Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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 05-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ ptfgauchehexopt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- ptfgauchehexopt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60399 4.7688 2.5622 C 0.72193 4.7688 2.56436 H -1.19757 5.69284 2.56026 H 1.31551 3.84476 2.56628 H 1.31554 5.69282 2.56439 C -1.43636 3.47313 2.56217 C -2.9038 3.78518 2.55946 H -1.15679 2.87899 1.65837 H -1.1598 2.88092 3.46815 H -3.50794 2.84562 2.55937 H -3.18297 4.37939 3.46337 C -3.28456 4.60184 1.31058 C -4.5377 4.7421 0.90068 H -2.43407 5.05863 0.78695 H -4.80924 5.32449 0.01002 H -5.38819 4.28531 1.42431 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) 1.5003 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) 108.1924 estimate D2E/DX2 ! ! A9 A(1,6,9) 108.1908 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.7284 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7246 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) -58.495 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 58.5009 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -0.0012 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 121.5037 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -121.5004 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) 59.998 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -179.9962 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0066 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -60.0091 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 59.9967 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 179.9862 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 -0.603987 4.768800 2.562201 2 6 0 0.721927 4.768801 2.564364 3 1 0 -1.197571 5.692837 2.560264 4 1 0 1.315510 3.844764 2.566282 5 1 0 1.315543 5.692815 2.564390 6 6 0 -1.436364 3.473135 2.562170 7 6 0 -2.903800 3.785185 2.559455 8 1 0 -1.156793 2.878995 1.658371 9 1 0 -1.159804 2.880924 3.468152 10 1 0 -3.507942 2.845618 2.559372 11 1 0 -3.182970 4.379389 3.463370 12 6 0 -3.284559 4.601843 1.310579 13 6 0 -4.537700 4.742102 0.900681 14 1 0 -2.434066 5.058634 0.786951 15 1 0 -4.809241 5.324494 0.010021 16 1 0 -5.388194 4.285314 1.424311 --------------------------------------------------------------------- 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 2.166533 2.814565 2.955128 2.805226 3.853686 9 H 2.166508 2.814573 2.955087 2.805269 3.853681 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 2.164525 0.000000 9 H 1.117140 2.164472 1.809785 0.000000 10 H 2.164537 1.117038 2.518099 2.518111 0.000000 11 H 2.164276 1.117174 3.100742 2.517662 1.809772 12 C 2.501257 1.540000 2.759810 3.482997 2.166497 13 C 3.740202 2.517311 3.933929 4.633150 2.721821 14 H 2.580818 2.232508 2.672382 3.681712 3.031852 15 H 4.617065 3.535505 4.694454 5.590000 3.786475 16 H 4.191815 2.776850 4.465117 4.901926 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 -0.683634 0.819366 -1.381966 9 1 0 -1.224974 1.809545 0.032889 10 1 0 1.287821 1.742559 -0.116303 11 1 0 0.703272 0.925956 1.389266 12 6 0 1.447109 -0.417957 -0.138778 13 6 0 2.765254 -0.542876 -0.068470 14 1 0 0.792610 -1.224407 -0.495782 15 1 0 3.290995 -1.461198 -0.362528 16 1 0 3.419753 0.263572 0.288537 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6538228 1.6550026 1.4862946 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 214.9536958612 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.677360640 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 -0.048226 -0.001607 0.001917 0.000831 -0.000029 0.385157 9 H -0.045859 -0.001785 0.001617 0.000765 -0.000020 0.390136 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 -0.089078 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 -0.048226 -0.045859 0.003792 -0.001781 -0.005357 2 C 0.002817 -0.001607 -0.001785 -0.000048 0.000047 0.000009 3 H -0.004045 0.001917 0.001617 0.000071 0.001405 -0.000160 4 H 0.000038 0.000831 0.000765 0.000000 0.000003 -0.000005 5 H -0.000071 -0.000029 -0.000020 0.000000 -0.000001 0.000002 6 C 0.237380 0.385157 0.390136 -0.038979 -0.046201 -0.089078 7 C 5.466171 -0.043761 -0.039838 0.392646 0.384699 0.257223 8 H -0.043761 0.501481 -0.019942 -0.001609 0.003113 -0.001272 9 H -0.039838 -0.019942 0.491960 -0.001887 -0.001697 0.003872 10 H 0.392646 -0.001609 -0.001887 0.490266 -0.019901 -0.046380 11 H 0.384699 0.003113 -0.001697 -0.019901 0.507702 -0.048650 12 C 0.257223 -0.001272 0.003872 -0.046380 -0.048650 5.302582 13 C -0.080730 0.000074 -0.000044 -0.000706 -0.002009 0.552496 14 H -0.039464 0.000825 0.000079 0.001679 0.001669 0.394964 15 H 0.002411 -0.000002 0.000000 0.000016 -0.000054 -0.047450 16 H -0.001690 0.000004 0.000000 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 0.000074 0.000825 -0.000002 0.000004 9 H -0.000044 0.000079 0.000000 0.000000 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 0.223046 9 H 0.222642 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= -38.1889 YY= -38.0744 ZZ= -41.0721 XY= 0.4319 XZ= 1.1595 YZ= -0.3228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9229 YY= 1.0374 ZZ= -1.9603 XY= 0.4319 XZ= 1.1595 YZ= -0.3228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6038 YYY= 0.0780 ZZZ= 0.3208 XYY= 0.6978 XXY= -1.8505 XXZ= -2.4776 XZZ= -1.7156 YZZ= 1.1034 YYZ= 0.1594 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= -1.1340 YYXZ= -6.4165 ZZXY= 0.7719 N-N= 2.149536958612D+02 E-N=-9.677318997174D+02 KE= 2.308549346196D+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 0.005052244 -0.002554389 0.001814600 2 6 0.006159659 0.008155639 -0.000222023 3 1 0.014878588 -0.010638760 0.001703778 4 1 -0.011482571 0.012069415 -0.000314788 5 1 -0.011281535 -0.013108689 0.000298635 6 6 0.033466929 -0.012148497 0.004116315 7 6 -0.036213828 0.001148343 0.001038719 8 1 -0.007137560 0.008586384 0.017730073 9 1 -0.005752205 0.008755954 -0.018158983 10 1 0.010982319 0.018184692 0.003126872 11 1 0.006389608 -0.012878677 -0.014258643 12 6 -0.005250746 -0.002316023 0.000024040 13 6 -0.003415626 0.004840853 -0.007970248 14 1 -0.017601870 -0.005106081 0.003392372 15 1 0.006566061 -0.008368858 0.013615987 16 1 0.014640532 0.005378693 -0.005936704 ------------------------------------------------------------------- Cartesian Forces: Max 0.036213828 RMS 0.011599353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023576978 RMS 0.008910135 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=-1.78974814D-02 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10189776 RMS(Int)= 0.00237986 Iteration 2 RMS(Cart)= 0.00378244 RMS(Int)= 0.00034913 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00034910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034910 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 -0.02070 0.00000 -0.06152 -0.06152 2.04958 R8 2.11109 -0.02079 0.00000 -0.06180 -0.06180 2.04929 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 1.88831 -0.00013 0.00000 0.02229 0.02235 1.91066 A9 1.88829 -0.00447 0.00000 -0.01787 -0.01754 1.87074 A10 1.93258 -0.00552 0.00000 -0.02654 -0.02781 1.90476 A11 1.93251 -0.00277 0.00000 -0.01643 -0.01665 1.91586 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 0.01531 0.01505 0.01504 D4 -3.14159 0.00060 0.00000 0.01567 0.01541 -3.12618 D5 -3.14159 0.00057 0.00000 0.01991 0.01921 -3.12238 D6 -1.02093 0.00114 0.00000 0.03752 0.03795 -0.98298 D7 1.02103 -0.00058 0.00000 0.01573 0.01547 1.03650 D8 -0.00002 0.00119 0.00000 0.03880 0.03846 0.03844 D9 2.12064 0.00176 0.00000 0.05641 0.05719 2.17783 D10 -2.12058 0.00004 0.00000 0.03462 0.03471 -2.08587 D11 3.14154 0.00419 0.00000 0.08532 0.08495 -3.05670 D12 -1.04715 -0.00034 0.00000 0.03238 0.03261 -1.01454 D13 1.04706 0.00373 0.00000 0.08047 0.08020 1.12726 D14 1.04716 0.00005 0.00000 0.03653 0.03670 1.08386 D15 -3.14153 -0.00448 0.00000 -0.01640 -0.01564 3.12602 D16 -1.04731 -0.00041 0.00000 0.03168 0.03195 -1.01536 D17 -1.04736 0.00469 0.00000 0.09036 0.08986 -0.95750 D18 1.04714 0.00016 0.00000 0.03742 0.03752 1.08466 D19 3.14135 0.00423 0.00000 0.08551 0.08511 -3.05672 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 0.01802 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 0.328443 0.001800 NO RMS Displacement 0.099939 0.001200 NO Predicted change in Energy=-9.826227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515783 4.770581 2.609025 2 6 0 0.795566 4.736824 2.616520 3 1 0 -1.023766 5.713848 2.669301 4 1 0 1.339069 3.812104 2.562187 5 1 0 1.392310 5.626323 2.677333 6 6 0 -1.410237 3.525827 2.543080 7 6 0 -2.915098 3.836668 2.520539 8 1 0 -1.154426 2.942887 1.664966 9 1 0 -1.174608 2.915752 3.408120 10 1 0 -3.482399 2.914235 2.560315 11 1 0 -3.175112 4.406735 3.407245 12 6 0 -3.372361 4.597194 1.270987 13 6 0 -4.622136 4.693828 0.884044 14 1 0 -2.598554 5.062996 0.692644 15 1 0 -4.909393 5.234098 0.002748 16 1 0 -5.423082 4.233750 1.431878 --------------------------------------------------------------------- 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 2.153968 2.815340 2.950252 2.788918 3.835569 9 H 2.124380 2.797234 2.897922 2.799575 3.803987 10 H 3.499886 4.650373 3.727544 4.904357 5.579597 11 H 2.800281 4.062080 2.623241 4.630933 4.783462 12 C 3.159184 4.381959 2.952642 4.947841 5.073362 13 C 4.454614 5.688130 4.144375 6.255363 6.344998 14 H 2.845339 3.915065 2.609738 4.534842 4.492585 15 H 5.129457 6.294890 4.736956 6.900439 6.857019 16 H 5.074983 6.350437 4.803737 6.868921 7.066823 6 7 8 9 10 6 C 0.000000 7 C 1.536794 0.000000 8 H 1.084593 2.151932 0.000000 9 H 1.084438 2.159905 1.743482 0.000000 10 H 2.160600 1.083649 2.494379 2.458591 0.000000 11 H 2.153501 1.085741 3.043281 2.495005 1.743351 12 C 2.572154 1.532601 2.794849 3.496383 2.122928 13 C 3.799069 2.515316 3.962404 4.627954 2.697376 14 H 2.683113 2.223798 2.743315 3.743272 2.981031 15 H 4.649254 3.502755 4.702381 5.560566 3.736205 16 H 4.223607 2.762760 4.465656 4.867462 2.603986 11 12 13 14 15 11 H 0.000000 12 C 2.153783 0.000000 13 C 2.922814 1.311870 0.000000 14 H 2.851693 1.072487 2.065867 0.000000 15 H 3.909330 2.092019 1.072889 2.417687 0.000000 16 H 2.997561 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 -1.586350 -0.315477 0.276323 2 6 0 -2.836315 -0.510902 -0.070420 3 1 0 -1.127029 -0.963754 0.997569 4 1 0 -3.331371 0.119372 -0.785353 5 1 0 -3.428084 -1.306333 0.339590 6 6 0 -0.707620 0.818493 -0.267508 7 6 0 0.729482 0.813084 0.276957 8 1 0 -0.677748 0.765198 -1.350379 9 1 0 -1.194110 1.752718 -0.009521 10 1 0 1.262513 1.685790 -0.081591 11 1 0 0.701045 0.882351 1.360113 12 6 0 1.544164 -0.417672 -0.135838 13 6 0 2.851783 -0.493589 -0.062546 14 1 0 0.982828 -1.250812 -0.511349 15 1 0 3.392807 -1.370897 -0.360395 16 1 0 3.448288 0.322745 0.299515 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5633746 1.5447476 1.4152168 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 214.0595405119 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001212 0.002918 -0.000235 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685386508 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 -0.010612612 -0.004116027 -0.001126391 2 6 0.005404750 -0.000720636 -0.000588243 3 1 -0.001113350 0.002270811 0.000262928 4 1 0.000530107 -0.001120492 -0.000242234 5 1 -0.000795780 0.000898991 0.000173800 6 6 0.008213788 0.002708485 -0.001279197 7 6 -0.006668680 0.004487921 -0.003993275 8 1 0.000479998 0.000055017 -0.000809420 9 1 -0.003224138 -0.001894016 0.000501768 10 1 0.001780349 -0.002024214 0.002606337 11 1 0.000499494 0.001256532 0.000066186 12 6 0.008674616 -0.003521910 0.006624720 13 6 -0.005239828 -0.000105608 -0.001420037 14 1 0.001901953 0.001949339 -0.001095782 15 1 0.000980627 0.000534984 -0.000379025 16 1 -0.000811295 -0.000659177 0.000697867 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612612 RMS 0.003326260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006166990 RMS 0.002127700 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=-1.41608841D-03 EMin= 2.36353180D-03 Quartic linear search produced a step of -0.08551. Iteration 1 RMS(Cart)= 0.07587318 RMS(Int)= 0.00201857 Iteration 2 RMS(Cart)= 0.00295241 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 2.04958 0.00074 0.00526 -0.00662 -0.00136 2.04823 R8 2.04929 0.00077 0.00528 -0.00658 -0.00130 2.04799 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 -0.00883 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 1.91066 0.00125 -0.00191 0.00534 0.00328 1.91394 A9 1.87074 0.00462 0.00150 0.02795 0.02925 1.89999 A10 1.90476 0.00217 0.00238 0.00043 0.00290 1.90766 A11 1.91586 -0.00108 0.00142 -0.01594 -0.01432 1.90154 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 0.00394 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 0.00059 0.01564 D4 -3.12618 0.00001 -0.00132 0.00061 -0.00068 -3.12686 D5 -3.12238 -0.00008 -0.00164 0.08832 0.08662 -3.03576 D6 -0.98298 -0.00064 -0.00325 0.07951 0.07615 -0.90683 D7 1.03650 0.00190 -0.00132 0.10069 0.09959 1.13609 D8 0.03844 -0.00026 -0.00329 0.08211 0.07873 0.11717 D9 2.17783 -0.00081 -0.00489 0.07331 0.06826 2.24610 D10 -2.08587 0.00173 -0.00297 0.09448 0.09170 -1.99417 D11 -3.05670 -0.00004 -0.00726 0.03195 0.02473 -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 1.08386 0.00099 -0.00314 0.03799 0.03487 1.11873 D15 3.12602 0.00092 0.00134 0.03144 0.03266 -3.12451 D16 -1.01536 -0.00032 -0.00273 0.02078 0.01798 -0.99738 D17 -0.95750 0.00096 -0.00768 0.04348 0.03597 -0.92153 D18 1.08466 0.00090 -0.00321 0.03693 0.03375 1.11842 D19 -3.05672 -0.00034 -0.00728 0.02627 0.01907 -3.03765 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 -0.08607 -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 0.302978 0.001800 NO RMS Displacement 0.076235 0.001200 NO Predicted change in Energy=-8.718446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544116 4.755135 2.638673 2 6 0 0.767737 4.737534 2.547514 3 1 0 -1.052560 5.691840 2.780777 4 1 0 1.316242 3.825258 2.401858 5 1 0 1.351222 5.634236 2.613630 6 6 0 -1.425781 3.514514 2.570966 7 6 0 -2.925648 3.853382 2.556986 8 1 0 -1.179952 2.940337 1.685148 9 1 0 -1.214637 2.887381 3.429242 10 1 0 -3.497575 2.935782 2.620458 11 1 0 -3.166531 4.442745 3.435372 12 6 0 -3.340469 4.612653 1.305025 13 6 0 -4.572745 4.671254 0.849201 14 1 0 -2.556283 5.128803 0.781267 15 1 0 -4.823234 5.225862 -0.033220 16 1 0 -5.385679 4.166933 1.338037 --------------------------------------------------------------------- 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 4.244818 4.633170 8 H 2.146390 2.786949 2.964356 2.743674 3.811301 9 H 2.136142 2.851371 2.883014 2.887989 3.846306 10 H 3.468905 4.630822 3.687771 4.900183 5.549102 11 H 2.758510 4.043965 2.541182 4.641626 4.743943 12 C 3.101372 4.293801 2.928654 4.848504 4.976750 13 C 4.408980 5.604410 4.142981 6.148709 6.255712 14 H 2.763766 3.784419 2.564417 4.395680 4.345298 15 H 5.066700 6.177184 4.727970 6.751627 6.730266 16 H 5.047611 6.297059 4.814848 6.794425 7.011843 6 7 8 9 10 6 C 0.000000 7 C 1.537734 0.000000 8 H 1.083875 2.154346 0.000000 9 H 1.083751 2.149778 1.745242 0.000000 10 H 2.151676 1.083106 2.499240 2.422453 0.000000 11 H 2.153838 1.084867 3.044176 2.495813 1.744881 12 C 2.544513 1.521833 2.758436 3.465259 2.137040 13 C 3.769072 2.509656 3.899478 4.595183 2.702814 14 H 2.662139 2.217275 2.738736 3.719645 3.012971 15 H 4.610117 3.491949 4.631406 5.520789 3.747512 16 H 4.198399 2.763314 4.394675 4.838180 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 3.065862 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 -0.268864 0.307007 2 6 0 -2.789366 -0.544405 -0.096796 3 1 0 -1.135411 -0.837415 1.110337 4 1 0 -3.259670 -0.004516 -0.897830 5 1 0 -3.372297 -1.322263 0.354900 6 6 0 -0.698404 0.834569 -0.281626 7 6 0 0.731068 0.828035 0.285111 8 1 0 -0.656861 0.730220 -1.359666 9 1 0 -1.156917 1.793255 -0.069019 10 1 0 1.263525 1.695782 -0.084515 11 1 0 0.686967 0.915125 1.365577 12 6 0 1.502850 -0.427797 -0.093327 13 6 0 2.814979 -0.517372 -0.096428 14 1 0 0.912342 -1.283236 -0.367562 15 1 0 3.318917 -1.425498 -0.361674 16 1 0 3.443443 0.313548 0.165804 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1440086 1.5882868 1.4489316 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 214.9793485464 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\antihexadiene\ptfgauchehexopt.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686511464 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 -0.001184476 -0.002272909 -0.000252951 2 6 0.000606061 0.000234614 -0.000766050 3 1 -0.000321832 0.000596036 0.001027478 4 1 0.000201625 -0.000606224 -0.000145676 5 1 0.000494181 0.001021241 0.000192425 6 6 0.002468647 0.002005962 0.000156168 7 6 -0.001903044 0.000854151 -0.003693760 8 1 0.000219888 -0.000597244 -0.000722782 9 1 -0.000040280 -0.000794098 0.001171176 10 1 -0.001191083 -0.000502698 0.000665446 11 1 0.000648638 0.001132703 0.001068507 12 6 0.000385671 -0.001604277 0.002410613 13 6 -0.000490763 -0.000431047 -0.000613332 14 1 0.000577456 0.000788687 0.000154303 15 1 -0.000110072 0.000652386 -0.000938390 16 1 -0.000360615 -0.000477284 0.000286825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693760 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 0.002480560 RMS 0.000686216 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 9.6590D-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=-1.45157702D-03 EMin= 1.11890031D-03 Quartic linear search produced a step of 0.69749. Iteration 1 RMS(Cart)= 0.15743888 RMS(Int)= 0.02135149 Iteration 2 RMS(Cart)= 0.03865045 RMS(Int)= 0.00058499 Iteration 3 RMS(Cart)= 0.00084860 RMS(Int)= 0.00012829 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012829 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 2.04823 0.00096 -0.00095 0.00144 0.00050 2.04872 R8 2.04799 0.00138 -0.00091 0.00330 0.00239 2.05038 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 1.91394 0.00030 0.00229 0.00335 0.00535 1.91929 A9 1.89999 -0.00006 0.02040 0.00417 0.02436 1.92435 A10 1.90766 -0.00041 0.00202 -0.00685 -0.00486 1.90280 A11 1.90154 0.00024 -0.00999 0.00089 -0.00885 1.89270 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 -0.00359 -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 0.00041 0.00705 0.00747 0.02311 D4 -3.12686 0.00013 -0.00047 0.00862 0.00814 -3.11872 D5 -3.03576 0.00069 0.06042 0.18730 0.24758 -2.78818 D6 -0.90683 0.00032 0.05312 0.17989 0.23287 -0.67396 D7 1.13609 0.00048 0.06946 0.18428 0.25402 1.39011 D8 0.11717 0.00078 0.05491 0.19522 0.25000 0.36716 D9 2.24610 0.00041 0.04761 0.18781 0.23528 2.48138 D10 -1.99417 0.00056 0.06396 0.19220 0.25644 -1.73773 D11 -3.03198 0.00019 0.01725 0.03098 0.04825 -2.98372 D12 -0.99203 0.00019 0.01570 0.02882 0.04441 -0.94762 D13 1.13509 0.00014 0.00546 0.02404 0.02949 1.16459 D14 1.11873 0.00016 0.02432 0.03262 0.05695 1.17568 D15 -3.12451 0.00016 0.02278 0.03045 0.05311 -3.07140 D16 -0.99738 0.00011 0.01254 0.02568 0.03819 -0.95919 D17 -0.92153 0.00023 0.02509 0.03588 0.06111 -0.86043 D18 1.11842 0.00023 0.02354 0.03372 0.05726 1.17568 D19 -3.03765 0.00019 0.01330 0.02894 0.04235 -2.99530 D20 2.76918 -0.00027 -0.05674 -0.16843 -0.22532 2.54386 D21 -0.37713 -0.00020 -0.06587 -0.16277 -0.22880 -0.60593 D22 0.65254 -0.00059 -0.05091 -0.17470 -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 -1.63659 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 0.775502 0.001800 NO RMS Displacement 0.189307 0.001200 NO Predicted change in Energy=-1.312562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557955 4.718644 2.733311 2 6 0 0.715497 4.732167 2.389944 3 1 0 -1.004975 5.619875 3.120075 4 1 0 1.208322 3.863706 1.991481 5 1 0 1.312393 5.616865 2.495768 6 6 0 -1.462466 3.510632 2.643907 7 6 0 -2.954105 3.915704 2.629459 8 1 0 -1.240460 2.947672 1.744384 9 1 0 -1.293878 2.851711 3.489281 10 1 0 -3.560714 3.022821 2.726441 11 1 0 -3.155118 4.539165 3.495559 12 6 0 -3.308684 4.665987 1.369986 13 6 0 -4.471569 4.591345 0.751948 14 1 0 -2.541395 5.308521 0.970231 15 1 0 -4.669644 5.161451 -0.134644 16 1 0 -5.265258 3.957384 1.103803 --------------------------------------------------------------------- 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 3.766956 2.635149 4.211357 4.595087 8 H 2.140124 2.725241 3.014738 2.626159 3.769115 9 H 2.144414 2.963485 2.807581 3.086834 3.927569 10 H 3.448539 4.617475 3.664892 4.898057 5.525345 11 H 2.712654 4.030049 2.435578 4.664559 4.703156 12 C 3.070494 4.151954 3.046274 4.629607 4.850351 13 C 4.388437 5.441371 4.322404 5.858931 6.127545 14 H 2.718536 3.599321 2.660706 4.146182 4.156202 15 H 5.032616 5.963017 4.922717 6.383967 6.550666 16 H 5.039198 6.166350 4.997924 6.534829 6.925094 6 7 8 9 10 6 C 0.000000 7 C 1.545729 0.000000 8 H 1.084137 2.158014 0.000000 9 H 1.085015 2.151217 1.748351 0.000000 10 H 2.155786 1.083799 2.520647 2.397864 0.000000 11 H 2.155983 1.085928 3.043909 2.512321 1.747956 12 C 2.523141 1.508284 2.714835 3.441287 2.145573 13 C 3.715125 2.506837 3.758545 4.540600 2.681147 14 H 2.682850 2.205291 2.804524 3.733341 3.057403 15 H 4.553190 3.483565 4.493425 5.464754 3.740223 16 H 4.127073 2.769619 4.198674 4.762865 2.532160 11 12 13 14 15 11 H 0.000000 12 C 2.134883 0.000000 13 C 3.043545 1.319032 0.000000 14 H 2.710323 1.077677 2.070643 0.000000 15 H 3.982387 2.088447 1.072520 2.402462 0.000000 16 H 3.242169 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 -1.585679 -0.133796 0.363776 2 6 0 -2.691513 -0.634385 -0.152271 3 1 0 -1.294882 -0.424961 1.359914 4 1 0 -3.022836 -0.383793 -1.143887 5 1 0 -3.306923 -1.315871 0.401826 6 6 0 -0.677219 0.852018 -0.335007 7 6 0 0.739256 0.858829 0.283727 8 1 0 -0.601797 0.604050 -1.387706 9 1 0 -1.086760 1.854403 -0.266030 10 1 0 1.301582 1.684242 -0.137108 11 1 0 0.653130 1.036961 1.351477 12 6 0 1.451702 -0.448521 0.042527 13 6 0 2.749499 -0.572224 -0.158134 14 1 0 0.834032 -1.331616 0.046499 15 1 0 3.201291 -1.532954 -0.310394 16 1 0 3.406888 0.278014 -0.182300 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2101743 1.6550120 1.5016408 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 215.7905610059 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 0.046735 0.003149 0.002992 Ang= 5.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688349332 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 0.007328543 0.001123829 -0.000015948 2 6 -0.004286392 0.000508291 0.000061925 3 1 0.000216402 -0.001352559 0.001331497 4 1 -0.000070396 0.000301924 0.000005873 5 1 0.001024222 0.000145081 -0.000238883 6 6 -0.004158979 -0.000295826 -0.000535211 7 6 0.003094007 -0.002923452 -0.000410802 8 1 0.000688209 -0.000870915 0.000242757 9 1 0.001640497 0.000947591 0.001513495 10 1 -0.002418556 0.001159983 -0.001081439 11 1 0.000377362 0.000646464 0.000912159 12 6 -0.006250429 0.001230604 -0.003890107 13 6 0.004190660 -0.000668892 0.001271680 14 1 -0.000611373 -0.000213355 0.001578470 15 1 -0.000807598 -0.000062087 -0.000666516 16 1 0.000043822 0.000323320 -0.000078949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007328543 RMS 0.002095784 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 0.003907354 RMS 0.001320830 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 2.5444D+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 0.31854 Eigenvalues --- 0.31859 0.31873 0.32627 0.33338 0.33868 Eigenvalues --- 0.33875 0.33875 0.33875 0.34640 0.50385 Eigenvalues --- 0.60481 4.74239 RFO step: Lambda=-2.12957138D-03 EMin= 2.25560152D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15927034 RMS(Int)= 0.03600211 Iteration 2 RMS(Cart)= 0.06664355 RMS(Int)= 0.00187714 Iteration 3 RMS(Cart)= 0.00259921 RMS(Int)= 0.00008205 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00008200 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008200 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 2.04872 0.00039 0.00000 0.00299 0.00299 2.05172 R8 2.05038 0.00086 0.00000 0.00638 0.00638 2.05676 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 -0.00969 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 1.91929 -0.00071 0.00000 0.00671 0.00649 1.92578 A9 1.92435 -0.00307 0.00000 0.02321 0.02313 1.94747 A10 1.90280 -0.00144 0.00000 -0.00812 -0.00814 1.89466 A11 1.89270 0.00074 0.00000 -0.00674 -0.00662 1.88608 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 1.88664 A15 1.94446 0.00296 0.00000 -0.02164 -0.02169 1.92277 A16 1.87341 0.00029 0.00000 0.00248 0.00233 1.87574 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 -2.78818 0.00131 0.00000 0.29608 0.29603 -2.49215 D6 -0.67396 0.00160 0.00000 0.27860 0.27850 -0.39547 D7 1.39011 -0.00013 0.00000 0.30062 0.30075 1.69086 D8 0.36716 0.00139 0.00000 0.30198 0.30194 0.66911 D9 2.48138 0.00168 0.00000 0.28450 0.28441 2.76579 D10 -1.73773 -0.00005 0.00000 0.30652 0.30666 -1.43107 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 1.17568 -0.00058 0.00000 0.06439 0.06437 1.24005 D15 -3.07140 -0.00028 0.00000 0.06091 0.06078 -3.01061 D16 -0.95919 0.00033 0.00000 0.04391 0.04394 -0.91525 D17 -0.86043 -0.00076 0.00000 0.06895 0.06899 -0.79144 D18 1.17568 -0.00046 0.00000 0.06546 0.06540 1.24108 D19 -2.99530 0.00015 0.00000 0.04847 0.04856 -2.94674 D20 2.54386 -0.00030 0.00000 -0.24788 -0.24794 2.29592 D21 -0.60593 -0.00010 0.00000 -0.24657 -0.24663 -0.85257 D22 0.42720 -0.00176 0.00000 -0.25198 -0.25184 0.17536 D23 -2.72259 -0.00156 0.00000 -0.25067 -0.25054 -2.97313 D24 -1.63659 -0.00012 0.00000 -0.27398 -0.27405 -1.91065 D25 1.49680 0.00007 0.00000 -0.27267 -0.27275 1.22405 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 0.835654 0.001800 NO RMS Displacement 0.219610 0.001200 NO Predicted change in Energy=-2.080858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564271 4.655013 2.826274 2 6 0 0.606141 4.753088 2.215954 3 1 0 -0.877831 5.463058 3.473056 4 1 0 0.968953 3.989577 1.549272 5 1 0 1.237347 5.609002 2.369811 6 6 0 -1.506005 3.494391 2.722358 7 6 0 -2.984033 3.987071 2.708074 8 1 0 -1.318753 2.937033 1.809627 9 1 0 -1.387547 2.806690 3.557601 10 1 0 -3.640126 3.133623 2.851254 11 1 0 -3.126247 4.654839 3.556601 12 6 0 -3.271646 4.713689 1.437467 13 6 0 -4.318515 4.509440 0.653727 14 1 0 -2.551518 5.470535 1.158809 15 1 0 -4.459848 5.090775 -0.238974 16 1 0 -5.056110 3.755826 0.870025 --------------------------------------------------------------------- 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 2.390069 1.835172 0.000000 6 C 1.498233 2.510363 2.198590 2.783299 3.481644 7 C 2.513039 3.703824 2.683248 4.119336 4.534880 8 H 2.134073 2.677382 3.056503 2.531646 3.739902 9 H 2.151492 3.092454 2.706150 3.314468 4.019187 10 H 3.431636 4.588796 3.666493 4.865328 5.490813 11 H 2.664038 3.967078 2.390726 4.608970 4.621672 12 C 3.043371 3.955354 3.230406 4.303431 4.690615 13 C 4.339988 5.172248 4.549320 5.387910 5.917904 14 H 2.719313 3.406331 2.856050 3.839194 3.980100 15 H 4.976057 5.639587 5.171905 5.820853 6.287476 16 H 4.981171 5.904841 5.210415 6.067734 6.729876 6 7 8 9 10 6 C 0.000000 7 C 1.558046 0.000000 8 H 1.085721 2.164011 0.000000 9 H 1.088391 2.159575 1.754176 0.000000 10 H 2.168234 1.085970 2.551942 2.383259 0.000000 11 H 2.160506 1.089099 3.044636 2.537466 1.753763 12 C 2.501024 1.491689 2.666233 3.417813 2.152017 13 C 3.635901 2.504806 3.578707 4.463454 2.679964 14 H 2.728173 2.188140 2.891695 3.768966 3.083925 15 H 4.476954 3.475813 4.324563 5.391665 3.748585 16 H 4.012822 2.779461 3.939684 4.645674 2.513447 11 12 13 14 15 11 H 0.000000 12 C 2.124931 0.000000 13 C 3.141548 1.323594 0.000000 14 H 2.597130 1.081227 2.073907 0.000000 15 H 4.046594 2.089132 1.074634 2.395775 0.000000 16 H 3.427870 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 -1.611443 0.027136 0.356598 2 6 0 -2.529810 -0.777682 -0.154131 3 1 0 -1.542985 0.114349 1.432372 4 1 0 -2.639919 -0.918475 -1.215781 5 1 0 -3.201676 -1.321631 0.484145 6 6 0 -0.652305 0.865363 -0.432155 7 6 0 0.738872 0.912290 0.267796 8 1 0 -0.523848 0.454843 -1.429032 9 1 0 -1.009908 1.887532 -0.541178 10 1 0 1.339936 1.688139 -0.197083 11 1 0 0.584923 1.196955 1.307702 12 6 0 1.393917 -0.426178 0.200317 13 6 0 2.640913 -0.654803 -0.179988 14 1 0 0.777971 -1.263309 0.498433 15 1 0 3.041518 -1.651970 -0.183502 16 1 0 3.293122 0.136810 -0.506696 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0347430 1.7735809 1.5823537 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 216.8634254822 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\antihexadiene\ptfgauchehexopt.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689846664 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 0.016152927 0.005559706 0.000779830 2 6 -0.008675011 0.000008159 0.003092228 3 1 0.000616291 -0.003590534 -0.000130161 4 1 -0.000104435 0.001281116 0.001360053 5 1 0.000341395 -0.001167381 -0.001791600 6 6 -0.011093468 -0.003860652 -0.002128612 7 6 0.007748582 -0.007483976 0.006768444 8 1 0.000929036 -0.000534629 0.001708544 9 1 0.003163337 0.003418447 0.000623498 10 1 -0.001878562 0.002887569 -0.003123394 11 1 -0.000364938 -0.000899267 -0.000681945 12 6 -0.012175118 0.006297824 -0.013220941 13 6 0.008373789 0.000368594 0.004598682 14 1 -0.002321677 -0.002325716 0.002159471 15 1 -0.001015471 -0.001915245 0.000122097 16 1 0.000303324 0.001955984 -0.000136194 ------------------------------------------------------------------- Cartesian Forces: Max 0.016152927 RMS 0.005063105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008969086 RMS 0.002873292 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 3.95463 RFO step: Lambda=-7.40353809D-04 EMin= 6.63892756D-04 Quartic linear search produced a step of 0.19750. Iteration 1 RMS(Cart)= 0.09488200 RMS(Int)= 0.00514936 Iteration 2 RMS(Cart)= 0.00608333 RMS(Int)= 0.00030891 Iteration 3 RMS(Cart)= 0.00002412 RMS(Int)= 0.00030817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030817 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 2.05172 -0.00100 0.00059 0.02728 0.02787 2.07958 R8 2.05676 -0.00134 0.00126 0.03871 0.03997 2.09673 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 -0.01879 -0.02499 2.79390 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 -0.00392 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 1.99082 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 1.92578 -0.00153 0.00128 0.00990 0.01126 1.93704 A9 1.94747 -0.00563 0.00457 -0.04821 -0.04410 1.90338 A10 1.89466 -0.00199 -0.00161 -0.02770 -0.02922 1.86544 A11 1.88608 0.00087 -0.00131 0.03728 0.03638 1.92246 A12 1.87759 0.00098 0.00056 -0.00169 -0.00100 1.87659 A13 1.90012 0.00070 0.00000 0.05378 0.05411 1.95423 A14 1.88664 -0.00166 -0.00229 -0.02984 -0.03194 1.85470 A15 1.92277 0.00674 -0.00428 0.01183 0.00743 1.93020 A16 1.87574 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 2.22870 A20 2.01760 -0.00042 -0.00151 -0.04432 -0.04656 1.97104 A21 2.07395 0.00164 -0.00123 0.00964 0.00760 2.08155 A22 2.10880 0.00212 -0.00176 0.00811 0.00632 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 0.00343 0.00589 -3.10057 D5 -2.49215 0.00148 0.05847 0.05727 0.11542 -2.37673 D6 -0.39547 0.00268 0.05500 0.04865 0.10370 -0.29177 D7 1.69086 -0.00077 0.05940 0.02176 0.08154 1.77240 D8 0.66911 0.00120 0.05963 0.06922 0.12847 0.79758 D9 2.76579 0.00240 0.05617 0.06060 0.11675 2.88253 D10 -1.43107 -0.00105 0.06057 0.03372 0.09459 -1.33648 D11 -2.92792 0.00016 0.01102 0.03371 0.04474 -2.88317 D12 -0.89540 0.00060 0.01031 0.04195 0.05186 -0.84354 D13 1.19996 0.00190 0.00699 0.03921 0.04579 1.24576 D14 1.24005 -0.00116 0.01271 0.02055 0.03354 1.27359 D15 -3.01061 -0.00071 0.01200 0.02880 0.04065 -2.96996 D16 -0.91525 0.00059 0.00868 0.02606 0.03459 -0.88066 D17 -0.79144 -0.00172 0.01362 0.01724 0.03143 -0.76001 D18 1.24108 -0.00128 0.01292 0.02549 0.03854 1.27962 D19 -2.94674 0.00002 0.00959 0.02275 0.03248 -2.91427 D20 2.29592 -0.00031 -0.04897 0.13121 0.08247 2.37839 D21 -0.85257 0.00017 -0.04871 0.20617 0.15687 -0.69570 D22 0.17536 -0.00234 -0.04974 0.08094 0.03188 0.20724 D23 -2.97313 -0.00186 -0.04948 0.15591 0.10628 -2.86685 D24 -1.91065 0.00096 -0.05413 0.10615 0.05235 -1.85830 D25 1.22405 0.00144 -0.05387 0.18111 0.12675 1.35080 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 0.332431 0.001800 NO RMS Displacement 0.096448 0.001200 NO Predicted change in Energy=-4.902482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525665 4.625874 2.870497 2 6 0 0.613792 4.803766 2.213599 3 1 0 -0.808061 5.362883 3.623327 4 1 0 0.942069 4.110375 1.447510 5 1 0 1.258896 5.658326 2.420641 6 6 0 -1.486708 3.491749 2.738560 7 6 0 -3.003897 3.990473 2.692918 8 1 0 -1.307200 2.929078 1.810008 9 1 0 -1.339807 2.791893 3.586915 10 1 0 -3.714328 3.164810 2.858425 11 1 0 -3.122705 4.702463 3.536423 12 6 0 -3.291347 4.664335 1.408728 13 6 0 -4.363385 4.522032 0.639985 14 1 0 -2.472929 5.294620 1.068382 15 1 0 -4.449596 5.047456 -0.311812 16 1 0 -5.179137 3.863517 0.916827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327224 0.000000 3 H 1.090726 2.078849 0.000000 4 H 2.108287 1.084181 3.060378 0.000000 5 H 2.110210 1.090550 2.409575 1.855671 0.000000 6 C 1.492397 2.531614 2.178191 2.819302 3.511903 7 C 2.564547 3.738832 2.751520 4.139573 4.585550 8 H 2.148150 2.714323 3.075821 2.566336 3.795591 9 H 2.130626 3.122527 2.625655 3.394467 4.041025 10 H 3.507481 4.672751 3.723303 4.956492 5.580522 11 H 2.682152 3.965039 2.408585 4.608310 4.621371 12 C 3.128457 3.989658 3.399872 4.269683 4.766204 13 C 4.440052 5.227613 4.716746 5.382324 6.005993 14 H 2.736179 3.328710 3.050277 3.634335 3.985901 15 H 5.069720 5.663479 5.370810 5.748339 6.358172 16 H 5.104196 6.010301 5.355329 6.149125 6.850625 6 7 8 9 10 6 C 0.000000 7 C 1.597708 0.000000 8 H 1.100468 2.187434 0.000000 9 H 1.109543 2.237190 1.782493 0.000000 10 H 2.254673 1.101737 2.636098 2.511596 0.000000 11 H 2.186070 1.110201 3.069440 2.613724 1.781593 12 C 2.529849 1.478466 2.666268 3.472614 2.128170 13 C 3.706855 2.518988 3.639606 4.562872 2.680449 14 H 2.648107 2.149847 2.739475 3.727012 3.046541 15 H 4.528102 3.497951 4.343306 5.473429 3.759705 16 H 4.134121 2.811101 4.082015 4.797729 2.530545 11 12 13 14 15 11 H 0.000000 12 C 2.134708 0.000000 13 C 3.156137 1.326832 0.000000 14 H 2.619940 1.087613 2.086682 0.000000 15 H 4.085165 2.109166 1.090605 2.423476 0.000000 16 H 3.434389 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 -1.666070 0.075987 0.334982 2 6 0 -2.537386 -0.821316 -0.109064 3 1 0 -1.667676 0.314467 1.399317 4 1 0 -2.576380 -1.106408 -1.154364 5 1 0 -3.243711 -1.306350 0.565581 6 6 0 -0.675651 0.857447 -0.462288 7 6 0 0.756768 0.911666 0.243337 8 1 0 -0.525924 0.407258 -1.455234 9 1 0 -1.064801 1.884978 -0.616645 10 1 0 1.403446 1.688050 -0.195822 11 1 0 0.572006 1.195030 1.300746 12 6 0 1.420618 -0.407586 0.174487 13 6 0 2.687824 -0.663553 -0.124098 14 1 0 0.735045 -1.236002 0.337634 15 1 0 3.059007 -1.687490 -0.180631 16 1 0 3.392373 0.130597 -0.344713 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9913571 1.7264417 1.5360283 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 214.9260955085 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\antihexadiene\ptfgauchehexopt.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686071338 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 0.012134903 0.019328359 0.005894598 2 6 -0.006419683 -0.000064354 0.001626430 3 1 0.003478285 -0.005895734 -0.005235537 4 1 -0.000960826 0.004912911 0.005104534 5 1 -0.007284297 -0.010267609 -0.003199970 6 6 -0.018598646 -0.021494395 -0.008264351 7 6 0.007771416 -0.008728031 0.030200050 8 1 0.001342910 0.003802591 0.010298520 9 1 -0.005690139 0.010469050 -0.010514293 10 1 0.011657126 0.006371239 -0.000047643 11 1 -0.000856330 -0.008903427 -0.011077154 12 6 0.001660132 0.011376115 -0.027149439 13 6 0.006499193 0.000127700 0.002367009 14 1 -0.008764855 -0.000257259 0.000740143 15 1 -0.000179453 -0.006016989 0.011557274 16 1 0.004210264 0.005239832 -0.002300172 ------------------------------------------------------------------- Cartesian Forces: Max 0.030200050 RMS 0.009986737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021258305 RMS 0.006574439 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 0.28345 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 3.18409 RFO step: Lambda=-8.40788198D-04 EMin= 7.79286196D-04 Quartic linear search produced a step of -0.91126. Iteration 1 RMS(Cart)= 0.11861026 RMS(Int)= 0.01189248 Iteration 2 RMS(Cart)= 0.02035015 RMS(Int)= 0.00031577 Iteration 3 RMS(Cart)= 0.00031309 RMS(Int)= 0.00019068 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019068 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 -0.01583 -0.00578 2.81444 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 0.01854 -0.04976 2.96947 R7 2.07958 -0.01041 -0.02540 0.00068 -0.02472 2.05487 R8 2.09673 -0.01540 -0.03642 -0.00138 -0.03781 2.05892 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 2.79390 0.01695 0.02277 -0.00286 0.01991 2.81380 R12 2.50735 -0.01517 -0.00558 0.00143 -0.00414 2.50320 R13 2.05529 -0.00698 -0.01100 0.00095 -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 1.99082 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 -0.00692 -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 1.92007 A8 1.93704 -0.00072 -0.01026 0.00972 -0.00065 1.93638 A9 1.90338 0.00303 0.04018 0.00675 0.04642 1.94980 A10 1.86544 0.00409 0.02663 -0.00167 0.02507 1.89051 A11 1.92246 -0.00276 -0.03315 -0.00723 -0.04024 1.88222 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 1.87839 A17 1.92483 0.00348 0.03124 0.01446 0.04545 1.97028 A18 1.92499 -0.00215 -0.00683 0.00394 -0.00291 1.92207 A19 2.22870 -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 -3.13206 D2 0.00711 -0.00004 0.00721 -0.00589 0.00118 0.00830 D3 0.04475 -0.00057 -0.00880 -0.04674 -0.05541 -0.01066 D4 -3.10057 -0.00043 -0.00537 -0.04768 -0.05292 3.12969 D5 -2.37673 -0.00099 -0.10518 0.19298 0.08777 -2.28896 D6 -0.29177 0.00166 -0.09449 0.18897 0.09441 -0.19736 D7 1.77240 0.00244 -0.07430 0.20592 0.13198 1.90438 D8 0.79758 -0.00134 -0.11707 0.15264 0.03535 0.83293 D9 2.88253 0.00130 -0.10639 0.14862 0.04199 2.92453 D10 -1.33648 0.00209 -0.08620 0.16557 0.07957 -1.25691 D11 -2.88317 0.00045 -0.04077 0.06084 0.01997 -2.86321 D12 -0.84354 -0.00068 -0.04725 0.05605 0.00870 -0.83485 D13 1.24576 -0.00052 -0.04173 0.05474 0.01276 1.25851 D14 1.27359 0.00049 -0.03056 0.05768 0.02715 1.30074 D15 -2.96996 -0.00065 -0.03704 0.05288 0.01588 -2.95408 D16 -0.88066 -0.00049 -0.03152 0.05158 0.01994 -0.86072 D17 -0.76001 0.00028 -0.02864 0.05568 0.02726 -0.73275 D18 1.27962 -0.00086 -0.03512 0.05089 0.01599 1.29561 D19 -2.91427 -0.00070 -0.02959 0.04958 0.02005 -2.89422 D20 2.37839 -0.00261 -0.07515 -0.15567 -0.23108 2.14732 D21 -0.69570 -0.00427 -0.14295 -0.13033 -0.27327 -0.96896 D22 0.20724 0.00194 -0.02905 -0.14707 -0.17604 0.03120 D23 -2.86685 0.00029 -0.09685 -0.12173 -0.21823 -3.08508 D24 -1.85830 0.00107 -0.04770 -0.16246 -0.21039 -2.06869 D25 1.35080 -0.00058 -0.11550 -0.13712 -0.25258 1.09822 D26 -3.10094 -0.00172 -0.05420 0.03390 -0.02048 -3.12142 D27 0.01530 -0.00013 -0.04122 0.03770 -0.00371 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 0.453243 0.001800 NO RMS Displacement 0.135553 0.001200 NO Predicted change in Energy=-5.550954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549020 4.590307 2.892602 2 6 0 0.524838 4.780946 2.140532 3 1 0 -0.765070 5.307774 3.675173 4 1 0 0.789076 4.108685 1.341280 5 1 0 1.169938 5.624958 2.309949 6 6 0 -1.525878 3.474903 2.752091 7 6 0 -2.991561 4.041428 2.744810 8 1 0 -1.364820 2.931707 1.823968 9 1 0 -1.446857 2.763913 3.573881 10 1 0 -3.679984 3.219787 2.927311 11 1 0 -3.081218 4.738358 3.578050 12 6 0 -3.255956 4.743720 1.458730 13 6 0 -4.232119 4.465000 0.607797 14 1 0 -2.560274 5.534466 1.209492 15 1 0 -4.334387 5.017219 -0.309718 16 1 0 -4.946718 3.680478 0.794985 --------------------------------------------------------------------- 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 2.089212 1.075738 2.389288 1.839146 0.000000 6 C 1.489336 2.507028 2.188681 2.784076 3.476442 7 C 2.507810 3.643775 2.725154 4.033315 4.473784 8 H 2.135055 2.662837 3.071214 2.501506 3.730251 9 H 2.146151 3.163936 2.635588 3.433994 4.078078 10 H 3.417962 4.553764 3.662747 4.824741 5.448645 11 H 2.627505 3.882255 2.387092 4.514288 4.523988 12 C 3.067087 3.841958 3.381610 4.096260 4.592351 13 C 4.336041 5.007768 4.705262 5.086979 5.781440 14 H 2.787370 3.309463 3.058386 3.642576 3.890203 15 H 4.976556 5.447166 5.357592 5.459039 6.126141 16 H 4.956565 5.741033 5.331956 5.777641 6.594665 6 7 8 9 10 6 C 0.000000 7 C 1.571378 0.000000 8 H 1.087388 2.173871 0.000000 9 H 1.089536 2.169219 1.759852 0.000000 10 H 2.176226 1.087349 2.580763 2.369120 0.000000 11 H 2.167396 1.089971 3.047426 2.563120 1.757282 12 C 2.505165 1.489000 2.644463 3.415602 2.158449 13 C 3.591940 2.507035 3.471522 4.410107 2.689899 14 H 2.773335 2.184575 2.929342 3.808673 3.092311 15 H 4.431832 3.476419 4.209549 5.338310 3.759968 16 H 3.946476 2.784734 3.801245 4.561950 2.522631 11 12 13 14 15 11 H 0.000000 12 C 2.126518 0.000000 13 C 3.197140 1.324639 0.000000 14 H 2.552496 1.082299 2.073852 0.000000 15 H 4.094256 2.089312 1.075749 2.392284 0.000000 16 H 3.513496 2.104690 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 -1.648110 0.115993 0.310649 2 6 0 -2.417638 -0.869737 -0.126717 3 1 0 -1.727671 0.410508 1.350257 4 1 0 -2.379484 -1.214649 -1.146589 5 1 0 -3.110091 -1.359504 0.534984 6 6 0 -0.643418 0.862491 -0.496479 7 6 0 0.722116 0.934562 0.277700 8 1 0 -0.469547 0.371827 -1.451168 9 1 0 -0.966726 1.883084 -0.698842 10 1 0 1.338011 1.704953 -0.180010 11 1 0 0.507269 1.247566 1.299417 12 6 0 1.374410 -0.403957 0.278331 13 6 0 2.586154 -0.677838 -0.181380 14 1 0 0.774822 -1.212908 0.675145 15 1 0 2.968390 -1.683060 -0.155661 16 1 0 3.223942 0.083099 -0.600150 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5009571 1.8461094 1.6263859 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 217.2947922732 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.030465 0.005257 -0.003626 Ang= 3.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011925 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) = -231.690270699 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 0.017572156 0.010378007 -0.001529456 2 6 -0.008458313 -0.000763006 0.005512301 3 1 0.000974233 -0.004248301 -0.001708363 4 1 -0.000255781 0.001969958 0.001580369 5 1 0.000339481 -0.002305025 -0.001807864 6 6 -0.015912558 -0.005627091 -0.002022776 7 6 0.009965003 -0.009217604 0.009715815 8 1 0.000999507 0.000323367 0.003064306 9 1 0.002914484 0.003443951 -0.000187703 10 1 -0.001509149 0.003901377 -0.004291821 11 1 -0.001045457 -0.001678337 -0.001323232 12 6 -0.010338813 0.005704678 -0.016232622 13 6 0.007877562 0.001258654 0.006623319 14 1 -0.002587378 -0.003260861 0.002309971 15 1 -0.001586187 -0.002107941 0.001145293 16 1 0.001051208 0.002228172 -0.000847537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017572156 RMS 0.006032281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010633133 RMS 0.003293704 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 --- 0.31848 0.31876 0.32481 0.33010 0.33862 Eigenvalues --- 0.33874 0.33875 0.33884 0.34984 0.49683 Eigenvalues --- 0.60481 2.34600 RFO step: Lambda=-4.33735366D-04 EMin= 1.78071853D-03 Quartic linear search produced a step of -0.08719. Iteration 1 RMS(Cart)= 0.03058649 RMS(Int)= 0.00046616 Iteration 2 RMS(Cart)= 0.00066864 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 2.81444 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 2.96947 -0.00283 -0.00220 0.00703 0.00484 2.97431 R7 2.05487 -0.00263 -0.00027 0.00004 -0.00023 2.05464 R8 2.05892 -0.00218 -0.00019 0.00122 0.00103 2.05996 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 2.81888 R12 2.50320 -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 2.19700 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 1.92007 0.00790 0.00091 0.00271 0.00362 1.92368 A8 1.93638 -0.00231 -0.00092 0.00019 -0.00073 1.93566 A9 1.94980 -0.00506 -0.00020 -0.00201 -0.00221 1.94759 A10 1.89051 -0.00178 0.00036 -0.00307 -0.00271 1.88780 A11 1.88222 0.00024 0.00034 0.00079 0.00113 1.88335 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 1.87839 0.00070 -0.00023 0.00135 0.00113 1.87952 A17 1.97028 -0.00568 -0.00097 -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 -3.13206 -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 0.00309 -0.00756 D4 3.12969 0.00049 0.00410 0.00795 0.01207 -3.14143 D5 -2.28896 0.00084 -0.01772 0.03200 0.01429 -2.27467 D6 -0.19736 0.00228 -0.01727 0.03006 0.01280 -0.18456 D7 1.90438 -0.00146 -0.01862 0.03050 0.01189 1.91628 D8 0.83293 0.00133 -0.01428 0.04771 0.03341 0.86634 D9 2.92453 0.00276 -0.01384 0.04576 0.03192 2.95644 D10 -1.25691 -0.00097 -0.01518 0.04621 0.03101 -1.22590 D11 -2.86321 -0.00071 -0.00564 0.01410 0.00845 -2.85476 D12 -0.83485 0.00023 -0.00528 0.01770 0.01242 -0.82243 D13 1.25851 0.00153 -0.00510 0.02181 0.01670 1.27521 D14 1.30074 -0.00157 -0.00529 0.01414 0.00884 1.30958 D15 -2.95408 -0.00063 -0.00493 0.01774 0.01281 -2.94127 D16 -0.86072 0.00066 -0.00475 0.02185 0.01710 -0.84363 D17 -0.73275 -0.00195 -0.00512 0.01378 0.00866 -0.72409 D18 1.29561 -0.00101 -0.00475 0.01738 0.01263 1.30824 D19 -2.89422 0.00029 -0.00458 0.02149 0.01691 -2.87730 D20 2.14732 0.00027 0.01296 0.03441 0.04736 2.19467 D21 -0.96896 0.00015 0.01015 0.03190 0.04205 -0.92691 D22 0.03120 -0.00202 0.01257 0.03424 0.04680 0.07800 D23 -3.08508 -0.00214 0.00976 0.03173 0.04149 -3.04359 D24 -2.06869 0.00172 0.01378 0.03610 0.04988 -2.01881 D25 1.09822 0.00161 0.01097 0.03359 0.04457 1.14279 D26 -3.12142 -0.00012 -0.00340 -0.00005 -0.00345 -3.12488 D27 0.01159 0.00034 -0.00362 0.00501 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 0.010633 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.093752 0.001800 NO RMS Displacement 0.030436 0.001200 NO Predicted change in Energy=-2.251168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540044 4.593298 2.904309 2 6 0 0.531538 4.793811 2.153460 3 1 0 -0.746682 5.288545 3.708270 4 1 0 0.791695 4.132564 1.343730 5 1 0 1.185537 5.628833 2.336418 6 6 0 -1.519531 3.476606 2.751108 7 6 0 -2.988839 4.040570 2.732211 8 1 0 -1.351337 2.937777 1.821848 9 1 0 -1.445130 2.762478 3.571332 10 1 0 -3.680893 3.221443 2.914077 11 1 0 -3.083981 4.744387 3.559247 12 6 0 -3.252775 4.727818 1.434848 13 6 0 -4.256177 4.467620 0.612077 14 1 0 -2.535074 5.488694 1.159881 15 1 0 -4.362938 5.003973 -0.314900 16 1 0 -4.995379 3.715232 0.833018 --------------------------------------------------------------------- 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 2.102668 1.077307 3.048597 0.000000 5 H 2.091043 1.076313 2.394001 1.838304 0.000000 6 C 1.493274 2.509800 2.190110 2.784378 3.481586 7 C 2.516292 3.646283 2.745434 4.028496 4.483821 8 H 2.137912 2.664591 3.074135 2.499740 3.733938 9 H 2.148488 3.169209 2.624423 3.441326 4.081839 10 H 3.427392 4.560204 3.676038 4.827026 5.459978 11 H 2.631232 3.879518 2.404430 4.505964 4.528392 12 C 3.088093 3.852503 3.429776 4.089055 4.617712 13 C 4.368039 5.040285 4.751514 5.111613 5.825291 14 H 2.797303 3.297601 3.119726 3.597260 3.904718 15 H 5.014627 5.485697 5.417028 5.484584 6.181061 16 H 4.991118 5.783919 5.365988 5.824537 6.642726 6 7 8 9 10 6 C 0.000000 7 C 1.573937 0.000000 8 H 1.087267 2.174012 0.000000 9 H 1.090083 2.172713 1.760744 0.000000 10 H 2.182465 1.087650 2.588487 2.375136 0.000000 11 H 2.169761 1.090138 3.047040 2.571758 1.758383 12 C 2.510419 1.491684 2.639978 3.419752 2.154198 13 C 3.612034 2.506688 3.498866 4.423424 2.680133 14 H 2.758954 2.185220 2.889050 3.799385 3.087156 15 H 4.451766 3.478675 4.231384 5.351701 3.750853 16 H 3.977126 2.781903 3.855032 4.583708 2.510480 11 12 13 14 15 11 H 0.000000 12 C 2.131159 0.000000 13 C 3.183781 1.323431 0.000000 14 H 2.571430 1.081496 2.074820 0.000000 15 H 4.088048 2.090537 1.076271 2.398129 0.000000 16 H 3.484959 2.103378 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 -1.661566 0.119669 0.312620 2 6 0 -2.427165 -0.869709 -0.120115 3 1 0 -1.759898 0.438216 1.342804 4 1 0 -2.378511 -1.225365 -1.135858 5 1 0 -3.133637 -1.348569 0.535659 6 6 0 -0.648549 0.860594 -0.496511 7 6 0 0.721902 0.925506 0.274806 8 1 0 -0.477654 0.367306 -1.450246 9 1 0 -0.967486 1.882951 -0.699846 10 1 0 1.341807 1.696830 -0.176593 11 1 0 0.510541 1.228527 1.300430 12 6 0 1.379677 -0.413185 0.255813 13 6 0 2.608754 -0.664914 -0.165462 14 1 0 0.768759 -1.233925 0.606238 15 1 0 3.000078 -1.667497 -0.158127 16 1 0 3.257672 0.113762 -0.531373 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5964796 1.8262088 1.6107079 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 216.9546495248 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000554 0.000538 -0.000599 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690626117 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 0.015135313 0.007792660 0.000272482 2 6 -0.006939343 -0.001025653 0.004592627 3 1 0.000445633 -0.003326468 -0.002112912 4 1 -0.000414401 0.002120986 0.001301139 5 1 -0.000350788 -0.002367124 -0.001757425 6 6 -0.015801809 -0.004305100 -0.002499415 7 6 0.010247075 -0.008630639 0.008627473 8 1 0.001218574 0.000150849 0.003064089 9 1 0.002811713 0.003783596 -0.000557174 10 1 -0.000630206 0.003625335 -0.003484028 11 1 -0.001082129 -0.001562547 -0.001662885 12 6 -0.008868510 0.005425617 -0.013492009 13 6 0.006589176 0.001120734 0.005163099 14 1 -0.002380674 -0.002691454 0.001940992 15 1 -0.001301626 -0.002032607 0.001620935 16 1 0.001322003 0.001921817 -0.001016988 ------------------------------------------------------------------- Cartesian Forces: Max 0.015801809 RMS 0.005358073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008795153 RMS 0.002863985 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= 3.0189D+00 4.0779D-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 0.42542 Eigenvalues --- 0.60486 0.76045 RFO step: Lambda=-8.64319403D-04 EMin= 1.74247304D-03 Quartic linear search produced a step of 1.54690. Iteration 1 RMS(Cart)= 0.05781024 RMS(Int)= 0.00163457 Iteration 2 RMS(Cart)= 0.00237820 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 2.49366 R2 2.04616 -0.00379 -0.00194 -0.00598 -0.00792 2.03824 R3 2.82188 0.00779 0.01151 0.00460 0.01612 2.83800 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 2.05464 -0.00251 -0.00036 -0.00622 -0.00657 2.04806 R8 2.05996 -0.00271 0.00160 -0.00790 -0.00630 2.05366 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 2.81888 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 2.19700 -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 0.00612 0.00437 0.01045 2.11991 A6 2.04567 -0.00164 -0.00371 -0.00407 -0.00781 2.03786 A7 1.92368 0.00634 0.00560 0.00153 0.00714 1.93082 A8 1.93566 -0.00204 -0.00112 -0.00612 -0.00727 1.92839 A9 1.94759 -0.00452 -0.00342 -0.00641 -0.00986 1.93772 A10 1.88780 -0.00102 -0.00419 0.00717 0.00300 1.89080 A11 1.88335 0.00053 0.00175 0.00367 0.00544 1.88879 A12 1.88375 0.00074 0.00132 0.00080 0.00206 1.88581 A13 1.89877 0.00072 0.00783 0.00129 0.00913 1.90791 A14 1.87937 -0.00070 -0.00001 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 1.88218 A17 1.96040 -0.00445 -0.01529 -0.00848 -0.02378 1.93662 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 2.11862 A23 2.12925 -0.00033 -0.00077 0.00016 -0.00062 2.12863 A24 2.04482 -0.00167 -0.00413 -0.00477 -0.00891 2.03591 D1 3.13463 0.00055 -0.02552 0.03221 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 -0.00554 D4 -3.14143 0.00000 0.01867 -0.02524 -0.00656 3.13520 D5 -2.27467 0.00090 0.02211 0.06061 0.08272 -2.19194 D6 -0.18456 0.00244 0.01980 0.06663 0.08641 -0.09816 D7 1.91628 -0.00105 0.01840 0.05915 0.07759 1.99387 D8 0.86634 0.00083 0.05168 0.02657 0.07824 0.94458 D9 2.95644 0.00237 0.04937 0.03259 0.08192 3.03836 D10 -1.22590 -0.00112 0.04797 0.02511 0.07311 -1.15280 D11 -2.85476 -0.00047 0.01307 0.00134 0.01439 -2.84037 D12 -0.82243 0.00024 0.01921 0.00721 0.02643 -0.79600 D13 1.27521 0.00107 0.02584 0.00762 0.03347 1.30869 D14 1.30958 -0.00118 0.01368 0.00339 0.01705 1.32663 D15 -2.94127 -0.00047 0.01982 0.00926 0.02909 -2.91218 D16 -0.84363 0.00035 0.02645 0.00967 0.03613 -0.80749 D17 -0.72409 -0.00180 0.01340 -0.00325 0.01013 -0.71397 D18 1.30824 -0.00109 0.01954 0.00262 0.02217 1.33040 D19 -2.87730 -0.00027 0.02617 0.00303 0.02921 -2.84809 D20 2.19467 -0.00009 0.07326 0.00149 0.07473 2.26940 D21 -0.92691 -0.00013 0.06505 0.00142 0.06648 -0.86043 D22 0.07800 -0.00184 0.07239 0.00185 0.07427 0.15227 D23 -3.04359 -0.00188 0.06419 0.00178 0.06603 -2.97756 D24 -2.01881 0.00145 0.07715 0.01018 0.08728 -1.93153 D25 1.14279 0.00141 0.06894 0.01011 0.07904 1.22183 D26 -3.12488 -0.00008 -0.00534 -0.00315 -0.00852 -3.13340 D27 0.01297 0.00008 0.00214 -0.01459 -0.01248 0.00049 D28 -0.00394 -0.00006 0.00300 -0.00313 -0.00010 -0.00405 D29 3.13390 0.00010 0.01048 -0.01457 -0.00406 3.12984 Item Value Threshold Converged? Maximum Force 0.008795 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.163045 0.001800 NO RMS Displacement 0.057867 0.001200 NO Predicted change in Energy=-6.464213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518853 4.583425 2.947441 2 6 0 0.518379 4.819204 2.166495 3 1 0 -0.696641 5.227395 3.794232 4 1 0 0.735058 4.203868 1.311506 5 1 0 1.187723 5.638088 2.355247 6 6 0 -1.512824 3.472830 2.763020 7 6 0 -2.977959 4.043215 2.711794 8 1 0 -1.321118 2.941914 1.837831 9 1 0 -1.454806 2.758102 3.579611 10 1 0 -3.683013 3.237274 2.885218 11 1 0 -3.088748 4.761881 3.519081 12 6 0 -3.233543 4.704576 1.389987 13 6 0 -4.277998 4.474424 0.617711 14 1 0 -2.480962 5.407692 1.073601 15 1 0 -4.399255 4.977235 -0.324039 16 1 0 -5.045449 3.772527 0.892196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319590 0.000000 3 H 1.078592 2.071817 0.000000 4 H 2.095862 1.075450 3.043238 0.000000 5 H 2.091748 1.074346 2.406279 1.830652 0.000000 6 C 1.501803 2.508855 2.192727 2.773857 3.485338 7 C 2.528746 3.622691 2.788972 3.971537 4.474779 8 H 2.137621 2.648771 3.072605 2.469292 3.719053 9 H 2.146497 3.184100 2.591965 3.468435 4.095894 10 H 3.439172 4.546511 3.702068 4.788551 5.456084 11 H 2.638746 3.852810 2.452466 4.450422 4.517793 12 C 3.132073 3.833148 3.534063 4.000832 4.620689 13 C 4.423878 5.052013 4.845965 5.068065 5.852116 14 H 2.835589 3.246041 3.258549 3.442176 3.892936 15 H 5.090696 5.514604 5.543653 5.443737 6.231342 16 H 5.037029 5.803064 5.426840 5.811724 6.668829 6 7 8 9 10 6 C 0.000000 7 C 1.573081 0.000000 8 H 1.083788 2.172970 0.000000 9 H 1.086748 2.173617 1.756546 0.000000 10 H 2.186353 1.084767 2.600540 2.382581 0.000000 11 H 2.171824 1.086493 3.043583 2.586225 1.754810 12 C 2.522557 1.499965 2.639112 3.427406 2.142595 13 C 3.640293 2.502245 3.546889 4.437231 2.650686 14 H 2.745017 2.189173 2.830080 3.788589 3.072067 15 H 4.486051 3.479764 4.276815 5.369619 3.720188 16 H 4.008647 2.767441 3.931259 4.598258 2.472826 11 12 13 14 15 11 H 0.000000 12 C 2.134781 0.000000 13 C 3.148793 1.319192 0.000000 14 H 2.601316 1.077427 2.075612 0.000000 15 H 4.066125 2.090721 1.074437 2.412165 0.000000 16 H 3.421700 2.097503 1.075631 3.046845 1.829785 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 -1.696260 0.140277 0.310164 2 6 0 -2.409792 -0.888712 -0.106215 3 1 0 -1.844096 0.511758 1.311917 4 1 0 -2.296682 -1.292761 -1.096439 5 1 0 -3.132791 -1.364121 0.530558 6 6 0 -0.659433 0.865214 -0.499076 7 6 0 0.712078 0.910249 0.270023 8 1 0 -0.501858 0.366242 -1.448178 9 1 0 -0.968324 1.886979 -0.703045 10 1 0 1.343629 1.676220 -0.167185 11 1 0 0.512210 1.191662 1.300230 12 6 0 1.381960 -0.430866 0.219384 13 6 0 2.635913 -0.637878 -0.134191 14 1 0 0.758720 -1.267482 0.488634 15 1 0 3.054936 -1.626979 -0.156885 16 1 0 3.287463 0.168777 -0.420149 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6784864 1.8141335 1.5968350 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 216.7782067486 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000692 0.001678 -0.003027 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691476443 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 0.006733862 0.002388134 0.000312322 2 6 -0.003545459 -0.000388871 0.001470150 3 1 0.000189569 -0.001143492 -0.000301240 4 1 0.000101357 0.000746737 0.000475883 5 1 0.000011271 -0.000960341 -0.000607596 6 6 -0.012358287 0.000804280 -0.001828251 7 6 0.009859157 -0.006290998 0.002672547 8 1 0.001059671 -0.001280865 0.001026572 9 1 0.002209922 0.002008056 0.000817969 10 1 -0.000583234 0.001291600 -0.001321874 11 1 -0.000824796 -0.000029887 0.000149556 12 6 -0.005030026 0.002846354 -0.005328967 13 6 0.003589540 0.000148637 0.001351688 14 1 -0.001069149 -0.000241519 0.000810170 15 1 -0.000609291 -0.000690547 0.000611240 16 1 0.000265892 0.000792721 -0.000310169 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358287 RMS 0.003124029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957613 RMS 0.001514766 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= 3.0189D+00 8.5560D-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 --- 0.22388 0.27014 0.28166 0.29349 0.31604 Eigenvalues --- 0.31849 0.31921 0.32327 0.33582 0.33869 Eigenvalues --- 0.33875 0.33878 0.34007 0.34315 0.38852 Eigenvalues --- 0.60487 0.62423 RFO step: Lambda=-6.05874950D-04 EMin= 1.59345141D-03 Quartic linear search produced a step of 0.50027. Iteration 1 RMS(Cart)= 0.05050005 RMS(Int)= 0.00155416 Iteration 2 RMS(Cart)= 0.00197455 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000196 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 2.49366 -0.00360 -0.00392 -0.00014 -0.00405 2.48961 R2 2.03824 -0.00095 -0.00396 -0.00010 -0.00406 2.03418 R3 2.83800 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 -0.01384 -0.01465 2.95805 R7 2.04806 -0.00006 -0.00329 -0.00004 -0.00333 2.04474 R8 2.05366 -0.00059 -0.00315 -0.00123 -0.00439 2.04927 R9 2.04991 -0.00079 -0.00273 -0.00113 -0.00385 2.04606 R10 2.05317 0.00018 -0.00345 -0.00019 -0.00364 2.04953 R11 2.83452 0.00427 0.00783 0.00490 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 0.00126 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 2.11991 0.00073 0.00523 -0.00001 0.00516 2.12507 A6 2.03786 -0.00078 -0.00391 -0.00084 -0.00481 2.03305 A7 1.93082 0.00331 0.00357 -0.00023 0.00335 1.93417 A8 1.92839 -0.00107 -0.00364 -0.00088 -0.00456 1.92383 A9 1.93772 -0.00293 -0.00493 -0.00361 -0.00857 1.92916 A10 1.89080 -0.00024 0.00150 0.00624 0.00774 1.89855 A11 1.88879 0.00071 0.00272 0.00027 0.00300 1.89179 A12 1.88581 0.00024 0.00103 -0.00156 -0.00061 1.88520 A13 1.90791 -0.00032 0.00457 -0.00399 0.00060 1.90851 A14 1.88664 -0.00027 0.00363 0.00262 0.00624 1.89288 A15 1.92545 0.00374 0.00350 0.00526 0.00877 1.93422 A16 1.88218 0.00029 0.00133 -0.00225 -0.00103 1.88114 A17 1.93662 -0.00191 -0.01189 0.00388 -0.00804 1.92858 A18 1.92383 -0.00158 -0.00063 -0.00573 -0.00646 1.91737 A19 2.18202 -0.00021 -0.00639 -0.00085 -0.00727 2.17474 A20 2.01251 -0.00006 -0.00019 0.00270 0.00248 2.01499 A21 2.08860 0.00028 0.00664 -0.00175 0.00485 2.09345 A22 2.11862 0.00084 0.00476 0.00047 0.00521 2.12382 A23 2.12863 -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 -0.00554 0.00008 0.00101 -0.00341 -0.00238 -0.00792 D4 3.13520 0.00018 -0.00328 0.02059 0.01732 -3.13067 D5 -2.19194 0.00052 0.04138 0.05469 0.09608 -2.09586 D6 -0.09816 0.00168 0.04323 0.06177 0.10497 0.00681 D7 1.99387 -0.00064 0.03882 0.05689 0.09575 2.08962 D8 0.94458 0.00049 0.03914 0.07312 0.11225 1.05683 D9 3.03836 0.00165 0.04098 0.08020 0.12113 -3.12369 D10 -1.15280 -0.00067 0.03657 0.07532 0.11192 -1.04088 D11 -2.84037 0.00000 0.00720 -0.01419 -0.00699 -2.84737 D12 -0.79600 0.00002 0.01322 -0.01758 -0.00437 -0.80037 D13 1.30869 0.00016 0.01674 -0.01981 -0.00304 1.30564 D14 1.32663 -0.00057 0.00853 -0.01697 -0.00844 1.31819 D15 -2.91218 -0.00055 0.01455 -0.02036 -0.00582 -2.91801 D16 -0.80749 -0.00041 0.01808 -0.02259 -0.00450 -0.81199 D17 -0.71397 -0.00111 0.00507 -0.01862 -0.01356 -0.72753 D18 1.33040 -0.00109 0.01109 -0.02201 -0.01094 1.31946 D19 -2.84809 -0.00094 0.01461 -0.02424 -0.00961 -2.85770 D20 2.26940 -0.00041 0.03738 -0.05782 -0.02045 2.24895 D21 -0.86043 -0.00043 0.03326 -0.06776 -0.03449 -0.89492 D22 0.15227 -0.00126 0.03715 -0.05891 -0.02172 0.13055 D23 -2.97756 -0.00128 0.03303 -0.06885 -0.03576 -3.01332 D24 -1.93153 0.00062 0.04366 -0.05488 -0.01128 -1.94282 D25 1.22183 0.00060 0.03954 -0.06482 -0.02532 1.19651 D26 -3.13340 -0.00008 -0.00426 -0.01045 -0.01473 3.13506 D27 0.00049 0.00025 -0.00624 0.00341 -0.00285 -0.00236 D28 -0.00405 -0.00006 -0.00005 -0.00009 -0.00012 -0.00417 D29 3.12984 0.00027 -0.00203 0.01378 0.01176 -3.14159 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.193206 0.001800 NO RMS Displacement 0.050482 0.001200 NO Predicted change in Energy=-4.278171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510230 4.568964 2.971493 2 6 0 0.475591 4.837108 2.139677 3 1 0 -0.624206 5.156184 3.866428 4 1 0 0.632817 4.262801 1.245675 5 1 0 1.173494 5.629416 2.328131 6 6 0 -1.521518 3.468081 2.786585 7 6 0 -2.972065 4.051775 2.712590 8 1 0 -1.318464 2.922926 1.874249 9 1 0 -1.476400 2.767415 3.613032 10 1 0 -3.687704 3.256459 2.878814 11 1 0 -3.091468 4.776846 3.510274 12 6 0 -3.216553 4.711651 1.380321 13 6 0 -4.249217 4.464147 0.601443 14 1 0 -2.476387 5.430709 1.078060 15 1 0 -4.380243 4.966615 -0.337187 16 1 0 -5.007455 3.752553 0.871348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317445 0.000000 3 H 1.076442 2.071964 0.000000 4 H 2.092544 1.074146 3.040821 0.000000 5 H 2.091268 1.072537 2.412889 1.825289 0.000000 6 C 1.506266 2.506226 2.195660 2.765347 3.484916 7 C 2.528863 3.582082 2.839631 3.897634 4.452238 8 H 2.136967 2.636888 3.072168 2.449055 3.706879 9 H 2.142576 3.203853 2.548855 3.505617 4.106575 10 H 3.439128 4.514178 3.737561 4.727238 5.437410 11 H 2.645050 3.821790 2.521532 4.388958 4.507132 12 C 3.142669 3.771509 3.619199 3.877789 4.584010 13 C 4.428109 4.982878 4.927449 4.928472 5.809053 14 H 2.862423 3.192736 3.358710 3.325546 3.863133 15 H 5.107102 5.452591 5.640402 5.303922 6.195742 16 H 5.030126 5.731380 5.491226 5.675663 6.621855 6 7 8 9 10 6 C 0.000000 7 C 1.565331 0.000000 8 H 1.082027 2.170602 0.000000 9 H 1.084427 2.167346 1.752853 0.000000 10 H 2.178452 1.082727 2.594937 2.380779 0.000000 11 H 2.168257 1.084567 3.042556 2.580081 1.750947 12 C 2.529267 1.506702 2.654476 3.434120 2.141273 13 C 3.634191 2.501622 3.547494 4.431375 2.638225 14 H 2.771776 2.195187 2.874662 3.810405 3.072030 15 H 4.491756 3.481529 4.294369 5.373362 3.707683 16 H 3.987583 2.760891 3.911873 4.577737 2.453115 11 12 13 14 15 11 H 0.000000 12 C 2.134619 0.000000 13 C 3.146341 1.316931 0.000000 14 H 2.592591 1.075291 2.074689 0.000000 15 H 4.062009 2.090219 1.072692 2.417225 0.000000 16 H 3.418203 2.094339 1.074309 3.043886 1.824252 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 -1.714663 0.153663 0.295809 2 6 0 -2.351899 -0.928094 -0.103435 3 1 0 -1.946744 0.582691 1.255393 4 1 0 -2.161056 -1.375406 -1.061182 5 1 0 -3.100607 -1.398563 0.503550 6 6 0 -0.662717 0.880236 -0.500643 7 6 0 0.697203 0.913640 0.273801 8 1 0 -0.509315 0.389865 -1.452897 9 1 0 -0.970844 1.901605 -0.695184 10 1 0 1.337155 1.673012 -0.157606 11 1 0 0.499408 1.192773 1.302999 12 6 0 1.372099 -0.432722 0.229326 13 6 0 2.622020 -0.631079 -0.134897 14 1 0 0.760206 -1.266304 0.524247 15 1 0 3.057568 -1.611329 -0.143633 16 1 0 3.261967 0.177794 -0.435448 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5173420 1.8456480 1.6117090 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 217.0770063227 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002565 0.002085 -0.003635 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692020391 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 0.003902441 -0.001736519 0.000540361 2 6 -0.000934617 -0.000884339 0.001084522 3 1 -0.000580693 0.000505688 0.000166208 4 1 -0.000166516 0.000283578 -0.000540736 5 1 0.000165237 0.000782990 -0.000342692 6 6 -0.007620401 0.003632693 -0.001494508 7 6 0.006905024 -0.003662054 -0.001378238 8 1 0.000458615 -0.001583788 -0.000303144 9 1 0.001902275 0.000661091 0.001789095 10 1 -0.001453133 0.000006495 -0.000888660 11 1 -0.000522881 0.000758162 0.001315598 12 6 -0.003282292 0.001141751 0.000044701 13 6 0.001310421 0.000161648 0.000501947 14 1 0.000177067 0.000194719 0.000208784 15 1 -0.000038354 -0.000060283 -0.000721658 16 1 -0.000222193 -0.000201830 0.000018421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007620401 RMS 0.001989495 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 0.003239949 RMS 0.000881515 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= 3.0189D+00 8.2850D-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 --- 0.12868 0.13184 0.15171 0.15972 0.16001 Eigenvalues --- 0.16011 0.16095 0.16236 0.18684 0.22000 Eigenvalues --- 0.22370 0.24675 0.27165 0.28287 0.31523 Eigenvalues --- 0.31822 0.31873 0.32310 0.33070 0.33870 Eigenvalues --- 0.33875 0.33878 0.33887 0.34418 0.42366 Eigenvalues --- 0.60489 0.63897 RFO step: Lambda=-4.02705021D-04 EMin= 1.89084878D-03 Quartic linear search produced a step of 0.47851. Iteration 1 RMS(Cart)= 0.03237311 RMS(Int)= 0.00046133 Iteration 2 RMS(Cart)= 0.00057869 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 2.94180 R7 2.04474 0.00114 -0.00159 0.00011 -0.00149 2.04325 R8 2.04927 0.00102 -0.00210 0.00029 -0.00181 2.04746 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 1.93417 0.00264 0.00160 0.00958 0.01117 1.94534 A8 1.92383 -0.00060 -0.00218 0.00019 -0.00211 1.92172 A9 1.92916 -0.00233 -0.00410 -0.01092 -0.01504 1.91412 A10 1.89855 -0.00050 0.00371 0.00241 0.00608 1.90463 A11 1.89179 0.00052 0.00144 0.00003 0.00152 1.89331 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 1.92858 -0.00134 -0.00385 -0.00934 -0.01323 1.91535 A18 1.91737 -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 -0.00398 2.02675 D1 3.12215 0.00080 -0.00916 0.02390 0.01474 3.13690 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 -3.13067 -0.00082 0.00829 -0.03030 -0.02202 3.13050 D5 -2.09586 0.00054 0.04598 -0.01271 0.03325 -2.06262 D6 0.00681 0.00124 0.05023 -0.00333 0.04685 0.05366 D7 2.08962 -0.00031 0.04582 -0.01184 0.03403 2.12365 D8 1.05683 -0.00009 0.05371 -0.04010 0.01360 1.07043 D9 -3.12369 0.00061 0.05796 -0.03072 0.02720 -3.09648 D10 -1.04088 -0.00094 0.05355 -0.03923 0.01438 -1.02650 D11 -2.84737 -0.00002 -0.00335 -0.03332 -0.03664 -2.88400 D12 -0.80037 0.00001 -0.00209 -0.03255 -0.03464 -0.83501 D13 1.30564 0.00007 -0.00146 -0.02845 -0.02987 1.27577 D14 1.31819 -0.00061 -0.00404 -0.04116 -0.04521 1.27298 D15 -2.91801 -0.00058 -0.00279 -0.04038 -0.04321 -2.96122 D16 -0.81199 -0.00052 -0.00215 -0.03628 -0.03844 -0.85043 D17 -0.72753 -0.00092 -0.00649 -0.04085 -0.04733 -0.77486 D18 1.31946 -0.00089 -0.00523 -0.04008 -0.04533 1.27413 D19 -2.85770 -0.00084 -0.00460 -0.03598 -0.04056 -2.89827 D20 2.24895 -0.00034 -0.00979 -0.02379 -0.03359 2.21536 D21 -0.89492 0.00001 -0.01650 -0.01391 -0.03042 -0.92534 D22 0.13055 -0.00112 -0.01039 -0.02624 -0.03657 0.09398 D23 -3.01332 -0.00077 -0.01711 -0.01637 -0.03341 -3.04673 D24 -1.94282 0.00008 -0.00540 -0.01747 -0.02292 -1.96574 D25 1.19651 0.00042 -0.01212 -0.00759 -0.01976 1.17674 D26 3.13506 0.00049 -0.00705 0.01153 0.00448 3.13954 D27 -0.00236 0.00016 -0.00136 0.00265 0.00129 -0.00107 D28 -0.00417 0.00013 -0.00006 0.00124 0.00119 -0.00298 D29 -3.14159 -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 0.098036 0.001800 NO RMS Displacement 0.032407 0.001200 NO Predicted change in Energy=-2.698017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501622 4.563952 2.975662 2 6 0 0.463718 4.829105 2.122430 3 1 0 -0.601532 5.154107 3.868520 4 1 0 0.595136 4.257532 1.223484 5 1 0 1.163538 5.624291 2.285255 6 6 0 -1.529494 3.467980 2.801471 7 6 0 -2.971697 4.047943 2.717098 8 1 0 -1.321768 2.902902 1.903352 9 1 0 -1.482075 2.786481 3.642434 10 1 0 -3.690753 3.251261 2.854489 11 1 0 -3.109427 4.757930 3.524710 12 6 0 -3.216269 4.733866 1.391588 13 6 0 -4.226045 4.465194 0.593573 14 1 0 -2.497250 5.482587 1.117586 15 1 0 -4.363586 4.977074 -0.337975 16 1 0 -4.960882 3.721443 0.837255 --------------------------------------------------------------------- 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 1.071719 2.417286 1.821666 0.000000 6 C 1.512620 2.507320 2.200621 2.761792 3.488349 7 C 2.536611 3.572943 2.857806 3.872610 4.446519 8 H 2.140462 2.635567 3.073850 2.443719 3.705206 9 H 2.136651 3.204503 2.536163 3.511427 4.110276 10 H 3.450854 4.503901 3.767275 4.694849 5.433179 11 H 2.672028 3.839117 2.562167 4.389742 4.532666 12 C 3.147614 3.753066 3.626106 3.844732 4.557873 13 C 4.422152 4.946080 4.933252 4.866591 5.766533 14 H 2.877302 3.194382 3.356975 3.327886 3.845113 15 H 5.105450 5.420179 5.646148 5.248316 6.152180 16 H 5.016733 5.683738 5.499548 5.595168 6.574652 6 7 8 9 10 6 C 0.000000 7 C 1.556736 0.000000 8 H 1.081241 2.166926 0.000000 9 H 1.083470 2.160210 1.750331 0.000000 10 H 2.172744 1.081951 2.576453 2.390635 0.000000 11 H 2.164078 1.084108 3.043955 2.559052 1.748481 12 C 2.536819 1.512376 2.683928 3.444713 2.136195 13 C 3.625002 2.501369 3.548395 4.432043 2.621434 14 H 2.798332 2.200396 2.941762 3.830721 3.069217 15 H 4.490608 3.483405 4.310266 5.380098 3.690929 16 H 3.961920 2.756314 3.879398 4.565663 2.429718 11 12 13 14 15 11 H 0.000000 12 C 2.135932 0.000000 13 C 3.150254 1.314785 0.000000 14 H 2.587303 1.073615 2.073261 0.000000 15 H 4.067097 2.089707 1.071783 2.420210 0.000000 16 H 3.424121 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 -1.722481 0.152028 0.292703 2 6 0 -2.330002 -0.941390 -0.114173 3 1 0 -1.967362 0.573391 1.250798 4 1 0 -2.113037 -1.386468 -1.066487 5 1 0 -3.069425 -1.436436 0.483124 6 6 0 -0.662066 0.892157 -0.491993 7 6 0 0.694581 0.921269 0.270953 8 1 0 -0.516893 0.422691 -1.455117 9 1 0 -0.981474 1.913142 -0.663677 10 1 0 1.345270 1.661243 -0.175881 11 1 0 0.511130 1.221226 1.296459 12 6 0 1.370269 -0.431634 0.251405 13 6 0 2.606575 -0.636615 -0.146329 14 1 0 0.769873 -1.254471 0.590689 15 1 0 3.048318 -1.613123 -0.142438 16 1 0 3.232350 0.163918 -0.492861 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3967692 1.8617832 1.6194401 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 217.1584998446 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000716 0.000204 -0.001068 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692349832 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 -0.001821954 -0.002917990 -0.000864682 2 6 0.000332556 -0.000001678 -0.000933591 3 1 -0.000415614 0.000743943 0.001300898 4 1 0.000017002 -0.000387746 -0.000882539 5 1 0.000875899 0.000879482 0.000582470 6 6 -0.001447163 0.003983667 0.000125748 7 6 0.002978581 0.000023615 -0.003912812 8 1 0.000324984 -0.001424345 -0.001056154 9 1 0.000940571 -0.000572110 0.002048537 10 1 -0.001182545 -0.001038701 -0.000045614 11 1 -0.000200096 0.001011693 0.001747783 12 6 -0.000235507 -0.000736712 0.003888315 13 6 -0.000611777 -0.000496708 -0.000989201 14 1 0.000936695 0.000907890 -0.000142315 15 1 0.000109446 0.000691176 -0.001193310 16 1 -0.000601079 -0.000665476 0.000326467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983667 RMS 0.001429404 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 0.002070220 RMS 0.000814137 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= 3.0189D+00 5.0242D-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 0.20223 0.22004 Eigenvalues --- 0.22394 0.24458 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 0.44119 Eigenvalues --- 0.60486 0.73389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.56272334D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31296 -0.31296 Iteration 1 RMS(Cart)= 0.05823330 RMS(Int)= 0.00112191 Iteration 2 RMS(Cart)= 0.00158633 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001395 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 2.94180 -0.00120 -0.00508 -0.00311 -0.00819 2.93361 R7 2.04325 0.00168 -0.00046 0.00148 0.00101 2.04426 R8 2.04746 0.00199 -0.00057 0.00298 0.00241 2.04988 R9 2.04459 0.00154 -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 2.02930 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 1.94534 0.00023 0.00350 0.00036 0.00385 1.94919 A8 1.92172 -0.00006 -0.00066 -0.00059 -0.00129 1.92043 A9 1.91412 -0.00066 -0.00471 -0.00146 -0.00617 1.90795 A10 1.90463 -0.00003 0.00190 0.00088 0.00277 1.90740 A11 1.89331 0.00053 0.00047 0.00107 0.00156 1.89487 A12 1.88345 -0.00001 -0.00055 -0.00025 -0.00082 1.88263 A13 1.91186 -0.00006 0.00105 -0.00066 0.00040 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 1.94938 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 0.00116 -0.00167 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 3.13690 0.00016 0.00461 -0.00705 -0.00244 3.13445 D2 -0.00220 0.00023 -0.00050 0.00376 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 -2.06262 0.00020 0.01040 0.04986 0.06026 -2.00236 D6 0.05366 0.00027 0.01466 0.05081 0.06546 0.11912 D7 2.12365 -0.00018 0.01065 0.04926 0.05993 2.18358 D8 1.07043 0.00018 0.00426 0.06688 0.07113 1.14156 D9 -3.09648 0.00026 0.00851 0.06783 0.07633 -3.02015 D10 -1.02650 -0.00019 0.00450 0.06628 0.07080 -0.95569 D11 -2.88400 -0.00014 -0.01147 -0.03296 -0.04441 -2.92842 D12 -0.83501 -0.00023 -0.01084 -0.03445 -0.04529 -0.88030 D13 1.27577 -0.00037 -0.00935 -0.03437 -0.04370 1.23207 D14 1.27298 -0.00019 -0.01415 -0.03305 -0.04720 1.22578 D15 -2.96122 -0.00029 -0.01352 -0.03453 -0.04807 -3.00929 D16 -0.85043 -0.00042 -0.01203 -0.03445 -0.04649 -0.89692 D17 -0.77486 -0.00046 -0.01481 -0.03384 -0.04865 -0.82351 D18 1.27413 -0.00055 -0.01419 -0.03533 -0.04952 1.22461 D19 -2.89827 -0.00069 -0.01270 -0.03525 -0.04794 -2.94621 D20 2.21536 -0.00025 -0.01051 -0.05310 -0.06361 2.15175 D21 -0.92534 0.00000 -0.00952 -0.04708 -0.05661 -0.98195 D22 0.09398 -0.00041 -0.01145 -0.05325 -0.06467 0.02931 D23 -3.04673 -0.00016 -0.01046 -0.04723 -0.05767 -3.10440 D24 -1.96574 -0.00033 -0.00717 -0.05362 -0.06080 -2.02654 D25 1.17674 -0.00008 -0.00619 -0.04760 -0.05380 1.12294 D26 3.13954 0.00025 0.00140 0.00259 0.00399 -3.13966 D27 -0.00107 0.00015 0.00040 0.00442 0.00482 0.00375 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 0.173408 0.001800 NO RMS Displacement 0.058585 0.001200 NO Predicted change in Energy=-1.610614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503971 4.554344 2.970371 2 6 0 0.421109 4.831512 2.077213 3 1 0 -0.553836 5.122199 3.882320 4 1 0 0.503373 4.280588 1.159526 5 1 0 1.139037 5.613645 2.226673 6 6 0 -1.543202 3.465025 2.827521 7 6 0 -2.978164 4.050009 2.734645 8 1 0 -1.340796 2.873218 1.944888 9 1 0 -1.493610 2.806673 3.688213 10 1 0 -3.702432 3.253743 2.850091 11 1 0 -3.125034 4.747666 3.552900 12 6 0 -3.208768 4.758069 1.419247 13 6 0 -4.171577 4.459225 0.574919 14 1 0 -2.516630 5.546576 1.190401 15 1 0 -4.298307 4.986981 -0.349766 16 1 0 -4.877202 3.674177 0.771770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315419 0.000000 3 H 1.075452 2.072059 0.000000 4 H 2.090178 1.073514 3.039672 0.000000 5 H 2.091574 1.072143 2.418368 1.822063 0.000000 6 C 1.512291 2.507741 2.199471 2.763298 3.488838 7 C 2.536050 3.549369 2.888618 3.828219 4.433321 8 H 2.139644 2.637562 3.070971 2.449172 3.706604 9 H 2.132847 3.218919 2.506494 3.543250 4.116554 10 H 3.454879 4.482219 3.803983 4.647711 5.421957 11 H 2.691967 3.841851 2.619132 4.371697 4.548748 12 C 3.124647 3.689759 3.639778 3.751724 4.504149 13 C 4.381618 4.846467 4.946361 4.714746 5.680105 14 H 2.864196 3.150883 3.358435 3.274767 3.800298 15 H 5.060383 5.309170 5.652424 5.082626 6.049418 16 H 4.973297 5.578145 5.519400 5.428505 6.486402 6 7 8 9 10 6 C 0.000000 7 C 1.552400 0.000000 8 H 1.081778 2.165530 0.000000 9 H 1.084748 2.158489 1.751274 0.000000 10 H 2.169660 1.082558 2.557639 2.404416 0.000000 11 H 2.161837 1.085283 3.046763 2.539156 1.749039 12 C 2.535608 1.511555 2.705232 3.449336 2.134014 13 C 3.601528 2.501222 3.522152 4.426628 2.617192 14 H 2.821450 2.199413 3.016401 3.846128 3.068841 15 H 4.472371 3.483430 4.298872 5.378228 3.687583 16 H 3.922424 2.756895 3.811024 4.550483 2.424101 11 12 13 14 15 11 H 0.000000 12 C 2.135320 0.000000 13 C 3.169672 1.314990 0.000000 14 H 2.567063 1.073857 2.073644 0.000000 15 H 4.082235 2.090192 1.072207 2.420668 0.000000 16 H 3.457911 2.092300 1.073759 3.041944 1.821103 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 -1.719231 0.150132 0.277573 2 6 0 -2.270528 -0.976194 -0.119653 3 1 0 -2.019805 0.592585 1.210572 4 1 0 -1.998687 -1.441516 -1.048098 5 1 0 -3.020512 -1.477151 0.460051 6 6 0 -0.661471 0.911330 -0.489724 7 6 0 0.690136 0.941639 0.273288 8 1 0 -0.512870 0.460974 -1.462010 9 1 0 -0.994450 1.932234 -0.643209 10 1 0 1.351336 1.663421 -0.189072 11 1 0 0.509254 1.268640 1.292205 12 6 0 1.353600 -0.416440 0.288622 13 6 0 2.565096 -0.655164 -0.163582 14 1 0 0.763374 -1.215409 0.696606 15 1 0 2.997472 -1.635910 -0.135030 16 1 0 3.179277 0.120317 -0.581157 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1299438 1.9150383 1.6485572 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 217.6137319347 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003122 0.001048 -0.001930 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692541847 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 -0.001275649 -0.002851212 0.000305743 2 6 0.000697468 -0.000096523 -0.000649683 3 1 -0.000383377 0.000967734 0.000747981 4 1 0.000001470 -0.000451352 -0.000674749 5 1 0.000367873 0.001001146 0.000267016 6 6 0.000748799 0.002539138 -0.000012237 7 6 0.000346715 0.001056836 -0.002740299 8 1 -0.000167139 -0.000995511 -0.000989910 9 1 0.000502941 -0.000323337 0.001133769 10 1 -0.000718580 -0.001026564 0.000125637 11 1 -0.000021922 0.000552145 0.001188232 12 6 0.000348495 -0.000776611 0.002976100 13 6 -0.000661090 -0.000292024 -0.000877519 14 1 0.000563551 0.000712684 -0.000193513 15 1 0.000162301 0.000557146 -0.000896999 16 1 -0.000511857 -0.000573695 0.000290433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976100 RMS 0.001026039 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 0.001763001 RMS 0.000599820 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= 3.0189D+00 7.8835D-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 --- 0.22398 0.24023 0.27563 0.28356 0.31676 Eigenvalues --- 0.31853 0.31921 0.32385 0.32884 0.33874 Eigenvalues --- 0.33874 0.33877 0.33887 0.34622 0.41900 Eigenvalues --- 0.60484 0.71958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.18740190D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12351 0.11666 -0.24017 Iteration 1 RMS(Cart)= 0.03947478 RMS(Int)= 0.00071567 Iteration 2 RMS(Cart)= 0.00091465 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001450 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 2.04426 0.00132 -0.00023 0.00218 0.00195 2.04621 R8 2.04988 0.00112 -0.00014 0.00160 0.00146 2.05134 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 0.00238 -0.00214 0.00024 2.85667 R12 2.48497 0.00176 -0.00093 0.00145 0.00052 2.48549 R13 2.02930 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 2.09036 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 1.94919 0.00014 0.00316 0.00256 0.00570 1.95489 A8 1.92043 0.00023 -0.00067 0.00266 0.00193 1.92236 A9 1.90795 -0.00038 -0.00437 -0.00371 -0.00809 1.89986 A10 1.90740 -0.00022 0.00180 -0.00056 0.00121 1.90862 A11 1.89487 0.00017 0.00056 -0.00039 0.00020 1.89507 A12 1.88263 0.00005 -0.00052 -0.00071 -0.00126 1.88137 A13 1.91227 -0.00021 0.00085 -0.00279 -0.00192 1.91034 A14 1.89887 -0.00018 0.00133 -0.00154 -0.00023 1.89865 A15 1.94938 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 -0.00350 0.00157 -0.00195 1.91076 A18 1.91170 0.00002 -0.00124 0.00174 0.00046 1.91217 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 2.09477 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 0.00002 0.00194 0.00195 0.00301 D3 -0.00472 -0.00017 -0.00027 -0.00443 -0.00470 -0.00942 D4 -3.13812 -0.00044 -0.00349 -0.00301 -0.00651 3.13856 D5 -2.00236 0.00006 0.01543 -0.04548 -0.03007 -2.03243 D6 0.11912 0.00003 0.01934 -0.04264 -0.02331 0.09581 D7 2.18358 0.00000 0.01558 -0.04416 -0.02856 2.15502 D8 1.14156 -0.00027 0.01205 -0.05023 -0.03819 1.10336 D9 -3.02015 -0.00030 0.01596 -0.04739 -0.03144 -3.05159 D10 -0.95569 -0.00033 0.01220 -0.04891 -0.03668 -0.99237 D11 -2.92842 0.00010 -0.01428 -0.02450 -0.03877 -2.96719 D12 -0.88030 -0.00008 -0.01391 -0.02819 -0.04210 -0.92240 D13 1.23207 -0.00010 -0.01257 -0.02583 -0.03839 1.19368 D14 1.22578 -0.00014 -0.01669 -0.02917 -0.04586 1.17991 D15 -3.00929 -0.00032 -0.01632 -0.03286 -0.04919 -3.05849 D16 -0.89692 -0.00034 -0.01498 -0.03050 -0.04548 -0.94241 D17 -0.82351 -0.00017 -0.01738 -0.02778 -0.04515 -0.86866 D18 1.22461 -0.00035 -0.01700 -0.03147 -0.04848 1.17613 D19 -2.94621 -0.00037 -0.01566 -0.02911 -0.04477 -2.99098 D20 2.15175 -0.00012 -0.01592 -0.02156 -0.03749 2.11426 D21 -0.98195 0.00002 -0.01430 -0.02090 -0.03521 -1.01716 D22 0.02931 -0.00008 -0.01677 -0.02037 -0.03712 -0.00782 D23 -3.10440 0.00006 -0.01515 -0.01972 -0.03484 -3.13924 D24 -2.02654 -0.00026 -0.01302 -0.02109 -0.03412 -2.06066 D25 1.12294 -0.00012 -0.01139 -0.02043 -0.03184 1.09110 D26 -3.13966 0.00019 0.00157 0.00048 0.00205 -3.13760 D27 0.00375 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 0.115074 0.001800 NO RMS Displacement 0.039571 0.001200 NO Predicted change in Energy=-8.837917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508914 4.563143 2.951779 2 6 0 0.428507 4.810969 2.062736 3 1 0 -0.575379 5.166354 3.840425 4 1 0 0.526173 4.227599 1.166420 5 1 0 1.140995 5.601978 2.194288 6 6 0 -1.546984 3.469706 2.831203 7 6 0 -2.985060 4.041289 2.742585 8 1 0 -1.348114 2.861422 1.957752 9 1 0 -1.483178 2.827627 3.704140 10 1 0 -3.700857 3.233305 2.835319 11 1 0 -3.145261 4.716447 3.578427 12 6 0 -3.222141 4.778203 1.444150 13 6 0 -4.153942 4.464002 0.570682 14 1 0 -2.560622 5.602204 1.251296 15 1 0 -4.284163 5.013687 -0.341267 16 1 0 -4.831070 3.645714 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315513 0.000000 3 H 1.076091 2.072261 0.000000 4 H 2.090814 1.073891 3.040556 0.000000 5 H 2.091691 1.072679 2.417741 1.823030 0.000000 6 C 1.512525 2.508404 2.200263 2.764757 3.489624 7 C 2.539172 3.564694 2.877080 3.853281 4.445303 8 H 2.142008 2.639722 3.074782 2.450631 3.709752 9 H 2.127734 3.206617 2.512432 3.526675 4.106453 10 H 3.459845 4.487489 3.809925 4.652056 5.428173 11 H 2.714133 3.883050 2.622090 4.419975 4.590425 12 C 3.111398 3.702831 3.591399 3.798705 4.503140 13 C 4.354960 4.831713 4.898023 4.723798 5.653976 14 H 2.860209 3.196777 3.291618 3.380096 3.819844 15 H 5.029875 5.294297 5.591505 5.101998 6.017264 16 H 4.945156 5.549278 5.485598 5.406314 6.452422 6 7 8 9 10 6 C 0.000000 7 C 1.550040 0.000000 8 H 1.082809 2.165097 0.000000 9 H 1.085521 2.157131 1.751929 0.000000 10 H 2.166812 1.083421 2.538468 2.416098 0.000000 11 H 2.160370 1.086339 3.049171 2.519120 1.749458 12 C 2.538156 1.511683 2.729435 3.454894 2.133361 13 C 3.590935 2.502426 3.516376 4.430493 2.616960 14 H 2.840971 2.200125 3.079146 3.856891 3.069356 15 H 4.465489 3.484734 4.305591 5.384208 3.687912 16 H 3.902187 2.758752 3.775052 4.551617 2.423968 11 12 13 14 15 11 H 0.000000 12 C 2.136553 0.000000 13 C 3.182404 1.315265 0.000000 14 H 2.557715 1.074140 2.073019 0.000000 15 H 4.092608 2.090707 1.072736 2.419338 0.000000 16 H 3.477968 2.092790 1.074150 3.041956 1.822145 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 -1.706598 0.138868 0.285587 2 6 0 -2.275960 -0.971296 -0.131472 3 1 0 -1.977747 0.551919 1.241536 4 1 0 -2.031881 -1.409845 -1.080862 5 1 0 -3.013167 -1.485878 0.453652 6 6 0 -0.659511 0.914448 -0.482408 7 6 0 0.698310 0.953335 0.264207 8 1 0 -0.517349 0.478417 -1.463297 9 1 0 -1.008081 1.933285 -0.619616 10 1 0 1.359765 1.657406 -0.226265 11 1 0 0.531228 1.312998 1.275572 12 6 0 1.356478 -0.406672 0.312993 13 6 0 2.546398 -0.674581 -0.179183 14 1 0 0.780693 -1.183849 0.780160 15 1 0 2.973733 -1.657049 -0.125298 16 1 0 3.148110 0.077990 -0.653923 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0436143 1.9223298 1.6545140 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 217.5912647501 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\antihexadiene\ptfgauchehexopt.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692625334 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 -0.002066922 -0.001547998 -0.000470261 2 6 0.000834126 -0.000054301 -0.000581832 3 1 -0.000220824 0.000469311 0.000587060 4 1 -0.000114268 -0.000196851 -0.000450807 5 1 0.000313746 0.000513461 0.000264168 6 6 0.002427961 0.001201617 0.000377465 7 6 -0.001251481 0.001447567 -0.001867822 8 1 -0.000115339 -0.000252623 -0.000573389 9 1 -0.000230328 -0.000537879 0.000690551 10 1 -0.000246372 -0.000727707 0.000201420 11 1 0.000090153 0.000304181 0.000533305 12 6 0.000895390 -0.000732379 0.002442867 13 6 -0.000836664 -0.000170900 -0.000542772 14 1 0.000561663 0.000419166 -0.000207601 15 1 0.000177295 0.000354876 -0.000513630 16 1 -0.000218136 -0.000489541 0.000111277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442867 RMS 0.000862225 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 0.001502865 RMS 0.000484525 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= 3.0189D+00 5.3259D-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 0.20804 0.22013 Eigenvalues --- 0.22405 0.25831 0.27794 0.28384 0.31782 Eigenvalues --- 0.31854 0.31977 0.32376 0.32805 0.33871 Eigenvalues --- 0.33874 0.33879 0.33890 0.34745 0.38806 Eigenvalues --- 0.60489 0.67501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.54846577D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30690 -0.15119 -0.48236 0.32665 Iteration 1 RMS(Cart)= 0.01309743 RMS(Int)= 0.00005042 Iteration 2 RMS(Cart)= 0.00008008 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001587 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 2.04621 0.00058 0.00124 0.00018 0.00142 2.04763 R8 2.05134 0.00086 0.00141 0.00079 0.00220 2.05354 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 0.00070 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 2.09036 -0.00012 -0.00128 -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 1.92236 0.00022 0.00108 0.00069 0.00184 1.92420 A9 1.89986 0.00047 0.00147 0.00204 0.00351 1.90337 A10 1.90862 0.00004 -0.00118 -0.00161 -0.00277 1.90585 A11 1.89507 -0.00003 -0.00019 -0.00171 -0.00194 1.89314 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 1.91217 0.00026 0.00148 0.00068 0.00221 1.91437 A19 2.17132 0.00028 0.00224 -0.00029 0.00195 2.17326 A20 2.01705 -0.00015 -0.00063 0.00049 -0.00015 2.01690 A21 2.09477 -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 0.00683 -3.13813 D2 0.00301 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 -2.03243 0.00001 -0.01070 0.00938 -0.00131 -2.03373 D6 0.09581 -0.00024 -0.01227 0.00758 -0.00467 0.09114 D7 2.15502 0.00016 -0.01055 0.01039 -0.00019 2.15483 D8 1.10336 -0.00001 -0.00509 0.00211 -0.00297 1.10040 D9 -3.05159 -0.00026 -0.00665 0.00031 -0.00633 -3.05791 D10 -0.99237 0.00014 -0.00493 0.00312 -0.00184 -0.99422 D11 -2.96719 -0.00010 -0.00685 -0.00451 -0.01138 -2.97857 D12 -0.92240 -0.00011 -0.00866 -0.00397 -0.01263 -0.93503 D13 1.19368 -0.00024 -0.00883 -0.00471 -0.01355 1.18013 D14 1.17991 0.00004 -0.00666 -0.00403 -0.01068 1.16923 D15 -3.05849 0.00003 -0.00847 -0.00349 -0.01193 -3.07041 D16 -0.94241 -0.00010 -0.00864 -0.00422 -0.01285 -0.95526 D17 -0.86866 0.00004 -0.00597 -0.00333 -0.00932 -0.87798 D18 1.17613 0.00003 -0.00778 -0.00279 -0.01056 1.16556 D19 -2.99098 -0.00010 -0.00795 -0.00353 -0.01149 -3.00247 D20 2.11426 -0.00004 -0.01044 -0.00071 -0.01115 2.10311 D21 -1.01716 0.00010 -0.00968 0.00690 -0.00277 -1.01993 D22 -0.00782 0.00013 -0.00952 -0.00016 -0.00970 -0.01752 D23 -3.13924 0.00027 -0.00876 0.00746 -0.00132 -3.14056 D24 -2.06066 -0.00028 -0.01245 -0.00217 -0.01461 -2.07527 D25 1.09110 -0.00014 -0.01169 0.00545 -0.00623 1.08488 D26 -3.13760 0.00019 -0.00021 0.00870 0.00848 -3.12913 D27 0.00906 -0.00002 0.00196 0.00057 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 0.045280 0.001800 NO RMS Displacement 0.013133 0.001200 NO Predicted change in Energy=-2.266600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513997 4.562644 2.944525 2 6 0 0.422073 4.808993 2.052355 3 1 0 -0.581014 5.173056 3.829467 4 1 0 0.517885 4.223809 1.156425 5 1 0 1.130328 5.605494 2.179528 6 6 0 -1.548400 3.468144 2.835322 7 6 0 -2.989413 4.039360 2.748943 8 1 0 -1.355195 2.855247 1.962894 9 1 0 -1.483197 2.829601 3.712189 10 1 0 -3.703486 3.228237 2.838375 11 1 0 -3.148880 4.709792 3.589700 12 6 0 -3.220808 4.781691 1.455955 13 6 0 -4.141317 4.466725 0.569554 14 1 0 -2.559414 5.608826 1.271225 15 1 0 -4.260202 5.019621 -0.342781 16 1 0 -4.814975 3.642410 0.717257 --------------------------------------------------------------------- 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 1.825070 0.000000 6 C 1.509915 2.508720 2.197927 2.767536 3.489113 7 C 2.537670 3.565924 2.872836 3.856329 4.444015 8 H 2.141593 2.642690 3.075010 2.455969 3.713302 9 H 2.128872 3.209844 2.513856 3.532716 4.109153 10 H 3.459010 4.487411 3.809779 4.651891 5.426894 11 H 2.716710 3.889084 2.620312 4.427434 4.593744 12 C 3.096877 3.691479 3.571447 3.791935 4.487158 13 C 4.336720 4.810444 4.878698 4.702295 5.628414 14 H 2.842211 3.184205 3.263213 3.376569 3.799897 15 H 5.004924 5.263529 5.564855 5.070606 5.980226 16 H 4.930108 5.529021 5.473130 5.382405 6.429506 6 7 8 9 10 6 C 0.000000 7 C 1.552504 0.000000 8 H 1.083560 2.165795 0.000000 9 H 1.086686 2.158715 1.754160 0.000000 10 H 2.168400 1.084352 2.533783 2.419121 0.000000 11 H 2.161553 1.087097 3.050105 2.514880 1.751309 12 C 2.534759 1.508780 2.729228 3.452614 2.134779 13 C 3.585259 2.501851 3.507240 4.429665 2.621659 14 H 2.837440 2.198130 3.083950 3.852356 3.071167 15 H 4.456600 3.483471 4.294149 5.380588 3.693066 16 H 3.897060 2.760071 3.760493 4.553133 2.430244 11 12 13 14 15 11 H 0.000000 12 C 2.136167 0.000000 13 C 3.188306 1.316149 0.000000 14 H 2.555593 1.075044 2.073440 0.000000 15 H 4.098223 2.091029 1.073397 2.417614 0.000000 16 H 3.487994 2.094040 1.074768 3.043227 1.824326 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 -1.698979 0.136997 0.284113 2 6 0 -2.267731 -0.974705 -0.132449 3 1 0 -1.966938 0.545777 1.243963 4 1 0 -2.023610 -1.413741 -1.082166 5 1 0 -2.999544 -1.492370 0.458045 6 6 0 -0.659256 0.918355 -0.482895 7 6 0 0.701436 0.960008 0.263463 8 1 0 -0.513660 0.484959 -1.465275 9 1 0 -1.009570 1.938218 -0.617226 10 1 0 1.362813 1.660769 -0.233863 11 1 0 0.533671 1.328198 1.272458 12 6 0 1.350634 -0.400771 0.320383 13 6 0 2.533687 -0.684321 -0.181845 14 1 0 0.771618 -1.171372 0.796445 15 1 0 2.949348 -1.672407 -0.126223 16 1 0 3.137134 0.058592 -0.670781 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9798667 1.9365705 1.6627840 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 217.7133611345 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\antihexadiene\ptfgauchehexopt.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692658198 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374371 -0.000178595 -0.000008839 2 6 -0.000134257 0.000185256 -0.000205810 3 1 -0.000005056 -0.000002751 0.000095430 4 1 0.000110487 -0.000147512 0.000031426 5 1 0.000078316 -0.000035217 0.000073500 6 6 0.000592291 -0.000034398 0.000065812 7 6 -0.000359369 0.000466121 -0.000093761 8 1 -0.000025099 -0.000010790 -0.000070177 9 1 0.000009558 -0.000000957 0.000002201 10 1 0.000048819 -0.000054810 -0.000029271 11 1 0.000018829 0.000002549 0.000084531 12 6 0.000238639 -0.000184025 0.000149250 13 6 -0.000029646 -0.000149899 -0.000167438 14 1 -0.000028541 0.000034716 0.000057765 15 1 -0.000071011 0.000088206 -0.000020019 16 1 -0.000069590 0.000022107 0.000035399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592291 RMS 0.000161012 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 0.000353223 RMS 0.000086180 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= 4.68D-02 DXNew= 3.0189D+00 1.4048D-01 Trust test= 1.45D+00 RLast= 4.68D-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 0.03974 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 0.19673 0.22007 Eigenvalues --- 0.22500 0.24905 0.26417 0.28414 0.31766 Eigenvalues --- 0.31850 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=-1.45702346D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78862 0.37981 -0.18576 -0.14295 0.16028 Iteration 1 RMS(Cart)= 0.00651608 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 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 2.04763 0.00006 0.00025 -0.00007 0.00017 2.04781 R8 2.05354 0.00000 0.00003 0.00004 0.00006 2.05360 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 1.92420 0.00007 0.00030 0.00009 0.00042 1.92462 A9 1.90337 0.00004 0.00041 -0.00026 0.00016 1.90352 A10 1.90585 0.00004 -0.00023 0.00011 -0.00011 1.90574 A11 1.89314 0.00003 0.00017 -0.00013 0.00002 1.89316 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 -0.01116 0.00040 -0.01075 -2.04448 D6 0.09114 -0.00008 -0.01158 0.00049 -0.01108 0.08006 D7 2.15483 -0.00003 -0.01126 0.00084 -0.01043 2.14440 D8 1.10040 -0.00002 -0.00922 -0.00010 -0.00931 1.09108 D9 -3.05791 -0.00003 -0.00964 -0.00001 -0.00964 -3.06756 D10 -0.99422 0.00002 -0.00932 0.00034 -0.00900 -1.00322 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 1.16923 0.00001 0.00260 -0.00129 0.00131 1.17054 D15 -3.07041 -0.00001 0.00199 -0.00087 0.00114 -3.06927 D16 -0.95526 0.00004 0.00202 -0.00032 0.00171 -0.95355 D17 -0.87798 -0.00002 0.00279 -0.00173 0.00106 -0.87692 D18 1.16556 -0.00004 0.00219 -0.00130 0.00089 1.16645 D19 -3.00247 0.00001 0.00222 -0.00076 0.00146 -3.00101 D20 2.10311 0.00002 0.00253 0.00141 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 0.00077 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 0.00185 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 0.026041 0.001800 NO RMS Displacement 0.006518 0.001200 NO Predicted change in Energy=-3.166876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515081 4.565098 2.942532 2 6 0 0.427359 4.807460 2.055864 3 1 0 -0.588696 5.179816 3.824111 4 1 0 0.531665 4.216096 1.164864 5 1 0 1.135007 5.604252 2.185004 6 6 0 -1.546816 3.469161 2.832407 7 6 0 -2.989347 4.038858 2.747460 8 1 0 -1.353305 2.857703 1.958922 9 1 0 -1.480251 2.829667 3.708522 10 1 0 -3.701869 3.226424 2.837485 11 1 0 -3.148691 4.708826 3.588735 12 6 0 -3.222756 4.780400 1.454830 13 6 0 -4.146471 4.467088 0.570939 14 1 0 -2.561193 5.607146 1.268741 15 1 0 -4.267900 5.021266 -0.340392 16 1 0 -4.821665 3.644388 0.720910 --------------------------------------------------------------------- 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 2.867767 3.864394 4.447146 8 H 2.141332 2.642293 3.075023 2.455376 3.712996 9 H 2.128383 3.206543 2.516234 3.527065 4.105972 10 H 3.458136 4.490115 3.805394 4.658318 5.429104 11 H 2.715537 3.891986 2.613582 4.434293 4.595902 12 C 3.096953 3.699366 3.565291 3.807650 4.494662 13 C 4.338325 4.820869 4.873282 4.722362 5.638472 14 H 2.841481 3.192256 3.256267 3.392872 3.808076 15 H 5.006929 5.275719 5.559206 5.094107 5.992405 16 H 4.932543 5.539593 5.468586 5.402045 6.439456 6 7 8 9 10 6 C 0.000000 7 C 1.553276 0.000000 8 H 1.083652 2.166460 0.000000 9 H 1.086720 2.159434 1.754423 0.000000 10 H 2.168687 1.084363 2.534479 2.419030 0.000000 11 H 2.162130 1.087194 3.050632 2.515806 1.751542 12 C 2.534924 1.508395 2.728684 3.452652 2.134508 13 C 3.587242 2.501912 3.509758 4.431062 2.621860 14 H 2.836370 2.197602 3.081360 3.851670 3.070821 15 H 4.458698 3.483483 4.296827 5.382174 3.693339 16 H 3.900483 2.760417 3.765776 4.555726 2.430746 11 12 13 14 15 11 H 0.000000 12 C 2.136389 0.000000 13 C 3.187647 1.316313 0.000000 14 H 2.556268 1.075084 2.073588 0.000000 15 H 4.097351 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 -2.274999 -0.970301 -0.132699 3 1 0 -1.957126 0.540886 1.250408 4 1 0 -2.041285 -1.403893 -1.087606 5 1 0 -3.007054 -1.486278 0.459064 6 6 0 -0.659457 0.916255 -0.482498 7 6 0 0.702658 0.958440 0.262842 8 1 0 -0.514749 0.481937 -1.464705 9 1 0 -1.009951 1.936049 -0.617161 10 1 0 1.362735 1.659810 -0.235375 11 1 0 0.535499 1.326482 1.272096 12 6 0 1.352503 -0.401672 0.318080 13 6 0 2.537095 -0.683726 -0.181786 14 1 0 0.773428 -1.173142 0.792749 15 1 0 2.953928 -1.671364 -0.125191 16 1 0 3.141493 0.060520 -0.667601 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0041905 1.9308909 1.6600595 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 217.6696845879 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\antihexadiene\ptfgauchehexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000266 0.000356 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661157 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 -0.000008025 0.000044328 -0.000021664 2 6 0.000017250 0.000006763 0.000028177 3 1 0.000004078 -0.000004137 0.000002907 4 1 -0.000000084 0.000001105 -0.000001613 5 1 -0.000004418 -0.000005005 -0.000011419 6 6 0.000023504 -0.000043284 -0.000002897 7 6 -0.000031781 -0.000015534 0.000026808 8 1 -0.000028098 0.000005105 0.000009515 9 1 -0.000024406 0.000010780 -0.000001781 10 1 0.000012266 -0.000014389 -0.000002031 11 1 0.000021233 -0.000016867 -0.000010266 12 6 0.000019723 0.000041855 -0.000023787 13 6 0.000002077 0.000002231 0.000019399 14 1 0.000001281 -0.000004859 -0.000008947 15 1 -0.000003008 -0.000010932 0.000002631 16 1 -0.000001590 0.000002841 -0.000005030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044328 RMS 0.000017353 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 0.000037013 RMS 0.000012169 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= 3.0189D+00 8.1120D-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 0.01580 0.01882 Eigenvalues --- 0.03061 0.03111 0.03263 0.04123 0.04480 Eigenvalues --- 0.04967 0.05621 0.05746 0.08354 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 0.27576 0.28638 0.31799 Eigenvalues --- 0.31861 0.32014 0.32433 0.32854 0.33860 Eigenvalues --- 0.33874 0.33879 0.33917 0.34691 0.35987 Eigenvalues --- 0.60566 0.63331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.63882512D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98098 0.02448 -0.00224 -0.01480 0.01158 Iteration 1 RMS(Cart)= 0.00122367 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 2.04781 -0.00002 0.00000 -0.00002 -0.00003 2.04778 R8 2.05360 -0.00001 -0.00001 0.00000 -0.00002 2.05359 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 1.92462 0.00002 0.00002 0.00017 0.00019 1.92481 A9 1.90352 0.00002 0.00006 -0.00002 0.00004 1.90357 A10 1.90574 -0.00001 -0.00004 -0.00003 -0.00007 1.90566 A11 1.89316 -0.00001 -0.00003 -0.00011 -0.00013 1.89302 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 0.08006 -0.00002 -0.00065 -0.00093 -0.00158 0.07848 D7 2.14440 0.00001 -0.00059 -0.00076 -0.00135 2.14305 D8 1.09108 0.00000 -0.00079 -0.00036 -0.00114 1.08994 D9 -3.06756 -0.00001 -0.00084 -0.00033 -0.00117 -3.06873 D10 -1.00322 0.00002 -0.00078 -0.00016 -0.00094 -1.00416 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 -0.00069 -0.00042 1.18140 D14 1.17054 0.00000 0.00032 -0.00071 -0.00040 1.17014 D15 -3.06927 -0.00001 0.00031 -0.00074 -0.00043 -3.06970 D16 -0.95355 -0.00001 0.00029 -0.00083 -0.00054 -0.95409 D17 -0.87692 0.00000 0.00035 -0.00072 -0.00037 -0.87729 D18 1.16645 0.00000 0.00034 -0.00075 -0.00040 1.16605 D19 -3.00101 0.00000 0.00032 -0.00084 -0.00051 -3.00152 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 -0.00005 -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 0.003600 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-6.967298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515338 4.565690 2.942231 2 6 0 0.428105 4.807380 2.056443 3 1 0 -0.590036 5.181190 3.823178 4 1 0 0.533570 4.215160 1.166143 5 1 0 1.135404 5.604479 2.185535 6 6 0 -1.546556 3.469187 2.832185 7 6 0 -2.989238 4.038275 2.747036 8 1 0 -1.352848 2.857598 1.958853 9 1 0 -1.479924 2.829961 3.708479 10 1 0 -3.701420 3.225507 2.836846 11 1 0 -3.148808 4.708009 3.588424 12 6 0 -3.222725 4.780068 1.454503 13 6 0 -4.147472 4.467669 0.571368 14 1 0 -2.560289 5.605969 1.267749 15 1 0 -4.268973 5.021770 -0.339994 16 1 0 -4.823462 3.645736 0.721954 --------------------------------------------------------------------- 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 2.141503 2.642531 3.075170 2.455593 3.713239 9 H 2.128454 3.206242 2.516612 3.526530 4.105759 10 H 3.458079 4.490470 3.805030 4.658948 5.429418 11 H 2.715324 3.892448 2.612724 4.435117 4.596328 12 C 3.096650 3.700221 3.564067 3.809465 4.495259 13 C 4.338548 4.822526 4.872241 4.725429 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 1.083639 2.166333 0.000000 9 H 1.086711 2.159265 1.754453 0.000000 10 H 2.168603 1.084371 2.534170 2.418934 0.000000 11 H 2.161896 1.087171 3.050409 2.515284 1.751588 12 C 2.534948 1.508448 2.728864 3.452634 2.134638 13 C 3.587900 2.501882 3.511035 4.431632 2.621892 14 H 2.835657 2.197715 3.080435 3.851048 3.070967 15 H 4.459236 3.483494 4.297920 5.382653 3.693370 16 H 3.901584 2.760330 3.767790 4.556760 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 -1.402110 -1.088686 5 1 0 -3.007784 -1.485901 0.458972 6 6 0 -0.659572 0.916334 -0.482148 7 6 0 0.702843 0.958194 0.262509 8 1 0 -0.515237 0.482604 -1.464655 9 1 0 -1.010086 1.936220 -0.615991 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 2.954537 -1.671279 -0.125411 16 1 0 3.142695 0.061121 -0.665826 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076976 1.9301658 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 217.6643540803 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\antihexadiene\ptfgauchehexopt.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 -0.000006796 -0.000008401 2 6 -0.000003105 0.000002547 0.000006529 3 1 -0.000003944 -0.000002718 -0.000001190 4 1 -0.000000505 0.000001176 0.000001513 5 1 -0.000003085 -0.000000316 -0.000002437 6 6 0.000018779 -0.000010495 -0.000010282 7 6 -0.000029030 0.000016315 0.000014910 8 1 0.000005175 0.000003121 0.000006372 9 1 -0.000005001 0.000004223 0.000000586 10 1 0.000002652 0.000006833 -0.000007021 11 1 -0.000004308 -0.000003383 0.000002248 12 6 0.000012387 -0.000010448 -0.000018872 13 6 0.000001848 -0.000000915 0.000007262 14 1 -0.000006112 -0.000001193 0.000006805 15 1 -0.000002881 0.000000014 0.000003152 16 1 -0.000000496 0.000002035 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029030 RMS 0.000008506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027087 RMS 0.000004909 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 0.08396 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=-3.95574998D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90389 0.10305 -0.00797 -0.00014 0.00118 Iteration 1 RMS(Cart)= 0.00017168 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 2.04778 -0.00001 0.00000 -0.00001 -0.00001 2.04777 R8 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 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 1.92481 -0.00001 -0.00002 0.00002 0.00000 1.92481 A9 1.90357 0.00000 0.00000 0.00000 0.00001 1.90357 A10 1.90566 0.00000 0.00001 0.00003 0.00004 1.90570 A11 1.89302 -0.00001 0.00001 -0.00008 -0.00007 1.89296 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 0.07848 0.00000 0.00011 0.00022 0.00033 0.07881 D7 2.14305 0.00000 0.00009 0.00027 0.00036 2.14341 D8 1.08994 0.00000 0.00009 0.00004 0.00014 1.09008 D9 -3.06873 0.00000 0.00009 0.00010 0.00018 -3.06854 D10 -1.00416 0.00000 0.00007 0.00014 0.00021 -1.00394 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 1.17014 0.00000 0.00011 -0.00020 -0.00009 1.17005 D15 -3.06970 0.00000 0.00012 -0.00019 -0.00007 -3.06977 D16 -0.95409 0.00000 0.00013 -0.00014 -0.00001 -0.95411 D17 -0.87729 0.00000 0.00011 -0.00020 -0.00010 -0.87739 D18 1.16605 0.00000 0.00011 -0.00019 -0.00008 1.16597 D19 -3.00152 0.00000 0.00012 -0.00015 -0.00002 -3.00155 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 0.01134 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=-7.448713D-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) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0867 -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) 110.2833 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.0664 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.1864 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4623 -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) 4.4966 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 122.7879 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 62.4492 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -175.8252 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -57.5339 -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) 67.0442 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -175.8808 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -54.6654 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -50.2651 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 66.8099 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -171.9746 -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 -0.515338 4.565690 2.942231 2 6 0 0.428105 4.807380 2.056443 3 1 0 -0.590036 5.181190 3.823178 4 1 0 0.533570 4.215160 1.166143 5 1 0 1.135404 5.604479 2.185535 6 6 0 -1.546556 3.469187 2.832185 7 6 0 -2.989238 4.038275 2.747036 8 1 0 -1.352848 2.857598 1.958853 9 1 0 -1.479924 2.829961 3.708479 10 1 0 -3.701420 3.225507 2.836846 11 1 0 -3.148808 4.708009 3.588424 12 6 0 -3.222725 4.780068 1.454503 13 6 0 -4.147472 4.467669 0.571368 14 1 0 -2.560289 5.605969 1.267749 15 1 0 -4.268973 5.021770 -0.339994 16 1 0 -4.823462 3.645736 0.721954 --------------------------------------------------------------------- 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 2.141503 2.642531 3.075170 2.455593 3.713239 9 H 2.128454 3.206242 2.516612 3.526530 4.105759 10 H 3.458079 4.490470 3.805030 4.658948 5.429418 11 H 2.715324 3.892448 2.612724 4.435117 4.596328 12 C 3.096650 3.700221 3.564067 3.809465 4.495259 13 C 4.338548 4.822526 4.872241 4.725429 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 1.083639 2.166333 0.000000 9 H 1.086711 2.159265 1.754453 0.000000 10 H 2.168603 1.084371 2.534170 2.418934 0.000000 11 H 2.161896 1.087171 3.050409 2.515284 1.751588 12 C 2.534948 1.508448 2.728864 3.452634 2.134638 13 C 3.587900 2.501882 3.511035 4.431632 2.621892 14 H 2.835657 2.197715 3.080435 3.851048 3.070967 15 H 4.459236 3.483494 4.297920 5.382653 3.693370 16 H 3.901584 2.760330 3.767790 4.556760 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 -1.402110 -1.088686 5 1 0 -3.007784 -1.485901 0.458972 6 6 0 -0.659572 0.916334 -0.482148 7 6 0 0.702843 0.958194 0.262509 8 1 0 -0.515237 0.482604 -1.464655 9 1 0 -1.010086 1.936220 -0.615991 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 2.954537 -1.671279 -0.125411 16 1 0 3.142695 0.061121 -0.665826 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076976 1.9301658 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 -0.048853 0.001850 0.002209 0.002247 0.000054 0.388729 9 H -0.048694 0.001058 -0.000653 0.000055 -0.000063 0.386854 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 -0.048853 -0.048694 0.003525 -0.001456 -0.000166 2 C 0.000617 0.001850 0.001058 -0.000048 0.000180 0.000109 3 H 0.000036 0.002209 -0.000653 -0.000037 0.001980 0.000154 4 H 0.000001 0.002247 0.000055 0.000000 0.000006 0.000066 5 H -0.000071 0.000054 -0.000063 0.000001 0.000000 0.000002 6 C 0.248845 0.388729 0.386854 -0.037510 -0.048726 -0.090481 7 C 5.462649 -0.041353 -0.044833 0.393968 0.383744 0.265660 8 H -0.041353 0.489425 -0.021920 -0.000744 0.003158 -0.000314 9 H -0.044833 -0.021920 0.503817 -0.002193 -0.000457 0.004085 10 H 0.393968 -0.000744 -0.002193 0.491660 -0.023283 -0.050597 11 H 0.383744 0.003158 -0.000457 -0.023283 0.514277 -0.048376 12 C 0.265660 -0.000314 0.004085 -0.050597 -0.048376 5.290708 13 C -0.080355 0.000864 -0.000026 0.001972 0.000666 0.544565 14 H -0.039531 0.000339 0.000020 0.002172 -0.000049 0.394988 15 H 0.002671 -0.000011 0.000001 0.000058 -0.000066 -0.051774 16 H -0.001840 0.000046 -0.000001 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 0.000864 0.000339 -0.000011 0.000046 9 H -0.000026 0.000020 0.000001 -0.000001 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 0.224275 9 H 0.222950 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= -768.8436 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= 2.176643540803D+02 E-N=-9.735454521490D+02 KE= 2.312810109817D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RHF|3-21G|C6H10|PTF11|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||ptfgauchehexopt||0,1|C,-0.5153378 182,4.5656897548,2.9422314363|C,0.4281048077,4.8073802642,2.0564429252 |H,-0.5900359632,5.1811901976,3.8231780614|H,0.5335702487,4.2151596819 ,1.1661428459|H,1.1354041095,5.6044792173,2.1855347964|C,-1.5465556194 ,3.4691868714,2.8321850279|C,-2.9892376857,4.0382750528,2.7470356608|H ,-1.3528482885,2.8575980655,1.958852703|H,-1.4799244342,2.8299608511,3 .7084791468|H,-3.7014197287,3.2255074936,2.8368458317|H,-3.1488084233, 4.7080093573,3.5884239087|C,-3.2227248497,4.7800679635,1.4545028169|C, -4.1474721158,4.4676689467,0.5713681118|H,-2.5602890004,5.6059690806,1 .2677493665|H,-4.2689726632,5.0217703546,-0.3399935343|H,-4.8234622655 ,3.6457360871,0.7219542349||Version=EM64W-G09RevD.01|State=1-A|HF=-231 .6926612|RMSD=6.869e-009|RMSF=8.506e-006|Dipole=0.0211469,-0.042288,0. 1253926|Quadrupole=-0.9162266,0.124921,0.7913056,1.7276703,-0.3801196, 0.0829383|PG=C01 [X(C6H10)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 16:23:45 2014.