C 4.338548 4.822526 4.872241 4.725428 5.639739 14 H 2.840404 3.192222 3.254620 3.393617 3.807950 15 H 5.007073 5.277443 5.558056 5.097400 5.993758 16 H 4.933141 5.541591 5.467825 5.405492 6.441027 6 7 8 9 10 6 C 0.000000 7 C 1.553204 0.000000 8 H 1.086711 2.159265 0.000000 9 H 1.083639 2.166333 1.754453 0.000000 10 H 2.168603 1.084371 2.418934 2.534170 0.000000 11 H 2.161896 1.087171 2.515284 3.050409 1.751588 12 C 2.534948 1.508448 3.452634 2.728864 2.134638 13 C 3.587900 2.501882 4.431632 3.511034 2.621892 14 H 2.835657 2.197715 3.851048 3.080435 3.070967 15 H 4.459236 3.483494 5.382653 4.297920 3.693370 16 H 3.901584 2.760330 4.556760 3.767790 2.430707 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 C 3.187118 1.316312 0.000000 14 H 2.556994 1.075086 2.073602 0.000000 15 H 4.097033 2.091237 1.073485 2.417793 0.000000 16 H 3.485619 2.094205 1.074808 3.043412 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696937 0.135459 0.287233 2 6 0 -2.276050 -0.969629 -0.132918 3 1 0 -1.955432 0.539470 1.251828 4 1 0 -2.043777 -1.402111 -1.088686 5 1 0 -3.007784 -1.485901 0.458971 6 6 0 -0.659572 0.916334 -0.482149 7 6 0 0.702843 0.958194 0.262509 8 1 0 -1.010086 1.936220 -0.615991 9 1 0 -0.515237 0.482604 -1.464655 10 1 0 1.362731 1.659627 -0.235887 11 1 0 0.535997 1.326050 1.271858 12 6 0 1.352556 -0.402057 0.317316 13 6 0 2.537741 -0.683598 -0.181432 14 1 0 0.772869 -1.174019 0.790442 15 1 0 2.954536 -1.671279 -0.125411 16 1 0 3.142695 0.061121 -0.665826 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076974 1.9301659 1.6596048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40322 1.43618 Alpha virt. eigenvalues -- 1.44692 1.53745 1.59654 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01321 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288901 0.541980 0.397755 -0.054377 -0.051579 0.270162 2 C 0.541980 5.195645 -0.041056 0.399408 0.395993 -0.078901 3 H 0.397755 -0.041056 0.460399 0.002299 -0.002096 -0.040627 4 H -0.054377 0.399408 0.002299 0.464953 -0.021369 -0.001786 5 H -0.051579 0.395993 -0.002096 -0.021369 0.466348 0.002579 6 C 0.270162 -0.078901 -0.040627 -0.001786 0.002579 5.455974 7 C -0.091484 0.000617 0.000036 0.000001 -0.000071 0.248845 8 H -0.048694 0.001058 -0.000653 0.000055 -0.000063 0.386854 9 H -0.048853 0.001850 0.002209 0.002247 0.000054 0.388729 10 H 0.003525 -0.000048 -0.000037 0.000000 0.000001 -0.037510 11 H -0.001456 0.000180 0.001980 0.000006 0.000000 -0.048726 12 C -0.000166 0.000109 0.000154 0.000066 0.000002 -0.090481 13 C 0.000198 0.000054 0.000000 0.000004 0.000000 0.000538 14 H 0.004260 0.001672 0.000078 0.000050 0.000035 -0.001726 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C -0.091484 -0.048694 -0.048853 0.003525 -0.001456 -0.000166 2 C 0.000617 0.001058 0.001850 -0.000048 0.000180 0.000109 3 H 0.000036 -0.000653 0.002209 -0.000037 0.001980 0.000154 4 H 0.000001 0.000055 0.002247 0.000000 0.000006 0.000066 5 H -0.000071 -0.000063 0.000054 0.000001 0.000000 0.000002 6 C 0.248845 0.386854 0.388729 -0.037510 -0.048726 -0.090481 7 C 5.462649 -0.044833 -0.041353 0.393968 0.383744 0.265660 8 H -0.044833 0.503817 -0.021920 -0.002193 -0.000457 0.004085 9 H -0.041353 -0.021920 0.489425 -0.000744 0.003158 -0.000314 10 H 0.393968 -0.002193 -0.000744 0.491660 -0.023283 -0.050597 11 H 0.383744 -0.000457 0.003158 -0.023283 0.514277 -0.048376 12 C 0.265660 0.004085 -0.000314 -0.050597 -0.048376 5.290708 13 C -0.080355 -0.000026 0.000864 0.001972 0.000666 0.544565 14 H -0.039531 0.000020 0.000339 0.002172 -0.000049 0.394988 15 H 0.002671 0.000001 -0.000011 0.000058 -0.000066 -0.051774 16 H -0.001840 -0.000001 0.000046 0.002396 0.000083 -0.054820 13 14 15 16 1 C 0.000198 0.004260 0.000001 -0.000001 2 C 0.000054 0.001672 0.000000 0.000000 3 H 0.000000 0.000078 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 H 0.000000 0.000035 0.000000 0.000000 6 C 0.000538 -0.001726 -0.000070 0.000012 7 C -0.080355 -0.039531 0.002671 -0.001840 8 H -0.000026 0.000020 0.000001 -0.000001 9 H 0.000864 0.000339 -0.000011 0.000046 10 H 0.001972 0.002172 0.000058 0.002396 11 H 0.000666 -0.000049 -0.000066 0.000083 12 C 0.544565 0.394988 -0.051774 -0.054820 13 C 5.195733 -0.038972 0.396779 0.399796 14 H -0.038972 0.441884 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467842 -0.021971 16 H 0.399796 0.002189 -0.021971 0.472546 Mulliken charges: 1 1 C -0.210173 2 C -0.418562 3 H 0.219560 4 H 0.208445 5 H 0.210165 6 C -0.453868 7 C -0.458723 8 H 0.222950 9 H 0.224275 10 H 0.218661 11 H 0.218319 12 C -0.203811 13 C -0.421816 14 H 0.234531 15 H 0.208481 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009387 2 C 0.000048 6 C -0.006643 7 C -0.021743 12 C 0.030720 13 C -0.011770 Electronic spatial extent (au): = 772.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 0.2968 Z= 0.0514 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0496 YY= -37.4384 ZZ= -39.2181 XY= 0.8898 XZ= -2.1014 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1476 YY= 1.4636 ZZ= -0.3160 XY= 0.8898 XZ= -2.1014 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7438 YYY= -0.4722 ZZZ= 0.0850 XYY= 0.1318 XXY= -4.9281 XXZ= -1.0561 XZZ= -4.0060 YZZ= 0.8148 YYZ= -0.1334 XYZ= -1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8435 YYYY= -212.8854 ZZZZ= -90.0153 XXXY= 11.2260 XXXZ= -30.2906 YYYX= -2.8099 YYYZ= -1.4243 ZZZX= -2.5805 ZZZY= 2.9703 XXYY= -148.5286 XXZZ= -145.8710 YYZZ= -50.9590 XXYZ= -1.2982 YYXZ= 0.0228 ZZXY= 3.3536 N-N= 2.176643545009D+02 E-N=-9.735454529929D+02 KE= 2.312810109743D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|PTF11|04-Feb-201 4|0||# opt hf/3-21g geom=connectivity int=ultrafine||Title Card Requir ed||0,1|C,-2.1298794194,2.2781489245,0.3509882188|C,-1.186436973,2.519 839589,-0.5348004416|H,-2.2045773668,2.8936491867,1.2319349854|H,-1.08 09717514,1.9276192022,-1.4251006765|H,-0.4791376272,3.3169385037,-0.40 57085617|C,-3.1610972584,1.181646078,0.2409417782|C,-4.6037793249,1.75 0734286,0.1557927065|H,-3.0944659293,0.5424199003,1.1172357733|H,-2.96 73900697,0.5700574284,-0.6323906889|H,-5.3159613753,0.9379667306,0.245 6028928|H,-4.7633499069,2.4204684896,0.9971810641|C,-4.8372666785,2.49 25273862,-1.1367399978|C,-5.7620139485,2.1801283933,-2.0198747064|H,-4 .1748309397,3.3184286139,-1.3234933594|H,-5.8835146126,2.7342299304,-2 .9312362602|H,-6.4380039984,1.3581954372,-1.8692886667||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6926612|RMSD=6.872e-009|RMSF=8.508e-006|D ipole=0.0211469,-0.042288,0.1253926|Quadrupole=-0.9162271,0.1249211,0. 791306,1.7276705,-0.3801189,0.082938|PG=C01 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 13:47:06 2014.