Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6600. 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 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34056 2.67802 0. C -2.44582 1.56347 0. C 1.26935 1.62543 -0.00648 C -2.29102 -0.04625 -0.02837 C 1.26935 -0.10817 -0.02918 C -0.34056 -0.8821 -0.03931 H -2.98581 1.84376 0.8802 H -0.31304 3.31132 -0.86202 H -3.00126 1.87296 -0.86058 H -0.30993 3.30544 0.8662 H -3.15505 -0.67727 -0.04136 H 2.21046 2.13444 0.00444 H -0.31742 -1.95175 -0.05331 H 2.17516 -0.67769 -0.03663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3821 estimate D2E/DX2 ! ! R2 R(1,3) 1.9235 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,10) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.6174 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,5) 1.7337 estimate D2E/DX2 ! ! R9 R(3,12) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 2.122 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.7863 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9251 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.4368 estimate D2E/DX2 ! ! A3 A(2,1,10) 107.4368 estimate D2E/DX2 ! ! A4 A(3,1,8) 107.4368 estimate D2E/DX2 ! ! A5 A(3,1,10) 107.4368 estimate D2E/DX2 ! ! A6 A(8,1,10) 107.7212 estimate D2E/DX2 ! ! A7 A(1,2,4) 112.4007 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.8714 estimate D2E/DX2 ! ! A9 A(1,2,9) 108.8714 estimate D2E/DX2 ! ! A10 A(4,2,7) 108.8714 estimate D2E/DX2 ! ! A11 A(4,2,9) 108.8714 estimate D2E/DX2 ! ! A12 A(7,2,9) 108.8974 estimate D2E/DX2 ! ! A13 A(1,3,5) 123.1771 estimate D2E/DX2 ! ! A14 A(1,3,12) 118.4115 estimate D2E/DX2 ! ! A15 A(5,3,12) 118.4115 estimate D2E/DX2 ! ! A16 A(2,4,6) 118.6904 estimate D2E/DX2 ! ! A17 A(2,4,11) 120.6548 estimate D2E/DX2 ! ! A18 A(6,4,11) 120.6548 estimate D2E/DX2 ! ! A19 A(3,5,6) 115.6768 estimate D2E/DX2 ! ! A20 A(3,5,14) 122.1616 estimate D2E/DX2 ! ! A21 A(6,5,14) 122.1616 estimate D2E/DX2 ! ! A22 A(4,6,5) 131.1246 estimate D2E/DX2 ! ! A23 A(4,6,13) 114.4377 estimate D2E/DX2 ! ! A24 A(5,6,13) 114.4377 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.8663 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 119.8381 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -121.5707 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 121.3026 estimate D2E/DX2 ! ! D5 D(8,1,2,7) -117.993 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 0.5982 estimate D2E/DX2 ! ! D7 D(10,1,2,4) -123.0352 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -2.3308 estimate D2E/DX2 ! ! D9 D(10,1,2,9) 116.2603 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 0.6631 estimate D2E/DX2 ! ! D11 D(2,1,3,12) -179.3369 estimate D2E/DX2 ! ! D12 D(8,1,3,5) -121.5058 estimate D2E/DX2 ! ! D13 D(8,1,3,12) 58.4942 estimate D2E/DX2 ! ! D14 D(10,1,3,5) 122.832 estimate D2E/DX2 ! ! D15 D(10,1,3,12) -57.168 estimate D2E/DX2 ! ! D16 D(1,2,4,6) 0.6275 estimate D2E/DX2 ! ! D17 D(1,2,4,11) -179.3725 estimate D2E/DX2 ! ! D18 D(7,2,4,6) -120.0769 estimate D2E/DX2 ! ! D19 D(7,2,4,11) 59.9231 estimate D2E/DX2 ! ! D20 D(9,2,4,6) 121.3319 estimate D2E/DX2 ! ! D21 D(9,2,4,11) -58.6681 estimate D2E/DX2 ! ! D22 D(1,3,5,6) -0.2596 estimate D2E/DX2 ! ! D23 D(1,3,5,14) 179.7404 estimate D2E/DX2 ! ! D24 D(12,3,5,6) 179.7404 estimate D2E/DX2 ! ! D25 D(12,3,5,14) -0.2596 estimate D2E/DX2 ! ! D26 D(2,4,6,5) -0.2946 estimate D2E/DX2 ! ! D27 D(2,4,6,13) 179.7054 estimate D2E/DX2 ! ! D28 D(11,4,6,5) 179.7054 estimate D2E/DX2 ! ! D29 D(11,4,6,13) -0.2946 estimate D2E/DX2 ! ! D30 D(3,5,6,4) 0.0 estimate D2E/DX2 ! ! D31 D(3,5,6,13) 180.0 estimate D2E/DX2 ! ! D32 D(14,5,6,4) 180.0 estimate D2E/DX2 ! ! D33 D(14,5,6,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340557 2.678019 0.000000 2 6 0 -2.445820 1.563467 0.000000 3 6 0 1.269350 1.625429 -0.006484 4 6 0 -2.291022 -0.046254 -0.028368 5 6 0 1.269350 -0.108168 -0.029178 6 6 0 -0.340557 -0.882096 -0.039309 7 1 0 -2.985807 1.843764 0.880198 8 1 0 -0.313045 3.311321 -0.862016 9 1 0 -3.001261 1.872955 -0.860583 10 1 0 -0.309931 3.305438 0.866202 11 1 0 -3.155053 -0.677270 -0.041361 12 1 0 2.210462 2.134436 0.004444 13 1 0 -0.317419 -1.951754 -0.053312 14 1 0 2.175159 -0.677690 -0.036633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.382091 0.000000 3 C 1.923483 3.715693 0.000000 4 C 3.350638 1.617396 3.933351 0.000000 5 C 3.217994 4.074028 1.733746 3.560910 0.000000 6 C 3.560331 3.227144 2.980027 2.122042 1.786300 7 H 2.909996 1.070000 4.352038 2.209160 4.769000 8 H 1.070000 2.889082 2.465388 3.985056 3.858821 9 H 2.909996 1.070000 4.362209 2.209160 4.780607 10 H 1.070000 2.889082 2.465388 3.994849 3.866334 11 H 4.379618 2.350665 4.987883 1.070000 4.460870 12 H 2.608295 4.691161 1.070000 5.001984 2.432303 13 H 4.630137 4.109710 3.913600 2.743476 2.432535 14 H 4.194156 5.135910 2.475027 4.510604 1.070000 6 7 8 9 10 6 C 0.000000 7 H 3.908088 0.000000 8 H 4.273446 3.511793 0.000000 9 H 3.917160 1.741094 3.048836 0.000000 10 H 4.284429 3.049098 1.728231 3.503863 0.000000 11 H 2.821939 2.689522 4.965817 2.682989 4.977987 12 H 3.950833 5.277561 2.916144 5.289490 2.909683 13 H 1.070000 4.732620 5.324845 4.741634 5.337006 14 H 2.524008 5.816689 4.773324 5.829237 4.780804 11 12 13 14 11 H 0.000000 12 H 6.057767 0.000000 13 H 3.110726 4.805254 0.000000 14 H 5.330213 2.812648 2.799367 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081285 1.818445 -0.005526 2 6 0 -1.959256 0.589453 0.005750 3 6 0 1.746838 0.856336 0.002678 4 6 0 -1.715805 -1.009494 -0.002744 5 6 0 1.842553 -0.874765 0.001199 6 6 0 0.277831 -1.736454 -0.001268 7 1 0 -2.515469 0.850191 0.881846 8 1 0 0.075353 2.441774 -0.875195 9 1 0 -2.529384 0.857321 -0.859178 10 1 0 0.075683 2.457082 0.852968 11 1 0 -2.543670 -1.687358 -0.008984 12 1 0 2.658404 1.416617 0.008432 13 1 0 0.359992 -2.803295 -0.002154 14 1 0 2.778424 -1.393461 0.001730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5705046 2.5633232 1.5193319 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9955897760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.705252286558 A.U. after 31 cycles NFock= 30 Conv=0.43D-08 -V/T= 1.0387 ********************************************************************** 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) Virtual (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 -- -0.88444 -0.84061 -0.80625 -0.74503 -0.69796 Alpha occ. eigenvalues -- -0.65755 -0.51662 -0.51520 -0.49395 -0.47965 Alpha occ. eigenvalues -- -0.43081 -0.41590 -0.38394 -0.33039 -0.32022 Alpha occ. eigenvalues -- -0.24978 Alpha virt. eigenvalues -- -0.03120 -0.00791 0.02223 0.03900 0.07148 Alpha virt. eigenvalues -- 0.11577 0.13704 0.15881 0.22219 0.22301 Alpha virt. eigenvalues -- 0.22642 0.22923 0.23564 0.23673 0.23806 Alpha virt. eigenvalues -- 0.24295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172882 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.246163 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221838 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878070 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878231 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875572 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.892421 0.000000 14 H 0.000000 0.854350 Mulliken charges: 1 1 C -0.201248 2 C -0.172882 3 C -0.106443 4 C -0.246163 5 C -0.221838 6 C -0.048706 7 H 0.121930 8 H 0.113667 9 H 0.121769 10 H 0.113590 11 H 0.148669 12 H 0.124428 13 H 0.107579 14 H 0.145650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026009 2 C 0.070817 3 C 0.017985 4 C -0.097494 5 C -0.076189 6 C 0.058873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2680 Y= 0.6665 Z= -0.0004 Tot= 0.7184 N-N= 1.159955897760D+02 E-N=-1.948385078679D+02 KE=-1.820559152916D+01 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 0.038998994 -0.075465337 -0.000335442 2 6 0.062427702 -0.079711477 -0.001705373 3 6 -0.091524204 -0.142855043 -0.002161415 4 6 0.128127013 0.043525695 0.000699869 5 6 -0.131837792 0.148617371 0.001912506 6 6 -0.011191873 0.102767539 0.001532493 7 1 0.014745435 0.008267684 0.009436066 8 1 -0.005734281 -0.016382321 -0.006928022 9 1 0.014483255 0.008508487 -0.009392191 10 1 -0.005758426 -0.016454938 0.006835588 11 1 0.024605630 0.000046251 0.000082175 12 1 -0.015647175 -0.003479334 -0.000202975 13 1 -0.005076658 0.014337267 0.000074612 14 1 -0.016617620 0.008278155 0.000152110 ------------------------------------------------------------------- Cartesian Forces: Max 0.148617371 RMS 0.052918365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210422812 RMS 0.044043816 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.02908 0.03581 0.04784 Eigenvalues --- 0.05331 0.05736 0.07510 0.09132 0.09555 Eigenvalues --- 0.10160 0.10959 0.12435 0.14763 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16648 0.22000 Eigenvalues --- 0.22006 0.22059 0.22612 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-3.13802804D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.05514430 RMS(Int)= 0.00015249 Iteration 2 RMS(Cart)= 0.00015154 RMS(Int)= 0.00009076 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50150 -0.09956 0.00000 -0.09862 -0.09875 4.40274 R2 3.63486 -0.13277 0.00000 -0.11218 -0.11222 3.52264 R3 2.02201 -0.00426 0.00000 -0.00220 -0.00220 2.01981 R4 2.02201 -0.00428 0.00000 -0.00220 -0.00220 2.01980 R5 3.05644 -0.10692 0.00000 -0.07003 -0.07011 2.98632 R6 2.02201 0.00249 0.00000 0.00128 0.00128 2.02329 R7 2.02201 0.00250 0.00000 0.00129 0.00129 2.02329 R8 3.27631 -0.21042 0.00000 -0.15533 -0.15524 3.12107 R9 2.02201 -0.01542 0.00000 -0.00794 -0.00794 2.01406 R10 4.01008 -0.16767 0.00000 -0.15466 -0.15460 3.85548 R11 2.02201 -0.01990 0.00000 -0.01025 -0.01025 2.01176 R12 3.37562 -0.14836 0.00000 -0.11438 -0.11425 3.26137 R13 2.02201 -0.01847 0.00000 -0.00952 -0.00952 2.01249 R14 2.02201 -0.01444 0.00000 -0.00744 -0.00744 2.01457 A1 2.07563 -0.01293 0.00000 -0.00927 -0.00951 2.06612 A2 1.87513 -0.00296 0.00000 -0.00321 -0.00315 1.87198 A3 1.87513 -0.00299 0.00000 -0.00324 -0.00318 1.87195 A4 1.87513 0.00578 0.00000 0.00400 0.00403 1.87916 A5 1.87513 0.00582 0.00000 0.00403 0.00406 1.87919 A6 1.88009 0.00944 0.00000 0.00963 0.00959 1.88968 A7 1.96176 -0.01314 0.00000 -0.00939 -0.00972 1.95204 A8 1.90016 -0.00832 0.00000 -0.00797 -0.00786 1.89231 A9 1.90016 -0.00825 0.00000 -0.00792 -0.00781 1.89236 A10 1.90016 0.01147 0.00000 0.00914 0.00915 1.90932 A11 1.90016 0.01140 0.00000 0.00908 0.00910 1.90926 A12 1.90062 0.00745 0.00000 0.00759 0.00744 1.90806 A13 2.14985 0.00322 0.00000 0.00247 0.00257 2.15242 A14 2.06667 -0.00604 0.00000 -0.00454 -0.00459 2.06208 A15 2.06667 0.00282 0.00000 0.00207 0.00202 2.06869 A16 2.07154 0.00052 0.00000 0.00052 0.00043 2.07197 A17 2.10582 0.01438 0.00000 0.01066 0.01070 2.11653 A18 2.10582 -0.01489 0.00000 -0.01118 -0.01113 2.09469 A19 2.01894 0.02239 0.00000 0.01530 0.01562 2.03456 A20 2.13212 -0.00934 0.00000 -0.00627 -0.00643 2.12570 A21 2.13212 -0.01305 0.00000 -0.00904 -0.00920 2.12293 A22 2.28856 -0.00005 0.00000 0.00037 0.00060 2.28916 A23 1.99731 -0.00479 0.00000 -0.00378 -0.00390 1.99342 A24 1.99731 0.00484 0.00000 0.00341 0.00329 2.00061 D1 -0.01512 0.00000 0.00000 -0.00001 -0.00001 -0.01513 D2 2.09157 0.00030 0.00000 0.00002 0.00000 2.09157 D3 -2.12181 -0.00027 0.00000 0.00001 0.00002 -2.12179 D4 2.11713 -0.00401 0.00000 -0.00400 -0.00400 2.11313 D5 -2.05937 -0.00370 0.00000 -0.00397 -0.00399 -2.06335 D6 0.01044 -0.00428 0.00000 -0.00398 -0.00397 0.00647 D7 -2.14737 0.00398 0.00000 0.00397 0.00397 -2.14340 D8 -0.04068 0.00428 0.00000 0.00399 0.00398 -0.03670 D9 2.02913 0.00371 0.00000 0.00398 0.00400 2.03312 D10 0.01157 0.00001 0.00000 0.00002 0.00002 0.01159 D11 -3.13002 -0.00004 0.00000 -0.00003 -0.00003 -3.13005 D12 -2.12068 0.00839 0.00000 0.00761 0.00765 -2.11303 D13 1.02092 0.00833 0.00000 0.00756 0.00760 1.02851 D14 2.14382 -0.00837 0.00000 -0.00759 -0.00763 2.13620 D15 -0.99777 -0.00842 0.00000 -0.00764 -0.00768 -1.00545 D16 0.01095 0.00006 0.00000 0.00007 0.00007 0.01102 D17 -3.13064 -0.00002 0.00000 -0.00001 -0.00001 -3.13065 D18 -2.09574 0.01115 0.00000 0.00989 0.00999 -2.08575 D19 1.04585 0.01107 0.00000 0.00981 0.00991 1.05576 D20 2.11764 -0.01099 0.00000 -0.00973 -0.00982 2.10782 D21 -1.02395 -0.01107 0.00000 -0.00980 -0.00990 -1.03385 D22 -0.00453 -0.00003 0.00000 -0.00001 -0.00001 -0.00454 D23 3.13706 -0.00006 0.00000 -0.00003 -0.00004 3.13703 D24 3.13706 0.00003 0.00000 0.00004 0.00004 3.13711 D25 -0.00453 0.00000 0.00000 0.00002 0.00002 -0.00451 D26 -0.00514 -0.00009 0.00000 -0.00007 -0.00007 -0.00522 D27 3.13645 -0.00004 0.00000 -0.00002 -0.00002 3.13643 D28 3.13645 -0.00001 0.00000 0.00000 0.00000 3.13645 D29 -0.00514 0.00004 0.00000 0.00006 0.00006 -0.00508 D30 0.00000 -0.00008 0.00000 -0.00005 -0.00005 -0.00005 D31 3.14159 -0.00012 0.00000 -0.00011 -0.00011 3.14148 D32 3.14159 -0.00005 0.00000 -0.00002 -0.00002 3.14157 D33 0.00000 -0.00009 0.00000 -0.00008 -0.00008 -0.00008 Item Value Threshold Converged? Maximum Force 0.210423 0.000450 NO RMS Force 0.044044 0.000300 NO Maximum Displacement 0.147603 0.001800 NO RMS Displacement 0.055195 0.001200 NO Predicted change in Energy=-1.055452D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337936 2.631457 -0.000483 2 6 0 -2.398765 1.544672 -0.000333 3 6 0 1.210827 1.594075 -0.006894 4 6 0 -2.234766 -0.026843 -0.028164 5 6 0 1.196710 -0.057321 -0.028474 6 6 0 -0.353381 -0.816039 -0.038463 7 1 0 -2.932153 1.830922 0.882792 8 1 0 -0.310978 3.259948 -0.864593 9 1 0 -2.947760 1.860167 -0.863712 10 1 0 -0.307784 3.254062 0.867768 11 1 0 -3.082453 -0.670717 -0.041365 12 1 0 2.151533 2.094952 0.003899 13 1 0 -0.326295 -1.881665 -0.052491 14 1 0 2.097050 -0.626073 -0.035887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.329832 0.000000 3 C 1.864100 3.609935 0.000000 4 C 3.265776 1.580294 3.807879 0.000000 5 C 3.096038 3.936320 1.651597 3.431612 0.000000 6 C 3.447740 3.123781 2.873394 2.040232 1.725843 7 H 2.854994 1.070678 4.244045 2.183456 4.630699 8 H 1.068838 2.836894 2.413850 3.899176 3.738515 9 H 2.855037 1.070681 4.254267 2.183417 4.642308 10 H 1.068833 2.836866 2.413870 3.909001 3.745932 11 H 4.293996 2.318850 4.854145 1.064576 4.322922 12 H 2.546627 4.583452 1.065796 4.872644 2.354785 13 H 4.513437 4.004701 3.800736 2.661431 2.376626 14 H 4.067176 4.992570 2.390668 4.373074 1.064963 6 7 8 9 10 6 C 0.000000 7 H 3.808566 0.000000 8 H 4.159081 3.459194 0.000000 9 H 3.817580 1.746819 2.985298 0.000000 10 H 4.170018 2.985442 1.732374 3.451150 0.000000 11 H 2.732940 2.671115 4.879437 2.664540 4.891748 12 H 3.840606 5.165852 2.859276 5.177901 2.852726 13 H 1.066062 4.631257 5.205375 4.640201 5.217557 14 H 2.457785 5.672185 4.646130 5.684787 4.653523 11 12 13 14 11 H 0.000000 12 H 5.919931 0.000000 13 H 3.010469 4.685754 0.000000 14 H 5.179699 2.721862 2.729357 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120025 1.766110 -0.005452 2 6 0 -1.897078 0.600225 0.005672 3 6 0 1.707883 0.789633 0.002597 4 6 0 -1.672178 -0.963962 -0.002724 5 6 0 1.757893 -0.861206 0.001228 6 6 0 0.238428 -1.679593 -0.001225 7 1 0 -2.442591 0.876299 0.884620 8 1 0 0.123963 2.384591 -0.877164 9 1 0 -2.456514 0.883619 -0.862128 10 1 0 0.124598 2.399957 0.855142 11 1 0 -2.494219 -1.640372 -0.009000 12 1 0 2.628426 1.326745 0.008321 13 1 0 0.306866 -2.743456 -0.002171 14 1 0 2.679635 -1.394627 0.001800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7926264 2.7258286 1.6169320 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9192774699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000005 0.000006 0.008133 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.594303551132 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 1.0323 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 0.037053711 -0.080896726 -0.000331322 2 6 0.067744036 -0.065577796 -0.001609922 3 6 -0.094282977 -0.139020022 -0.002122247 4 6 0.149522157 0.028214579 0.000636840 5 6 -0.131883842 0.149456614 0.001957262 6 6 -0.026530088 0.103449703 0.001368897 7 1 0.012844037 0.008800453 0.008786789 8 1 -0.006928031 -0.014270911 -0.007275391 9 1 0.012634936 0.009081816 -0.008689812 10 1 -0.006952292 -0.014338398 0.007201909 11 1 0.018780469 -0.001325417 0.000020681 12 1 -0.012726740 -0.000026987 -0.000149598 13 1 -0.007113782 0.012282580 0.000100180 14 1 -0.012161595 0.004170512 0.000105736 ------------------------------------------------------------------- Cartesian Forces: Max 0.149522157 RMS 0.053775604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.202285271 RMS 0.043584375 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-01 DEPred=-1.06D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0350D-01 Trust test= 1.05D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.02966 0.03643 Eigenvalues --- 0.05192 0.05484 0.06025 0.09044 0.09450 Eigenvalues --- 0.10020 0.11454 0.12349 0.14953 0.15564 Eigenvalues --- 0.16000 0.16000 0.16009 0.18491 0.21866 Eigenvalues --- 0.22009 0.22062 0.33625 0.37203 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 1.18038 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.03347823 RMS(Int)= 0.00007628 Iteration 2 RMS(Cart)= 0.00007913 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40274 -0.10412 0.00000 -0.05206 -0.05213 4.35062 R2 3.52264 -0.13205 0.00000 -0.06602 -0.06604 3.45660 R3 2.01981 -0.00268 0.00000 -0.00134 -0.00134 2.01847 R4 2.01980 -0.00270 0.00000 -0.00135 -0.00135 2.01845 R5 2.98632 -0.09338 0.00000 -0.04669 -0.04673 2.93959 R6 2.02329 0.00320 0.00000 0.00160 0.00160 2.02489 R7 2.02329 0.00320 0.00000 0.00160 0.00160 2.02490 R8 3.12107 -0.20229 0.00000 -0.10114 -0.10110 3.01997 R9 2.01406 -0.01125 0.00000 -0.00562 -0.00562 2.00844 R10 3.85548 -0.18100 0.00000 -0.09050 -0.09047 3.76501 R11 2.01176 -0.01415 0.00000 -0.00708 -0.00708 2.00468 R12 3.26137 -0.14225 0.00000 -0.07113 -0.07106 3.19031 R13 2.01249 -0.01251 0.00000 -0.00625 -0.00625 2.00623 R14 2.01457 -0.01246 0.00000 -0.00623 -0.00623 2.00834 A1 2.06612 -0.01498 0.00000 -0.00749 -0.00761 2.05851 A2 1.87198 -0.00302 0.00000 -0.00151 -0.00148 1.87050 A3 1.87195 -0.00305 0.00000 -0.00153 -0.00149 1.87046 A4 1.87916 0.00721 0.00000 0.00360 0.00362 1.88278 A5 1.87919 0.00727 0.00000 0.00363 0.00365 1.88284 A6 1.88968 0.00844 0.00000 0.00422 0.00420 1.89387 A7 1.95204 -0.01386 0.00000 -0.00693 -0.00708 1.94496 A8 1.89231 -0.00738 0.00000 -0.00369 -0.00364 1.88867 A9 1.89236 -0.00737 0.00000 -0.00368 -0.00363 1.88872 A10 1.90932 0.01136 0.00000 0.00568 0.00570 1.91502 A11 1.90926 0.01138 0.00000 0.00569 0.00571 1.91497 A12 1.90806 0.00593 0.00000 0.00296 0.00291 1.91097 A13 2.15242 0.00344 0.00000 0.00172 0.00177 2.15419 A14 2.06208 -0.00772 0.00000 -0.00386 -0.00388 2.05819 A15 2.06869 0.00428 0.00000 0.00214 0.00212 2.07080 A16 2.07197 0.00260 0.00000 0.00130 0.00126 2.07323 A17 2.11653 0.01119 0.00000 0.00560 0.00561 2.12214 A18 2.09469 -0.01379 0.00000 -0.00689 -0.00688 2.08781 A19 2.03456 0.02484 0.00000 0.01242 0.01257 2.04713 A20 2.12570 -0.00943 0.00000 -0.00472 -0.00479 2.12091 A21 2.12293 -0.01541 0.00000 -0.00770 -0.00778 2.11515 A22 2.28916 -0.00204 0.00000 -0.00102 -0.00090 2.28826 A23 1.99342 -0.00583 0.00000 -0.00292 -0.00297 1.99045 A24 2.00061 0.00787 0.00000 0.00393 0.00388 2.00448 D1 -0.01513 0.00004 0.00000 0.00002 0.00002 -0.01511 D2 2.09157 0.00062 0.00000 0.00031 0.00030 2.09188 D3 -2.12179 -0.00058 0.00000 -0.00029 -0.00028 -2.12207 D4 2.11313 -0.00337 0.00000 -0.00169 -0.00169 2.11144 D5 -2.06335 -0.00279 0.00000 -0.00139 -0.00140 -2.06476 D6 0.00647 -0.00398 0.00000 -0.00199 -0.00199 0.00448 D7 -2.14340 0.00339 0.00000 0.00170 0.00170 -2.14170 D8 -0.03670 0.00398 0.00000 0.00199 0.00198 -0.03472 D9 2.03312 0.00278 0.00000 0.00139 0.00140 2.03452 D10 0.01159 0.00002 0.00000 0.00001 0.00001 0.01160 D11 -3.13005 -0.00004 0.00000 -0.00002 -0.00002 -3.13007 D12 -2.11303 0.00868 0.00000 0.00434 0.00436 -2.10867 D13 1.02851 0.00862 0.00000 0.00431 0.00433 1.03284 D14 2.13620 -0.00864 0.00000 -0.00432 -0.00434 2.13185 D15 -1.00545 -0.00870 0.00000 -0.00435 -0.00437 -1.00982 D16 0.01102 0.00004 0.00000 0.00002 0.00002 0.01104 D17 -3.13065 -0.00001 0.00000 0.00000 -0.00001 -3.13065 D18 -2.08575 0.01057 0.00000 0.00529 0.00532 -2.08043 D19 1.05576 0.01052 0.00000 0.00526 0.00530 1.06106 D20 2.10782 -0.01046 0.00000 -0.00523 -0.00527 2.10255 D21 -1.03385 -0.01051 0.00000 -0.00526 -0.00529 -1.03914 D22 -0.00454 -0.00002 0.00000 -0.00001 -0.00001 -0.00455 D23 3.13703 -0.00006 0.00000 -0.00003 -0.00003 3.13700 D24 3.13711 0.00004 0.00000 0.00002 0.00002 3.13712 D25 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D26 -0.00522 -0.00004 0.00000 -0.00002 -0.00002 -0.00524 D27 3.13643 -0.00005 0.00000 -0.00002 -0.00003 3.13641 D28 3.13645 0.00001 0.00000 0.00001 0.00000 3.13646 D29 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D30 -0.00005 -0.00011 0.00000 -0.00005 -0.00005 -0.00010 D31 3.14148 -0.00010 0.00000 -0.00005 -0.00005 3.14144 D32 3.14157 -0.00008 0.00000 -0.00004 -0.00004 3.14153 D33 -0.00008 -0.00007 0.00000 -0.00003 -0.00003 -0.00011 Item Value Threshold Converged? Maximum Force 0.202285 0.000450 NO RMS Force 0.043584 0.000300 NO Maximum Displacement 0.091819 0.001800 NO RMS Displacement 0.033505 0.001200 NO Predicted change in Energy=-6.718369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334601 2.603894 -0.000784 2 6 0 -2.371979 1.531776 -0.000549 3 6 0 1.176425 1.573091 -0.007169 4 6 0 -2.200957 -0.014116 -0.028007 5 6 0 1.152019 -0.024684 -0.028028 6 6 0 -0.359935 -0.775714 -0.037956 7 1 0 -2.902628 1.821219 0.884210 8 1 0 -0.307906 3.230158 -0.865641 9 1 0 -2.918312 1.850515 -0.865477 10 1 0 -0.304666 3.224272 0.868188 11 1 0 -3.038022 -0.665658 -0.041337 12 1 0 2.116798 2.068241 0.003541 13 1 0 -0.330847 -1.837989 -0.051972 14 1 0 2.048462 -0.593406 -0.035419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302247 0.000000 3 C 1.829152 3.548651 0.000000 4 C 3.215276 1.555566 3.731806 0.000000 5 C 3.019968 3.852517 1.598098 3.352993 0.000000 6 C 3.379907 3.061736 2.806820 1.992358 1.688239 7 H 2.826757 1.071525 4.182679 2.166319 4.547494 8 H 1.068128 2.809498 2.384551 3.848452 3.664284 9 H 2.826806 1.071529 4.192914 2.166288 4.559088 10 H 1.068119 2.809454 2.384592 3.858270 3.671628 11 H 4.242652 2.296518 4.772288 1.060831 4.238805 12 H 2.509243 4.520722 1.062820 4.793768 2.304806 13 H 4.442179 3.940074 3.729524 2.612355 2.342549 14 H 3.987846 4.904886 2.335585 4.288729 1.061653 6 7 8 9 10 6 C 0.000000 7 H 3.749632 0.000000 8 H 4.090816 3.432152 0.000000 9 H 3.758611 1.750003 2.952563 0.000000 10 H 4.101712 2.952664 1.733842 3.424025 0.000000 11 H 2.680349 2.656977 4.828083 2.650408 4.840458 12 H 3.771473 5.102082 2.825724 5.114188 2.819133 13 H 1.062766 4.569497 5.133098 4.578409 5.145276 14 H 2.415289 5.584749 4.567426 5.597373 4.574755 11 12 13 14 11 H 0.000000 12 H 5.835099 0.000000 13 H 2.950131 4.610062 0.000000 14 H 5.087001 2.662809 2.685213 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146745 1.734480 -0.005408 2 6 0 -1.860453 0.606928 0.005620 3 6 0 1.685488 0.745540 0.002564 4 6 0 -1.647049 -0.933908 -0.002707 5 6 0 1.704952 -0.852439 0.001245 6 6 0 0.214185 -1.644751 -0.001217 7 1 0 -2.400154 0.892478 0.886160 8 1 0 0.157532 2.350634 -0.877838 9 1 0 -2.414042 0.899966 -0.863772 10 1 0 0.158363 2.366011 0.855935 11 1 0 -2.465905 -1.608294 -0.009017 12 1 0 2.611906 1.266408 0.008287 13 1 0 0.272424 -2.705919 -0.002190 14 1 0 2.616668 -1.396388 0.001848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9410738 2.8293199 1.6804682 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.1449854721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000006 0.005652 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.527668209447 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0285 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 0.034559520 -0.083095651 -0.000321580 2 6 0.070108918 -0.055186160 -0.001480226 3 6 -0.095757599 -0.131028203 -0.002020791 4 6 0.159702458 0.017978614 0.000487832 5 6 -0.128982189 0.144139368 0.001888403 6 6 -0.037502338 0.103500001 0.001349505 7 1 0.011883236 0.009304550 0.008493565 8 1 -0.007447293 -0.012947365 -0.007559216 9 1 0.011688312 0.009588044 -0.008361081 10 1 -0.007472589 -0.013013962 0.007497337 11 1 0.015652705 -0.002725485 -0.000005549 12 1 -0.010068143 0.002520290 -0.000110605 13 1 -0.007553304 0.009696975 0.000068437 14 1 -0.008811694 0.001268982 0.000073971 ------------------------------------------------------------------- Cartesian Forces: Max 0.159702458 RMS 0.053345198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190607454 RMS 0.042482645 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.66D-02 DEPred=-6.72D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5087D-01 Trust test= 9.92D-01 RLast= 1.84D-01 DXMaxT set to 5.51D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.01156 0.03005 0.03682 Eigenvalues --- 0.05227 0.05537 0.06149 0.08974 0.09377 Eigenvalues --- 0.09945 0.11432 0.12286 0.14576 0.15626 Eigenvalues --- 0.16000 0.16002 0.16193 0.17785 0.21543 Eigenvalues --- 0.22009 0.22063 0.28839 0.36929 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37298 Eigenvalues --- 0.41755 RFO step: Lambda=-2.02174876D-02 EMin= 2.29999156D-03 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.551) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.08463642 RMS(Int)= 0.05484015 Iteration 2 RMS(Cart)= 0.05038531 RMS(Int)= 0.02266010 Iteration 3 RMS(Cart)= 0.02906143 RMS(Int)= 0.00049444 Iteration 4 RMS(Cart)= 0.00016063 RMS(Int)= 0.00048239 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35062 -0.10604 -0.10426 -0.28773 -0.39279 3.95782 R2 3.45660 -0.12994 -0.13208 -0.16524 -0.29771 3.15889 R3 2.01847 -0.00166 -0.00268 0.00256 -0.00013 2.01834 R4 2.01845 -0.00167 -0.00270 0.00256 -0.00013 2.01832 R5 2.93959 -0.08245 -0.09346 0.02005 -0.07367 2.86592 R6 2.02489 0.00364 0.00320 -0.00142 0.00178 2.02667 R7 2.02490 0.00364 0.00320 -0.00142 0.00178 2.02668 R8 3.01997 -0.19061 -0.20220 -0.07361 -0.27542 2.74455 R9 2.00844 -0.00774 -0.01125 0.01250 0.00125 2.00969 R10 3.76501 -0.18658 -0.18094 -0.42118 -0.60159 3.16343 R11 2.00468 -0.01068 -0.01415 0.01062 -0.00354 2.00114 R12 3.19031 -0.13551 -0.14212 -0.08384 -0.22516 2.96515 R13 2.00623 -0.00812 -0.01251 0.01316 0.00065 2.00688 R14 2.00834 -0.00990 -0.01246 0.01375 0.00129 2.00962 A1 2.05851 -0.01590 -0.01522 -0.01306 -0.02990 2.02861 A2 1.87050 -0.00298 -0.00295 -0.01001 -0.01244 1.85806 A3 1.87046 -0.00302 -0.00299 -0.00996 -0.01243 1.85802 A4 1.88278 0.00782 0.00724 0.01065 0.01786 1.90064 A5 1.88284 0.00789 0.00730 0.01081 0.01809 1.90092 A6 1.89387 0.00784 0.00839 0.01369 0.02153 1.91540 A7 1.94496 -0.01370 -0.01417 0.00455 -0.01092 1.93404 A8 1.88867 -0.00715 -0.00728 -0.01703 -0.02385 1.86481 A9 1.88872 -0.00716 -0.00726 -0.01699 -0.02381 1.86492 A10 1.91502 0.01127 0.01140 0.01246 0.02389 1.93891 A11 1.91497 0.01131 0.01141 0.01253 0.02398 1.93895 A12 1.91097 0.00519 0.00582 0.00376 0.00844 1.91941 A13 2.15419 0.00352 0.00353 -0.00608 -0.00248 2.15171 A14 2.05819 -0.00871 -0.00777 -0.00697 -0.01477 2.04342 A15 2.07080 0.00519 0.00423 0.01305 0.01725 2.08805 A16 2.07323 0.00359 0.00253 0.01140 0.01404 2.08727 A17 2.12214 0.01000 0.01123 0.00320 0.01437 2.13651 A18 2.08781 -0.01359 -0.01375 -0.01460 -0.02841 2.05940 A19 2.04713 0.02533 0.02513 0.00147 0.02797 2.07510 A20 2.12091 -0.00901 -0.00958 0.00527 -0.00499 2.11591 A21 2.11515 -0.01633 -0.01555 -0.00674 -0.02298 2.09217 A22 2.28826 -0.00284 -0.00181 0.00172 0.00129 2.28955 A23 1.99045 -0.00589 -0.00594 -0.00590 -0.01254 1.97791 A24 2.00448 0.00874 0.00775 0.00418 0.01125 2.01573 D1 -0.01511 0.00005 0.00004 0.00023 0.00028 -0.01483 D2 2.09188 0.00090 0.00061 0.00736 0.00781 2.09969 D3 -2.12207 -0.00085 -0.00056 -0.00700 -0.00740 -2.12947 D4 2.11144 -0.00303 -0.00338 -0.00285 -0.00620 2.10525 D5 -2.06476 -0.00218 -0.00281 0.00428 0.00134 -2.06342 D6 0.00448 -0.00393 -0.00397 -0.01009 -0.01388 -0.00939 D7 -2.14170 0.00306 0.00340 0.00307 0.00645 -2.13525 D8 -0.03472 0.00392 0.00397 0.01020 0.01399 -0.02073 D9 2.03452 0.00217 0.00280 -0.00416 -0.00123 2.03330 D10 0.01160 0.00002 0.00002 -0.00013 -0.00011 0.01149 D11 -3.13007 -0.00004 -0.00004 -0.00019 -0.00023 -3.13030 D12 -2.10867 0.00876 0.00872 0.01365 0.02283 -2.08584 D13 1.03284 0.00870 0.00866 0.01360 0.02271 1.05556 D14 2.13185 -0.00872 -0.00868 -0.01374 -0.02286 2.10899 D15 -1.00982 -0.00878 -0.00875 -0.01379 -0.02298 -1.03280 D16 0.01104 0.00005 0.00004 -0.00016 -0.00011 0.01093 D17 -3.13065 -0.00001 -0.00001 -0.00001 -0.00002 -3.13067 D18 -2.08043 0.01031 0.01065 0.01002 0.02117 -2.05926 D19 1.06106 0.01026 0.01059 0.01017 0.02126 1.08232 D20 2.10255 -0.01020 -0.01054 -0.01024 -0.02128 2.08128 D21 -1.03914 -0.01025 -0.01059 -0.01009 -0.02118 -1.06033 D22 -0.00455 -0.00002 -0.00003 0.00046 0.00043 -0.00412 D23 3.13700 -0.00005 -0.00006 0.00041 0.00034 3.13734 D24 3.13712 0.00004 0.00004 0.00052 0.00056 3.13768 D25 -0.00451 0.00001 0.00000 0.00046 0.00046 -0.00405 D26 -0.00524 -0.00003 -0.00004 0.00082 0.00078 -0.00446 D27 3.13641 -0.00005 -0.00005 -0.00010 -0.00016 3.13625 D28 3.13646 0.00002 0.00001 0.00068 0.00069 3.13714 D29 -0.00508 0.00000 0.00000 -0.00025 -0.00025 -0.00533 D30 -0.00010 -0.00011 -0.00011 -0.00071 -0.00083 -0.00093 D31 3.14144 -0.00009 -0.00010 0.00022 0.00012 3.14156 D32 3.14153 -0.00008 -0.00008 -0.00066 -0.00074 3.14079 D33 -0.00011 -0.00006 -0.00007 0.00028 0.00021 0.00010 Item Value Threshold Converged? Maximum Force 0.190607 0.000450 NO RMS Force 0.042483 0.000300 NO Maximum Displacement 0.434912 0.001800 NO RMS Displacement 0.151332 0.001200 NO Predicted change in Energy=-2.831918D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352291 2.497830 -0.001608 2 6 0 -2.195290 1.502933 -0.001386 3 6 0 1.010147 1.529322 -0.007673 4 6 0 -1.996167 -0.000283 -0.028008 5 6 0 0.956336 0.078091 -0.026538 6 6 0 -0.444568 -0.628603 -0.036484 7 1 0 -2.713049 1.807978 0.886905 8 1 0 -0.341764 3.115169 -0.873121 9 1 0 -2.729055 1.837014 -0.869535 10 1 0 -0.338463 3.109366 0.873926 11 1 0 -2.807877 -0.680236 -0.041666 12 1 0 1.953346 2.020510 0.002842 13 1 0 -0.420842 -1.691695 -0.050304 14 1 0 1.843388 -0.505796 -0.033750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094389 0.000000 3 C 1.671610 3.205552 0.000000 4 C 2.990584 1.516581 3.373133 0.000000 5 C 2.751048 3.458837 1.452352 2.953543 0.000000 6 C 3.127989 2.758570 2.602627 1.674013 1.569091 7 H 2.615058 1.072468 3.839285 2.149603 4.158278 8 H 1.068061 2.606681 2.256452 3.627300 3.409635 9 H 2.615145 1.072473 3.849560 2.149641 4.169720 10 H 1.068049 2.606646 2.256658 3.637497 3.417012 11 H 4.016417 2.267843 4.411418 1.058960 3.839868 12 H 2.354531 4.180800 1.063484 4.436576 2.183548 13 H 4.190368 3.654683 3.524841 2.311497 2.242616 14 H 3.720727 4.510761 2.199244 3.872694 1.061997 6 7 8 9 10 6 C 0.000000 7 H 3.454792 0.000000 8 H 3.837494 3.229463 0.000000 9 H 3.462965 1.756753 2.707923 0.000000 10 H 3.848704 2.707848 1.747060 3.220787 0.000000 11 H 2.363879 2.657526 4.601970 2.651062 4.614910 12 H 3.573421 4.754154 2.689446 4.766507 2.682682 13 H 1.063446 4.287224 4.877419 4.295437 4.889906 14 H 2.291251 5.192521 4.311707 5.205241 4.318998 11 12 13 14 11 H 0.000000 12 H 5.474052 0.000000 13 H 2.592500 4.406819 0.000000 14 H 4.654542 2.528962 2.556046 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265767 1.602868 -0.005204 2 6 0 -1.624275 0.700595 0.005349 3 6 0 1.578534 0.568040 0.002259 4 6 0 -1.499883 -0.810856 -0.002381 5 6 0 1.452874 -0.878865 0.001360 6 6 0 0.018673 -1.515344 -0.001347 7 1 0 -2.126708 1.041965 0.889212 8 1 0 0.307297 2.208020 -0.884306 9 1 0 -2.140407 1.049872 -0.867469 10 1 0 0.309464 2.223829 0.862682 11 1 0 -2.344288 -1.449870 -0.008486 12 1 0 2.544912 1.011981 0.007709 13 1 0 -0.010312 -2.578395 -0.001936 14 1 0 2.309902 -1.506033 0.002377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890840 3.4940937 2.0132313 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7036922187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 0.000056 -0.000019 0.038035 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.248784521231 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0131 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 0.005047216 -0.086362075 -0.000240767 2 6 0.082335095 -0.017408899 -0.001063784 3 6 -0.083136598 -0.077910617 -0.001267629 4 6 0.186703790 -0.012617461 -0.000013165 5 6 -0.094641678 0.098062817 0.001269427 6 6 -0.093152870 0.090288815 0.001213713 7 1 0.006789247 0.007878664 0.007750287 8 1 -0.007359126 -0.005624107 -0.007733182 9 1 0.006665495 0.008186954 -0.007579167 10 1 -0.007379368 -0.005680405 0.007712075 11 1 0.003382909 -0.001077133 0.000053416 12 1 -0.002182915 0.006712449 -0.000020675 13 1 -0.002055245 0.000256726 -0.000087433 14 1 -0.001015952 -0.004705730 0.000006885 ------------------------------------------------------------------- Cartesian Forces: Max 0.186703790 RMS 0.048475050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194584649 RMS 0.035323225 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.79D-01 DEPred=-2.83D-01 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 9.2645D-01 2.5971D+00 Trust test= 9.85D-01 RLast= 8.66D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.936 exceeds DXMaxT= 0.926 but not scaled. Quartic linear search produced a step of 1.08431. Iteration 1 RMS(Cart)= 0.08548609 RMS(Int)= 0.06293896 Iteration 2 RMS(Cart)= 0.05458985 RMS(Int)= 0.02864465 Iteration 3 RMS(Cart)= 0.03131321 RMS(Int)= 0.00408598 Iteration 4 RMS(Cart)= 0.00505695 RMS(Int)= 0.00105379 Iteration 5 RMS(Cart)= 0.00000588 RMS(Int)= 0.00105379 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95782 -0.11322 -0.42591 0.00000 -0.42785 3.52997 R2 3.15889 -0.10324 -0.32281 0.00000 -0.32369 2.83519 R3 2.01834 0.00299 -0.00014 0.00000 -0.00014 2.01821 R4 2.01832 0.00297 -0.00014 0.00000 -0.00014 2.01817 R5 2.86592 -0.04945 -0.07988 0.00000 -0.08045 2.78547 R6 2.02667 0.00538 0.00193 0.00000 0.00193 2.02860 R7 2.02668 0.00537 0.00194 0.00000 0.00194 2.02862 R8 2.74455 -0.11918 -0.29864 0.00000 -0.29768 2.44687 R9 2.00969 0.00116 0.00136 0.00000 0.00136 2.01105 R10 3.16343 -0.19458 -0.65231 0.00000 -0.65100 2.51243 R11 2.00114 -0.00190 -0.00383 0.00000 -0.00383 1.99731 R12 2.96515 -0.09093 -0.24414 0.00000 -0.24220 2.72295 R13 2.00688 0.00174 0.00070 0.00000 0.00070 2.00759 R14 2.00962 -0.00030 0.00139 0.00000 0.00139 2.01102 A1 2.02861 -0.01811 -0.03242 0.00000 -0.03601 1.99260 A2 1.85806 -0.00143 -0.01349 0.00000 -0.01231 1.84575 A3 1.85802 -0.00145 -0.01348 0.00000 -0.01230 1.84573 A4 1.90064 0.00870 0.01937 0.00000 0.01923 1.91987 A5 1.90092 0.00879 0.01961 0.00000 0.01952 1.92044 A6 1.91540 0.00391 0.02334 0.00000 0.02212 1.93752 A7 1.93404 -0.00673 -0.01184 0.00000 -0.01465 1.91938 A8 1.86481 -0.00578 -0.02587 0.00000 -0.02481 1.84000 A9 1.86492 -0.00590 -0.02582 0.00000 -0.02478 1.84014 A10 1.93891 0.00704 0.02590 0.00000 0.02590 1.96481 A11 1.93895 0.00716 0.02601 0.00000 0.02604 1.96499 A12 1.91941 0.00322 0.00915 0.00000 0.00675 1.92615 A13 2.15171 0.00120 -0.00269 0.00000 -0.00258 2.14913 A14 2.04342 -0.00760 -0.01602 0.00000 -0.01607 2.02735 A15 2.08805 0.00639 0.01870 0.00000 0.01865 2.10671 A16 2.08727 0.01110 0.01522 0.00000 0.01574 2.10301 A17 2.13651 -0.00255 0.01559 0.00000 0.01533 2.15184 A18 2.05940 -0.00855 -0.03081 0.00000 -0.03107 2.02834 A19 2.07510 0.02046 0.03033 0.00000 0.03318 2.10829 A20 2.11591 -0.00573 -0.00542 0.00000 -0.00684 2.10907 A21 2.09217 -0.01474 -0.02491 0.00000 -0.02634 2.06583 A22 2.28955 -0.00793 0.00140 0.00000 0.00432 2.29387 A23 1.97791 0.00191 -0.01360 0.00000 -0.01506 1.96285 A24 2.01573 0.00603 0.01220 0.00000 0.01074 2.02647 D1 -0.01483 0.00008 0.00030 0.00000 0.00033 -0.01450 D2 2.09969 0.00110 0.00847 0.00000 0.00814 2.10783 D3 -2.12947 -0.00101 -0.00802 0.00000 -0.00766 -2.13713 D4 2.10525 -0.00152 -0.00672 0.00000 -0.00666 2.09859 D5 -2.06342 -0.00050 0.00145 0.00000 0.00116 -2.06226 D6 -0.00939 -0.00262 -0.01505 0.00000 -0.01465 -0.02404 D7 -2.13525 0.00158 0.00700 0.00000 0.00696 -2.12828 D8 -0.02073 0.00260 0.01517 0.00000 0.01478 -0.00595 D9 2.03330 0.00048 -0.00133 0.00000 -0.00103 2.03227 D10 0.01149 0.00001 -0.00012 0.00000 -0.00011 0.01138 D11 -3.13030 -0.00005 -0.00025 0.00000 -0.00024 -3.13055 D12 -2.08584 0.00754 0.02476 0.00000 0.02575 -2.06008 D13 1.05556 0.00749 0.02463 0.00000 0.02562 1.08118 D14 2.10899 -0.00749 -0.02479 0.00000 -0.02577 2.08322 D15 -1.03280 -0.00755 -0.02492 0.00000 -0.02590 -1.05870 D16 0.01093 0.00009 -0.00012 0.00000 -0.00011 0.01082 D17 -3.13067 0.00003 -0.00002 0.00000 -0.00002 -3.13069 D18 -2.05926 0.00715 0.02296 0.00000 0.02403 -2.03522 D19 1.08232 0.00708 0.02306 0.00000 0.02412 1.10644 D20 2.08128 -0.00703 -0.02307 0.00000 -0.02412 2.05716 D21 -1.06033 -0.00709 -0.02297 0.00000 -0.02403 -1.08436 D22 -0.00412 -0.00002 0.00047 0.00000 0.00047 -0.00365 D23 3.13734 -0.00003 0.00037 0.00000 0.00036 3.13770 D24 3.13768 0.00004 0.00060 0.00000 0.00061 3.13829 D25 -0.00405 0.00002 0.00050 0.00000 0.00050 -0.00354 D26 -0.00446 0.00002 0.00084 0.00000 0.00083 -0.00363 D27 3.13625 -0.00001 -0.00017 0.00000 -0.00018 3.13607 D28 3.13714 0.00008 0.00074 0.00000 0.00074 3.13789 D29 -0.00533 0.00005 -0.00027 0.00000 -0.00026 -0.00559 D30 -0.00093 -0.00010 -0.00090 0.00000 -0.00092 -0.00186 D31 3.14156 -0.00007 0.00013 0.00000 0.00013 -3.14150 D32 3.14079 -0.00008 -0.00080 0.00000 -0.00082 3.13997 D33 0.00010 -0.00005 0.00023 0.00000 0.00023 0.00033 Item Value Threshold Converged? Maximum Force 0.194585 0.000450 NO RMS Force 0.035323 0.000300 NO Maximum Displacement 0.478906 0.001800 NO RMS Displacement 0.164136 0.001200 NO Predicted change in Energy=-2.554482D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372709 2.380261 -0.002510 2 6 0 -2.005764 1.473353 -0.002276 3 6 0 0.828840 1.481817 -0.008228 4 6 0 -1.773450 0.017995 -0.028004 5 6 0 0.746398 0.189726 -0.024969 6 6 0 -0.535810 -0.467623 -0.034801 7 1 0 -2.510517 1.794414 0.889085 8 1 0 -0.378625 2.987920 -0.880754 9 1 0 -2.526890 1.823142 -0.873179 10 1 0 -0.375228 2.982207 0.879658 11 1 0 -2.554451 -0.694005 -0.042037 12 1 0 1.776582 1.965772 0.002038 13 1 0 -0.516543 -1.531545 -0.048408 14 1 0 1.622016 -0.411832 -0.032015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.867980 0.000000 3 C 1.500319 2.834623 0.000000 4 C 2.746457 1.474007 2.985813 0.000000 5 C 2.459949 3.036875 1.294827 2.525696 0.000000 6 C 2.852733 2.434997 2.379767 1.329521 1.440924 7 H 2.389222 1.073490 3.471915 2.130724 3.744064 8 H 1.067988 2.390234 2.118401 3.390159 3.134954 9 H 2.389339 1.073497 3.482179 2.130856 3.755253 10 H 1.067972 2.390208 2.118795 3.400798 3.142347 11 H 3.769970 2.236086 4.022686 1.056931 3.417145 12 H 2.188898 3.814267 1.064204 4.049378 2.053374 13 H 3.914719 3.354000 3.300306 1.995321 2.135028 14 H 3.431557 4.088471 2.053193 3.422566 1.062369 6 7 8 9 10 6 C 0.000000 7 H 3.141631 0.000000 8 H 3.561056 3.016911 0.000000 9 H 3.148790 1.762575 2.443728 0.000000 10 H 3.572582 2.443440 1.760425 3.007577 0.000000 11 H 2.031308 2.657282 4.358238 2.650960 4.371849 12 H 3.357070 4.381259 2.543428 4.393883 2.536462 13 H 1.064184 3.989590 4.597542 3.996957 4.610340 14 H 2.158549 4.774283 4.035002 4.787075 4.042231 11 12 13 14 11 H 0.000000 12 H 5.082735 0.000000 13 H 2.203311 4.182367 0.000000 14 H 4.186000 2.382866 2.414014 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541147 1.394628 -0.004963 2 6 0 -1.266582 0.924133 0.005048 3 6 0 1.480393 0.224703 0.001917 4 6 0 -1.404943 -0.543349 -0.002041 5 6 0 1.078013 -1.006015 0.001425 6 6 0 -0.327706 -1.322571 -0.001421 7 1 0 -1.673298 1.372139 0.891758 8 1 0 0.685200 1.973503 -0.890824 9 1 0 -1.685780 1.382016 -0.870745 10 1 0 0.690858 1.989125 0.869522 11 1 0 -2.338970 -1.037982 -0.007879 12 1 0 2.518954 0.456860 0.007043 13 1 0 -0.574639 -2.357709 -0.001558 14 1 0 1.775746 -1.807135 0.002888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2712161 4.4656994 2.4921562 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9224873305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994928 0.000068 -0.000038 0.100588 Ang= 11.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.794248463442E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0040 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 -0.055358748 -0.048098243 0.000108164 2 6 0.070877031 0.033424343 -0.000311427 3 6 -0.016354099 0.064278419 0.000817706 4 6 0.011051436 0.025093111 0.000362435 5 6 -0.009351961 -0.046465824 -0.000539872 6 6 0.002774965 -0.026403517 -0.000333851 7 1 -0.001335986 0.005644549 0.008260905 8 1 -0.006214536 0.006192768 -0.010319727 9 1 -0.001453082 0.005993361 -0.008011960 10 1 -0.006230297 0.006123952 0.010355470 11 1 -0.022421591 -0.001769981 0.000043909 12 1 0.011837316 0.012754723 0.000113604 13 1 0.010725510 -0.022600220 -0.000451774 14 1 0.011454042 -0.014167441 -0.000093583 ------------------------------------------------------------------- Cartesian Forces: Max 0.070877031 RMS 0.022866162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080541857 RMS 0.016145271 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03370 0.03871 0.04823 Eigenvalues --- 0.05598 0.06152 0.08506 0.08918 0.09180 Eigenvalues --- 0.11342 0.11799 0.14265 0.15320 0.15967 Eigenvalues --- 0.16000 0.16125 0.17194 0.21546 0.22005 Eigenvalues --- 0.22071 0.27662 0.35479 0.37065 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38215 Eigenvalues --- 0.50696 RFO step: Lambda=-8.29596732D-02 EMin= 2.30000048D-03 Quartic linear search produced a step of -0.01544. Iteration 1 RMS(Cart)= 0.06975813 RMS(Int)= 0.04983712 Iteration 2 RMS(Cart)= 0.03727996 RMS(Int)= 0.02391670 Iteration 3 RMS(Cart)= 0.03383861 RMS(Int)= 0.00086451 Iteration 4 RMS(Cart)= 0.00020452 RMS(Int)= 0.00085463 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00085463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52997 -0.08054 0.00661 -0.63723 -0.63147 2.89850 R2 2.83519 -0.00458 0.00500 -0.08874 -0.08516 2.75004 R3 2.01821 0.01204 0.00000 0.02237 0.02238 2.04058 R4 2.01817 0.01202 0.00000 0.02233 0.02233 2.04050 R5 2.78547 0.01087 0.00124 -0.00511 -0.00318 2.78229 R6 2.02860 0.00918 -0.00003 0.01470 0.01467 2.04327 R7 2.02862 0.00916 -0.00003 0.01467 0.01464 2.04326 R8 2.44687 0.07594 0.00460 0.17939 0.18340 2.63027 R9 2.01105 0.01634 -0.00002 0.02736 0.02734 2.03840 R10 2.51243 0.02724 0.01005 0.02093 0.03241 2.54484 R11 1.99731 0.01776 0.00006 0.03131 0.03137 2.02868 R12 2.72295 0.00934 0.00374 -0.06175 -0.05714 2.66582 R13 2.00759 0.01746 -0.00001 0.02655 0.02654 2.03413 R14 2.01102 0.02279 -0.00002 0.04581 0.04579 2.05681 A1 1.99260 0.00620 0.00056 0.05562 0.05372 2.04632 A2 1.84575 -0.00612 0.00019 -0.04010 -0.03956 1.80619 A3 1.84573 -0.00615 0.00019 -0.04038 -0.03982 1.80591 A4 1.91987 0.00202 -0.00030 0.00308 0.00410 1.92396 A5 1.92044 0.00203 -0.00030 0.00298 0.00398 1.92442 A6 1.93752 0.00154 -0.00034 0.01684 0.01505 1.95257 A7 1.91938 0.02027 0.00023 0.08996 0.09028 2.00966 A8 1.84000 -0.00894 0.00038 -0.04670 -0.04681 1.79319 A9 1.84014 -0.00907 0.00038 -0.04716 -0.04725 1.79289 A10 1.96481 -0.00300 -0.00040 -0.00758 -0.00698 1.95783 A11 1.96499 -0.00296 -0.00040 -0.00760 -0.00700 1.95800 A12 1.92615 0.00331 -0.00010 0.01566 0.01396 1.94011 A13 2.14913 0.00104 0.00004 0.00397 0.00191 2.15104 A14 2.02735 -0.00653 0.00025 -0.01981 -0.01851 2.00884 A15 2.10671 0.00549 -0.00029 0.01584 0.01660 2.12330 A16 2.10301 0.01195 -0.00024 0.02486 0.02668 2.12969 A17 2.15184 -0.01976 -0.00024 -0.05996 -0.06122 2.09062 A18 2.02834 0.00781 0.00048 0.03510 0.03455 2.06288 A19 2.10829 -0.00662 -0.00051 -0.05110 -0.05142 2.05687 A20 2.10907 0.00852 0.00011 0.04177 0.04178 2.15085 A21 2.06583 -0.00190 0.00041 0.00933 0.00964 2.07547 A22 2.29387 -0.03284 -0.00007 -0.12331 -0.12117 2.17270 A23 1.96285 0.02679 0.00023 0.10407 0.10320 2.06605 A24 2.02647 0.00605 -0.00017 0.01924 0.01797 2.04443 D1 -0.01450 -0.00003 -0.00001 -0.00042 -0.00045 -0.01494 D2 2.10783 0.00215 -0.00013 0.01192 0.01091 2.11874 D3 -2.13713 -0.00218 0.00012 -0.01248 -0.01149 -2.14862 D4 2.09859 0.00197 0.00010 0.00897 0.00829 2.10689 D5 -2.06226 0.00415 -0.00002 0.02130 0.01965 -2.04261 D6 -0.02404 -0.00019 0.00023 -0.00309 -0.00275 -0.02679 D7 -2.12828 -0.00202 -0.00011 -0.00949 -0.00886 -2.13714 D8 -0.00595 0.00016 -0.00023 0.00284 0.00250 -0.00345 D9 2.03227 -0.00417 0.00002 -0.02155 -0.01990 2.01236 D10 0.01138 -0.00001 0.00000 0.00022 0.00020 0.01158 D11 -3.13055 0.00000 0.00000 0.00003 0.00003 -3.13051 D12 -2.06008 0.00230 -0.00040 0.01260 0.01225 -2.04783 D13 1.08118 0.00230 -0.00040 0.01242 0.01208 1.09326 D14 2.08322 -0.00233 0.00040 -0.01257 -0.01225 2.07097 D15 -1.05870 -0.00233 0.00040 -0.01276 -0.01242 -1.07112 D16 0.01082 0.00007 0.00000 0.00037 0.00036 0.01119 D17 -3.13069 0.00006 0.00000 0.00024 0.00025 -3.13044 D18 -2.03522 -0.00016 -0.00037 0.00454 0.00387 -2.03136 D19 1.10644 -0.00017 -0.00037 0.00441 0.00376 1.11020 D20 2.05716 0.00018 0.00037 -0.00436 -0.00371 2.05345 D21 -1.08436 0.00017 0.00037 -0.00449 -0.00382 -1.08818 D22 -0.00365 0.00007 -0.00001 0.00067 0.00067 -0.00298 D23 3.13770 0.00008 -0.00001 0.00054 0.00055 3.13825 D24 3.13829 0.00006 -0.00001 0.00087 0.00085 3.13914 D25 -0.00354 0.00008 -0.00001 0.00074 0.00074 -0.00281 D26 -0.00363 0.00011 -0.00001 0.00081 0.00081 -0.00282 D27 3.13607 0.00014 0.00000 0.00103 0.00106 3.13713 D28 3.13789 0.00012 -0.00001 0.00092 0.00092 3.13880 D29 -0.00559 0.00014 0.00000 0.00114 0.00116 -0.00443 D30 -0.00186 0.00005 0.00001 -0.00009 -0.00004 -0.00190 D31 -3.14150 0.00001 0.00000 -0.00038 -0.00036 3.14132 D32 3.13997 0.00003 0.00001 0.00003 0.00007 3.14004 D33 0.00033 -0.00001 0.00000 -0.00026 -0.00025 0.00008 Item Value Threshold Converged? Maximum Force 0.080542 0.000450 NO RMS Force 0.016145 0.000300 NO Maximum Displacement 0.391834 0.001800 NO RMS Displacement 0.130751 0.001200 NO Predicted change in Energy=-6.196259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494510 2.296604 -0.002554 2 6 0 -1.824392 1.532394 -0.002663 3 6 0 0.727752 1.506779 -0.007446 4 6 0 -1.702880 0.065307 -0.027711 5 6 0 0.736874 0.115050 -0.025593 6 6 0 -0.506075 -0.552040 -0.036119 7 1 0 -2.303241 1.886898 0.899631 8 1 0 -0.551715 2.901747 -0.895057 9 1 0 -2.319540 1.916162 -0.883936 10 1 0 -0.548859 2.895908 0.894007 11 1 0 -2.587418 -0.542900 -0.039804 12 1 0 1.642194 2.078800 0.003607 13 1 0 -0.485411 -1.640164 -0.050548 14 1 0 1.641070 -0.468946 -0.032214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533820 0.000000 3 C 1.455256 2.552277 0.000000 4 C 2.537613 1.472324 2.825991 0.000000 5 C 2.505198 2.927366 1.391877 2.440263 0.000000 6 C 2.848866 2.466565 2.400394 1.346674 1.410689 7 H 2.062355 1.081251 3.186565 2.130398 3.638377 8 H 1.079829 2.071522 2.090652 3.181645 3.190941 9 H 2.062112 1.081245 3.197158 2.130506 3.649990 10 H 1.079788 2.071273 2.090941 3.192747 3.198741 11 H 3.527668 2.211433 3.897767 1.073531 3.388808 12 H 2.147785 3.509390 1.078673 3.904441 2.162584 13 H 3.937071 3.443877 3.372962 2.095563 2.139014 14 H 3.494259 4.001958 2.176753 3.386363 1.076413 6 7 8 9 10 6 C 0.000000 7 H 3.170781 0.000000 8 H 3.559284 2.705304 0.000000 9 H 3.177966 1.783881 2.024032 0.000000 10 H 3.571458 2.023855 1.789076 2.693751 0.000000 11 H 2.081366 2.620538 4.091594 2.613676 4.105257 12 H 3.396758 4.050450 2.509596 4.063191 2.502237 13 H 1.088415 4.080137 4.620232 4.087300 4.633806 14 H 2.148757 4.687849 4.112709 4.701128 4.120184 11 12 13 14 11 H 0.000000 12 H 4.976426 0.000000 13 H 2.371189 4.284896 0.000000 14 H 4.229142 2.547998 2.427758 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.137333 0.842519 -0.004574 2 6 0 -1.262618 -0.686148 0.004650 3 6 0 0.206528 1.400887 0.001295 4 6 0 0.014586 -1.418577 -0.001332 5 6 0 1.357841 0.618711 0.001189 6 6 0 1.202024 -0.783345 -0.001225 7 1 0 -1.836046 -0.873030 0.902069 8 1 0 -1.658317 1.132477 -0.904868 9 1 0 -1.849922 -0.882332 -0.881734 10 1 0 -1.671417 1.144039 0.884122 11 1 0 0.013653 -2.492098 -0.005922 12 1 0 0.254234 2.478497 0.005326 13 1 0 2.109859 -1.383748 -0.001542 14 1 0 2.351783 1.031923 0.002525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2315209 5.0337895 2.6519968 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.7124020546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819645 0.000211 -0.000177 -0.572872 Ang= 69.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.472035509956E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010075474 -0.000404529 0.000018372 2 6 0.004272781 0.000477488 -0.000106816 3 6 0.027995132 -0.064015068 -0.000724018 4 6 0.008359543 -0.012994210 -0.000214201 5 6 0.022057365 0.072428154 0.001009521 6 6 -0.030160948 -0.025816797 -0.000325006 7 1 -0.019415524 -0.001760225 0.010561944 8 1 0.007690499 0.017986952 -0.011430519 9 1 -0.019615155 -0.001317779 -0.010193544 10 1 0.007656056 0.017962229 0.011466031 11 1 -0.011008038 0.001322344 0.000094127 12 1 0.005769200 -0.000096598 -0.000051130 13 1 0.001622977 -0.004589431 -0.000183059 14 1 0.004851586 0.000817470 0.000078298 ------------------------------------------------------------------- Cartesian Forces: Max 0.072428154 RMS 0.018748370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046822975 RMS 0.011630197 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-02 DEPred=-6.20D-02 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 1.5581D+00 2.1369D+00 Trust test= 5.20D-01 RLast= 7.12D-01 DXMaxT set to 1.56D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03169 0.03549 0.05475 Eigenvalues --- 0.05676 0.07995 0.09446 0.09481 0.09944 Eigenvalues --- 0.12288 0.13416 0.14222 0.15632 0.15972 Eigenvalues --- 0.16003 0.16845 0.20431 0.22020 0.22156 Eigenvalues --- 0.26419 0.29102 0.35963 0.36744 0.37196 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.39556 Eigenvalues --- 0.45361 RFO step: Lambda=-2.06959515D-02 EMin= 2.29999998D-03 Quartic linear search produced a step of -0.22486. Iteration 1 RMS(Cart)= 0.04529397 RMS(Int)= 0.00108749 Iteration 2 RMS(Cart)= 0.00108984 RMS(Int)= 0.00056084 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00056084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89850 0.03854 0.14199 -0.16746 -0.02542 2.87308 R2 2.75004 0.03352 0.01915 0.11800 0.13719 2.88723 R3 2.04058 0.01912 -0.00503 0.04739 0.04236 2.08294 R4 2.04050 0.01910 -0.00502 0.04734 0.04232 2.08282 R5 2.78229 0.01563 0.00072 0.02853 0.02926 2.81155 R6 2.04327 0.01684 -0.00330 0.03978 0.03649 2.07976 R7 2.04326 0.01682 -0.00329 0.03975 0.03646 2.07972 R8 2.63027 -0.04682 -0.04124 -0.10172 -0.14297 2.48730 R9 2.03840 0.00484 -0.00615 0.02071 0.01456 2.05295 R10 2.54484 0.00485 -0.00729 0.04786 0.04054 2.58538 R11 2.02868 0.00832 -0.00705 0.02801 0.02095 2.04963 R12 2.66582 0.04068 0.01285 0.14371 0.15650 2.82232 R13 2.03413 0.00363 -0.00597 0.01685 0.01088 2.04500 R14 2.05681 0.00462 -0.01030 0.03082 0.02052 2.07733 A1 2.04632 -0.00563 -0.01208 0.00446 -0.00744 2.03889 A2 1.80619 0.00937 0.00889 0.03438 0.04321 1.84940 A3 1.80591 0.00934 0.00895 0.03430 0.04319 1.84909 A4 1.92396 -0.00335 -0.00092 -0.01910 -0.02038 1.90359 A5 1.92442 -0.00329 -0.00089 -0.01877 -0.02003 1.90438 A6 1.95257 -0.00561 -0.00338 -0.03230 -0.03703 1.91554 A7 2.00966 -0.00512 -0.02030 0.03126 0.01119 2.02085 A8 1.79319 0.01152 0.01052 0.04374 0.05437 1.84756 A9 1.79289 0.01150 0.01062 0.04363 0.05435 1.84724 A10 1.95783 -0.00559 0.00157 -0.03914 -0.03891 1.91892 A11 1.95800 -0.00551 0.00157 -0.03877 -0.03856 1.91944 A12 1.94011 -0.00439 -0.00314 -0.02841 -0.03464 1.90548 A13 2.15104 0.00367 -0.00043 0.00837 0.00790 2.15894 A14 2.00884 0.00137 0.00416 0.00047 0.00465 2.01349 A15 2.12330 -0.00504 -0.00373 -0.00884 -0.01255 2.11075 A16 2.12969 0.00119 -0.00600 0.01732 0.01123 2.14091 A17 2.09062 -0.00803 0.01377 -0.06475 -0.05094 2.03967 A18 2.06288 0.00684 -0.00777 0.04744 0.03971 2.10260 A19 2.05687 0.01188 0.01156 0.01452 0.02595 2.08282 A20 2.15085 -0.00932 -0.00939 -0.01311 -0.02244 2.12841 A21 2.07547 -0.00256 -0.00217 -0.00141 -0.00351 2.07196 A22 2.17270 -0.00600 0.02725 -0.07593 -0.04884 2.12386 A23 2.06605 0.00458 -0.02321 0.07308 0.04995 2.11600 A24 2.04443 0.00142 -0.00404 0.00286 -0.00111 2.04333 D1 -0.01494 0.00003 0.00010 -0.00075 -0.00065 -0.01559 D2 2.11874 -0.00175 -0.00245 -0.00115 -0.00367 2.11508 D3 -2.14862 0.00173 0.00258 -0.00071 0.00193 -2.14669 D4 2.10689 -0.00056 -0.00187 0.00345 0.00144 2.10833 D5 -2.04261 -0.00234 -0.00442 0.00305 -0.00158 -2.04419 D6 -0.02679 0.00114 0.00062 0.00348 0.00403 -0.02277 D7 -2.13714 0.00057 0.00199 -0.00530 -0.00317 -2.14031 D8 -0.00345 -0.00121 -0.00056 -0.00570 -0.00619 -0.00965 D9 2.01236 0.00226 0.00448 -0.00526 -0.00059 2.01177 D10 0.01158 0.00001 -0.00004 -0.00001 -0.00006 0.01152 D11 -3.13051 -0.00003 -0.00001 -0.00117 -0.00118 -3.13169 D12 -2.04783 -0.00586 -0.00275 -0.03361 -0.03596 -2.08380 D13 1.09326 -0.00589 -0.00272 -0.03477 -0.03708 1.05618 D14 2.07097 0.00589 0.00276 0.03374 0.03609 2.10706 D15 -1.07112 0.00585 0.00279 0.03259 0.03497 -1.03615 D16 0.01119 0.00000 -0.00008 0.00059 0.00049 0.01167 D17 -3.13044 -0.00004 -0.00006 -0.00091 -0.00095 -3.13139 D18 -2.03136 -0.00738 -0.00087 -0.04957 -0.04923 -2.08059 D19 1.11020 -0.00741 -0.00084 -0.05107 -0.05067 1.05953 D20 2.05345 0.00740 0.00083 0.05088 0.05046 2.10392 D21 -1.08818 0.00737 0.00086 0.04938 0.04902 -1.03915 D22 -0.00298 0.00000 -0.00015 0.00134 0.00120 -0.00178 D23 3.13825 -0.00002 -0.00012 0.00066 0.00055 3.13881 D24 3.13914 0.00004 -0.00019 0.00257 0.00237 3.14151 D25 -0.00281 0.00002 -0.00017 0.00189 0.00172 -0.00108 D26 -0.00282 0.00000 -0.00018 0.00094 0.00074 -0.00209 D27 3.13713 0.00002 -0.00024 0.00299 0.00276 3.13988 D28 3.13880 0.00003 -0.00021 0.00243 0.00223 3.14103 D29 -0.00443 0.00005 -0.00026 0.00447 0.00425 -0.00018 D30 -0.00190 -0.00006 0.00001 -0.00146 -0.00145 -0.00335 D31 3.14132 -0.00009 0.00008 -0.00354 -0.00344 3.13788 D32 3.14004 -0.00004 -0.00002 -0.00081 -0.00083 3.13922 D33 0.00008 -0.00006 0.00006 -0.00289 -0.00281 -0.00274 Item Value Threshold Converged? Maximum Force 0.046823 0.000450 NO RMS Force 0.011630 0.000300 NO Maximum Displacement 0.121107 0.001800 NO RMS Displacement 0.045142 0.001200 NO Predicted change in Energy=-1.520740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513598 2.302897 -0.002702 2 6 0 -1.830671 1.543394 -0.002511 3 6 0 0.764705 1.466082 -0.007507 4 6 0 -1.722237 0.059763 -0.027953 5 6 0 0.775930 0.150012 -0.024003 6 6 0 -0.519747 -0.592697 -0.036812 7 1 0 -2.363362 1.865390 0.905117 8 1 0 -0.530774 2.939263 -0.902531 9 1 0 -2.380544 1.895426 -0.888456 10 1 0 -0.528124 2.934437 0.900485 11 1 0 -2.651505 -0.499483 -0.038073 12 1 0 1.691724 2.032436 0.002171 13 1 0 -0.466972 -1.690570 -0.054087 14 1 0 1.699024 -0.414752 -0.029536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520370 0.000000 3 C 1.527854 2.596531 0.000000 4 C 2.548156 1.487806 2.857102 0.000000 5 C 2.509631 2.955731 1.316222 2.499800 0.000000 6 C 2.895801 2.506508 2.426777 1.368124 1.493506 7 H 2.106460 1.100559 3.282854 2.131186 3.696071 8 H 1.102247 2.109080 2.156291 3.236664 3.203000 9 H 2.106200 1.100539 3.294388 2.131547 3.709053 10 H 1.102181 2.108799 2.156831 3.248332 3.210648 11 H 3.524944 2.201903 3.941430 1.084618 3.488460 12 H 2.221850 3.556185 1.086377 3.943029 2.093533 13 H 3.994069 3.510107 3.388753 2.154074 2.221138 14 H 3.504573 4.036560 2.100232 3.454012 1.082170 6 7 8 9 10 6 C 0.000000 7 H 3.213773 0.000000 8 H 3.636527 2.789116 0.000000 9 H 3.221586 1.793907 2.124015 0.000000 10 H 3.649558 2.123907 1.803024 2.776925 0.000000 11 H 2.133795 2.562276 4.131557 2.555809 4.145051 12 H 3.432703 4.157756 2.565213 4.170774 2.558964 13 H 1.099276 4.142610 4.707364 4.149372 4.722884 14 H 2.225908 4.751379 4.121109 4.766292 4.128219 11 12 13 14 11 H 0.000000 12 H 5.027512 0.000000 13 H 2.488198 4.303940 0.000000 14 H 4.351363 2.447404 2.513932 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816874 1.167696 -0.004851 2 6 0 -1.434153 -0.221691 0.004855 3 6 0 0.709055 1.244127 0.001412 4 6 0 -0.472721 -1.357109 -0.001425 5 6 0 1.493188 0.186973 0.001895 6 6 0 0.883413 -1.176377 -0.001610 7 1 0 -2.061337 -0.265807 0.908140 8 1 0 -1.198473 1.662600 -0.912816 9 1 0 -2.078976 -0.270123 -0.885675 10 1 0 -1.207496 1.678829 0.890112 11 1 0 -0.894403 -2.356395 -0.004530 12 1 0 1.124738 2.247828 0.003983 13 1 0 1.572654 -2.032732 -0.004711 14 1 0 2.571845 0.274084 0.003846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1317916 4.8760891 2.5836992 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6078609943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985721 0.000012 -0.000023 0.168389 Ang= 19.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.378648650213E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0019 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 0.024683928 -0.005702733 -0.000057042 2 6 -0.002697924 -0.006632648 -0.000069943 3 6 -0.011941447 0.039579422 0.000400328 4 6 0.033407903 -0.021731325 -0.000236643 5 6 -0.025923692 -0.036802517 -0.000555470 6 6 -0.009923796 0.014063983 0.000179274 7 1 -0.009745274 -0.001815343 0.002732467 8 1 0.006899940 0.006047326 -0.000760101 9 1 -0.009798721 -0.001660404 -0.002548181 10 1 0.006862992 0.006083701 0.000735140 11 1 -0.001375526 0.000933421 0.000017052 12 1 -0.000521908 0.004498002 0.000053315 13 1 0.000658800 0.008125537 0.000114398 14 1 -0.000585275 -0.004986422 -0.000004593 ------------------------------------------------------------------- Cartesian Forces: Max 0.039579422 RMS 0.012732801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033454181 RMS 0.008243879 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.34D-03 DEPred=-1.52D-02 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.6204D+00 1.0237D+00 Trust test= 6.14D-01 RLast= 3.41D-01 DXMaxT set to 1.56D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03098 0.03387 0.05431 Eigenvalues --- 0.05611 0.07897 0.09599 0.09696 0.10074 Eigenvalues --- 0.12389 0.13135 0.14234 0.15668 0.15975 Eigenvalues --- 0.16003 0.16822 0.20651 0.22015 0.22100 Eigenvalues --- 0.26609 0.33385 0.35759 0.37180 0.37208 Eigenvalues --- 0.37230 0.37230 0.37243 0.37685 0.42385 Eigenvalues --- 0.54034 RFO step: Lambda=-1.80691325D-02 EMin= 2.30000753D-03 Quartic linear search produced a step of -0.24403. Iteration 1 RMS(Cart)= 0.06340733 RMS(Int)= 0.00479420 Iteration 2 RMS(Cart)= 0.00652401 RMS(Int)= 0.00071190 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00071187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87308 0.02640 0.00620 0.23327 0.23942 3.11250 R2 2.88723 -0.02067 -0.03348 -0.03387 -0.06691 2.82032 R3 2.08294 0.00400 -0.01034 0.03813 0.02780 2.11074 R4 2.08282 0.00400 -0.01033 0.03808 0.02776 2.11058 R5 2.81155 0.00700 -0.00714 0.02406 0.01644 2.82799 R6 2.07976 0.00644 -0.00890 0.03734 0.02843 2.10819 R7 2.07972 0.00642 -0.00890 0.03728 0.02838 2.10810 R8 2.48730 0.03345 0.03489 0.06196 0.09730 2.58460 R9 2.05295 0.00190 -0.00355 0.01176 0.00821 2.06116 R10 2.58538 -0.03340 -0.00989 -0.08639 -0.09669 2.48869 R11 2.04963 0.00070 -0.00511 0.01493 0.00981 2.05945 R12 2.82232 -0.02251 -0.03819 0.02440 -0.01375 2.80857 R13 2.04500 0.00210 -0.00265 0.00750 0.00484 2.04985 R14 2.07733 -0.00809 -0.00501 0.00164 -0.00337 2.07397 A1 2.03889 -0.00955 0.00181 -0.04870 -0.04577 1.99312 A2 1.84940 0.00854 -0.01054 0.07689 0.06517 1.91457 A3 1.84909 0.00855 -0.01054 0.07696 0.06524 1.91434 A4 1.90359 -0.00149 0.00497 -0.03122 -0.02545 1.87813 A5 1.90438 -0.00146 0.00489 -0.03069 -0.02501 1.87937 A6 1.91554 -0.00429 0.00904 -0.04082 -0.03480 1.88074 A7 2.02085 -0.00088 -0.00273 -0.00681 -0.00993 2.01092 A8 1.84756 0.00577 -0.01327 0.07233 0.05882 1.90638 A9 1.84724 0.00571 -0.01326 0.07234 0.05885 1.90609 A10 1.91892 -0.00353 0.00950 -0.04649 -0.03675 1.88217 A11 1.91944 -0.00347 0.00941 -0.04596 -0.03632 1.88312 A12 1.90548 -0.00325 0.00845 -0.04115 -0.03535 1.87012 A13 2.15894 -0.00370 -0.00193 -0.00769 -0.00890 2.15004 A14 2.01349 -0.00237 -0.00114 -0.00287 -0.00437 2.00913 A15 2.11075 0.00607 0.00306 0.01056 0.01327 2.12402 A16 2.14091 0.00626 -0.00274 0.02767 0.02381 2.16472 A17 2.03967 -0.00468 0.01243 -0.05406 -0.04106 1.99861 A18 2.10260 -0.00158 -0.00969 0.02638 0.01725 2.11985 A19 2.08282 0.00589 -0.00633 0.04452 0.03851 2.12133 A20 2.12841 0.00172 0.00548 -0.01236 -0.00704 2.12136 A21 2.07196 -0.00761 0.00086 -0.03216 -0.03146 2.04049 A22 2.12386 0.00198 0.01192 -0.00900 0.00228 2.12614 A23 2.11600 0.00010 -0.01219 0.03475 0.02287 2.13887 A24 2.04333 -0.00208 0.00027 -0.02574 -0.02516 2.01817 D1 -0.01559 0.00002 0.00016 -0.00004 0.00012 -0.01547 D2 2.11508 -0.00075 0.00090 -0.00981 -0.00951 2.10556 D3 -2.14669 0.00076 -0.00047 0.00903 0.00915 -2.13754 D4 2.10833 -0.00152 -0.00035 -0.01276 -0.01417 2.09416 D5 -2.04419 -0.00229 0.00038 -0.02252 -0.02380 -2.06799 D6 -0.02277 -0.00078 -0.00098 -0.00369 -0.00514 -0.02791 D7 -2.14031 0.00151 0.00077 0.01194 0.01378 -2.12653 D8 -0.00965 0.00073 0.00151 0.00218 0.00415 -0.00549 D9 2.01177 0.00225 0.00014 0.02101 0.02281 2.03459 D10 0.01152 -0.00002 0.00001 -0.00052 -0.00049 0.01102 D11 -3.13169 -0.00002 0.00029 -0.00023 0.00007 -3.13162 D12 -2.08380 -0.00349 0.00878 -0.04361 -0.03493 -2.11872 D13 1.05618 -0.00349 0.00905 -0.04332 -0.03436 1.02182 D14 2.10706 0.00348 -0.00881 0.04303 0.03432 2.14137 D15 -1.03615 0.00348 -0.00853 0.04333 0.03488 -1.00127 D16 0.01167 0.00003 -0.00012 0.00015 0.00003 0.01170 D17 -3.13139 0.00001 0.00023 -0.00022 0.00000 -3.13139 D18 -2.08059 -0.00421 0.01201 -0.05432 -0.04179 -2.12238 D19 1.05953 -0.00422 0.01237 -0.05469 -0.04182 1.01771 D20 2.10392 0.00424 -0.01231 0.05506 0.04222 2.14614 D21 -1.03915 0.00423 -0.01196 0.05469 0.04220 -0.99696 D22 -0.00178 -0.00003 -0.00029 0.00069 0.00041 -0.00138 D23 3.13881 -0.00001 -0.00013 0.00104 0.00090 3.13971 D24 3.14151 -0.00003 -0.00058 0.00040 -0.00018 3.14134 D25 -0.00108 -0.00001 -0.00042 0.00074 0.00032 -0.00076 D26 -0.00209 0.00001 -0.00018 0.00039 0.00021 -0.00187 D27 3.13988 -0.00003 -0.00067 0.00049 -0.00019 3.13970 D28 3.14103 0.00003 -0.00054 0.00084 0.00028 3.14132 D29 -0.00018 -0.00001 -0.00104 0.00094 -0.00011 -0.00030 D30 -0.00335 -0.00006 0.00035 -0.00128 -0.00092 -0.00427 D31 3.13788 -0.00002 0.00084 -0.00136 -0.00054 3.13734 D32 3.13922 -0.00008 0.00020 -0.00162 -0.00141 3.13781 D33 -0.00274 -0.00005 0.00069 -0.00170 -0.00103 -0.00376 Item Value Threshold Converged? Maximum Force 0.033454 0.000450 NO RMS Force 0.008244 0.000300 NO Maximum Displacement 0.222725 0.001800 NO RMS Displacement 0.069094 0.001200 NO Predicted change in Energy=-1.139550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454633 2.363364 -0.002525 2 6 0 -1.864692 1.512153 -0.002478 3 6 0 0.772597 1.514081 -0.007420 4 6 0 -1.710967 0.023787 -0.028258 5 6 0 0.736890 0.146938 -0.024144 6 6 0 -0.549606 -0.597132 -0.037074 7 1 0 -2.454959 1.779108 0.905759 8 1 0 -0.412913 3.022640 -0.903194 9 1 0 -2.472905 1.809349 -0.889170 10 1 0 -0.410429 3.018094 0.901229 11 1 0 -2.650867 -0.527739 -0.038084 12 1 0 1.715261 2.062679 0.002333 13 1 0 -0.465124 -1.691235 -0.054320 14 1 0 1.646194 -0.444488 -0.029054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647067 0.000000 3 C 1.492447 2.637295 0.000000 4 C 2.655684 1.496505 2.896464 0.000000 5 C 2.516494 2.938114 1.367712 2.450957 0.000000 6 C 2.962220 2.485907 2.491249 1.316958 1.486230 7 H 2.273245 1.115605 3.364707 2.122984 3.703593 8 H 1.116956 2.280466 2.117450 3.382836 3.219385 9 H 2.272992 1.115558 3.376085 2.123665 3.716809 10 H 1.116870 2.280226 2.118313 3.394293 3.227413 11 H 3.630866 2.186435 3.986236 1.089812 3.454313 12 H 2.190634 3.622040 1.090720 3.987112 2.151274 13 H 4.054943 3.496166 3.436307 2.119931 2.196503 14 H 3.506880 4.019387 2.144676 3.389663 1.084731 6 7 8 9 10 6 C 0.000000 7 H 3.188388 0.000000 8 H 3.724460 2.998106 0.000000 9 H 3.196295 1.795273 2.390782 0.000000 10 H 3.737599 2.390651 1.804430 2.986704 0.000000 11 H 2.102406 2.500153 4.285096 2.493592 4.298233 12 H 3.493676 4.276369 2.504123 4.289486 2.497877 13 H 1.097495 4.113937 4.789983 4.120953 4.805606 14 H 2.201114 4.757910 4.126139 4.773527 4.133352 11 12 13 14 11 H 0.000000 12 H 5.076906 0.000000 13 H 2.476178 4.341562 0.000000 14 H 4.297877 2.508315 2.452077 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.276120 -0.757698 -0.004979 2 6 0 0.219759 -1.446953 0.005048 3 6 0 -1.262077 0.734669 0.001593 4 6 0 1.365441 -0.484199 -0.001779 5 6 0 -0.110478 1.472542 0.002176 6 6 0 1.227512 0.825516 -0.002060 7 1 0 0.320918 -2.092185 0.909491 8 1 0 -1.835967 -1.086349 -0.913906 9 1 0 0.324213 -2.110391 -0.885687 10 1 0 -1.851946 -1.095433 0.890430 11 1 0 2.349518 -0.952462 -0.005153 12 1 0 -2.245282 1.206864 0.004933 13 1 0 2.085699 1.509622 -0.005390 14 1 0 -0.131377 2.557067 0.005283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9935502 4.8004988 2.5275166 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7047929651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718723 -0.000151 -0.000076 -0.695296 Ang= -88.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.400423747255E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0020 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 -0.032686435 -0.020375357 0.000018174 2 6 0.030545094 0.023388097 -0.000005050 3 6 -0.003877899 -0.035654473 -0.000398101 4 6 -0.022057653 0.016033626 0.000237341 5 6 -0.011588800 0.025205736 0.000253643 6 6 0.043559775 -0.008713165 -0.000121895 7 1 0.005659806 0.002624088 -0.004778455 8 1 -0.005776589 -0.003697982 0.005713169 9 1 0.005767292 0.002480392 0.004781543 10 1 -0.005802049 -0.003681400 -0.005737702 11 1 -0.001848299 0.000299106 0.000006277 12 1 -0.001425496 -0.002037882 -0.000042734 13 1 0.000332824 0.004175473 0.000043881 14 1 -0.000801573 -0.000046261 0.000029909 ------------------------------------------------------------------- Cartesian Forces: Max 0.043559775 RMS 0.013843079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052846748 RMS 0.009071401 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.18D-03 DEPred=-1.14D-02 R=-1.91D-01 Trust test=-1.91D-01 RLast= 3.58D-01 DXMaxT set to 7.79D-01 ITU= -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56403. Iteration 1 RMS(Cart)= 0.03891257 RMS(Int)= 0.00044787 Iteration 2 RMS(Cart)= 0.00048335 RMS(Int)= 0.00019333 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11250 -0.05285 -0.13504 0.00000 -0.13503 2.97748 R2 2.82032 0.00297 0.03774 0.00000 0.03765 2.85796 R3 2.11074 -0.00701 -0.01568 0.00000 -0.01568 2.09506 R4 2.11058 -0.00703 -0.01566 0.00000 -0.01566 2.09492 R5 2.82799 -0.00249 -0.00927 0.00000 -0.00917 2.81882 R6 2.10819 -0.00626 -0.01604 0.00000 -0.01604 2.09215 R7 2.10810 -0.00628 -0.01601 0.00000 -0.01601 2.09209 R8 2.58460 -0.03452 -0.05488 0.00000 -0.05498 2.52962 R9 2.06116 -0.00226 -0.00463 0.00000 -0.00463 2.05653 R10 2.48869 0.02843 0.05454 0.00000 0.05462 2.54331 R11 2.05945 0.00144 -0.00554 0.00000 -0.00554 2.05391 R12 2.80857 -0.02105 0.00776 0.00000 0.00774 2.81631 R13 2.04985 -0.00065 -0.00273 0.00000 -0.00273 2.04712 R14 2.07397 -0.00414 0.00190 0.00000 0.00190 2.07586 A1 1.99312 0.00674 0.02582 0.00000 0.02558 2.01870 A2 1.91457 -0.00560 -0.03676 0.00000 -0.03649 1.87808 A3 1.91434 -0.00568 -0.03680 0.00000 -0.03653 1.87780 A4 1.87813 0.00155 0.01436 0.00000 0.01417 1.89231 A5 1.87937 0.00156 0.01411 0.00000 0.01393 1.89330 A6 1.88074 0.00147 0.01963 0.00000 0.02045 1.90119 A7 2.01092 -0.00203 0.00560 0.00000 0.00567 2.01659 A8 1.90638 -0.00290 -0.03318 0.00000 -0.03312 1.87326 A9 1.90609 -0.00291 -0.03320 0.00000 -0.03314 1.87295 A10 1.88217 0.00377 0.02073 0.00000 0.02074 1.90291 A11 1.88312 0.00380 0.02048 0.00000 0.02050 1.90362 A12 1.87012 0.00058 0.01994 0.00000 0.02078 1.89091 A13 2.15004 0.00669 0.00502 0.00000 0.00487 2.15491 A14 2.00913 -0.00227 0.00246 0.00000 0.00254 2.01166 A15 2.12402 -0.00442 -0.00748 0.00000 -0.00741 2.11661 A16 2.16472 -0.00416 -0.01343 0.00000 -0.01318 2.15154 A17 1.99861 0.00085 0.02316 0.00000 0.02303 2.02165 A18 2.11985 0.00331 -0.00973 0.00000 -0.00986 2.10999 A19 2.12133 -0.00210 -0.02172 0.00000 -0.02179 2.09953 A20 2.12136 0.00154 0.00397 0.00000 0.00401 2.12537 A21 2.04049 0.00056 0.01775 0.00000 0.01778 2.05828 A22 2.12614 -0.00514 -0.00129 0.00000 -0.00116 2.12499 A23 2.13887 0.00325 -0.01290 0.00000 -0.01297 2.12590 A24 2.01817 0.00189 0.01419 0.00000 0.01412 2.03229 D1 -0.01547 0.00000 -0.00007 0.00000 -0.00007 -0.01554 D2 2.10556 0.00129 0.00536 0.00000 0.00553 2.11110 D3 -2.13754 -0.00132 -0.00516 0.00000 -0.00532 -2.14287 D4 2.09416 0.00249 0.00799 0.00000 0.00828 2.10244 D5 -2.06799 0.00378 0.01342 0.00000 0.01387 -2.05411 D6 -0.02791 0.00117 0.00290 0.00000 0.00302 -0.02489 D7 -2.12653 -0.00245 -0.00777 0.00000 -0.00806 -2.13459 D8 -0.00549 -0.00117 -0.00234 0.00000 -0.00246 -0.00795 D9 2.03459 -0.00377 -0.01287 0.00000 -0.01331 2.02127 D10 0.01102 0.00007 0.00028 0.00000 0.00028 0.01130 D11 -3.13162 0.00006 -0.00004 0.00000 -0.00004 -3.13166 D12 -2.11872 0.00167 0.01970 0.00000 0.01970 -2.09902 D13 1.02182 0.00167 0.01938 0.00000 0.01939 1.04121 D14 2.14137 -0.00162 -0.01936 0.00000 -0.01936 2.12201 D15 -1.00127 -0.00163 -0.01967 0.00000 -0.01968 -1.02095 D16 0.01170 -0.00001 -0.00001 0.00000 -0.00001 0.01169 D17 -3.13139 0.00001 0.00000 0.00000 0.00000 -3.13139 D18 -2.12238 0.00226 0.02357 0.00000 0.02339 -2.09899 D19 1.01771 0.00228 0.02359 0.00000 0.02340 1.04112 D20 2.14614 -0.00227 -0.02381 0.00000 -0.02363 2.12251 D21 -0.99696 -0.00226 -0.02380 0.00000 -0.02361 -1.02057 D22 -0.00138 0.00006 -0.00023 0.00000 -0.00023 -0.00161 D23 3.13971 0.00005 -0.00051 0.00000 -0.00051 3.13920 D24 3.14134 0.00007 0.00010 0.00000 0.00010 3.14144 D25 -0.00076 0.00005 -0.00018 0.00000 -0.00018 -0.00094 D26 -0.00187 0.00002 -0.00012 0.00000 -0.00012 -0.00199 D27 3.13970 0.00004 0.00011 0.00000 0.00011 3.13980 D28 3.14132 0.00001 -0.00016 0.00000 -0.00016 3.14116 D29 -0.00030 0.00002 0.00006 0.00000 0.00007 -0.00023 D30 -0.00427 0.00002 0.00052 0.00000 0.00052 -0.00375 D31 3.13734 0.00001 0.00030 0.00000 0.00031 3.13765 D32 3.13781 0.00003 0.00079 0.00000 0.00079 3.13860 D33 -0.00376 0.00002 0.00058 0.00000 0.00058 -0.00318 Item Value Threshold Converged? Maximum Force 0.052847 0.000450 NO RMS Force 0.009071 0.000300 NO Maximum Displacement 0.125872 0.001800 NO RMS Displacement 0.038955 0.001200 NO Predicted change in Energy=-3.653847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487873 2.329255 -0.002625 2 6 0 -1.845629 1.529844 -0.002495 3 6 0 0.768164 1.486874 -0.007469 4 6 0 -1.717141 0.043954 -0.028086 5 6 0 0.759269 0.148390 -0.024068 6 6 0 -0.532507 -0.594727 -0.036930 7 1 0 -2.403954 1.828289 0.905753 8 1 0 -0.479521 2.975861 -0.903156 9 1 0 -2.421478 1.858425 -0.889103 10 1 0 -0.476943 2.971157 0.901146 11 1 0 -2.650988 -0.512052 -0.038080 12 1 0 1.702044 2.045539 0.002241 13 1 0 -0.465977 -1.691074 -0.054195 14 1 0 1.676384 -0.428137 -0.029334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575613 0.000000 3 C 1.512368 2.614151 0.000000 4 C 2.595062 1.491654 2.873880 0.000000 5 C 2.512368 2.948622 1.338616 2.478614 0.000000 6 C 2.924523 2.497854 2.454725 1.345863 1.490327 7 H 2.178872 1.107119 3.318565 2.127820 3.700353 8 H 1.108659 2.183667 2.139172 3.300535 3.209671 9 H 2.178612 1.107087 3.330037 2.128320 3.713442 10 H 1.108584 2.183403 2.139853 3.312111 3.217492 11 H 3.571183 2.195270 3.960713 1.086882 3.473649 12 H 2.208224 3.584961 1.088270 3.962081 2.118653 13 H 4.020719 3.504344 3.409493 2.139256 2.210376 14 H 3.505414 4.029762 2.119577 3.426205 1.083287 6 7 8 9 10 6 C 0.000000 7 H 3.203431 0.000000 8 H 3.674541 2.879673 0.000000 9 H 3.211286 1.795195 2.240548 0.000000 10 H 3.687628 2.240433 1.804309 2.867818 0.000000 11 H 2.120094 2.535555 4.198709 2.529046 4.212049 12 H 3.459156 4.209840 2.538596 4.222906 2.532347 13 H 1.098500 4.130759 4.743543 4.137632 4.759117 14 H 2.215177 4.755523 4.122947 4.770748 4.130110 11 12 13 14 11 H 0.000000 12 H 5.048939 0.000000 13 H 2.482867 4.320391 0.000000 14 H 4.328194 2.474011 2.487033 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842738 1.180647 -0.004913 2 6 0 -1.429139 -0.281747 0.004944 3 6 0 0.666265 1.281281 0.001491 4 6 0 -0.419384 -1.379647 -0.001579 5 6 0 1.477131 0.216205 0.002021 6 6 0 0.908673 -1.161443 -0.001809 7 1 0 -2.060827 -0.377667 0.909091 8 1 0 -1.223878 1.688652 -0.913642 9 1 0 -2.078547 -0.382298 -0.886010 10 1 0 -1.233603 1.704375 0.890572 11 1 0 -0.818845 -2.390456 -0.004803 12 1 0 1.064128 2.294212 0.004396 13 1 0 1.631315 -1.988776 -0.005015 14 1 0 2.555414 0.320182 0.004475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9954504 4.9147235 2.5593155 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1962754569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.000071 0.000020 -0.013983 Ang= -1.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728376 0.000084 0.000043 0.685178 Ang= 86.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.335317110605E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0017 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 -0.005108900 -0.014668546 -0.000019471 2 6 0.016419674 0.009491613 -0.000040564 3 6 -0.008253578 0.004895207 0.000020869 4 6 0.011417804 -0.005982846 -0.000044001 5 6 -0.020251145 -0.007562936 -0.000171578 6 6 0.011481212 0.005208278 0.000068427 7 1 -0.002565950 -0.000011315 -0.000938633 8 1 0.001105590 0.001354553 0.002470310 9 1 -0.002543141 -0.000000850 0.001032038 10 1 0.001072742 0.001383606 -0.002495531 11 1 -0.001550620 0.000680498 0.000012654 12 1 -0.000946459 0.001568641 0.000009913 13 1 0.000482439 0.006445035 0.000084369 14 1 -0.000759669 -0.002800938 0.000011198 ------------------------------------------------------------------- Cartesian Forces: Max 0.020251145 RMS 0.006124451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022245805 RMS 0.003803963 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03124 0.03378 0.05360 Eigenvalues --- 0.05399 0.07412 0.09611 0.09657 0.12028 Eigenvalues --- 0.12327 0.13834 0.14869 0.15960 0.15997 Eigenvalues --- 0.16626 0.20560 0.21968 0.22058 0.25144 Eigenvalues --- 0.31620 0.34986 0.36980 0.37174 0.37215 Eigenvalues --- 0.37230 0.37230 0.37351 0.40329 0.42686 Eigenvalues --- 0.57714 RFO step: Lambda=-4.05275185D-03 EMin= 2.30000592D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.02124024 RMS(Int)= 0.00037113 Iteration 2 RMS(Cart)= 0.00033877 RMS(Int)= 0.00016704 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97748 -0.01437 -0.00006 -0.05554 -0.05565 2.92183 R2 2.85796 -0.01068 0.00002 -0.02002 -0.01995 2.83801 R3 2.09506 -0.00121 -0.00001 0.00756 0.00756 2.10262 R4 2.09492 -0.00122 -0.00001 0.00752 0.00751 2.10243 R5 2.81882 0.00252 0.00000 0.02492 0.02483 2.84365 R6 2.09215 0.00052 -0.00001 0.01071 0.01070 2.10285 R7 2.09209 0.00050 -0.00001 0.01064 0.01063 2.10272 R8 2.52962 0.00159 -0.00003 -0.01278 -0.01272 2.51690 R9 2.05653 -0.00001 0.00000 0.00290 0.00289 2.05943 R10 2.54331 -0.00898 0.00003 -0.01116 -0.01118 2.53213 R11 2.05391 0.00098 0.00000 0.00694 0.00693 2.06084 R12 2.81631 -0.02225 0.00000 -0.08283 -0.08279 2.73352 R13 2.04712 0.00085 0.00000 0.00393 0.00393 2.05105 R14 2.07586 -0.00640 0.00000 -0.01334 -0.01334 2.06252 A1 2.01870 -0.00175 0.00001 -0.00765 -0.00759 2.01111 A2 1.87808 0.00173 -0.00002 0.03296 0.03290 1.91097 A3 1.87780 0.00170 -0.00002 0.03284 0.03275 1.91055 A4 1.89231 0.00006 0.00001 -0.00944 -0.00952 1.88279 A5 1.89330 0.00009 0.00001 -0.00917 -0.00924 1.88406 A6 1.90119 -0.00191 0.00001 -0.04248 -0.04306 1.85813 A7 2.01659 -0.00099 0.00000 -0.00475 -0.00482 2.01177 A8 1.87326 0.00160 -0.00002 0.03651 0.03644 1.90970 A9 1.87295 0.00157 -0.00002 0.03651 0.03644 1.90939 A10 1.90291 -0.00029 0.00001 -0.01615 -0.01625 1.88666 A11 1.90362 -0.00025 0.00001 -0.01564 -0.01573 1.88789 A12 1.89091 -0.00170 0.00001 -0.03831 -0.03927 1.85164 A13 2.15491 0.00083 0.00000 0.00463 0.00474 2.15965 A14 2.01166 -0.00230 0.00000 -0.00953 -0.00958 2.00208 A15 2.11661 0.00147 0.00000 0.00490 0.00485 2.12146 A16 2.15154 0.00140 -0.00001 0.00338 0.00322 2.15476 A17 2.02165 -0.00211 0.00001 -0.01904 -0.01895 2.00270 A18 2.10999 0.00072 0.00000 0.01566 0.01573 2.12573 A19 2.09953 0.00212 -0.00001 0.01706 0.01715 2.11669 A20 2.12537 0.00178 0.00000 0.00451 0.00446 2.12983 A21 2.05828 -0.00390 0.00001 -0.02157 -0.02161 2.03666 A22 2.12499 -0.00161 0.00000 -0.01268 -0.01272 2.11227 A23 2.12590 0.00171 -0.00001 0.01588 0.01589 2.14180 A24 2.03229 -0.00010 0.00001 -0.00320 -0.00317 2.02912 D1 -0.01554 0.00001 0.00000 -0.00124 -0.00122 -0.01676 D2 2.11110 0.00019 0.00000 0.00236 0.00223 2.11332 D3 -2.14287 -0.00020 0.00000 -0.00551 -0.00537 -2.14824 D4 2.10244 0.00023 0.00000 0.00639 0.00632 2.10876 D5 -2.05411 0.00041 0.00001 0.00998 0.00977 -2.04434 D6 -0.02489 0.00002 0.00000 0.00212 0.00217 -0.02272 D7 -2.13459 -0.00022 0.00000 -0.00913 -0.00904 -2.14363 D8 -0.00795 -0.00004 0.00000 -0.00554 -0.00559 -0.01354 D9 2.02127 -0.00043 -0.00001 -0.01340 -0.01319 2.00809 D10 0.01130 0.00002 0.00000 0.00068 0.00070 0.01200 D11 -3.13166 0.00002 0.00000 0.00044 0.00047 -3.13120 D12 -2.09902 -0.00109 0.00001 -0.02980 -0.02963 -2.12865 D13 1.04121 -0.00109 0.00001 -0.03004 -0.02986 1.01134 D14 2.12201 0.00111 -0.00001 0.03121 0.03106 2.15307 D15 -1.02095 0.00111 -0.00001 0.03098 0.03083 -0.99012 D16 0.01169 0.00001 0.00000 0.00004 0.00004 0.01173 D17 -3.13139 0.00001 0.00000 -0.00015 -0.00015 -3.13154 D18 -2.09899 -0.00117 0.00001 -0.03199 -0.03170 -2.13069 D19 1.04112 -0.00117 0.00001 -0.03218 -0.03189 1.00923 D20 2.12251 0.00119 -0.00001 0.03247 0.03219 2.15470 D21 -1.02057 0.00119 -0.00001 0.03229 0.03200 -0.98857 D22 -0.00161 0.00001 0.00000 0.00149 0.00151 -0.00010 D23 3.13920 0.00002 0.00000 0.00284 0.00285 -3.14113 D24 3.14144 0.00002 0.00000 0.00175 0.00177 -3.13998 D25 -0.00094 0.00002 0.00000 0.00309 0.00311 0.00217 D26 -0.00199 0.00002 0.00000 0.00216 0.00215 0.00016 D27 3.13980 0.00000 0.00000 0.00169 0.00170 3.14150 D28 3.14116 0.00002 0.00000 0.00238 0.00238 -3.13964 D29 -0.00023 0.00001 0.00000 0.00192 0.00192 0.00169 D30 -0.00375 -0.00002 0.00000 -0.00293 -0.00293 -0.00668 D31 3.13765 -0.00001 0.00000 -0.00249 -0.00250 3.13516 D32 3.13860 -0.00003 0.00000 -0.00424 -0.00421 3.13439 D33 -0.00318 -0.00001 0.00000 -0.00380 -0.00378 -0.00697 Item Value Threshold Converged? Maximum Force 0.022246 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.066904 0.001800 NO RMS Displacement 0.021290 0.001200 NO Predicted change in Energy=-2.080048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495468 2.323563 -0.003171 2 6 0 -1.828849 1.540798 -0.001997 3 6 0 0.744331 1.476028 -0.007575 4 6 0 -1.693944 0.042293 -0.028246 5 6 0 0.729977 0.144319 -0.023636 6 6 0 -0.514320 -0.593196 -0.038169 7 1 0 -2.420302 1.818897 0.898630 8 1 0 -0.456889 2.989816 -0.893466 9 1 0 -2.439493 1.849604 -0.879426 10 1 0 -0.454154 2.986888 0.889062 11 1 0 -2.639439 -0.501087 -0.037180 12 1 0 1.679126 2.036151 0.001918 13 1 0 -0.430572 -1.681251 -0.057157 14 1 0 1.643844 -0.441224 -0.025989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546165 0.000000 3 C 1.501811 2.574001 0.000000 4 C 2.577046 1.504794 2.828641 0.000000 5 C 2.500248 2.915169 1.331884 2.426071 0.000000 6 C 2.917030 2.506636 2.422154 1.339946 1.446519 7 H 2.184701 1.112782 3.309633 2.131435 3.684975 8 H 1.112658 2.185553 2.125861 3.311616 3.203452 9 H 2.184421 1.112713 3.322111 2.132305 3.699448 10 H 1.112558 2.185165 2.126739 3.324029 3.211756 11 H 3.546325 2.197178 3.919154 1.090552 3.430700 12 H 2.193511 3.542778 1.089802 3.918416 2.116735 13 H 4.005704 3.512808 3.369165 2.137183 2.163494 14 H 3.495887 3.998573 2.117858 3.372629 1.085366 6 7 8 9 10 6 C 0.000000 7 H 3.213806 0.000000 8 H 3.684129 2.904763 0.000000 9 H 3.221999 1.778425 2.287138 0.000000 10 H 3.698699 2.286927 1.782532 2.891805 0.000000 11 H 2.127114 2.511192 4.205134 2.505017 4.218929 12 H 3.424366 4.201976 2.504746 4.215993 2.498361 13 H 1.091439 4.138066 4.745416 4.144736 4.763130 14 H 2.163543 4.741345 4.115536 4.759191 4.121998 11 12 13 14 11 H 0.000000 12 H 5.008904 0.000000 13 H 2.504452 4.274740 0.000000 14 H 4.283717 2.477784 2.416990 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.214585 0.784160 -0.005427 2 6 0 -1.230032 -0.761891 0.005381 3 6 0 0.150260 1.410725 0.001538 4 6 0 0.124276 -1.417794 -0.001483 5 6 0 1.284630 0.712788 0.002656 6 6 0 1.276433 -0.733697 -0.002794 7 1 0 -1.783038 -1.120074 0.902138 8 1 0 -1.755847 1.154555 -0.904232 9 1 0 -1.799254 -1.131999 -0.876173 10 1 0 -1.771967 1.166700 0.878186 11 1 0 0.103424 -2.508145 -0.003735 12 1 0 0.151245 2.500524 0.004129 13 1 0 2.252473 -1.222122 -0.007712 14 1 0 2.257072 1.194811 0.008177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1070289 4.9635719 2.5999192 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7224406657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982663 0.000003 0.000008 -0.185399 Ang= 21.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.321784041908E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117839 -0.001829126 -0.000031060 2 6 0.001467791 -0.002179211 -0.000042501 3 6 0.001110752 0.014139825 0.000167812 4 6 -0.003856253 0.002191257 0.000038576 5 6 0.008667974 -0.005677679 -0.000027697 6 6 -0.007974435 -0.008073453 -0.000109537 7 1 0.000843288 0.000253907 -0.001466464 8 1 -0.001045130 -0.000172100 0.001592002 9 1 0.000881385 0.000203431 0.001492497 10 1 -0.001044317 -0.000160246 -0.001616755 11 1 0.000687715 0.000751359 -0.000035192 12 1 -0.000195124 0.000754877 0.000052671 13 1 -0.001967228 0.000913080 0.000026924 14 1 0.002541420 -0.001115923 -0.000041276 ------------------------------------------------------------------- Cartesian Forces: Max 0.014139825 RMS 0.003432024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013177362 RMS 0.002490475 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.35D-03 DEPred=-2.08D-03 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.3102D+00 5.2902D-01 Trust test= 6.51D-01 RLast= 1.76D-01 DXMaxT set to 7.79D-01 ITU= 1 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03069 0.03281 0.04662 Eigenvalues --- 0.05262 0.07178 0.09720 0.09723 0.11905 Eigenvalues --- 0.12349 0.14790 0.15539 0.15966 0.16019 Eigenvalues --- 0.18330 0.20787 0.21914 0.22015 0.26967 Eigenvalues --- 0.31834 0.36025 0.36926 0.37199 0.37230 Eigenvalues --- 0.37230 0.37235 0.37365 0.39804 0.49240 Eigenvalues --- 0.61738 RFO step: Lambda=-7.28689274D-04 EMin= 2.29995989D-03 Quartic linear search produced a step of -0.25395. Iteration 1 RMS(Cart)= 0.01090486 RMS(Int)= 0.00006747 Iteration 2 RMS(Cart)= 0.00006588 RMS(Int)= 0.00004317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92183 -0.00162 0.01413 -0.03662 -0.02246 2.89937 R2 2.83801 -0.00049 0.00507 -0.01641 -0.01135 2.82666 R3 2.10262 -0.00141 -0.00192 0.00028 -0.00164 2.10097 R4 2.10243 -0.00143 -0.00191 0.00022 -0.00168 2.10075 R5 2.84365 -0.00229 -0.00631 -0.00505 -0.01132 2.83233 R6 2.10285 -0.00157 -0.00272 0.00089 -0.00183 2.10102 R7 2.10272 -0.00160 -0.00270 0.00080 -0.00190 2.10082 R8 2.51690 0.01317 0.00323 0.01475 0.01795 2.53485 R9 2.05943 0.00022 -0.00074 -0.00001 -0.00074 2.05868 R10 2.53213 0.00178 0.00284 -0.01175 -0.00891 2.52322 R11 2.06084 -0.00097 -0.00176 -0.00020 -0.00196 2.05889 R12 2.73352 0.01318 0.02102 0.02134 0.04233 2.77586 R13 2.05105 0.00274 -0.00100 0.00450 0.00350 2.05455 R14 2.06252 -0.00106 0.00339 -0.00770 -0.00431 2.05821 A1 2.01111 0.00227 0.00193 0.00734 0.00927 2.02038 A2 1.91097 -0.00121 -0.00835 0.00848 0.00010 1.91107 A3 1.91055 -0.00119 -0.00832 0.00833 0.00000 1.91056 A4 1.88279 0.00006 0.00242 -0.00167 0.00074 1.88352 A5 1.88406 0.00002 0.00235 -0.00171 0.00062 1.88468 A6 1.85813 -0.00008 0.01094 -0.02372 -0.01264 1.84549 A7 2.01177 0.00366 0.00122 0.00972 0.01098 2.02275 A8 1.90970 -0.00135 -0.00925 0.01004 0.00078 1.91048 A9 1.90939 -0.00137 -0.00925 0.00983 0.00058 1.90997 A10 1.88666 -0.00072 0.00413 -0.00692 -0.00280 1.88385 A11 1.88789 -0.00075 0.00399 -0.00690 -0.00293 1.88496 A12 1.85164 0.00031 0.00997 -0.01857 -0.00837 1.84327 A13 2.15965 -0.00233 -0.00120 -0.00555 -0.00677 2.15288 A14 2.00208 0.00039 0.00243 -0.00064 0.00181 2.00389 A15 2.12146 0.00193 -0.00123 0.00618 0.00496 2.12642 A16 2.15476 0.00031 -0.00082 -0.00015 -0.00092 2.15384 A17 2.00270 -0.00047 0.00481 -0.00732 -0.00253 2.00017 A18 2.12573 0.00016 -0.00400 0.00746 0.00345 2.12917 A19 2.11669 -0.00282 -0.00436 -0.00371 -0.00812 2.10857 A20 2.12983 0.00097 -0.00113 0.00297 0.00186 2.13169 A21 2.03666 0.00185 0.00549 0.00074 0.00626 2.04292 A22 2.11227 -0.00109 0.00323 -0.00772 -0.00450 2.10776 A23 2.14180 -0.00140 -0.00404 -0.00028 -0.00431 2.13749 A24 2.02912 0.00250 0.00081 0.00800 0.00881 2.03793 D1 -0.01676 -0.00004 0.00031 -0.00392 -0.00363 -0.02039 D2 2.11332 0.00056 -0.00057 0.00170 0.00117 2.11449 D3 -2.14824 -0.00060 0.00136 -0.00942 -0.00811 -2.15634 D4 2.10876 0.00071 -0.00160 0.00564 0.00405 2.11281 D5 -2.04434 0.00131 -0.00248 0.01126 0.00885 -2.03549 D6 -0.02272 0.00015 -0.00055 0.00014 -0.00043 -0.02314 D7 -2.14363 -0.00076 0.00230 -0.01334 -0.01108 -2.15471 D8 -0.01354 -0.00015 0.00142 -0.00772 -0.00629 -0.01983 D9 2.00809 -0.00132 0.00335 -0.01884 -0.01556 1.99252 D10 0.01200 -0.00001 -0.00018 0.00294 0.00275 0.01475 D11 -3.13120 0.00001 -0.00012 0.00381 0.00368 -3.12752 D12 -2.12865 -0.00004 0.00752 -0.01183 -0.00437 -2.13301 D13 1.01134 -0.00002 0.00758 -0.01097 -0.00344 1.00791 D14 2.15307 0.00002 -0.00789 0.01752 0.00967 2.16275 D15 -0.99012 0.00003 -0.00783 0.01839 0.01060 -0.97952 D16 0.01173 0.00001 -0.00001 0.00281 0.00279 0.01452 D17 -3.13154 0.00003 0.00004 0.00436 0.00439 -3.12714 D18 -2.13069 -0.00020 0.00805 -0.01168 -0.00370 -2.13439 D19 1.00923 -0.00018 0.00810 -0.01013 -0.00210 1.00713 D20 2.15470 0.00019 -0.00817 0.01706 0.00894 2.16364 D21 -0.98857 0.00021 -0.00813 0.01862 0.01055 -0.97802 D22 -0.00010 -0.00001 -0.00038 -0.00055 -0.00094 -0.00104 D23 -3.14113 -0.00001 -0.00072 0.00010 -0.00062 3.14143 D24 -3.13998 -0.00003 -0.00045 -0.00147 -0.00193 3.14128 D25 0.00217 -0.00002 -0.00079 -0.00081 -0.00161 0.00056 D26 0.00016 0.00000 -0.00055 -0.00039 -0.00092 -0.00076 D27 3.14150 0.00001 -0.00043 0.00225 0.00182 -3.13987 D28 -3.13964 -0.00002 -0.00060 -0.00203 -0.00264 3.14091 D29 0.00169 -0.00001 -0.00049 0.00060 0.00011 0.00180 D30 -0.00668 0.00003 0.00074 -0.00080 -0.00004 -0.00672 D31 3.13516 0.00002 0.00063 -0.00327 -0.00263 3.13252 D32 3.13439 0.00003 0.00107 -0.00142 -0.00034 3.13404 D33 -0.00697 0.00001 0.00096 -0.00388 -0.00293 -0.00990 Item Value Threshold Converged? Maximum Force 0.013177 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.045146 0.001800 NO RMS Displacement 0.010907 0.001200 NO Predicted change in Energy=-5.459669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496255 2.315368 -0.004306 2 6 0 -1.817425 1.535293 -0.000995 3 6 0 0.748453 1.485835 -0.006903 4 6 0 -1.695754 0.041687 -0.028272 5 6 0 0.740749 0.144570 -0.022967 6 6 0 -0.525120 -0.600467 -0.037993 7 1 0 -2.410056 1.814206 0.897407 8 1 0 -0.462917 2.984945 -0.891227 9 1 0 -2.432523 1.845858 -0.873406 10 1 0 -0.459847 2.986129 0.881446 11 1 0 -2.646281 -0.490681 -0.039710 12 1 0 1.677257 2.055044 0.004682 13 1 0 -0.454462 -1.687119 -0.059455 14 1 0 1.658032 -0.439070 -0.024700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534281 0.000000 3 C 1.495804 2.566361 0.000000 4 C 2.570798 1.498803 2.839044 0.000000 5 C 2.498578 2.911846 1.341383 2.438680 0.000000 6 C 2.916173 2.496576 2.444506 1.335230 1.468921 7 H 2.174139 1.111814 3.301784 2.123425 3.682708 8 H 1.111788 2.174556 2.120560 3.305654 3.204749 9 H 2.173685 1.111709 3.316482 2.124174 3.699632 10 H 1.111666 2.174084 2.121329 3.320361 3.214631 11 H 3.535219 2.189309 3.928347 1.089517 3.446127 12 H 2.189065 3.533126 1.089409 3.928346 2.127845 13 H 4.003085 3.499289 3.393730 2.128508 2.187452 14 H 3.496899 3.997183 2.129063 3.388071 1.087220 6 7 8 9 10 6 C 0.000000 7 H 3.202905 0.000000 8 H 3.686062 2.891572 0.000000 9 H 3.212570 1.771238 2.275343 0.000000 10 H 3.703147 2.275296 1.772676 2.875964 0.000000 11 H 2.124001 2.499299 4.191913 2.490011 4.209184 12 H 3.450221 4.190595 2.499543 4.207742 2.490552 13 H 1.089158 4.123009 4.745534 4.130032 4.767029 14 H 2.189150 4.740978 4.119851 4.761706 4.127772 11 12 13 14 11 H 0.000000 12 H 5.017536 0.000000 13 H 2.497183 4.307218 0.000000 14 H 4.304649 2.494361 2.453868 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.254277 0.704846 -0.006621 2 6 0 -1.173897 -0.827272 0.006517 3 6 0 0.056901 1.424688 0.001693 4 6 0 0.206796 -1.410394 -0.001481 5 6 0 1.242568 0.797391 0.002921 6 6 0 1.317678 -0.669598 -0.002718 7 1 0 -1.705627 -1.218466 0.901146 8 1 0 -1.822234 1.038948 -0.902094 9 1 0 -1.723697 -1.234032 -0.869932 10 1 0 -1.842268 1.052516 0.870416 11 1 0 0.239197 -2.499419 -0.006220 12 1 0 -0.018210 2.511495 0.006101 13 1 0 2.313937 -1.109686 -0.010157 14 1 0 2.184294 1.340681 0.008872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0784559 4.9846211 2.5974252 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7045516841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.000100 0.000000 -0.029984 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.318613356499E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002626503 0.003594919 -0.000012192 2 6 -0.004910908 -0.001374507 0.000069887 3 6 0.002538848 -0.002711130 0.000050249 4 6 -0.005861196 0.001682285 -0.000079016 5 6 -0.003227012 -0.001647147 0.000055214 6 6 0.010386396 -0.001780201 -0.000194166 7 1 0.000109343 0.000612344 -0.000207805 8 1 -0.000739293 0.000403376 0.000240173 9 1 0.000101447 0.000631097 0.000263754 10 1 -0.000762634 0.000436170 -0.000269416 11 1 0.000029896 -0.000103922 0.000034285 12 1 -0.000048780 -0.000226154 -0.000028121 13 1 0.000077384 0.000796188 0.000111782 14 1 -0.000319994 -0.000313320 -0.000034628 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386396 RMS 0.002311856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007303890 RMS 0.001282022 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 10 11 DE= -3.17D-04 DEPred=-5.46D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 1.3102D+00 2.0965D-01 Trust test= 5.81D-01 RLast= 6.99D-02 DXMaxT set to 7.79D-01 ITU= 1 1 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.03005 0.03224 0.04026 Eigenvalues --- 0.05240 0.08380 0.09831 0.09840 0.11926 Eigenvalues --- 0.12439 0.15037 0.15771 0.15924 0.16008 Eigenvalues --- 0.20122 0.21899 0.21966 0.25550 0.30984 Eigenvalues --- 0.33197 0.35122 0.36960 0.37205 0.37230 Eigenvalues --- 0.37230 0.37318 0.37663 0.39688 0.48882 Eigenvalues --- 0.62478 RFO step: Lambda=-2.20272179D-04 EMin= 2.29544809D-03 Quartic linear search produced a step of -0.29341. Iteration 1 RMS(Cart)= 0.00507418 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89937 0.00418 0.00659 0.01018 0.01676 2.91613 R2 2.82666 0.00386 0.00333 0.00297 0.00629 2.83295 R3 2.10097 0.00003 0.00048 -0.00197 -0.00148 2.09949 R4 2.10075 0.00002 0.00049 -0.00199 -0.00150 2.09925 R5 2.83233 0.00156 0.00332 -0.00275 0.00058 2.83290 R6 2.10102 -0.00007 0.00054 -0.00172 -0.00118 2.09984 R7 2.10082 -0.00009 0.00056 -0.00178 -0.00122 2.09960 R8 2.53485 -0.00014 -0.00527 0.01004 0.00478 2.53962 R9 2.05868 -0.00016 0.00022 -0.00068 -0.00046 2.05822 R10 2.52322 0.00730 0.00261 0.01589 0.01851 2.54173 R11 2.05889 0.00002 0.00057 -0.00148 -0.00091 2.05798 R12 2.77586 -0.00436 -0.01242 -0.00215 -0.01456 2.76130 R13 2.05455 -0.00010 -0.00103 0.00204 0.00102 2.05557 R14 2.05821 -0.00079 0.00126 -0.00433 -0.00306 2.05515 A1 2.02038 -0.00037 -0.00272 0.00142 -0.00130 2.01908 A2 1.91107 -0.00035 -0.00003 -0.00428 -0.00430 1.90677 A3 1.91056 -0.00036 0.00000 -0.00437 -0.00437 1.90619 A4 1.88352 0.00068 -0.00022 0.00676 0.00655 1.89007 A5 1.88468 0.00068 -0.00018 0.00665 0.00648 1.89115 A6 1.84549 -0.00024 0.00371 -0.00675 -0.00308 1.84241 A7 2.02275 -0.00134 -0.00322 -0.00024 -0.00345 2.01930 A8 1.91048 -0.00001 -0.00023 -0.00289 -0.00311 1.90737 A9 1.90997 0.00000 -0.00017 -0.00299 -0.00316 1.90681 A10 1.88385 0.00086 0.00082 0.00499 0.00581 1.88967 A11 1.88496 0.00086 0.00086 0.00487 0.00574 1.89070 A12 1.84327 -0.00027 0.00246 -0.00398 -0.00155 1.84172 A13 2.15288 0.00073 0.00199 -0.00139 0.00059 2.15347 A14 2.00389 -0.00019 -0.00053 -0.00105 -0.00158 2.00231 A15 2.12642 -0.00054 -0.00146 0.00244 0.00099 2.12741 A16 2.15384 -0.00035 0.00027 -0.00087 -0.00059 2.15325 A17 2.00017 0.00028 0.00074 0.00089 0.00162 2.00179 A18 2.12917 0.00007 -0.00101 -0.00003 -0.00105 2.12812 A19 2.10857 0.00068 0.00238 0.00011 0.00250 2.11107 A20 2.13169 0.00011 -0.00055 0.00150 0.00095 2.13264 A21 2.04292 -0.00079 -0.00184 -0.00161 -0.00346 2.03946 A22 2.10776 0.00064 0.00132 0.00090 0.00221 2.10997 A23 2.13749 -0.00019 0.00126 -0.00516 -0.00394 2.13355 A24 2.03793 -0.00045 -0.00259 0.00429 0.00166 2.03959 D1 -0.02039 -0.00001 0.00106 -0.00299 -0.00192 -0.02231 D2 2.11449 0.00015 -0.00034 0.00116 0.00082 2.11531 D3 -2.15634 -0.00018 0.00238 -0.00689 -0.00450 -2.16085 D4 2.11281 0.00033 -0.00119 0.00359 0.00240 2.11521 D5 -2.03549 0.00050 -0.00260 0.00774 0.00514 -2.03036 D6 -0.02314 0.00016 0.00013 -0.00031 -0.00019 -0.02333 D7 -2.15471 -0.00036 0.00325 -0.00935 -0.00609 -2.16080 D8 -0.01983 -0.00019 0.00184 -0.00520 -0.00335 -0.02317 D9 1.99252 -0.00053 0.00457 -0.01325 -0.00867 1.98385 D10 0.01475 0.00002 -0.00081 0.00025 -0.00055 0.01421 D11 -3.12752 0.00000 -0.00108 -0.00203 -0.00310 -3.13062 D12 -2.13301 0.00021 0.00128 -0.00043 0.00087 -2.13214 D13 1.00791 0.00019 0.00101 -0.00271 -0.00169 1.00622 D14 2.16275 -0.00019 -0.00284 0.00074 -0.00210 2.16064 D15 -0.97952 -0.00020 -0.00311 -0.00154 -0.00466 -0.98418 D16 0.01452 0.00002 -0.00082 0.00201 0.00120 0.01571 D17 -3.12714 -0.00002 -0.00129 -0.00479 -0.00608 -3.13322 D18 -2.13439 0.00029 0.00109 0.00202 0.00313 -2.13127 D19 1.00713 0.00025 0.00062 -0.00477 -0.00414 1.00299 D20 2.16364 -0.00025 -0.00262 0.00175 -0.00087 2.16277 D21 -0.97802 -0.00028 -0.00309 -0.00504 -0.00814 -0.98617 D22 -0.00104 0.00002 0.00027 0.00360 0.00389 0.00285 D23 3.14143 -0.00001 0.00018 -0.00204 -0.00186 3.13957 D24 3.14128 0.00003 0.00057 0.00605 0.00662 -3.13528 D25 0.00056 0.00001 0.00047 0.00040 0.00088 0.00144 D26 -0.00076 0.00001 0.00027 0.00176 0.00202 0.00126 D27 -3.13987 -0.00006 -0.00053 -0.01357 -0.01409 3.12923 D28 3.14091 0.00004 0.00077 0.00904 0.00981 -3.13247 D29 0.00180 -0.00002 -0.00003 -0.00629 -0.00630 -0.00450 D30 -0.00672 -0.00003 0.00001 -0.00473 -0.00473 -0.01145 D31 3.13252 0.00003 0.00077 0.00974 0.01053 -3.14013 D32 3.13404 -0.00001 0.00010 0.00063 0.00072 3.13476 D33 -0.00990 0.00006 0.00086 0.01511 0.01598 0.00609 Item Value Threshold Converged? Maximum Force 0.007304 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.014642 0.001800 NO RMS Displacement 0.005070 0.001200 NO Predicted change in Energy=-1.734659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493819 2.318377 -0.003844 2 6 0 -1.823541 1.535339 -0.001629 3 6 0 0.751602 1.483921 -0.006163 4 6 0 -1.698444 0.041772 -0.032213 5 6 0 0.741359 0.140148 -0.022294 6 6 0 -0.517372 -0.601703 -0.042479 7 1 0 -2.413874 1.817146 0.896608 8 1 0 -0.465488 2.989609 -0.888702 9 1 0 -2.436898 1.852486 -0.872071 10 1 0 -0.463401 2.989784 0.880647 11 1 0 -2.646459 -0.494162 -0.038489 12 1 0 1.680712 2.052202 0.003148 13 1 0 -0.447980 -1.686968 -0.053386 14 1 0 1.657451 -0.446353 -0.025533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543150 0.000000 3 C 1.499131 2.575660 0.000000 4 C 2.575821 1.499109 2.843096 0.000000 5 C 2.504134 2.919880 1.343910 2.441805 0.000000 6 C 2.920430 2.504934 2.441606 1.345026 1.461216 7 H 2.179141 1.111187 3.308515 2.127557 3.689471 8 H 1.111003 2.178556 2.127740 3.308095 3.213498 9 H 2.178630 1.111062 3.324480 2.128229 3.708847 10 H 1.110873 2.178027 2.128447 3.324067 3.222915 11 H 3.541953 2.190303 3.932007 1.089036 3.446727 12 H 2.190773 3.542169 1.089163 3.932146 2.130489 13 H 4.005914 3.504014 3.390541 2.133694 2.180331 14 H 3.503165 4.005619 2.132346 3.391215 1.087758 6 7 8 9 10 6 C 0.000000 7 H 3.213943 0.000000 8 H 3.690028 2.891056 0.000000 9 H 3.224259 1.769182 2.275914 0.000000 10 H 3.708619 2.275891 1.769350 2.874049 0.000000 11 H 2.131806 2.504125 4.197160 2.499106 4.212889 12 H 3.446283 4.197518 2.506053 4.214334 2.499257 13 H 1.087536 4.128685 4.750624 4.141712 4.769137 14 H 2.180430 4.748627 4.130105 4.771267 4.138383 11 12 13 14 11 H 0.000000 12 H 5.020968 0.000000 13 H 2.501264 4.303013 0.000000 14 H 4.304196 2.498828 2.443919 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.216420 0.775020 -0.006477 2 6 0 -1.220803 -0.768064 0.007019 3 6 0 0.136354 1.421027 0.002004 4 6 0 0.128093 -1.422052 -0.003266 5 6 0 1.287232 0.727077 0.004192 6 6 0 1.283870 -0.734105 -0.005303 7 1 0 -1.774501 -1.125662 0.901603 8 1 0 -1.769204 1.135072 -0.900413 9 1 0 -1.796318 -1.140440 -0.867382 10 1 0 -1.788620 1.149949 0.868768 11 1 0 0.105852 -2.510859 -0.001802 12 1 0 0.121096 2.510083 0.003143 13 1 0 2.252919 -1.227728 -0.001452 14 1 0 2.258825 1.216164 0.008525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0697283 4.9596179 2.5881021 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5777923799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.000001 -0.000038 0.027042 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317514673739E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082308 -0.000151898 0.000008263 2 6 0.000022416 -0.000097686 -0.000232465 3 6 0.000256997 -0.003409722 -0.000106975 4 6 0.004074054 -0.002536361 0.000268459 5 6 -0.000008546 0.003469779 -0.000632880 6 6 -0.004250300 0.002489249 0.001147017 7 1 0.000284547 0.000196684 -0.000110607 8 1 -0.000265733 -0.000064290 0.000066913 9 1 0.000249181 0.000282409 0.000142091 10 1 -0.000281243 -0.000016089 -0.000096728 11 1 0.000452944 -0.000142467 -0.000255052 12 1 -0.000151254 -0.000366292 0.000157188 13 1 -0.000355653 0.000074660 -0.000460014 14 1 0.000054900 0.000272024 0.000104790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250300 RMS 0.001329909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062669 RMS 0.000776622 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 DE= -1.10D-04 DEPred=-1.73D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 1.3102D+00 1.4527D-01 Trust test= 6.33D-01 RLast= 4.84D-02 DXMaxT set to 7.79D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00257 0.03009 0.03231 0.04080 Eigenvalues --- 0.05259 0.07810 0.09793 0.09826 0.12058 Eigenvalues --- 0.12427 0.14982 0.15789 0.15918 0.15995 Eigenvalues --- 0.20302 0.21899 0.21978 0.26157 0.30396 Eigenvalues --- 0.34916 0.35807 0.36964 0.37207 0.37230 Eigenvalues --- 0.37230 0.37357 0.39692 0.41446 0.60807 Eigenvalues --- 0.72035 RFO step: Lambda=-9.99153898D-05 EMin= 2.29076445D-03 Quartic linear search produced a step of -0.26966. Iteration 1 RMS(Cart)= 0.00984374 RMS(Int)= 0.00032831 Iteration 2 RMS(Cart)= 0.00025525 RMS(Int)= 0.00020911 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91613 -0.00082 -0.00452 0.00555 0.00094 2.91707 R2 2.83295 -0.00005 -0.00170 0.00720 0.00538 2.83833 R3 2.09949 -0.00010 0.00040 -0.00132 -0.00092 2.09857 R4 2.09925 -0.00009 0.00040 -0.00133 -0.00092 2.09832 R5 2.83290 0.00006 -0.00016 0.00071 0.00060 2.83351 R6 2.09984 -0.00019 0.00032 -0.00135 -0.00104 2.09880 R7 2.09960 -0.00017 0.00033 -0.00135 -0.00102 2.09858 R8 2.53962 -0.00367 -0.00129 0.00056 -0.00076 2.53886 R9 2.05822 -0.00032 0.00013 -0.00090 -0.00078 2.05744 R10 2.54173 -0.00506 -0.00499 0.00029 -0.00457 2.53716 R11 2.05798 -0.00032 0.00025 -0.00124 -0.00100 2.05698 R12 2.76130 0.00027 0.00393 -0.00458 -0.00056 2.76074 R13 2.05557 -0.00010 -0.00027 0.00070 0.00042 2.05599 R14 2.05515 -0.00009 0.00083 -0.00260 -0.00177 2.05338 A1 2.01908 -0.00041 0.00035 -0.00082 -0.00062 2.01845 A2 1.90677 -0.00006 0.00116 -0.00346 -0.00225 1.90452 A3 1.90619 -0.00009 0.00118 -0.00336 -0.00214 1.90405 A4 1.89007 0.00027 -0.00177 0.00516 0.00344 1.89352 A5 1.89115 0.00035 -0.00175 0.00608 0.00438 1.89553 A6 1.84241 -0.00003 0.00083 -0.00382 -0.00301 1.83940 A7 2.01930 -0.00027 0.00093 -0.00132 -0.00035 2.01895 A8 1.90737 -0.00012 0.00084 -0.00307 -0.00226 1.90511 A9 1.90681 -0.00021 0.00085 -0.00326 -0.00241 1.90441 A10 1.88967 0.00024 -0.00157 0.00428 0.00271 1.89238 A11 1.89070 0.00038 -0.00155 0.00540 0.00384 1.89454 A12 1.84172 0.00002 0.00042 -0.00202 -0.00160 1.84012 A13 2.15347 -0.00015 -0.00016 -0.00121 -0.00144 2.15203 A14 2.00231 0.00031 0.00043 0.00064 0.00110 2.00341 A15 2.12741 -0.00016 -0.00027 0.00056 0.00033 2.12774 A16 2.15325 0.00007 0.00016 0.00006 0.00036 2.15361 A17 2.00179 0.00033 -0.00044 0.00156 0.00088 2.00267 A18 2.12812 -0.00040 0.00028 -0.00145 -0.00141 2.12671 A19 2.11107 0.00027 -0.00067 0.00057 -0.00008 2.11100 A20 2.13264 -0.00040 -0.00025 0.00029 -0.00016 2.13248 A21 2.03946 0.00013 0.00093 -0.00075 0.00000 2.03946 A22 2.10997 0.00049 -0.00060 0.00306 0.00184 2.11182 A23 2.13355 -0.00061 0.00106 -0.00397 -0.00399 2.12956 A24 2.03959 0.00012 -0.00045 0.00179 0.00025 2.03983 D1 -0.02231 0.00008 0.00052 0.00632 0.00683 -0.01547 D2 2.11531 0.00011 -0.00022 0.00861 0.00837 2.12369 D3 -2.16085 -0.00005 0.00121 0.00272 0.00392 -2.15693 D4 2.11521 0.00010 -0.00065 0.00982 0.00916 2.12437 D5 -2.03036 0.00012 -0.00139 0.01210 0.01070 -2.01966 D6 -0.02333 -0.00004 0.00005 0.00621 0.00624 -0.01709 D7 -2.16080 -0.00002 0.00164 0.00153 0.00319 -2.15761 D8 -0.02317 0.00001 0.00090 0.00381 0.00473 -0.01845 D9 1.98385 -0.00015 0.00234 -0.00208 0.00027 1.98412 D10 0.01421 0.00001 0.00015 0.01075 0.01091 0.02511 D11 -3.13062 0.00002 0.00084 0.00985 0.01069 -3.11992 D12 -2.13214 0.00017 -0.00023 0.01181 0.01159 -2.12055 D13 1.00622 0.00018 0.00046 0.01091 0.01138 1.01760 D14 2.16064 -0.00012 0.00057 0.01055 0.01110 2.17175 D15 -0.98418 -0.00011 0.00126 0.00965 0.01089 -0.97329 D16 0.01571 -0.00003 -0.00032 0.00044 0.00009 0.01580 D17 -3.13322 0.00011 0.00164 0.02734 0.02896 -3.10426 D18 -2.13127 0.00014 -0.00084 0.00204 0.00118 -2.13009 D19 1.00299 0.00028 0.00112 0.02894 0.03005 1.03303 D20 2.16277 -0.00020 0.00024 -0.00052 -0.00030 2.16247 D21 -0.98617 -0.00007 0.00220 0.02638 0.02857 -0.95759 D22 0.00285 -0.00015 -0.00105 -0.03393 -0.03496 -0.03211 D23 3.13957 -0.00001 0.00050 -0.00576 -0.00527 3.13430 D24 -3.13528 -0.00016 -0.00179 -0.03296 -0.03474 3.11317 D25 0.00144 -0.00003 -0.00024 -0.00480 -0.00504 -0.00360 D26 0.00126 -0.00011 -0.00055 -0.02306 -0.02359 -0.02233 D27 3.12923 0.00027 0.00380 0.05601 0.05970 -3.09425 D28 -3.13247 -0.00026 -0.00264 -0.05187 -0.05447 3.09624 D29 -0.00450 0.00012 0.00170 0.02720 0.02882 0.02432 D30 -0.01145 0.00019 0.00128 0.04043 0.04173 0.03028 D31 -3.14013 -0.00016 -0.00284 -0.03450 -0.03741 3.10565 D32 3.13476 0.00006 -0.00019 0.01371 0.01356 -3.13486 D33 0.00609 -0.00029 -0.00431 -0.06121 -0.06558 -0.05949 Item Value Threshold Converged? Maximum Force 0.005063 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.049439 0.001800 NO RMS Displacement 0.009862 0.001200 NO Predicted change in Energy=-6.555789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494020 2.318677 -0.004747 2 6 0 -1.823634 1.534491 0.000811 3 6 0 0.753816 1.482708 -0.004904 4 6 0 -1.696868 0.040522 -0.015581 5 6 0 0.741827 0.139466 -0.028751 6 6 0 -0.517458 -0.601027 -0.016317 7 1 0 -2.415389 1.826799 0.894064 8 1 0 -0.469922 2.987603 -0.890863 9 1 0 -2.433710 1.846876 -0.872963 10 1 0 -0.467400 2.994778 0.875668 11 1 0 -2.643012 -0.496681 -0.048315 12 1 0 1.683101 2.049724 0.012568 13 1 0 -0.450917 -1.684159 -0.071946 14 1 0 1.657437 -0.448178 -0.035125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543649 0.000000 3 C 1.501978 2.577976 0.000000 4 C 2.576228 1.499427 2.843566 0.000000 5 C 2.505365 2.920369 1.343508 2.440737 0.000000 6 C 2.919821 2.503362 2.440946 1.342607 1.460918 7 H 2.177490 1.110640 3.312159 2.129439 3.696849 8 H 1.110516 2.176959 2.132409 3.310106 3.213014 9 H 2.176876 1.110520 3.323622 2.130951 3.702968 10 H 1.110383 2.176508 2.133806 3.321678 3.230017 11 H 3.542077 2.190766 3.931705 1.088507 3.444154 12 H 2.193739 3.544403 1.088753 3.932159 2.129974 13 H 4.003632 3.499908 3.388941 2.128402 2.179475 14 H 3.505022 4.006260 2.132080 3.389774 1.087983 6 7 8 9 10 6 C 0.000000 7 H 3.213296 0.000000 8 H 3.693962 2.884141 0.000000 9 H 3.224606 1.767236 2.271132 0.000000 10 H 3.705126 2.271382 1.766547 2.870847 0.000000 11 H 2.128354 2.517628 4.191950 2.493213 4.216316 12 H 3.445254 4.198136 2.516210 4.215855 2.502543 13 H 1.086599 4.137530 4.743032 4.128111 4.773961 14 H 2.180341 4.756766 4.130682 4.765157 4.147098 11 12 13 14 11 H 0.000000 12 H 5.020273 0.000000 13 H 2.493180 4.301518 0.000000 14 H 4.300742 2.498489 2.444209 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.212042 0.782923 -0.006726 2 6 0 -1.225728 -0.760629 0.003790 3 6 0 0.147559 1.421124 0.004453 4 6 0 0.119806 -1.422306 0.002884 5 6 0 1.292488 0.718240 -0.005756 6 6 0 1.277557 -0.742502 0.011352 7 1 0 -1.790098 -1.114017 0.892678 8 1 0 -1.763985 1.145524 -0.899544 9 1 0 -1.799276 -1.125195 -0.874498 10 1 0 -1.786297 1.157214 0.866824 11 1 0 0.092593 -2.510075 -0.026531 12 1 0 0.140688 2.509767 0.018265 13 1 0 2.240430 -1.244098 -0.033105 14 1 0 2.268102 1.199783 -0.004074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0703162 4.9585785 2.5878243 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5815669910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000095 0.000215 0.003340 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.319228789793E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851568 -0.001144986 0.000427337 2 6 0.000495532 0.000049387 0.000791183 3 6 -0.001459227 -0.001805430 -0.000572685 4 6 0.001455444 -0.000364688 -0.001013491 5 6 0.000382718 0.003255095 0.003780332 6 6 -0.002014479 0.001311221 -0.005844242 7 1 0.000044707 0.000037102 0.000161480 8 1 0.000255813 -0.000219465 -0.000163439 9 1 0.000073872 -0.000146300 -0.000110124 10 1 0.000160357 -0.000179082 0.000133210 11 1 -0.000059852 -0.000154286 0.001143134 12 1 -0.000204364 -0.000156665 -0.000564131 13 1 0.000027190 -0.000786347 0.002148795 14 1 -0.000009278 0.000304446 -0.000317359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005844242 RMS 0.001418304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171778 RMS 0.000659190 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 DE= 1.71D-04 DEPred=-6.56D-05 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.48D-01 DXMaxT set to 3.90D-01 ITU= -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00221 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.01795 0.02401 0.03006 0.03326 Eigenvalues --- 0.05268 0.07957 0.09769 0.09862 0.12413 Eigenvalues --- 0.12942 0.14841 0.15354 0.15916 0.15994 Eigenvalues --- 0.20296 0.21864 0.21964 0.25833 0.30289 Eigenvalues --- 0.33146 0.35727 0.36949 0.37213 0.37230 Eigenvalues --- 0.37232 0.37304 0.39592 0.41807 0.57177 Eigenvalues --- 0.66425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-9.51965149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21701 0.78299 Iteration 1 RMS(Cart)= 0.00849063 RMS(Int)= 0.00017264 Iteration 2 RMS(Cart)= 0.00017882 RMS(Int)= 0.00002352 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91707 -0.00057 -0.00074 -0.00062 -0.00135 2.91573 R2 2.83833 -0.00210 -0.00421 0.00192 -0.00228 2.83605 R3 2.09857 0.00000 0.00072 0.00004 0.00076 2.09933 R4 2.09832 0.00000 0.00072 0.00006 0.00078 2.09910 R5 2.83351 -0.00041 -0.00047 0.00103 0.00056 2.83407 R6 2.09880 0.00012 0.00081 -0.00027 0.00054 2.09935 R7 2.09858 0.00000 0.00080 -0.00024 0.00056 2.09914 R8 2.53886 -0.00317 0.00059 -0.00686 -0.00627 2.53259 R9 2.05744 -0.00027 0.00061 -0.00016 0.00045 2.05789 R10 2.53716 -0.00180 0.00358 -0.00801 -0.00445 2.53271 R11 2.05698 0.00009 0.00078 0.00006 0.00084 2.05782 R12 2.76074 0.00056 0.00044 0.00128 0.00171 2.76245 R13 2.05599 -0.00017 -0.00033 -0.00158 -0.00191 2.05408 R14 2.05338 0.00068 0.00139 0.00288 0.00427 2.05765 A1 2.01845 0.00015 0.00049 -0.00096 -0.00047 2.01798 A2 1.90452 0.00002 0.00176 -0.00118 0.00057 1.90509 A3 1.90405 0.00012 0.00168 -0.00110 0.00057 1.90462 A4 1.89352 -0.00009 -0.00270 -0.00142 -0.00411 1.88941 A5 1.89553 -0.00034 -0.00343 -0.00133 -0.00477 1.89076 A6 1.83940 0.00015 0.00236 0.00678 0.00915 1.84855 A7 2.01895 -0.00018 0.00028 -0.00086 -0.00059 2.01835 A8 1.90511 -0.00016 0.00177 -0.00223 -0.00047 1.90464 A9 1.90441 0.00024 0.00188 -0.00213 -0.00023 1.90417 A10 1.89238 0.00029 -0.00212 0.00032 -0.00179 1.89059 A11 1.89454 -0.00023 -0.00301 0.00038 -0.00263 1.89191 A12 1.84012 0.00006 0.00126 0.00514 0.00640 1.84652 A13 2.15203 0.00026 0.00112 0.00074 0.00185 2.15388 A14 2.00341 -0.00010 -0.00086 0.00129 0.00043 2.00384 A15 2.12774 -0.00016 -0.00026 -0.00201 -0.00227 2.12547 A16 2.15361 -0.00034 -0.00028 0.00004 -0.00025 2.15336 A17 2.00267 0.00028 -0.00069 0.00190 0.00126 2.00393 A18 2.12671 0.00008 0.00111 -0.00196 -0.00080 2.12590 A19 2.11100 0.00028 0.00006 -0.00065 -0.00063 2.11037 A20 2.13248 -0.00040 0.00013 -0.00115 -0.00100 2.13148 A21 2.03946 0.00013 0.00000 0.00184 0.00187 2.04133 A22 2.11182 -0.00015 -0.00144 0.00184 0.00040 2.11221 A23 2.12956 0.00010 0.00313 0.00073 0.00395 2.13350 A24 2.03983 0.00015 -0.00019 -0.00226 -0.00237 2.03747 D1 -0.01547 -0.00035 -0.00535 -0.00087 -0.00623 -0.02170 D2 2.12369 -0.00023 -0.00656 -0.00283 -0.00939 2.11430 D3 -2.15693 -0.00011 -0.00307 0.00093 -0.00215 -2.15907 D4 2.12437 -0.00035 -0.00717 -0.00437 -0.01155 2.11282 D5 -2.01966 -0.00022 -0.00838 -0.00632 -0.01470 -2.03436 D6 -0.01709 -0.00011 -0.00489 -0.00257 -0.00746 -0.02455 D7 -2.15761 -0.00011 -0.00250 0.00246 -0.00004 -2.15765 D8 -0.01845 0.00002 -0.00370 0.00051 -0.00320 -0.02165 D9 1.98412 0.00014 -0.00021 0.00426 0.00404 1.98817 D10 0.02511 -0.00014 -0.00854 -0.00182 -0.01037 0.01474 D11 -3.11992 -0.00003 -0.00837 0.00251 -0.00588 -3.12581 D12 -2.12055 -0.00020 -0.00908 0.00153 -0.00756 -2.12811 D13 1.01760 -0.00008 -0.00891 0.00586 -0.00307 1.01453 D14 2.17175 -0.00015 -0.00869 -0.00501 -0.01371 2.15804 D15 -0.97329 -0.00003 -0.00853 -0.00069 -0.00922 -0.98251 D16 0.01580 0.00010 -0.00007 -0.00026 -0.00033 0.01547 D17 -3.10426 -0.00051 -0.02267 0.00045 -0.02226 -3.12652 D18 -2.13009 0.00021 -0.00092 0.00303 0.00211 -2.12798 D19 1.03303 -0.00040 -0.02353 0.00373 -0.01982 1.01321 D20 2.16247 0.00011 0.00023 -0.00337 -0.00313 2.15934 D21 -0.95759 -0.00050 -0.02237 -0.00266 -0.02506 -0.98265 D22 -0.03211 0.00090 0.02738 0.00561 0.03295 0.00084 D23 3.13430 0.00018 0.00413 0.00343 0.00754 -3.14134 D24 3.11317 0.00078 0.02720 0.00097 0.02815 3.14132 D25 -0.00360 0.00006 0.00395 -0.00120 0.00274 -0.00086 D26 -0.02233 0.00065 0.01847 0.00393 0.02241 0.00008 D27 -3.09425 -0.00128 -0.04675 -0.00142 -0.04820 3.14074 D28 3.09624 0.00131 0.04265 0.00323 0.04586 -3.14108 D29 0.02432 -0.00062 -0.02257 -0.00212 -0.02475 -0.00043 D30 0.03028 -0.00117 -0.03267 -0.00669 -0.03938 -0.00910 D31 3.10565 0.00066 0.02929 -0.00150 0.02773 3.13338 D32 -3.13486 -0.00049 -0.01062 -0.00467 -0.01528 3.13305 D33 -0.05949 0.00134 0.05135 0.00052 0.05183 -0.00766 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.043128 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-2.198231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494676 2.318836 -0.004732 2 6 0 -1.824060 1.535655 -0.000625 3 6 0 0.751353 1.482344 -0.007238 4 6 0 -1.697226 0.041573 -0.029017 5 6 0 0.740475 0.142286 -0.022557 6 6 0 -0.519689 -0.598414 -0.039139 7 1 0 -2.410895 1.819305 0.899000 8 1 0 -0.467554 2.986233 -0.892417 9 1 0 -2.435172 1.852269 -0.872530 10 1 0 -0.464084 2.988589 0.880913 11 1 0 -2.643425 -0.497303 -0.040665 12 1 0 1.681677 2.048234 0.005477 13 1 0 -0.449159 -1.684804 -0.059034 14 1 0 1.656285 -0.443205 -0.023836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542936 0.000000 3 C 1.500771 2.575973 0.000000 4 C 2.575392 1.499725 2.841097 0.000000 5 C 2.502656 2.918699 1.340189 2.439790 0.000000 6 C 2.917560 2.501423 2.438466 1.340253 1.461823 7 H 2.176731 1.110927 3.306754 2.128584 3.686841 8 H 1.110918 2.177057 2.128605 3.305839 3.209988 9 H 2.176301 1.110819 3.322576 2.129482 3.705568 10 H 1.110798 2.176617 2.129525 3.321674 3.220041 11 H 3.542465 2.192232 3.929966 1.088952 3.443862 12 H 2.193135 3.543017 1.088989 3.929995 2.125861 13 H 4.004268 3.502160 3.387438 2.130482 2.180555 14 H 3.500838 4.003652 2.127655 3.388373 1.086972 6 7 8 9 10 6 C 0.000000 7 H 3.209693 0.000000 8 H 3.685172 2.889199 0.000000 9 H 3.220164 1.772003 2.271077 0.000000 10 H 3.703536 2.271040 1.773336 2.872451 0.000000 11 H 2.126142 2.510720 4.194630 2.501171 4.213108 12 H 3.442782 4.195228 2.511025 4.213994 2.500989 13 H 1.088860 4.128562 4.744835 4.137259 4.767004 14 H 2.181556 4.744737 4.126278 4.767547 4.134217 11 12 13 14 11 H 0.000000 12 H 5.018804 0.000000 13 H 2.495055 4.298860 0.000000 14 H 4.300083 2.491741 2.444525 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.210269 0.784457 -0.007056 2 6 0 -1.226896 -0.758324 0.007159 3 6 0 0.149766 1.418923 0.001399 4 6 0 0.117960 -1.421994 -0.001782 5 6 0 1.291457 0.717037 0.003517 6 6 0 1.274467 -0.744671 -0.003503 7 1 0 -1.783032 -1.108142 0.902981 8 1 0 -1.757653 1.146630 -0.903349 9 1 0 -1.804006 -1.123712 -0.868829 10 1 0 -1.777688 1.162649 0.869801 11 1 0 0.090401 -2.510586 -0.006475 12 1 0 0.145983 2.507892 0.006807 13 1 0 2.241131 -1.245812 -0.009256 14 1 0 2.265956 1.198512 0.009913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0738909 4.9678174 2.5917418 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6302863261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000191 0.000735 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317189858444E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875062 -0.000714621 -0.000071944 2 6 0.000108142 -0.000278067 0.000014763 3 6 -0.000253484 0.001605506 0.000254148 4 6 -0.000911255 0.000346795 -0.000116878 5 6 -0.000353627 -0.000648968 -0.000121686 6 6 0.001045394 -0.001225284 0.000087661 7 1 -0.000081836 0.000100892 -0.000233118 8 1 -0.000107881 0.000159502 0.000338736 9 1 -0.000081205 0.000120967 0.000280625 10 1 -0.000123418 0.000175922 -0.000376247 11 1 -0.000040967 0.000122884 0.000022867 12 1 -0.000153706 0.000149805 -0.000062164 13 1 -0.000265370 0.000423881 -0.000009407 14 1 0.000344152 -0.000339214 -0.000007357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605506 RMS 0.000469707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345674 RMS 0.000254284 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 DE= -2.04D-04 DEPred=-2.20D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.5510D-01 3.7477D-01 Trust test= 9.28D-01 RLast= 1.25D-01 DXMaxT set to 3.90D-01 ITU= 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00235 0.02138 0.02902 0.03025 0.03364 Eigenvalues --- 0.05271 0.07962 0.09781 0.09868 0.12422 Eigenvalues --- 0.14383 0.14987 0.15797 0.15976 0.16166 Eigenvalues --- 0.20347 0.21883 0.21991 0.25361 0.30998 Eigenvalues --- 0.34497 0.35596 0.36959 0.37207 0.37230 Eigenvalues --- 0.37231 0.37405 0.40103 0.41958 0.59369 Eigenvalues --- 0.69253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.19732654D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67902 0.06994 0.25105 Iteration 1 RMS(Cart)= 0.00314418 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91573 0.00013 0.00020 -0.00062 -0.00042 2.91531 R2 2.83605 -0.00065 -0.00062 -0.00192 -0.00253 2.83351 R3 2.09933 -0.00018 -0.00001 -0.00041 -0.00043 2.09891 R4 2.09910 -0.00020 -0.00002 -0.00045 -0.00047 2.09863 R5 2.83407 -0.00003 -0.00033 0.00037 0.00004 2.83411 R6 2.09935 -0.00012 0.00009 -0.00032 -0.00024 2.09911 R7 2.09914 -0.00014 0.00008 -0.00038 -0.00030 2.09884 R8 2.53259 0.00135 0.00220 -0.00085 0.00135 2.53395 R9 2.05789 -0.00005 0.00005 -0.00055 -0.00050 2.05739 R10 2.53271 0.00098 0.00258 -0.00124 0.00133 2.53404 R11 2.05782 -0.00003 -0.00002 -0.00041 -0.00043 2.05739 R12 2.76245 0.00026 -0.00041 0.00072 0.00031 2.76275 R13 2.05408 0.00047 0.00051 0.00120 0.00171 2.05579 R14 2.05765 -0.00044 -0.00093 -0.00199 -0.00291 2.05473 A1 2.01798 0.00021 0.00031 0.00059 0.00091 2.01889 A2 1.90509 -0.00008 0.00038 -0.00036 0.00001 1.90510 A3 1.90462 -0.00008 0.00035 -0.00045 -0.00010 1.90452 A4 1.88941 0.00005 0.00045 0.00268 0.00313 1.89254 A5 1.89076 0.00004 0.00043 0.00274 0.00316 1.89393 A6 1.84855 -0.00017 -0.00218 -0.00579 -0.00797 1.84057 A7 2.01835 0.00020 0.00028 0.00009 0.00036 2.01871 A8 1.90464 -0.00005 0.00072 -0.00008 0.00064 1.90528 A9 1.90417 -0.00006 0.00068 -0.00015 0.00053 1.90470 A10 1.89059 0.00000 -0.00011 0.00183 0.00173 1.89232 A11 1.89191 0.00000 -0.00012 0.00196 0.00184 1.89375 A12 1.84652 -0.00013 -0.00165 -0.00405 -0.00570 1.84082 A13 2.15388 -0.00009 -0.00023 -0.00073 -0.00098 2.15290 A14 2.00384 -0.00017 -0.00041 -0.00024 -0.00067 2.00316 A15 2.12547 0.00026 0.00065 0.00098 0.00161 2.12708 A16 2.15336 -0.00005 -0.00001 -0.00054 -0.00056 2.15279 A17 2.00393 -0.00011 -0.00062 -0.00015 -0.00076 2.00317 A18 2.12590 0.00016 0.00061 0.00069 0.00131 2.12722 A19 2.11037 -0.00001 0.00022 0.00077 0.00099 2.11136 A20 2.13148 0.00011 0.00036 -0.00009 0.00028 2.13176 A21 2.04133 -0.00010 -0.00060 -0.00068 -0.00127 2.04006 A22 2.11221 -0.00026 -0.00059 -0.00031 -0.00086 2.11135 A23 2.13350 -0.00012 -0.00026 -0.00198 -0.00219 2.13132 A24 2.03747 0.00037 0.00070 0.00229 0.00305 2.04052 D1 -0.02170 -0.00003 0.00028 -0.00759 -0.00731 -0.02901 D2 2.11430 0.00008 0.00091 -0.00518 -0.00427 2.11003 D3 -2.15907 -0.00012 -0.00029 -0.01012 -0.01042 -2.16949 D4 2.11282 0.00013 0.00141 -0.00392 -0.00252 2.11030 D5 -2.03436 0.00024 0.00203 -0.00151 0.00052 -2.03384 D6 -0.02455 0.00003 0.00083 -0.00645 -0.00563 -0.03017 D7 -2.15765 -0.00016 -0.00079 -0.01127 -0.01206 -2.16971 D8 -0.02165 -0.00006 -0.00016 -0.00886 -0.00902 -0.03067 D9 1.98817 -0.00026 -0.00137 -0.01380 -0.01517 1.97300 D10 0.01474 0.00003 0.00059 0.00737 0.00796 0.02270 D11 -3.12581 -0.00002 -0.00080 -0.00209 -0.00289 -3.12869 D12 -2.12811 -0.00005 -0.00048 0.00534 0.00485 -2.12326 D13 1.01453 -0.00010 -0.00187 -0.00413 -0.00600 1.00853 D14 2.15804 0.00010 0.00161 0.00935 0.01096 2.16900 D15 -0.98251 0.00005 0.00023 -0.00012 0.00011 -0.98240 D16 0.01547 0.00002 0.00008 0.00466 0.00474 0.02021 D17 -3.12652 0.00000 -0.00013 0.00041 0.00029 -3.12623 D18 -2.12798 -0.00006 -0.00097 0.00327 0.00229 -2.12569 D19 1.01321 -0.00008 -0.00118 -0.00098 -0.00216 1.01105 D20 2.15934 0.00008 0.00108 0.00606 0.00714 2.16648 D21 -0.98265 0.00007 0.00087 0.00182 0.00269 -0.97996 D22 0.00084 -0.00003 -0.00180 -0.00336 -0.00515 -0.00432 D23 -3.14134 -0.00002 -0.00110 -0.00310 -0.00420 3.13764 D24 3.14132 0.00002 -0.00032 0.00675 0.00644 -3.13543 D25 -0.00086 0.00003 0.00039 0.00701 0.00740 0.00653 D26 0.00008 -0.00002 -0.00127 -0.00051 -0.00178 -0.00170 D27 3.14074 0.00001 0.00048 0.00015 0.00064 3.14138 D28 -3.14108 0.00000 -0.00105 0.00402 0.00298 -3.13811 D29 -0.00043 0.00002 0.00071 0.00469 0.00540 0.00497 D30 -0.00910 0.00003 0.00217 -0.00039 0.00178 -0.00732 D31 3.13338 0.00001 0.00049 -0.00102 -0.00052 3.13286 D32 3.13305 0.00002 0.00150 -0.00063 0.00087 3.13392 D33 -0.00766 0.00000 -0.00018 -0.00126 -0.00143 -0.00908 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.012320 0.001800 NO RMS Displacement 0.003144 0.001200 NO Predicted change in Energy=-1.163338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493560 2.317342 -0.005452 2 6 0 -1.822894 1.534523 0.000466 3 6 0 0.751969 1.482512 -0.002712 4 6 0 -1.696958 0.040408 -0.031026 5 6 0 0.740857 0.141777 -0.021042 6 6 0 -0.518834 -0.599992 -0.039938 7 1 0 -2.409296 1.818481 0.900121 8 1 0 -0.467360 2.984338 -0.893185 9 1 0 -2.437793 1.854799 -0.867225 10 1 0 -0.466200 2.994423 0.874394 11 1 0 -2.643693 -0.497090 -0.041606 12 1 0 1.681273 2.049648 0.005797 13 1 0 -0.450818 -1.684942 -0.062704 14 1 0 1.657155 -0.444629 -0.022288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542715 0.000000 3 C 1.499430 2.575391 0.000000 4 C 2.575510 1.499744 2.842132 0.000000 5 C 2.501422 2.917709 1.340906 2.439942 0.000000 6 C 2.917647 2.501671 2.439908 1.340958 1.461985 7 H 2.176918 1.110801 3.304781 2.129790 3.685558 8 H 1.110693 2.176706 2.129598 3.304838 3.209451 9 H 2.176382 1.110659 3.325742 2.130746 3.708677 10 H 1.110548 2.176162 2.130522 3.325772 3.224342 11 H 3.541950 2.191560 3.930758 1.088725 3.444380 12 H 2.191275 3.541832 1.088724 3.930757 2.127222 13 H 4.002921 3.500220 3.388666 2.128544 2.181451 14 H 3.500620 4.003536 2.129229 3.389013 1.087876 6 7 8 9 10 6 C 0.000000 7 H 3.210384 0.000000 8 H 3.684848 2.888993 0.000000 9 H 3.223787 1.767949 2.271373 0.000000 10 H 3.709258 2.271371 1.767608 2.866908 0.000000 11 H 2.127350 2.510709 4.193084 2.501085 4.215590 12 H 3.444293 4.193567 2.509669 4.215072 2.501740 13 H 1.087318 4.127546 4.742589 4.138247 4.772300 14 H 2.181599 4.744315 4.126723 4.771779 4.140018 11 12 13 14 11 H 0.000000 12 H 5.019308 0.000000 13 H 2.494020 4.300891 0.000000 14 H 4.301211 2.494551 2.446131 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.217676 0.771332 -0.008949 2 6 0 -1.217829 -0.771284 0.008591 3 6 0 0.133631 1.421015 0.004108 4 6 0 0.133774 -1.421108 -0.002793 5 6 0 1.283388 0.731022 0.003917 6 6 0 1.283486 -0.730942 -0.003964 7 1 0 -1.770184 -1.125718 0.904782 8 1 0 -1.769079 1.125649 -0.905640 9 1 0 -1.796044 -1.145162 -0.862871 10 1 0 -1.797075 1.145083 0.861640 11 1 0 0.116587 -2.509695 -0.005365 12 1 0 0.116461 2.509604 0.004222 13 1 0 2.253059 -1.223002 -0.012110 14 1 0 2.253628 1.223030 0.009885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0726333 4.9685914 2.5911932 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6270923819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000105 0.000037 -0.005468 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317112346690E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033968 0.000110003 0.000174074 2 6 -0.000159710 -0.000196502 -0.000027781 3 6 -0.000073714 0.000357399 -0.000619188 4 6 -0.000252250 0.000438961 0.000239408 5 6 0.000029950 -0.000345249 0.000104029 6 6 0.000162649 0.000084893 -0.000082119 7 1 0.000064579 -0.000081374 0.000071175 8 1 0.000063730 -0.000065919 -0.000136745 9 1 0.000042231 -0.000023976 -0.000023860 10 1 0.000002626 -0.000001532 0.000088203 11 1 -0.000018014 -0.000018513 -0.000138929 12 1 0.000046856 0.000010966 0.000284061 13 1 0.000057053 -0.000279024 0.000054104 14 1 0.000000046 0.000009867 0.000013568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619188 RMS 0.000179347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325811 RMS 0.000083248 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 DE= -7.75D-06 DEPred=-1.16D-05 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 6.5510D-01 1.1130D-01 Trust test= 6.66D-01 RLast= 3.71D-02 DXMaxT set to 3.90D-01 ITU= 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00169 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00412 0.02263 0.03007 0.03336 0.03572 Eigenvalues --- 0.05264 0.07722 0.09788 0.09978 0.12440 Eigenvalues --- 0.14578 0.14961 0.15771 0.15980 0.16222 Eigenvalues --- 0.20428 0.21925 0.21974 0.25966 0.31322 Eigenvalues --- 0.35046 0.35623 0.36971 0.37224 0.37230 Eigenvalues --- 0.37232 0.37371 0.39986 0.41665 0.61163 Eigenvalues --- 0.71904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.68333476D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58388 0.25584 0.03099 0.12928 Iteration 1 RMS(Cart)= 0.00639222 RMS(Int)= 0.00005740 Iteration 2 RMS(Cart)= 0.00004892 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91531 0.00012 0.00027 0.00042 0.00069 2.91600 R2 2.83351 -0.00004 0.00072 -0.00298 -0.00224 2.83127 R3 2.09891 0.00007 0.00017 -0.00055 -0.00037 2.09853 R4 2.09863 0.00007 0.00019 -0.00061 -0.00042 2.09821 R5 2.83411 -0.00022 -0.00018 -0.00009 -0.00029 2.83381 R6 2.09911 0.00000 0.00015 -0.00053 -0.00039 2.09872 R7 2.09884 -0.00001 0.00017 -0.00063 -0.00046 2.09838 R8 2.53395 0.00033 0.00054 -0.00075 -0.00019 2.53375 R9 2.05739 0.00005 0.00024 -0.00069 -0.00046 2.05694 R10 2.53404 0.00031 0.00075 -0.00012 0.00061 2.53465 R11 2.05739 0.00003 0.00017 -0.00053 -0.00036 2.05704 R12 2.76275 0.00001 -0.00033 0.00050 0.00017 2.76293 R13 2.05579 -0.00001 -0.00046 0.00167 0.00121 2.05700 R14 2.05473 0.00028 0.00076 -0.00222 -0.00146 2.05327 A1 2.01889 0.00001 -0.00022 0.00078 0.00059 2.01948 A2 1.90510 0.00003 0.00019 -0.00079 -0.00060 1.90450 A3 1.90452 -0.00003 0.00023 -0.00108 -0.00087 1.90365 A4 1.89254 -0.00007 -0.00109 0.00331 0.00222 1.89475 A5 1.89393 0.00000 -0.00112 0.00411 0.00298 1.89691 A6 1.84057 0.00006 0.00224 -0.00710 -0.00486 1.83571 A7 2.01871 0.00005 -0.00001 -0.00002 -0.00003 2.01868 A8 1.90528 0.00000 0.00010 -0.00042 -0.00032 1.90496 A9 1.90470 -0.00003 0.00013 -0.00064 -0.00051 1.90419 A10 1.89232 -0.00006 -0.00078 0.00235 0.00157 1.89388 A11 1.89375 -0.00001 -0.00084 0.00307 0.00223 1.89598 A12 1.84082 0.00006 0.00155 -0.00480 -0.00325 1.83757 A13 2.15290 -0.00001 0.00030 -0.00079 -0.00058 2.15233 A14 2.00316 0.00002 0.00007 -0.00032 -0.00040 2.00276 A15 2.12708 -0.00001 -0.00035 0.00134 0.00085 2.12792 A16 2.15279 0.00003 0.00023 -0.00075 -0.00055 2.15224 A17 2.00317 -0.00001 0.00000 0.00002 0.00003 2.00320 A18 2.12722 -0.00003 -0.00023 0.00075 0.00053 2.12774 A19 2.11136 -0.00004 -0.00030 0.00110 0.00082 2.11219 A20 2.13176 0.00001 0.00006 -0.00016 -0.00010 2.13166 A21 2.04006 0.00003 0.00023 -0.00094 -0.00073 2.03933 A22 2.11135 -0.00004 0.00006 -0.00053 -0.00047 2.11088 A23 2.13132 0.00006 0.00079 -0.00269 -0.00188 2.12944 A24 2.04052 -0.00002 -0.00092 0.00323 0.00233 2.04285 D1 -0.02901 0.00002 0.00316 -0.00890 -0.00575 -0.03476 D2 2.11003 -0.00002 0.00220 -0.00614 -0.00395 2.10608 D3 -2.16949 0.00003 0.00417 -0.01244 -0.00826 -2.17776 D4 2.11030 -0.00004 0.00171 -0.00458 -0.00287 2.10744 D5 -2.03384 -0.00008 0.00076 -0.00182 -0.00107 -2.03490 D6 -0.03017 -0.00003 0.00273 -0.00812 -0.00538 -0.03556 D7 -2.16971 0.00003 0.00461 -0.01404 -0.00943 -2.17914 D8 -0.03067 -0.00001 0.00365 -0.01129 -0.00763 -0.03830 D9 1.97300 0.00004 0.00563 -0.01758 -0.01195 1.96105 D10 0.02270 -0.00005 -0.00306 -0.00039 -0.00345 0.01925 D11 -3.12869 0.00011 0.00076 0.02530 0.02606 -3.10264 D12 -2.12326 -0.00005 -0.00230 -0.00253 -0.00483 -2.12809 D13 1.00853 0.00011 0.00152 0.02317 0.02468 1.03321 D14 2.16900 -0.00008 -0.00380 0.00198 -0.00181 2.16719 D15 -0.98240 0.00008 0.00002 0.02768 0.02770 -0.95470 D16 0.02021 0.00000 -0.00193 0.01030 0.00837 0.02858 D17 -3.12623 0.00004 -0.00030 0.01288 0.01259 -3.11365 D18 -2.12569 0.00001 -0.00144 0.00901 0.00757 -2.11812 D19 1.01105 0.00005 0.00019 0.01160 0.01179 1.02284 D20 2.16648 -0.00002 -0.00243 0.01186 0.00943 2.17591 D21 -0.97996 0.00003 -0.00080 0.01444 0.01365 -0.96632 D22 -0.00432 0.00005 0.00138 0.00929 0.01068 0.00636 D23 3.13764 0.00007 0.00122 0.01299 0.01422 -3.13133 D24 -3.13543 -0.00012 -0.00270 -0.01818 -0.02089 3.12687 D25 0.00653 -0.00010 -0.00287 -0.01448 -0.01735 -0.01082 D26 -0.00170 0.00000 0.00020 -0.00197 -0.00177 -0.00347 D27 3.14138 -0.00003 -0.00026 -0.01000 -0.01025 3.13113 D28 -3.13811 -0.00005 -0.00155 -0.00473 -0.00628 3.13880 D29 0.00497 -0.00008 -0.00201 -0.01276 -0.01476 -0.00979 D30 -0.00732 -0.00002 0.00018 -0.00836 -0.00819 -0.01551 D31 3.13286 0.00001 0.00061 -0.00073 -0.00012 3.13274 D32 3.13392 -0.00004 0.00033 -0.01187 -0.01155 3.12237 D33 -0.00908 -0.00001 0.00076 -0.00424 -0.00347 -0.01256 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.022802 0.001800 NO RMS Displacement 0.006393 0.001200 NO Predicted change in Energy=-8.356387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492518 2.316251 -0.010038 2 6 0 -1.822261 1.533500 0.003385 3 6 0 0.752376 1.482601 -0.011112 4 6 0 -1.696861 0.039615 -0.033358 5 6 0 0.740951 0.141897 -0.022780 6 6 0 -0.518332 -0.600700 -0.043399 7 1 0 -2.402438 1.816528 0.907108 8 1 0 -0.472033 2.983283 -0.897645 9 1 0 -2.443993 1.858588 -0.857304 10 1 0 -0.463678 2.997473 0.866278 11 1 0 -2.643593 -0.497321 -0.050973 12 1 0 1.680815 2.050014 0.017863 13 1 0 -0.452214 -1.685094 -0.060551 14 1 0 1.657629 -0.445035 -0.013874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543080 0.000000 3 C 1.498244 2.575181 0.000000 4 C 2.575666 1.499589 2.842792 0.000000 5 C 2.499885 2.916728 1.340803 2.439979 0.000000 6 C 2.917256 2.501446 2.440468 1.341281 1.462077 7 H 2.176849 1.110597 3.302648 2.130665 3.681029 8 H 1.110495 2.176429 2.130063 3.303389 3.210949 9 H 2.176136 1.110413 3.327789 2.132078 3.713129 10 H 1.110326 2.175672 2.131534 3.328515 3.224263 11 H 3.541890 2.191295 3.931194 1.088537 3.444493 12 H 2.189757 3.540980 1.088483 3.931033 2.127418 13 H 4.001867 3.498638 3.389362 2.127089 2.182422 14 H 3.499692 4.003066 2.129617 3.389376 1.088516 6 7 8 9 10 6 C 0.000000 7 H 3.208786 0.000000 8 H 3.684674 2.888757 0.000000 9 H 3.227803 1.765402 2.270505 0.000000 10 H 3.711785 2.270482 1.764000 2.861720 0.000000 11 H 2.127788 2.515943 4.188929 2.498062 4.219830 12 H 3.444748 4.185478 2.518710 4.220971 2.493258 13 H 1.086543 4.123238 4.742876 4.142425 4.773424 14 H 2.181722 4.737829 4.131571 4.779263 4.138293 11 12 13 14 11 H 0.000000 12 H 5.019378 0.000000 13 H 2.492598 4.301976 0.000000 14 H 4.301701 2.495358 2.447727 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.221843 0.763371 -0.011224 2 6 0 -1.211951 -0.779490 0.012804 3 6 0 0.123758 1.422155 -0.001341 4 6 0 0.143595 -1.420566 -0.004032 5 6 0 1.277878 0.739716 0.004871 6 6 0 1.288772 -0.722282 -0.005685 7 1 0 -1.758172 -1.133285 0.912747 8 1 0 -1.778373 1.109630 -0.907649 9 1 0 -1.795160 -1.160132 -0.852063 10 1 0 -1.806690 1.135968 0.855927 11 1 0 0.133341 -2.509006 -0.014365 12 1 0 0.098342 2.510133 0.019947 13 1 0 2.260144 -1.209115 -0.008384 14 1 0 2.245309 1.238384 0.021485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0716415 4.9707622 2.5913217 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6316229815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000206 -0.000153 -0.003390 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317330635955E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905270 0.000662536 -0.000510554 2 6 -0.000069020 0.000074845 -0.000155601 3 6 0.000117300 0.000142519 0.001754495 4 6 0.000038974 0.000549271 -0.000206967 5 6 0.000340264 -0.000900762 -0.000064279 6 6 -0.000298028 0.000679538 0.000328955 7 1 0.000079869 -0.000267706 0.000295262 8 1 0.000169809 -0.000134685 -0.000461506 9 1 0.000057429 -0.000142658 -0.000244133 10 1 0.000191486 -0.000140625 0.000386005 11 1 -0.000054976 -0.000092372 0.000156607 12 1 0.000255520 0.000005970 -0.000734533 13 1 0.000309602 -0.000625850 -0.000320223 14 1 -0.000232958 0.000189979 -0.000223528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754495 RMS 0.000454800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648507 RMS 0.000202224 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 DE= 2.18D-05 DEPred=-8.36D-06 R=-2.61D+00 Trust test=-2.61D+00 RLast= 7.04D-02 DXMaxT set to 1.95D-01 ITU= -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00230 0.00230 0.00231 0.00250 Eigenvalues --- 0.01720 0.02386 0.02997 0.03358 0.03697 Eigenvalues --- 0.05262 0.07246 0.09797 0.09974 0.12459 Eigenvalues --- 0.14510 0.15073 0.15817 0.15986 0.16510 Eigenvalues --- 0.20369 0.21958 0.21973 0.26077 0.31411 Eigenvalues --- 0.35435 0.35566 0.36962 0.37230 0.37231 Eigenvalues --- 0.37272 0.37420 0.39888 0.41501 0.62490 Eigenvalues --- 0.72758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.04677966D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18755 0.58003 0.17058 0.01515 0.04669 Iteration 1 RMS(Cart)= 0.00405033 RMS(Int)= 0.00002901 Iteration 2 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91600 0.00000 -0.00042 0.00066 0.00023 2.91623 R2 2.83127 0.00057 0.00230 -0.00069 0.00161 2.83288 R3 2.09853 0.00029 0.00040 -0.00003 0.00037 2.09890 R4 2.09821 0.00022 0.00045 -0.00008 0.00036 2.09858 R5 2.83381 -0.00024 0.00017 -0.00057 -0.00040 2.83341 R6 2.09872 0.00013 0.00038 -0.00018 0.00020 2.09893 R7 2.09838 0.00012 0.00046 -0.00024 0.00023 2.09860 R8 2.53375 0.00044 0.00027 0.00003 0.00029 2.53405 R9 2.05694 0.00020 0.00049 -0.00009 0.00040 2.05734 R10 2.53465 0.00010 -0.00032 0.00007 -0.00025 2.53440 R11 2.05704 0.00009 0.00038 -0.00009 0.00030 2.05733 R12 2.76293 -0.00015 -0.00029 0.00007 -0.00022 2.76270 R13 2.05700 -0.00030 -0.00128 0.00032 -0.00096 2.05603 R14 2.05327 0.00065 0.00169 0.00013 0.00182 2.05509 A1 2.01948 -0.00012 -0.00063 0.00000 -0.00063 2.01885 A2 1.90450 0.00005 0.00056 -0.00037 0.00019 1.90469 A3 1.90365 0.00015 0.00079 -0.00049 0.00030 1.90395 A4 1.89475 -0.00005 -0.00244 0.00049 -0.00195 1.89280 A5 1.89691 -0.00018 -0.00307 0.00087 -0.00220 1.89471 A6 1.83571 0.00019 0.00538 -0.00055 0.00483 1.84054 A7 2.01868 0.00005 -0.00001 -0.00005 -0.00006 2.01862 A8 1.90496 0.00005 0.00024 -0.00035 -0.00010 1.90486 A9 1.90419 0.00003 0.00042 -0.00055 -0.00013 1.90406 A10 1.89388 -0.00014 -0.00169 0.00036 -0.00133 1.89255 A11 1.89598 -0.00015 -0.00225 0.00077 -0.00148 1.89449 A12 1.83757 0.00017 0.00365 -0.00018 0.00346 1.84103 A13 2.15233 -0.00001 0.00065 -0.00018 0.00049 2.15282 A14 2.00276 0.00015 0.00040 0.00006 0.00048 2.00324 A15 2.12792 -0.00013 -0.00094 0.00012 -0.00080 2.12712 A16 2.15224 0.00017 0.00057 -0.00005 0.00053 2.15277 A17 2.00320 -0.00003 0.00003 0.00019 0.00022 2.00342 A18 2.12774 -0.00013 -0.00062 -0.00014 -0.00076 2.12699 A19 2.11219 -0.00015 -0.00086 0.00015 -0.00072 2.11147 A20 2.13166 0.00004 0.00009 -0.00010 -0.00004 2.13162 A21 2.03933 0.00011 0.00077 -0.00002 0.00073 2.04006 A22 2.11088 0.00007 0.00047 -0.00012 0.00037 2.11125 A23 2.12944 0.00024 0.00198 -0.00052 0.00147 2.13090 A24 2.04285 -0.00031 -0.00247 0.00064 -0.00182 2.04103 D1 -0.03476 -0.00009 0.00643 -0.00756 -0.00112 -0.03588 D2 2.10608 -0.00020 0.00439 -0.00740 -0.00301 2.10308 D3 -2.17776 0.00004 0.00908 -0.00810 0.00099 -2.17677 D4 2.10744 -0.00021 0.00320 -0.00720 -0.00400 2.10344 D5 -2.03490 -0.00032 0.00115 -0.00704 -0.00589 -2.04079 D6 -0.03556 -0.00008 0.00585 -0.00775 -0.00189 -0.03745 D7 -2.17914 0.00012 0.01032 -0.00831 0.00201 -2.17714 D8 -0.03830 0.00001 0.00828 -0.00816 0.00012 -0.03818 D9 1.96105 0.00025 0.01297 -0.00886 0.00411 1.96516 D10 0.01925 0.00019 0.00109 0.00518 0.00627 0.02552 D11 -3.10264 -0.00029 -0.02063 0.00555 -0.01508 -3.11772 D12 -2.12809 0.00025 0.00272 0.00528 0.00800 -2.12009 D13 1.03321 -0.00022 -0.01900 0.00565 -0.01335 1.01986 D14 2.16719 0.00015 -0.00075 0.00522 0.00447 2.17166 D15 -0.95470 -0.00032 -0.02247 0.00559 -0.01688 -0.97158 D16 0.02858 -0.00002 -0.00788 0.00266 -0.00522 0.02336 D17 -3.11365 0.00000 -0.01027 0.00959 -0.00067 -3.11432 D18 -2.11812 -0.00001 -0.00687 0.00287 -0.00399 -2.12211 D19 1.02284 0.00001 -0.00925 0.00981 0.00056 1.02340 D20 2.17591 -0.00006 -0.00911 0.00251 -0.00660 2.16930 D21 -0.96632 -0.00004 -0.01150 0.00944 -0.00206 -0.96837 D22 0.00636 -0.00016 -0.00788 0.00261 -0.00527 0.00109 D23 -3.13133 -0.00034 -0.01079 -0.00791 -0.01870 3.13316 D24 3.12687 0.00035 0.01535 0.00222 0.01757 -3.13874 D25 -0.01082 0.00017 0.01244 -0.00830 0.00414 -0.00668 D26 -0.00347 0.00006 0.00157 0.00525 0.00682 0.00335 D27 3.13113 0.00023 0.00837 0.00391 0.01228 -3.13978 D28 3.13880 0.00004 0.00412 -0.00217 0.00196 3.14076 D29 -0.00979 0.00021 0.01092 -0.00351 0.00742 -0.00237 D30 -0.01551 0.00003 0.00673 -0.00821 -0.00148 -0.01699 D31 3.13274 -0.00013 0.00025 -0.00692 -0.00668 3.12606 D32 3.12237 0.00020 0.00949 0.00178 0.01127 3.13365 D33 -0.01256 0.00003 0.00301 0.00306 0.00607 -0.00648 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.015910 0.001800 NO RMS Displacement 0.004051 0.001200 NO Predicted change in Energy=-2.565895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493262 2.317269 -0.008258 2 6 0 -1.822974 1.534191 0.003284 3 6 0 0.751996 1.482651 -0.002693 4 6 0 -1.697085 0.040478 -0.029922 5 6 0 0.740792 0.141818 -0.017247 6 6 0 -0.518781 -0.599951 -0.041301 7 1 0 -2.404734 1.817665 0.905981 8 1 0 -0.468561 2.979525 -0.899572 9 1 0 -2.441516 1.855846 -0.861139 10 1 0 -0.465706 2.999084 0.867882 11 1 0 -2.643640 -0.497063 -0.048265 12 1 0 1.681243 2.049682 0.012631 13 1 0 -0.451185 -1.685046 -0.067156 14 1 0 1.657262 -0.444550 -0.020624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543204 0.000000 3 C 1.499094 2.575492 0.000000 4 C 2.575545 1.499376 2.842288 0.000000 5 C 2.501111 2.917536 1.340959 2.440015 0.000000 6 C 2.917519 2.501494 2.439999 1.341148 1.461959 7 H 2.176961 1.110705 3.301948 2.129572 3.681731 8 H 1.110691 2.176827 2.129503 3.302054 3.208366 9 H 2.176238 1.110532 3.327870 2.130883 3.711756 10 H 1.110519 2.176148 2.130790 3.328017 3.225377 11 H 3.542060 2.191379 3.930863 1.088694 3.444345 12 H 2.191007 3.541943 1.088697 3.930879 2.127272 13 H 4.002969 3.500036 3.389115 2.128635 2.181910 14 H 3.500364 4.003502 2.129303 3.389245 1.088006 6 7 8 9 10 6 C 0.000000 7 H 3.209210 0.000000 8 H 3.681277 2.891143 0.000000 9 H 3.224901 1.767915 2.270833 0.000000 10 H 3.712477 2.270910 1.767564 2.863622 0.000000 11 H 2.127360 2.515080 4.188359 2.497558 4.219688 12 H 3.444354 4.188928 2.513638 4.218790 2.498441 13 H 1.087505 4.127025 4.738295 4.138809 4.776566 14 H 2.181683 4.740889 4.125040 4.774753 4.141866 11 12 13 14 11 H 0.000000 12 H 5.019386 0.000000 13 H 2.493696 4.301373 0.000000 14 H 4.301312 2.494569 2.446742 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.217850 0.770883 -0.012031 2 6 0 -1.217220 -0.772143 0.011455 3 6 0 0.132768 1.421172 0.003393 4 6 0 0.134369 -1.421110 -0.001832 5 6 0 1.282882 0.731682 0.006851 6 6 0 1.283862 -0.730221 -0.005885 7 1 0 -1.766441 -1.122901 0.910894 8 1 0 -1.766285 1.121002 -0.912181 9 1 0 -1.798518 -1.148920 -0.856539 10 1 0 -1.801179 1.147051 0.854847 11 1 0 0.117965 -2.509633 -0.011937 12 1 0 0.115013 2.509703 0.010100 13 1 0 2.253637 -1.222233 -0.017245 14 1 0 2.252944 1.224353 0.010356 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0719908 4.9693109 2.5912944 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6275325315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000017 0.000163 0.003126 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317107417969E-01 A.U. after 12 cycles NFock= 11 Conv=0.14D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337444 0.000120735 0.000084666 2 6 0.000079386 0.000108284 0.000162338 3 6 0.000018288 0.000209248 0.000192242 4 6 -0.000035387 0.000180712 -0.000550810 5 6 0.000101484 -0.000364969 -0.000766479 6 6 -0.000037994 0.000101408 0.000404351 7 1 0.000013296 -0.000086638 0.000115273 8 1 0.000104808 -0.000067991 -0.000148984 9 1 -0.000004807 -0.000044671 -0.000048650 10 1 0.000030101 -0.000005124 0.000083344 11 1 -0.000040201 -0.000031381 0.000148253 12 1 0.000073235 0.000012385 -0.000008252 13 1 0.000093031 -0.000167004 0.000015419 14 1 -0.000057797 0.000035005 0.000317289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766479 RMS 0.000203997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276763 RMS 0.000077775 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 DE= -2.23D-05 DEPred=-2.57D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 3.2755D-01 1.4160D-01 Trust test= 8.70D-01 RLast= 4.72D-02 DXMaxT set to 1.95D-01 ITU= 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00051 0.00230 0.00230 0.00232 0.01536 Eigenvalues --- 0.02408 0.02744 0.03010 0.03408 0.03965 Eigenvalues --- 0.05262 0.08162 0.09796 0.10058 0.12500 Eigenvalues --- 0.14814 0.15206 0.15860 0.15989 0.17908 Eigenvalues --- 0.20351 0.21964 0.22077 0.26084 0.31670 Eigenvalues --- 0.35501 0.36068 0.36930 0.37203 0.37231 Eigenvalues --- 0.37238 0.37366 0.39756 0.41654 0.61158 Eigenvalues --- 0.72909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.50904698D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34509 0.13231 0.50501 0.01699 0.00061 Iteration 1 RMS(Cart)= 0.00450719 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91623 -0.00007 -0.00051 0.00118 0.00068 2.91691 R2 2.83288 0.00014 0.00017 -0.00038 -0.00022 2.83266 R3 2.09890 0.00008 -0.00004 0.00001 -0.00003 2.09888 R4 2.09858 0.00006 -0.00001 -0.00008 -0.00010 2.09848 R5 2.83341 -0.00002 0.00042 -0.00103 -0.00062 2.83279 R6 2.09893 0.00006 0.00007 -0.00028 -0.00021 2.09872 R7 2.09860 0.00003 0.00010 -0.00039 -0.00029 2.09831 R8 2.53405 0.00028 -0.00011 0.00021 0.00010 2.53415 R9 2.05734 0.00007 -0.00002 -0.00008 -0.00010 2.05724 R10 2.53440 0.00011 -0.00018 0.00004 -0.00013 2.53427 R11 2.05733 0.00005 0.00000 -0.00011 -0.00011 2.05722 R12 2.76270 -0.00003 0.00005 -0.00008 -0.00003 2.76268 R13 2.05603 -0.00007 -0.00003 0.00031 0.00028 2.05631 R14 2.05509 0.00017 -0.00038 0.00060 0.00022 2.05531 A1 2.01885 -0.00002 0.00009 -0.00020 -0.00013 2.01872 A2 1.90469 0.00006 0.00019 -0.00061 -0.00042 1.90427 A3 1.90395 0.00001 0.00026 -0.00089 -0.00063 1.90332 A4 1.89280 -0.00008 0.00007 0.00042 0.00049 1.89330 A5 1.89471 -0.00002 -0.00017 0.00114 0.00097 1.89569 A6 1.84054 0.00005 -0.00049 0.00019 -0.00030 1.84024 A7 2.01862 0.00004 0.00005 -0.00015 -0.00012 2.01851 A8 1.90486 0.00001 0.00022 -0.00072 -0.00050 1.90436 A9 1.90406 0.00002 0.00034 -0.00103 -0.00068 1.90338 A10 1.89255 -0.00006 0.00003 0.00038 0.00041 1.89296 A11 1.89449 -0.00006 -0.00022 0.00109 0.00087 1.89536 A12 1.84103 0.00005 -0.00047 0.00052 0.00005 1.84108 A13 2.15282 -0.00001 -0.00001 -0.00023 -0.00023 2.15259 A14 2.00324 0.00003 -0.00009 0.00024 0.00017 2.00341 A15 2.12712 -0.00002 0.00005 -0.00001 0.00006 2.12718 A16 2.15277 0.00005 -0.00005 0.00006 0.00001 2.15278 A17 2.00342 -0.00002 -0.00015 0.00043 0.00028 2.00371 A18 2.12699 -0.00003 0.00020 -0.00049 -0.00029 2.12670 A19 2.11147 -0.00005 0.00003 0.00008 0.00010 2.11157 A20 2.13162 0.00002 0.00008 -0.00020 -0.00012 2.13150 A21 2.04006 0.00003 -0.00008 0.00012 0.00005 2.04011 A22 2.11125 -0.00001 0.00002 0.00000 0.00002 2.11127 A23 2.13090 0.00009 0.00006 -0.00065 -0.00059 2.13031 A24 2.04103 -0.00008 -0.00008 0.00065 0.00057 2.04160 D1 -0.03588 -0.00001 0.00387 -0.01430 -0.01043 -0.04631 D2 2.10308 -0.00005 0.00411 -0.01448 -0.01037 2.09271 D3 -2.17677 0.00002 0.00386 -0.01481 -0.01095 -2.18772 D4 2.10344 -0.00007 0.00417 -0.01437 -0.01020 2.09324 D5 -2.04079 -0.00011 0.00441 -0.01455 -0.01014 -2.05093 D6 -0.03745 -0.00004 0.00416 -0.01488 -0.01072 -0.04817 D7 -2.17714 0.00002 0.00383 -0.01496 -0.01113 -2.18827 D8 -0.03818 -0.00001 0.00407 -0.01514 -0.01107 -0.04925 D9 1.96516 0.00006 0.00382 -0.01547 -0.01165 1.95351 D10 0.02552 0.00001 -0.00243 0.01063 0.00820 0.03372 D11 -3.11772 0.00003 -0.00368 0.00895 0.00527 -3.11246 D12 -2.12009 0.00000 -0.00280 0.01125 0.00845 -2.11164 D13 1.01986 0.00002 -0.00405 0.00957 0.00552 1.02538 D14 2.17166 0.00000 -0.00217 0.01022 0.00805 2.17971 D15 -0.97158 0.00001 -0.00342 0.00854 0.00512 -0.96646 D16 0.02336 0.00007 -0.00104 0.01020 0.00917 0.03252 D17 -3.11432 -0.00007 -0.00613 0.00968 0.00355 -3.11077 D18 -2.12211 0.00007 -0.00138 0.01096 0.00958 -2.11253 D19 1.02340 -0.00007 -0.00648 0.01044 0.00396 1.02736 D20 2.16930 0.00008 -0.00073 0.00959 0.00887 2.17817 D21 -0.96837 -0.00006 -0.00582 0.00907 0.00325 -0.96512 D22 0.00109 -0.00007 -0.00206 -0.00128 -0.00334 -0.00225 D23 3.13316 0.00017 0.00489 -0.00103 0.00385 3.13701 D24 -3.13874 -0.00009 -0.00072 0.00052 -0.00020 -3.13894 D25 -0.00668 0.00016 0.00622 0.00077 0.00699 0.00031 D26 0.00335 -0.00013 -0.00353 -0.00082 -0.00435 -0.00100 D27 -3.13978 -0.00010 -0.00267 -0.00163 -0.00430 3.13911 D28 3.14076 0.00002 0.00192 -0.00026 0.00165 -3.14077 D29 -0.00237 0.00005 0.00278 -0.00107 0.00170 -0.00067 D30 -0.01699 0.00013 0.00524 -0.00419 0.00105 -0.01594 D31 3.12606 0.00011 0.00443 -0.00342 0.00100 3.12706 D32 3.13365 -0.00010 -0.00135 -0.00442 -0.00578 3.12787 D33 -0.00648 -0.00013 -0.00217 -0.00365 -0.00582 -0.01231 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013281 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-4.051972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493054 2.317216 -0.010580 2 6 0 -1.822953 1.533830 0.005493 3 6 0 0.752130 1.482733 -0.000821 4 6 0 -1.697031 0.040596 -0.033796 5 6 0 0.740768 0.141870 -0.017350 6 6 0 -0.518788 -0.599822 -0.043738 7 1 0 -2.399292 1.814371 0.912438 8 1 0 -0.469191 2.974686 -0.905436 9 1 0 -2.445879 1.859388 -0.854110 10 1 0 -0.466339 3.004006 0.861627 11 1 0 -2.643373 -0.497196 -0.052361 12 1 0 1.681357 2.049647 0.016437 13 1 0 -0.451815 -1.685059 -0.070151 14 1 0 1.657308 -0.444666 -0.014053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543561 0.000000 3 C 1.498980 2.575597 0.000000 4 C 2.575480 1.499049 2.842400 0.000000 5 C 2.500898 2.917317 1.341013 2.439957 0.000000 6 C 2.917339 2.501147 2.440104 1.341078 1.461946 7 H 2.176822 1.110594 3.297800 2.129509 3.677192 8 H 1.110677 2.176816 2.129759 3.297913 3.205861 9 H 2.175930 1.110379 3.331251 2.131125 3.715475 10 H 1.110469 2.175957 2.131374 3.331395 3.228240 11 H 3.542108 2.191233 3.930931 1.088635 3.444131 12 H 2.190978 3.542086 1.088646 3.930943 2.127312 13 H 4.002930 3.499569 3.389572 2.128325 2.182364 14 H 3.500295 4.003379 2.129411 3.389315 1.088155 6 7 8 9 10 6 C 0.000000 7 H 3.206071 0.000000 8 H 3.677239 2.894181 0.000000 9 H 3.227708 1.767736 2.270202 0.000000 10 H 3.716183 2.270269 1.767309 2.858756 0.000000 11 H 2.127079 2.516695 4.184348 2.497058 4.222945 12 H 3.444407 4.184479 2.516029 4.222336 2.497548 13 H 1.087622 4.123609 4.734049 4.141737 4.780769 14 H 2.181822 4.734727 4.124140 4.780220 4.143674 11 12 13 14 11 H 0.000000 12 H 5.019405 0.000000 13 H 2.492842 4.301853 0.000000 14 H 4.301172 2.494615 2.447472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.218426 0.769827 -0.014780 2 6 0 -1.216230 -0.773453 0.014622 3 6 0 0.131376 1.421441 0.004550 4 6 0 0.135643 -1.420943 -0.003879 5 6 0 1.282105 0.732868 0.006903 6 6 0 1.284430 -0.729012 -0.006860 7 1 0 -1.760093 -1.120697 0.918532 8 1 0 -1.763249 1.115451 -0.918835 9 1 0 -1.802622 -1.153316 -0.848391 10 1 0 -1.806970 1.147981 0.847633 11 1 0 0.120592 -2.509435 -0.013232 12 1 0 0.112666 2.509899 0.012218 13 1 0 2.254483 -1.220736 -0.018123 14 1 0 2.251808 1.226484 0.016856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0716402 4.9700369 2.5914684 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6292649676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000024 -0.000473 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317050298641E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559783 0.000103235 0.000082518 2 6 0.000270998 0.000392377 0.000003813 3 6 -0.000000390 0.000145410 -0.000070839 4 6 -0.000112097 0.000091764 -0.000148740 5 6 0.000178340 -0.000388727 -0.000193497 6 6 0.000044638 0.000000866 0.000197582 7 1 -0.000039791 -0.000144521 0.000176180 8 1 0.000171153 -0.000089947 -0.000179259 9 1 -0.000070031 -0.000046324 -0.000088110 10 1 0.000088838 -0.000016909 0.000089575 11 1 -0.000094454 -0.000032921 0.000023792 12 1 0.000088365 0.000020651 0.000064812 13 1 0.000158562 -0.000108434 -0.000043376 14 1 -0.000124350 0.000073479 0.000085550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559783 RMS 0.000164238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259931 RMS 0.000082512 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 18 DE= -5.71D-06 DEPred=-4.05D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 3.2755D-01 1.2779D-01 Trust test= 1.41D+00 RLast= 4.26D-02 DXMaxT set to 1.95D-01 ITU= 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00230 0.00232 0.00253 0.01741 Eigenvalues --- 0.02412 0.02709 0.03009 0.03400 0.03692 Eigenvalues --- 0.05278 0.09568 0.09834 0.10862 0.12494 Eigenvalues --- 0.15066 0.15572 0.15921 0.15991 0.18209 Eigenvalues --- 0.20318 0.21973 0.22080 0.28489 0.31574 Eigenvalues --- 0.34722 0.35682 0.36966 0.37211 0.37233 Eigenvalues --- 0.37310 0.38013 0.40259 0.42722 0.62469 Eigenvalues --- 0.71521 Eigenvalue 1 is 8.87D-05 Eigenvector: D9 D8 D7 D3 D6 1 -0.28181 -0.27052 -0.27006 -0.26634 -0.26330 D2 D1 D5 D4 D18 1 -0.25505 -0.25459 -0.25201 -0.25155 0.19800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.54699586D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.76824 0.47707 0.42517 1.76248 0.10351 Iteration 1 RMS(Cart)= 0.01054374 RMS(Int)= 0.00005784 Iteration 2 RMS(Cart)= 0.00007023 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91691 -0.00016 -0.00365 0.00559 0.00194 2.91885 R2 2.83266 0.00016 0.00136 -0.00175 -0.00039 2.83227 R3 2.09888 0.00009 -0.00003 0.00030 0.00026 2.09914 R4 2.09848 0.00006 0.00026 -0.00015 0.00011 2.09859 R5 2.83279 0.00014 0.00318 -0.00516 -0.00198 2.83081 R6 2.09872 0.00013 0.00085 -0.00119 -0.00033 2.09838 R7 2.09831 0.00009 0.00118 -0.00170 -0.00052 2.09780 R8 2.53415 0.00023 -0.00073 0.00096 0.00022 2.53436 R9 2.05724 0.00009 0.00024 -0.00028 -0.00004 2.05720 R10 2.53427 0.00026 -0.00034 0.00011 -0.00022 2.53405 R11 2.05722 0.00010 0.00033 -0.00043 -0.00010 2.05713 R12 2.76268 -0.00006 0.00022 -0.00035 -0.00013 2.76255 R13 2.05631 -0.00014 -0.00100 0.00163 0.00062 2.05694 R14 2.05531 0.00012 -0.00174 0.00297 0.00123 2.05654 A1 2.01872 0.00001 0.00060 -0.00128 -0.00068 2.01805 A2 1.90427 0.00010 0.00185 -0.00256 -0.00071 1.90356 A3 1.90332 0.00005 0.00267 -0.00384 -0.00117 1.90216 A4 1.89330 -0.00013 -0.00136 0.00202 0.00066 1.89395 A5 1.89569 -0.00007 -0.00355 0.00539 0.00183 1.89752 A6 1.84024 0.00006 -0.00034 0.00048 0.00015 1.84039 A7 2.01851 0.00001 0.00047 -0.00081 -0.00032 2.01818 A8 1.90436 0.00008 0.00214 -0.00302 -0.00088 1.90348 A9 1.90338 0.00004 0.00308 -0.00447 -0.00139 1.90199 A10 1.89296 -0.00011 -0.00118 0.00160 0.00042 1.89338 A11 1.89536 -0.00006 -0.00334 0.00489 0.00154 1.89690 A12 1.84108 0.00004 -0.00141 0.00216 0.00076 1.84183 A13 2.15259 0.00004 0.00069 -0.00123 -0.00050 2.15209 A14 2.00341 0.00001 -0.00075 0.00117 0.00047 2.00388 A15 2.12718 -0.00005 -0.00007 0.00002 -0.00002 2.12717 A16 2.15278 0.00002 -0.00016 0.00041 0.00027 2.15305 A17 2.00371 -0.00003 -0.00128 0.00171 0.00043 2.00414 A18 2.12670 0.00001 0.00141 -0.00212 -0.00071 2.12599 A19 2.11157 -0.00005 -0.00027 0.00054 0.00028 2.11185 A20 2.13150 0.00003 0.00057 -0.00095 -0.00038 2.13112 A21 2.04011 0.00002 -0.00032 0.00041 0.00009 2.04021 A22 2.11127 -0.00002 0.00006 -0.00029 -0.00022 2.11105 A23 2.13031 0.00017 0.00202 -0.00290 -0.00089 2.12942 A24 2.04160 -0.00014 -0.00209 0.00319 0.00110 2.04270 D1 -0.04631 -0.00001 0.04292 -0.06667 -0.02375 -0.07006 D2 2.09271 -0.00007 0.04339 -0.06752 -0.02412 2.06859 D3 -2.18772 0.00003 0.04455 -0.06900 -0.02445 -2.21217 D4 2.09324 -0.00010 0.04301 -0.06694 -0.02392 2.06932 D5 -2.05093 -0.00017 0.04349 -0.06779 -0.02430 -2.07523 D6 -0.04817 -0.00006 0.04465 -0.06927 -0.02463 -0.07280 D7 -2.18827 0.00005 0.04507 -0.06982 -0.02475 -2.21302 D8 -0.04925 -0.00002 0.04554 -0.07067 -0.02513 -0.07438 D9 1.95351 0.00009 0.04670 -0.07216 -0.02546 1.92805 D10 0.03372 0.00000 -0.03143 0.05071 0.01928 0.05299 D11 -3.11246 0.00003 -0.02834 0.04140 0.01307 -3.09939 D12 -2.11164 -0.00003 -0.03322 0.05339 0.02017 -2.09147 D13 1.02538 0.00001 -0.03013 0.04408 0.01396 1.03933 D14 2.17971 0.00001 -0.03029 0.04899 0.01870 2.19841 D15 -0.96646 0.00004 -0.02720 0.03969 0.01249 -0.95397 D16 0.03252 0.00003 -0.02951 0.04692 0.01741 0.04994 D17 -3.11077 0.00000 -0.03180 0.04676 0.01496 -3.09580 D18 -2.11253 0.00000 -0.03173 0.05021 0.01848 -2.09406 D19 1.02736 -0.00003 -0.03402 0.05005 0.01603 1.04339 D20 2.17817 0.00005 -0.02775 0.04431 0.01657 2.19474 D21 -0.96512 0.00001 -0.03004 0.04416 0.01412 -0.95100 D22 -0.00225 -0.00001 0.00192 -0.00764 -0.00572 -0.00796 D23 3.13701 0.00005 0.00609 -0.00481 0.00127 3.13828 D24 -3.13894 -0.00005 -0.00139 0.00231 0.00092 -3.13802 D25 0.00031 0.00002 0.00277 0.00514 0.00791 0.00823 D26 -0.00100 -0.00004 -0.00010 -0.00364 -0.00374 -0.00474 D27 3.13911 -0.00001 0.00283 -0.00868 -0.00585 3.13326 D28 -3.14077 -0.00001 0.00235 -0.00348 -0.00113 3.14128 D29 -0.00067 0.00003 0.00528 -0.00851 -0.00324 -0.00391 D30 -0.01594 0.00004 0.01558 -0.01857 -0.00299 -0.01893 D31 3.12706 0.00000 0.01280 -0.01378 -0.00098 3.12608 D32 3.12787 -0.00003 0.01162 -0.02125 -0.00963 3.11824 D33 -0.01231 -0.00006 0.00884 -0.01646 -0.00762 -0.01993 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.030619 0.001800 NO RMS Displacement 0.010546 0.001200 NO Predicted change in Energy=-4.783146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492644 2.317336 -0.016092 2 6 0 -1.822987 1.532999 0.011431 3 6 0 0.752272 1.483020 0.004596 4 6 0 -1.696915 0.041176 -0.039376 5 6 0 0.740521 0.142088 -0.015051 6 6 0 -0.518892 -0.599409 -0.048861 7 1 0 -2.386978 1.807610 0.927690 8 1 0 -0.470193 2.962103 -0.920351 9 1 0 -2.455732 1.865555 -0.837908 10 1 0 -0.467521 3.016469 0.846374 11 1 0 -2.642881 -0.496908 -0.064478 12 1 0 1.681611 2.049549 0.026526 13 1 0 -0.453018 -1.685283 -0.078428 14 1 0 1.657208 -0.444704 -0.002472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544589 0.000000 3 C 1.498775 2.575754 0.000000 4 C 2.575212 1.498002 2.842423 0.000000 5 C 2.500480 2.916661 1.341128 2.439646 0.000000 6 C 2.917048 2.500293 2.440334 1.340962 1.461877 7 H 2.176935 1.110417 3.288214 2.128777 3.666603 8 H 1.110816 2.177294 2.130173 3.288279 3.199669 9 H 2.175592 1.110106 3.338778 2.131153 3.723368 10 H 1.110525 2.176029 2.132593 3.338911 3.234731 11 H 3.542009 2.190550 3.930897 1.088585 3.443570 12 H 2.191098 3.542494 1.088626 3.930947 2.127389 13 H 4.003301 3.498890 3.390835 2.128255 2.183538 14 H 3.500131 4.002907 2.129573 3.389334 1.088484 6 7 8 9 10 6 C 0.000000 7 H 3.199553 0.000000 8 H 3.666911 2.902098 0.000000 9 H 3.232645 1.767885 2.269709 0.000000 10 H 3.725408 2.269861 1.767564 2.848576 0.000000 11 H 2.126519 2.522040 4.173470 2.492880 4.231508 12 H 3.444543 4.174212 2.521823 4.230686 2.495167 13 H 1.088272 4.117375 4.723063 4.146821 4.791862 14 H 2.182085 4.721606 4.120033 4.790775 4.149064 11 12 13 14 11 H 0.000000 12 H 5.019358 0.000000 13 H 2.491572 4.303095 0.000000 14 H 4.300853 2.494541 2.449052 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.219999 0.767224 -0.021884 2 6 0 -1.213729 -0.776731 0.021927 3 6 0 0.127858 1.422006 0.007588 4 6 0 0.138657 -1.420362 -0.006419 5 6 0 1.280098 0.735737 0.008529 6 6 0 1.285848 -0.726013 -0.009870 7 1 0 -1.745849 -1.115754 0.935676 8 1 0 -1.754953 1.102122 -0.935985 9 1 0 -1.810043 -1.164459 -0.830371 10 1 0 -1.821073 1.150382 0.829682 11 1 0 0.126680 -2.508793 -0.020234 12 1 0 0.106927 2.510382 0.017849 13 1 0 2.257088 -1.216784 -0.023005 14 1 0 2.248824 1.231741 0.027155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0708200 4.9718044 2.5920621 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6326827087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000458 0.000005 -0.001179 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.317003100183E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092317 0.000015063 0.000178631 2 6 0.000784988 0.001257620 -0.000114101 3 6 -0.000005766 0.000038163 -0.000530516 4 6 -0.000249974 -0.000403701 -0.000107713 5 6 0.000381869 -0.000441720 0.000411573 6 6 0.000204473 -0.000366350 0.000197056 7 1 -0.000141103 -0.000192882 0.000266071 8 1 0.000281615 -0.000173251 -0.000131953 9 1 -0.000195348 -0.000009304 -0.000118987 10 1 0.000156445 -0.000072828 -0.000008041 11 1 -0.000188966 -0.000056770 0.000049015 12 1 0.000074941 0.000026542 0.000201557 13 1 0.000254066 0.000232305 -0.000174347 14 1 -0.000264924 0.000147115 -0.000118245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257620 RMS 0.000357278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747684 RMS 0.000170952 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 18 19 DE= -4.72D-06 DEPred=-4.78D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 3.2755D-01 2.8458D-01 Trust test= 9.87D-01 RLast= 9.49D-02 DXMaxT set to 2.85D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00001 0.00230 0.00232 0.00491 0.01712 Eigenvalues --- 0.02431 0.02689 0.03013 0.03403 0.03597 Eigenvalues --- 0.05289 0.09504 0.09857 0.10935 0.12488 Eigenvalues --- 0.14986 0.15743 0.15938 0.16001 0.18993 Eigenvalues --- 0.21046 0.21989 0.22174 0.31262 0.33366 Eigenvalues --- 0.35646 0.36053 0.36977 0.37212 0.37233 Eigenvalues --- 0.37343 0.39802 0.40615 0.53518 0.67015 Eigenvalues --- 0.79931 Eigenvalue 1 is 7.51D-06 Eigenvector: D9 D8 D7 D3 D6 1 0.27549 0.26812 0.26566 0.26192 0.26140 D2 D5 D1 D4 D12 1 0.25455 0.25404 0.25209 0.25158 -0.19461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.36933576D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70102 -3.78801 1.30486 0.53948 2.24265 Iteration 1 RMS(Cart)= 0.01949092 RMS(Int)= 0.00020247 Iteration 2 RMS(Cart)= 0.00023907 RMS(Int)= 0.00005668 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91885 -0.00053 -0.00554 0.01028 0.00480 2.92365 R2 2.83227 0.00022 0.00156 -0.00308 -0.00149 2.83078 R3 2.09914 0.00001 -0.00016 0.00062 0.00046 2.09960 R4 2.09859 -0.00005 0.00028 -0.00012 0.00017 2.09876 R5 2.83081 0.00075 0.00489 -0.00967 -0.00475 2.82606 R6 2.09838 0.00024 0.00125 -0.00216 -0.00091 2.09747 R7 2.09780 0.00020 0.00175 -0.00301 -0.00126 2.09654 R8 2.53436 0.00013 -0.00086 0.00167 0.00078 2.53514 R9 2.05720 0.00008 0.00030 -0.00041 -0.00010 2.05710 R10 2.53405 0.00052 -0.00006 0.00011 0.00002 2.53407 R11 2.05713 0.00019 0.00045 -0.00070 -0.00025 2.05688 R12 2.76255 -0.00010 0.00037 -0.00061 -0.00030 2.76225 R13 2.05694 -0.00030 -0.00137 0.00266 0.00129 2.05823 R14 2.05654 -0.00021 -0.00305 0.00613 0.00308 2.05962 A1 2.01805 0.00010 0.00115 -0.00299 -0.00161 2.01644 A2 1.90356 0.00014 0.00275 -0.00467 -0.00197 1.90159 A3 1.90216 0.00008 0.00402 -0.00672 -0.00278 1.89938 A4 1.89395 -0.00023 -0.00176 0.00333 0.00149 1.89544 A5 1.89752 -0.00015 -0.00510 0.00908 0.00390 1.90142 A6 1.84039 0.00007 -0.00135 0.00257 0.00126 1.84165 A7 2.01818 -0.00005 0.00080 -0.00205 -0.00102 2.01716 A8 1.90348 0.00016 0.00330 -0.00562 -0.00239 1.90109 A9 1.90199 0.00010 0.00471 -0.00804 -0.00340 1.89859 A10 1.89338 -0.00014 -0.00160 0.00289 0.00121 1.89459 A11 1.89690 -0.00005 -0.00486 0.00842 0.00349 1.90039 A12 1.84183 0.00000 -0.00276 0.00519 0.00246 1.84430 A13 2.15209 0.00015 0.00103 -0.00225 -0.00103 2.15106 A14 2.00388 -0.00006 -0.00126 0.00237 0.00111 2.00499 A15 2.12717 -0.00009 0.00010 -0.00018 -0.00008 2.12709 A16 2.15305 -0.00009 -0.00036 0.00060 0.00034 2.15339 A17 2.00414 0.00000 -0.00198 0.00339 0.00134 2.00547 A18 2.12599 0.00009 0.00232 -0.00404 -0.00180 2.12418 A19 2.11185 -0.00008 -0.00034 0.00074 0.00045 2.11230 A20 2.13112 0.00006 0.00093 -0.00175 -0.00083 2.13029 A21 2.04021 0.00002 -0.00063 0.00103 0.00039 2.04059 A22 2.11105 -0.00003 0.00000 -0.00057 -0.00053 2.11053 A23 2.12942 0.00029 0.00283 -0.00478 -0.00196 2.12746 A24 2.04270 -0.00026 -0.00284 0.00535 0.00250 2.04520 D1 -0.07006 0.00000 0.06573 -0.10906 -0.04333 -0.11338 D2 2.06859 -0.00010 0.06680 -0.11115 -0.04434 2.02425 D3 -2.21217 0.00003 0.06785 -0.11235 -0.04452 -2.25669 D4 2.06932 -0.00013 0.06640 -0.11050 -0.04408 2.02524 D5 -2.07523 -0.00023 0.06747 -0.11259 -0.04508 -2.12031 D6 -0.07280 -0.00010 0.06852 -0.11379 -0.04526 -0.11806 D7 -2.21302 0.00007 0.06847 -0.11358 -0.04513 -2.25815 D8 -0.07438 -0.00003 0.06953 -0.11567 -0.04613 -0.12051 D9 1.92805 0.00010 0.07059 -0.11687 -0.04631 1.88173 D10 0.05299 -0.00004 -0.04896 0.07653 0.02759 0.08058 D11 -3.09939 0.00007 -0.04190 0.07005 0.02817 -3.07122 D12 -2.09147 -0.00011 -0.05201 0.08218 0.03016 -2.06131 D13 1.03933 0.00000 -0.04495 0.07570 0.03074 1.07007 D14 2.19841 0.00001 -0.04688 0.07270 0.02585 2.22426 D15 -0.95397 0.00012 -0.03982 0.06622 0.02643 -0.92754 D16 0.04994 0.00002 -0.04690 0.08313 0.03624 0.08617 D17 -3.09580 0.00001 -0.04533 0.06802 0.02268 -3.07313 D18 -2.09406 -0.00004 -0.05055 0.08970 0.03914 -2.05491 D19 1.04339 -0.00005 -0.04898 0.07459 0.02558 1.06897 D20 2.19474 0.00007 -0.04397 0.07772 0.03378 2.22853 D21 -0.95100 0.00006 -0.04240 0.06261 0.02022 -0.93078 D22 -0.00796 0.00008 0.00606 -0.00583 0.00024 -0.00773 D23 3.13828 -0.00003 0.00402 -0.00983 -0.00581 3.13247 D24 -3.13802 -0.00003 -0.00150 0.00109 -0.00039 -3.13842 D25 0.00823 -0.00014 -0.00354 -0.00292 -0.00645 0.00178 D26 -0.00474 0.00001 0.00389 -0.01268 -0.00879 -0.01353 D27 3.13326 0.00008 0.00815 -0.01106 -0.00292 3.13034 D28 3.14128 0.00002 0.00222 0.00344 0.00566 -3.13624 D29 -0.00391 0.00009 0.00648 0.00507 0.01153 0.00763 D30 -0.01893 -0.00005 0.01909 -0.03042 -0.01133 -0.03027 D31 3.12608 -0.00013 0.01504 -0.03195 -0.01693 3.10915 D32 3.11824 0.00005 0.02103 -0.02663 -0.00558 3.11265 D33 -0.01993 -0.00002 0.01698 -0.02816 -0.01118 -0.03112 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.055776 0.001800 NO RMS Displacement 0.019501 0.001200 NO Predicted change in Energy=-1.045035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491637 2.317526 -0.027182 2 6 0 -1.823131 1.531171 0.021565 3 6 0 0.752364 1.483954 0.012592 4 6 0 -1.696912 0.042781 -0.050880 5 6 0 0.739761 0.142585 -0.004819 6 6 0 -0.519191 -0.598435 -0.055352 7 1 0 -2.362929 1.794795 0.954877 8 1 0 -0.472812 2.938543 -0.948290 9 1 0 -2.472942 1.877251 -0.808392 10 1 0 -0.469890 3.038204 0.817574 11 1 0 -2.641918 -0.496338 -0.083190 12 1 0 1.681756 2.049655 0.047195 13 1 0 -0.455603 -1.685625 -0.098520 14 1 0 1.656934 -0.444469 0.016423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547129 0.000000 3 C 1.497986 2.575943 0.000000 4 C 2.574435 1.495488 2.842527 0.000000 5 C 2.499442 2.915010 1.341541 2.439151 0.000000 6 C 2.916227 2.498278 2.440863 1.340971 1.461721 7 H 2.177022 1.109933 3.269491 2.127130 3.643831 8 H 1.111061 2.178227 2.130770 3.269435 3.190274 9 H 2.174788 1.109439 3.351313 2.131039 3.738483 10 H 1.110613 2.176245 2.134852 3.351470 3.244101 11 H 3.541847 2.189104 3.930888 1.088453 3.442401 12 H 2.191101 3.543122 1.088570 3.930974 2.127669 13 H 4.003949 3.497474 3.393782 2.128497 2.186328 14 H 3.499553 4.001753 2.130041 3.389723 1.089169 6 7 8 9 10 6 C 0.000000 7 H 3.185511 0.000000 8 H 3.648246 2.915947 0.000000 9 H 3.242411 1.768621 2.268575 0.000000 10 H 3.740263 2.269034 1.768677 2.829098 0.000000 11 H 2.125363 2.530753 4.153531 2.487648 4.245240 12 H 3.444861 4.153110 2.534418 4.245382 2.490039 13 H 1.089903 4.106198 4.701631 4.155437 4.811859 14 H 2.182746 4.696201 4.112330 4.809010 4.158633 11 12 13 14 11 H 0.000000 12 H 5.019287 0.000000 13 H 2.488897 4.306025 0.000000 14 H 4.300319 2.494437 2.452855 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.223573 0.761010 -0.034980 2 6 0 -1.207725 -0.784423 0.035690 3 6 0 0.119311 1.423249 0.010422 4 6 0 0.145555 -1.419061 -0.012788 5 6 0 1.275291 0.742503 0.015440 6 6 0 1.289190 -0.718848 -0.014390 7 1 0 -1.716032 -1.107374 0.968041 8 1 0 -1.741941 1.074364 -0.966409 9 1 0 -1.822791 -1.186326 -0.795588 10 1 0 -1.846459 1.151479 0.797492 11 1 0 0.141100 -2.507372 -0.029845 12 1 0 0.092915 2.511334 0.029431 13 1 0 2.263296 -1.207066 -0.039864 14 1 0 2.241618 1.244380 0.040375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0687015 4.9762342 2.5937090 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6419856942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000857 -0.000075 -0.002796 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.316969778183E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503875 -0.000195403 0.000204737 2 6 0.002063431 0.003316860 -0.000358624 3 6 0.000138296 -0.000517893 -0.000174709 4 6 -0.000259562 -0.001832672 0.000737147 5 6 0.000822275 -0.000366047 -0.000014560 6 6 0.000326061 -0.001097412 -0.000337355 7 1 -0.000417056 -0.000254802 0.000464114 8 1 0.000504137 -0.000277805 0.000002197 9 1 -0.000525804 0.000047282 -0.000183018 10 1 0.000317205 -0.000157019 -0.000224054 11 1 -0.000399658 -0.000081665 -0.000306557 12 1 0.000070765 0.000035808 0.000088982 13 1 0.000449344 0.001085707 0.000012860 14 1 -0.000585558 0.000295061 0.000088842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316860 RMS 0.000867756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227111 RMS 0.000420805 Search for a local minimum. Step number 20 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.33D-06 DEPred=-1.05D-05 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.72D-01 DXMaxT set to 2.85D-01 ITU= 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00001 0.00231 0.00249 0.01039 0.01672 Eigenvalues --- 0.02449 0.02682 0.03013 0.03344 0.03423 Eigenvalues --- 0.05298 0.07804 0.09830 0.10143 0.12474 Eigenvalues --- 0.14720 0.15794 0.15946 0.16052 0.19289 Eigenvalues --- 0.21342 0.21994 0.22179 0.30483 0.33527 Eigenvalues --- 0.35528 0.36220 0.36979 0.37212 0.37233 Eigenvalues --- 0.37348 0.39832 0.40673 0.55120 0.63794 Eigenvalues --- 0.99694 Eigenvalue 1 is 1.12D-05 Eigenvector: D9 D8 D7 D3 D6 1 0.28022 0.27024 0.26873 0.26354 0.26070 D2 D1 D5 D4 D18 1 0.25356 0.25205 0.25072 0.24921 -0.19105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.71522633D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.09493 -0.58309 1.61127 -0.24126 0.11815 Iteration 1 RMS(Cart)= 0.03502025 RMS(Int)= 0.00060874 Iteration 2 RMS(Cart)= 0.00075966 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92365 -0.00143 -0.00718 0.00827 0.00109 2.92474 R2 2.83078 0.00057 0.00171 -0.00398 -0.00229 2.82849 R3 2.09960 -0.00015 -0.00086 0.00197 0.00111 2.10071 R4 2.09876 -0.00027 -0.00036 0.00090 0.00053 2.09929 R5 2.82606 0.00223 0.00722 -0.01080 -0.00357 2.82249 R6 2.09747 0.00053 0.00128 -0.00149 -0.00021 2.09726 R7 2.09654 0.00046 0.00185 -0.00270 -0.00086 2.09568 R8 2.53514 -0.00025 -0.00105 0.00049 -0.00057 2.53457 R9 2.05710 0.00008 0.00009 -0.00033 -0.00024 2.05686 R10 2.53407 0.00077 0.00032 -0.00088 -0.00054 2.53353 R11 2.05688 0.00040 0.00032 -0.00037 -0.00005 2.05682 R12 2.76225 -0.00023 0.00048 -0.00121 -0.00073 2.76152 R13 2.05823 -0.00065 -0.00195 0.00468 0.00273 2.06096 R14 2.05962 -0.00106 -0.00480 0.00595 0.00114 2.06076 A1 2.01644 0.00024 0.00252 -0.00570 -0.00323 2.01320 A2 1.90159 0.00028 0.00276 -0.00235 0.00045 1.90204 A3 1.89938 0.00015 0.00414 -0.00520 -0.00106 1.89832 A4 1.89544 -0.00044 -0.00203 0.00447 0.00246 1.89790 A5 1.90142 -0.00029 -0.00588 0.01262 0.00676 1.90818 A6 1.84165 0.00004 -0.00197 -0.00373 -0.00569 1.83596 A7 2.01716 -0.00022 0.00140 -0.00388 -0.00250 2.01466 A8 1.90109 0.00035 0.00342 -0.00302 0.00041 1.90150 A9 1.89859 0.00025 0.00507 -0.00628 -0.00121 1.89739 A10 1.89459 -0.00022 -0.00151 0.00230 0.00080 1.89539 A11 1.90039 -0.00004 -0.00517 0.01026 0.00510 1.90549 A12 1.84430 -0.00012 -0.00376 0.00107 -0.00267 1.84162 A13 2.15106 0.00038 0.00158 -0.00420 -0.00268 2.14838 A14 2.00499 -0.00018 -0.00174 0.00293 0.00123 2.00622 A15 2.12709 -0.00020 0.00020 0.00109 0.00133 2.12841 A16 2.15339 -0.00031 -0.00077 0.00017 -0.00057 2.15282 A17 2.00547 0.00004 -0.00184 0.00217 0.00036 2.00584 A18 2.12418 0.00028 0.00274 -0.00253 0.00025 2.12443 A19 2.11230 -0.00011 -0.00073 0.00226 0.00148 2.11378 A20 2.13029 0.00012 0.00131 -0.00204 -0.00071 2.12958 A21 2.04059 -0.00001 -0.00057 -0.00022 -0.00077 2.03983 A22 2.11053 0.00001 0.00076 -0.00308 -0.00234 2.10819 A23 2.12746 0.00052 0.00285 -0.00521 -0.00236 2.12510 A24 2.04520 -0.00053 -0.00361 0.00830 0.00469 2.04989 D1 -0.11338 0.00002 0.07340 -0.14896 -0.07556 -0.18895 D2 2.02425 -0.00015 0.07511 -0.15106 -0.07596 1.94829 D3 -2.25669 0.00003 0.07521 -0.15476 -0.07955 -2.33624 D4 2.02524 -0.00016 0.07471 -0.14898 -0.07428 1.95096 D5 -2.12031 -0.00033 0.07641 -0.15109 -0.07468 -2.19499 D6 -0.11806 -0.00015 0.07652 -0.15478 -0.07826 -0.19633 D7 -2.25815 0.00012 0.07607 -0.15741 -0.08133 -2.33948 D8 -0.12051 -0.00005 0.07778 -0.15952 -0.08173 -0.20225 D9 1.88173 0.00013 0.07789 -0.16322 -0.08532 1.79642 D10 0.08058 0.00005 -0.05338 0.11053 0.05715 0.13773 D11 -3.07122 0.00008 -0.04251 0.09025 0.04777 -3.02345 D12 -2.06131 -0.00015 -0.05721 0.11414 0.05693 -2.00439 D13 1.07007 -0.00012 -0.04633 0.09386 0.04755 1.11762 D14 2.22426 0.00018 -0.05076 0.10954 0.05877 2.28303 D15 -0.92754 0.00021 -0.03989 0.08926 0.04939 -0.87815 D16 0.08617 -0.00008 -0.05697 0.10827 0.05129 0.13746 D17 -3.07313 0.00011 -0.04228 0.09663 0.05438 -3.01875 D18 -2.05491 -0.00021 -0.06127 0.11318 0.05189 -2.00302 D19 1.06897 -0.00002 -0.04658 0.10154 0.05498 1.12395 D20 2.22853 0.00007 -0.05336 0.10530 0.05193 2.28046 D21 -0.93078 0.00026 -0.03867 0.09367 0.05502 -0.87576 D22 -0.00773 0.00003 0.00851 -0.01518 -0.00663 -0.01436 D23 3.13247 0.00004 0.00605 -0.01159 -0.00550 3.12697 D24 -3.13842 0.00000 -0.00311 0.00647 0.00339 -3.13503 D25 0.00178 0.00001 -0.00557 0.01006 0.00453 0.00631 D26 -0.01353 0.00012 0.01219 -0.01257 -0.00039 -0.01392 D27 3.13034 0.00009 0.00937 -0.01714 -0.00773 3.12261 D28 -3.13624 -0.00008 -0.00347 -0.00022 -0.00368 -3.13992 D29 0.00763 -0.00011 -0.00629 -0.00478 -0.01102 -0.00339 D30 -0.03027 -0.00007 0.01501 -0.04004 -0.02499 -0.05526 D31 3.10915 -0.00004 0.01770 -0.03570 -0.01796 3.09119 D32 3.11265 -0.00008 0.01734 -0.04345 -0.02607 3.08658 D33 -0.03112 -0.00005 0.02003 -0.03911 -0.01904 -0.05016 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.106816 0.001800 NO RMS Displacement 0.035070 0.001200 NO Predicted change in Energy=-3.015761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491018 2.315816 -0.046210 2 6 0 -1.820860 1.528931 0.041683 3 6 0 0.751517 1.484705 0.029258 4 6 0 -1.695906 0.044354 -0.064407 5 6 0 0.737910 0.143686 0.009213 6 6 0 -0.518893 -0.597538 -0.071626 7 1 0 -2.322050 1.774295 1.001010 8 1 0 -0.475942 2.895481 -0.994644 9 1 0 -2.503776 1.894653 -0.751867 10 1 0 -0.472955 3.078411 0.761386 11 1 0 -2.640918 -0.492544 -0.122373 12 1 0 1.679758 2.050542 0.083152 13 1 0 -0.458321 -1.684647 -0.132714 14 1 0 1.655304 -0.444546 0.051740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547706 0.000000 3 C 1.496774 2.572787 0.000000 4 C 2.571308 1.493599 2.841349 0.000000 5 C 2.496294 2.909856 1.341238 2.436954 0.000000 6 C 2.913599 2.495962 2.441282 1.340685 1.461336 7 H 2.177750 1.109822 3.236507 2.125997 3.606369 8 H 1.111650 2.179503 2.131975 3.237681 3.170731 9 H 2.174057 1.108985 3.372706 2.132806 3.762134 10 H 1.110896 2.176169 2.138981 3.373877 3.262601 11 H 3.537621 2.187641 3.929519 1.088425 3.440724 12 H 2.190747 3.539509 1.088443 3.929589 2.128061 13 H 4.001532 3.494855 3.396282 2.127376 2.189500 14 H 3.497983 3.997302 2.130574 3.388675 1.090613 6 7 8 9 10 6 C 0.000000 7 H 3.166625 0.000000 8 H 3.613169 2.940716 0.000000 9 H 3.257838 1.766378 2.274358 0.000000 10 H 3.769433 2.275366 1.765535 2.795613 0.000000 11 H 2.125227 2.549946 4.114206 2.472606 4.269990 12 H 3.445338 4.115002 2.553940 4.268901 2.480058 13 H 1.090507 4.089388 4.660558 4.168768 4.846272 14 H 2.183062 4.652280 4.097914 4.838965 4.176638 11 12 13 14 11 H 0.000000 12 H 5.017746 0.000000 13 H 2.486956 4.309247 0.000000 14 H 4.300017 2.495405 2.457495 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.234721 0.738395 -0.059233 2 6 0 -1.191038 -0.804115 0.059712 3 6 0 0.093041 1.424937 0.018487 4 6 0 0.169633 -1.415143 -0.018118 5 6 0 1.260008 0.763832 0.025408 6 6 0 1.301106 -0.696018 -0.026089 7 1 0 -1.659753 -1.104951 1.019664 8 1 0 -1.723306 1.013281 -1.019175 9 1 0 -1.832163 -1.240381 -0.733056 10 1 0 -1.902818 1.139121 0.732697 11 1 0 0.182617 -2.502885 -0.054432 12 1 0 0.046668 2.511924 0.050344 13 1 0 2.282313 -1.170186 -0.066132 14 1 0 2.218263 1.282750 0.069094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0716265 4.9835264 2.5989323 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6794296174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.001545 0.000068 -0.008799 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.316545469298E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003684837 0.000774126 0.000337235 2 6 0.002251127 0.004923259 -0.000296743 3 6 0.000480039 -0.000213681 -0.000536187 4 6 -0.001003116 -0.002628043 -0.000119318 5 6 0.002054353 -0.001514344 0.000118420 6 6 0.000285059 -0.001600978 0.000258291 7 1 -0.000376591 -0.000415852 0.000791460 8 1 0.000742706 -0.000721808 -0.000067364 9 1 -0.000596003 0.000039528 -0.000335161 10 1 0.000459213 -0.000535127 -0.000204037 11 1 -0.000457462 -0.000208091 -0.000034489 12 1 0.000129154 -0.000015832 0.000240630 13 1 0.000836379 0.001470428 -0.000199289 14 1 -0.001120021 0.000646415 0.000046553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923259 RMS 0.001284943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499165 RMS 0.000650868 Search for a local minimum. Step number 21 out of a maximum of 81 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 18 19 20 21 DE= -4.24D-05 DEPred=-3.02D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.7860D-01 9.1033D-01 Trust test= 1.41D+00 RLast= 3.03D-01 DXMaxT set to 4.79D-01 ITU= 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- -0.81656 0.00003 0.00232 0.00253 0.00845 Eigenvalues --- 0.01338 0.02047 0.02505 0.02799 0.03034 Eigenvalues --- 0.03449 0.05326 0.07709 0.09786 0.10106 Eigenvalues --- 0.12442 0.14695 0.15817 0.15972 0.16186 Eigenvalues --- 0.18415 0.21500 0.21861 0.22385 0.29883 Eigenvalues --- 0.33780 0.34074 0.36515 0.36986 0.37203 Eigenvalues --- 0.37233 0.37346 0.39169 0.40427 0.59958 Eigenvalues --- 0.61078 Eigenvalue 2 is 2.54D-05 Eigenvector: D9 D8 D7 D3 D6 1 -0.28317 -0.26880 -0.26838 -0.26185 -0.25573 D2 D1 D5 D4 D14 1 -0.24748 -0.24706 -0.24137 -0.24094 0.19877 Use linear search instead of GDIIS. RFO step: Lambda=-8.16591249D-01 EMin=-8.16561265D-01 I= 1 Eig= -8.17D-01 Dot1= -2.97D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.97D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.39D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.479) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06619219 RMS(Int)= 0.01576835 Iteration 2 RMS(Cart)= 0.01960210 RMS(Int)= 0.00110550 Iteration 3 RMS(Cart)= 0.00008193 RMS(Int)= 0.00110411 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92474 -0.00164 0.00000 -0.08110 -0.08135 2.84339 R2 2.82849 0.00129 0.00000 0.17443 0.17404 3.00254 R3 2.10071 -0.00031 0.00000 -0.03747 -0.03747 2.06325 R4 2.09929 -0.00051 0.00000 -0.05923 -0.05923 2.04006 R5 2.82249 0.00350 0.00000 0.33524 0.33536 3.15785 R6 2.09726 0.00076 0.00000 0.05840 0.05840 2.15566 R7 2.09568 0.00062 0.00000 0.03900 0.03900 2.13468 R8 2.53457 0.00031 0.00000 0.11060 0.11047 2.64504 R9 2.05686 0.00011 0.00000 0.00359 0.00359 2.06045 R10 2.53353 0.00162 0.00000 0.14698 0.14737 2.68090 R11 2.05682 0.00050 0.00000 0.02051 0.02051 2.07733 R12 2.76152 0.00003 0.00000 0.04979 0.05008 2.81160 R13 2.06096 -0.00129 0.00000 -0.16863 -0.16863 1.89233 R14 2.06076 -0.00141 0.00000 -0.07917 -0.07917 1.98159 A1 2.01320 0.00043 0.00000 0.04546 0.04502 2.05822 A2 1.90204 0.00034 0.00000 0.02323 0.02388 1.92592 A3 1.89832 0.00014 0.00000 0.01054 0.01124 1.90956 A4 1.89790 -0.00070 0.00000 -0.08662 -0.08598 1.81192 A5 1.90818 -0.00048 0.00000 -0.06540 -0.06606 1.84213 A6 1.83596 0.00026 0.00000 0.07698 0.07379 1.90975 A7 2.01466 -0.00030 0.00000 -0.02649 -0.02705 1.98761 A8 1.90150 0.00041 0.00000 0.02014 0.01916 1.92066 A9 1.89739 0.00030 0.00000 0.01756 0.01763 1.91502 A10 1.89539 -0.00029 0.00000 -0.02672 -0.02581 1.86958 A11 1.90549 -0.00006 0.00000 -0.01181 -0.01216 1.89333 A12 1.84162 -0.00004 0.00000 0.03282 0.03217 1.87380 A13 2.14838 0.00053 0.00000 0.03993 0.03926 2.18764 A14 2.00622 -0.00018 0.00000 0.00718 0.00723 2.01345 A15 2.12841 -0.00036 0.00000 -0.04650 -0.04642 2.08199 A16 2.15282 -0.00054 0.00000 -0.06231 -0.06206 2.09076 A17 2.00584 0.00023 0.00000 0.05789 0.05692 2.06276 A18 2.12443 0.00032 0.00000 0.00363 0.00273 2.12716 A19 2.11378 -0.00037 0.00000 -0.07042 -0.07023 2.04355 A20 2.12958 0.00024 0.00000 0.03101 0.03092 2.16049 A21 2.03983 0.00013 0.00000 0.03941 0.03930 2.07913 A22 2.10819 0.00025 0.00000 0.07384 0.07420 2.18239 A23 2.12510 0.00081 0.00000 0.08987 0.08887 2.21397 A24 2.04989 -0.00106 0.00000 -0.16346 -0.16413 1.88575 D1 -0.18895 0.00003 0.00000 -0.00089 -0.00230 -0.19125 D2 1.94829 -0.00025 0.00000 -0.03906 -0.04025 1.90803 D3 -2.33624 0.00008 0.00000 0.01973 0.01916 -2.31708 D4 1.95096 -0.00032 0.00000 -0.06432 -0.06525 1.88571 D5 -2.19499 -0.00060 0.00000 -0.10250 -0.10320 -2.29819 D6 -0.19633 -0.00027 0.00000 -0.04370 -0.04378 -0.24011 D7 -2.33948 0.00024 0.00000 0.04445 0.04412 -2.29536 D8 -0.20225 -0.00003 0.00000 0.00627 0.00617 -0.19608 D9 1.79642 0.00029 0.00000 0.06506 0.06558 1.86200 D10 0.13773 0.00003 0.00000 -0.01420 -0.01491 0.12282 D11 -3.02345 0.00015 0.00000 0.01982 0.02060 -3.00285 D12 -2.00439 -0.00018 0.00000 -0.00922 -0.00882 -2.01320 D13 1.11762 -0.00006 0.00000 0.02480 0.02669 1.14432 D14 2.28303 0.00014 0.00000 -0.01908 -0.02151 2.26153 D15 -0.87815 0.00027 0.00000 0.01494 0.01401 -0.86414 D16 0.13746 -0.00001 0.00000 0.02962 0.02907 0.16653 D17 -3.01875 0.00003 0.00000 -0.03074 -0.03085 -3.04960 D18 -2.00302 -0.00010 0.00000 0.04269 0.04179 -1.96123 D19 1.12395 -0.00006 0.00000 -0.01767 -0.01812 1.10582 D20 2.28046 0.00013 0.00000 0.02442 0.02385 2.30431 D21 -0.87576 0.00017 0.00000 -0.03594 -0.03606 -0.91182 D22 -0.01436 0.00010 0.00000 0.01683 0.01785 0.00349 D23 3.12697 0.00009 0.00000 0.01101 0.01249 3.13946 D24 -3.13503 -0.00003 0.00000 -0.02020 -0.01958 3.12858 D25 0.00631 -0.00004 0.00000 -0.02602 -0.02494 -0.01864 D26 -0.01392 0.00003 0.00000 -0.03653 -0.03670 -0.05062 D27 3.12261 0.00016 0.00000 0.02029 0.02409 -3.13649 D28 -3.13992 -0.00001 0.00000 0.02743 0.02509 -3.11484 D29 -0.00339 0.00012 0.00000 0.08425 0.08587 0.08248 D30 -0.05526 -0.00002 0.00000 0.01823 0.01831 -0.03695 D31 3.09119 -0.00014 0.00000 -0.03689 -0.03343 3.05775 D32 3.08658 0.00000 0.00000 0.02376 0.02341 3.11000 D33 -0.05016 -0.00013 0.00000 -0.03136 -0.02833 -0.07849 Item Value Threshold Converged? Maximum Force 0.003499 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.307169 0.001800 NO RMS Displacement 0.078277 0.001200 NO Predicted change in Energy=-1.498135D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547006 2.350753 -0.047759 2 6 0 -1.872700 1.644768 0.042288 3 6 0 0.772290 1.467778 0.018082 4 6 0 -1.764121 -0.017641 -0.088308 5 6 0 0.811187 0.068628 0.014086 6 6 0 -0.492025 -0.645118 -0.062439 7 1 0 -2.369015 1.871178 1.044118 8 1 0 -0.461159 2.877135 -1.000454 9 1 0 -2.562058 2.023360 -0.768577 10 1 0 -0.461919 3.058956 0.762577 11 1 0 -2.697154 -0.597997 -0.120645 12 1 0 1.705774 2.027163 0.085502 13 1 0 -0.295774 -1.672312 -0.139557 14 1 0 1.657530 -0.465053 0.054686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504655 0.000000 3 C 1.588874 2.651016 0.000000 4 C 2.663138 1.671063 2.941287 0.000000 5 C 2.656427 3.112598 1.399696 2.578787 0.000000 6 C 2.996411 2.675969 2.463596 1.418670 1.487835 7 H 2.177591 1.140724 3.329156 2.283839 3.797873 8 H 1.091823 2.144409 2.131923 3.302946 3.245900 9 H 2.164994 1.129623 3.470645 2.294593 3.976471 10 H 1.079554 2.123452 2.146950 3.447490 3.335131 11 H 3.650147 2.395050 4.040261 1.099277 3.573654 12 H 2.279800 3.599108 1.090344 4.031328 2.154355 13 H 4.031947 3.677334 3.320509 2.212828 2.068778 14 H 3.577602 4.112667 2.126224 3.453740 1.001379 6 7 8 9 10 6 C 0.000000 7 H 3.328558 0.000000 8 H 3.645146 2.971892 0.000000 9 H 3.450281 1.829286 2.279578 0.000000 10 H 3.794960 2.264310 1.772382 2.797763 0.000000 11 H 2.206400 2.749758 4.224959 2.703623 4.376032 12 H 3.463133 4.188936 2.568531 4.352454 2.494378 13 H 1.048614 4.272673 4.633138 4.380606 4.819372 14 H 2.160262 4.759203 4.095410 4.967383 4.172747 11 12 13 14 11 H 0.000000 12 H 5.130277 0.000000 13 H 2.630806 4.212240 0.000000 14 H 4.360240 2.492873 2.304474 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.128554 0.955245 -0.058962 2 6 0 -1.448171 -0.510025 0.062762 3 6 0 0.397667 1.392003 0.007470 4 6 0 -0.109183 -1.504965 -0.035501 5 6 0 1.489925 0.517045 0.031344 6 6 0 1.191932 -0.939950 -0.013593 7 1 0 -1.948845 -0.718972 1.066215 8 1 0 -1.467821 1.338983 -1.023181 9 1 0 -2.177091 -0.809706 -0.746506 10 1 0 -1.619304 1.496707 0.735658 11 1 0 -0.269797 -2.592413 -0.043822 12 1 0 0.574321 2.467049 0.051284 13 1 0 2.102798 -1.456141 -0.072427 14 1 0 2.444042 0.818369 0.071659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9203078 4.4388104 2.4101904 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.2397342396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994990 0.000536 0.000493 0.099974 Ang= 11.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.748179195708E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050245260 -0.037645029 -0.002663197 2 6 -0.015632476 -0.073662915 0.000182638 3 6 -0.024925654 -0.041805143 0.002144048 4 6 0.073581665 0.026256903 0.011523182 5 6 -0.071501847 0.094826420 -0.002649911 6 6 -0.054500395 0.061408501 -0.002997486 7 1 0.006751622 -0.008678592 -0.016969763 8 1 -0.000048915 0.006434891 -0.006448535 9 1 0.007102015 -0.010197133 0.010639205 10 1 0.002017548 0.011379195 0.008521842 11 1 0.011880719 0.013455837 -0.000953376 12 1 -0.007180907 0.000891613 -0.001320627 13 1 -0.012821887 -0.021337933 -0.000773902 14 1 0.035033250 -0.021326615 0.001765882 ------------------------------------------------------------------- Cartesian Forces: Max 0.094826420 RMS 0.031900073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098835320 RMS 0.020501204 Search for a local minimum. Step number 22 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 ITU= 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97217. Iteration 1 RMS(Cart)= 0.06308983 RMS(Int)= 0.01487959 Iteration 2 RMS(Cart)= 0.02087787 RMS(Int)= 0.00007397 Iteration 3 RMS(Cart)= 0.00008885 RMS(Int)= 0.00002975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84339 0.00769 0.07909 0.00000 0.07910 2.92248 R2 3.00254 -0.05522 -0.16920 0.00000 -0.16919 2.83335 R3 2.06325 0.00873 0.03643 0.00000 0.03643 2.09967 R4 2.04006 0.01402 0.05758 0.00000 0.05758 2.09764 R5 3.15785 -0.08470 -0.32603 0.00000 -0.32603 2.83182 R6 2.15566 -0.01956 -0.05677 0.00000 -0.05677 2.09888 R7 2.13468 -0.01539 -0.03791 0.00000 -0.03791 2.09676 R8 2.64504 -0.06924 -0.10740 0.00000 -0.10739 2.53765 R9 2.06045 -0.00577 -0.00349 0.00000 -0.00349 2.05696 R10 2.68090 -0.09884 -0.14327 0.00000 -0.14328 2.53762 R11 2.07733 -0.01716 -0.01994 0.00000 -0.01994 2.05740 R12 2.81160 -0.01595 -0.04868 0.00000 -0.04869 2.76291 R13 1.89233 0.04105 0.16394 0.00000 0.16394 2.05627 R14 1.98159 0.01856 0.07696 0.00000 0.07696 2.05856 A1 2.05822 -0.01310 -0.04377 0.00000 -0.04376 2.01446 A2 1.92592 0.00256 -0.02321 0.00000 -0.02323 1.90268 A3 1.90956 0.00485 -0.01093 0.00000 -0.01095 1.89861 A4 1.81192 0.00521 0.08359 0.00000 0.08357 1.89549 A5 1.84213 0.00378 0.06422 0.00000 0.06424 1.90637 A6 1.90975 -0.00320 -0.07174 0.00000 -0.07165 1.83810 A7 1.98761 0.00278 0.02630 0.00000 0.02632 2.01392 A8 1.92066 0.00292 -0.01863 0.00000 -0.01860 1.90206 A9 1.91502 0.00285 -0.01714 0.00000 -0.01714 1.89788 A10 1.86958 -0.00427 0.02510 0.00000 0.02507 1.89465 A11 1.89333 -0.00469 0.01183 0.00000 0.01184 1.90516 A12 1.87380 0.00004 -0.03128 0.00000 -0.03126 1.84254 A13 2.18764 -0.00829 -0.03817 0.00000 -0.03815 2.14949 A14 2.01345 -0.00045 -0.00703 0.00000 -0.00703 2.00642 A15 2.08199 0.00875 0.04513 0.00000 0.04513 2.12712 A16 2.09076 0.00925 0.06034 0.00000 0.06033 2.15109 A17 2.06276 -0.00990 -0.05534 0.00000 -0.05532 2.00745 A18 2.12716 0.00068 -0.00265 0.00000 -0.00263 2.12453 A19 2.04355 0.01260 0.06828 0.00000 0.06827 2.11182 A20 2.16049 -0.00692 -0.03006 0.00000 -0.03005 2.13044 A21 2.07913 -0.00568 -0.03821 0.00000 -0.03821 2.04092 A22 2.18239 -0.00332 -0.07214 0.00000 -0.07215 2.11024 A23 2.21397 -0.01464 -0.08640 0.00000 -0.08638 2.12760 A24 1.88575 0.01802 0.15956 0.00000 0.15959 2.04534 D1 -0.19125 -0.00025 0.00224 0.00000 0.00228 -0.18897 D2 1.90803 -0.00174 0.03913 0.00000 0.03916 1.94720 D3 -2.31708 0.00177 -0.01863 0.00000 -0.01861 -2.33569 D4 1.88571 -0.00059 0.06343 0.00000 0.06346 1.94918 D5 -2.29819 -0.00208 0.10033 0.00000 0.10035 -2.19784 D6 -0.24011 0.00143 0.04257 0.00000 0.04257 -0.19754 D7 -2.29536 0.00015 -0.04289 0.00000 -0.04288 -2.33824 D8 -0.19608 -0.00134 -0.00599 0.00000 -0.00599 -0.20207 D9 1.86200 0.00217 -0.06376 0.00000 -0.06377 1.79822 D10 0.12282 -0.00011 0.01450 0.00000 0.01452 0.13734 D11 -3.00285 -0.00117 -0.02003 0.00000 -0.02005 -3.02290 D12 -2.01320 0.00071 0.00857 0.00000 0.00857 -2.00464 D13 1.14432 -0.00034 -0.02595 0.00000 -0.02600 1.11831 D14 2.26153 0.00055 0.02091 0.00000 0.02097 2.28250 D15 -0.86414 -0.00051 -0.01362 0.00000 -0.01359 -0.87773 D16 0.16653 0.00015 -0.02826 0.00000 -0.02825 0.13828 D17 -3.04960 0.00070 0.02999 0.00000 0.02999 -3.01961 D18 -1.96123 -0.00227 -0.04063 0.00000 -0.04061 -2.00184 D19 1.10582 -0.00172 0.01762 0.00000 0.01763 1.12346 D20 2.30431 0.00225 -0.02319 0.00000 -0.02318 2.28113 D21 -0.91182 0.00280 0.03506 0.00000 0.03506 -0.87676 D22 0.00349 -0.00117 -0.01735 0.00000 -0.01738 -0.01389 D23 3.13946 -0.00131 -0.01214 0.00000 -0.01218 3.12728 D24 3.12858 -0.00016 0.01903 0.00000 0.01902 -3.13559 D25 -0.01864 -0.00030 0.02425 0.00000 0.02422 0.00559 D26 -0.05062 0.00036 0.03567 0.00000 0.03569 -0.01493 D27 -3.13649 -0.00157 -0.02342 0.00000 -0.02353 3.12317 D28 -3.11484 0.00023 -0.02439 0.00000 -0.02432 -3.13916 D29 0.08248 -0.00170 -0.08348 0.00000 -0.08354 -0.00106 D30 -0.03695 -0.00148 -0.01780 0.00000 -0.01780 -0.05475 D31 3.05775 -0.00065 0.03250 0.00000 0.03242 3.09017 D32 3.11000 -0.00134 -0.02276 0.00000 -0.02275 3.08724 D33 -0.07849 -0.00051 0.02754 0.00000 0.02747 -0.05102 Item Value Threshold Converged? Maximum Force 0.098835 0.000450 NO RMS Force 0.020501 0.000300 NO Maximum Displacement 0.297834 0.001800 NO RMS Displacement 0.076069 0.001200 NO Predicted change in Energy=-3.491598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492704 2.316809 -0.046240 2 6 0 -1.822425 1.532073 0.041688 3 6 0 0.752058 1.484378 0.028973 4 6 0 -1.697716 0.042555 -0.065028 5 6 0 0.740009 0.141709 0.009334 6 6 0 -0.518006 -0.598919 -0.071373 7 1 0 -2.323518 1.776888 1.002201 8 1 0 -0.475639 2.895064 -0.994854 9 1 0 -2.505537 1.898097 -0.752357 10 1 0 -0.472804 3.077939 0.761496 11 1 0 -2.642377 -0.495651 -0.122270 12 1 0 1.680386 2.050138 0.083239 13 1 0 -0.453381 -1.684595 -0.132987 14 1 0 1.655505 -0.444885 0.051778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546512 0.000000 3 C 1.499343 2.574956 0.000000 4 C 2.573837 1.498535 2.844131 0.000000 5 C 2.500746 2.915515 1.342867 2.440874 0.000000 6 C 2.915946 2.501084 2.441978 1.342849 1.462069 7 H 2.177756 1.110682 3.239121 2.130380 3.611758 8 H 1.111098 2.178530 2.132016 3.239577 3.172878 9 H 2.173803 1.109560 3.375435 2.137296 3.768108 10 H 1.110024 2.174695 2.139232 3.375961 3.264676 11 H 3.540735 2.193369 3.932630 1.088727 3.444428 12 H 2.193216 3.541158 1.088496 3.932423 2.128819 13 H 4.002537 3.500250 3.394363 2.129797 2.186280 14 H 3.500195 4.000558 2.130444 3.390477 1.088130 6 7 8 9 10 6 C 0.000000 7 H 3.171261 0.000000 8 H 3.614212 2.941633 0.000000 9 H 3.263297 1.768133 2.274474 0.000000 10 H 3.770279 2.275042 1.765847 2.795672 0.000000 11 H 2.127488 2.555492 4.117414 2.479065 4.273012 12 H 3.445916 4.117087 2.554335 4.271216 2.480451 13 H 1.089341 4.094866 4.660105 4.175002 4.845844 14 H 2.182440 4.655342 4.097862 4.842569 4.176565 11 12 13 14 11 H 0.000000 12 H 5.020912 0.000000 13 H 2.491066 4.306732 0.000000 14 H 4.301704 2.495345 2.453246 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.223005 0.759720 -0.059223 2 6 0 -1.208842 -0.782143 0.059766 3 6 0 0.119137 1.423564 0.018210 4 6 0 0.144796 -1.420213 -0.018576 5 6 0 1.276241 0.742134 0.025568 6 6 0 1.289981 -0.718969 -0.025745 7 1 0 -1.682370 -1.074642 1.020926 8 1 0 -1.704362 1.044322 -1.019346 9 1 0 -1.858060 -1.206876 -0.733480 10 1 0 -1.881604 1.173274 0.732845 11 1 0 0.139534 -2.508347 -0.054106 12 1 0 0.092406 2.511255 0.050402 13 1 0 2.263301 -1.206475 -0.066378 14 1 0 2.241299 1.242927 0.069136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0666850 4.9675421 2.5933864 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6065259910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000010 0.000017 0.008969 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995846 -0.000529 -0.000472 -0.091046 Ang= -10.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.316138963537E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910193 -0.000563760 0.000291016 2 6 0.001968243 0.001568572 -0.000362860 3 6 -0.000586711 -0.001498254 -0.000506551 4 6 0.001365698 -0.001021563 0.000230264 5 6 0.000032623 0.001415363 0.000062006 6 6 -0.001598516 0.000559192 0.000202887 7 1 -0.000140490 -0.000697333 0.000255254 8 1 0.000700834 -0.000523889 -0.000224445 9 1 -0.000346882 -0.000291219 0.000003167 10 1 0.000474154 -0.000211394 0.000010471 11 1 -0.000048695 0.000236123 -0.000055048 12 1 -0.000091773 0.000003878 0.000196695 13 1 0.000395860 0.000937884 -0.000191701 14 1 -0.000214152 0.000086399 0.000088844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968243 RMS 0.000761367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025423 RMS 0.000452669 Search for a local minimum. Step number 23 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 22 21 23 ITU= 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00232 0.00250 0.00602 0.01327 Eigenvalues --- 0.02090 0.02526 0.03015 0.03135 0.03440 Eigenvalues --- 0.05266 0.05906 0.09780 0.09874 0.12443 Eigenvalues --- 0.14569 0.15608 0.15835 0.15979 0.18781 Eigenvalues --- 0.19529 0.21852 0.21999 0.29339 0.31201 Eigenvalues --- 0.34668 0.35094 0.36922 0.37168 0.37233 Eigenvalues --- 0.37341 0.38301 0.40109 0.41549 0.60952 Eigenvalues --- 0.74052 RFO step: Lambda=-3.17844181D-04 EMin= 2.09539195D-06 Quartic linear search produced a step of -0.01304. Iteration 1 RMS(Cart)= 0.09077258 RMS(Int)= 0.00479169 Iteration 2 RMS(Cart)= 0.00543298 RMS(Int)= 0.00111798 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00111784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92248 -0.00149 0.00003 -0.01606 -0.01703 2.90545 R2 2.83335 -0.00075 -0.00006 -0.00088 -0.00137 2.83197 R3 2.09967 -0.00007 0.00001 0.00416 0.00417 2.10384 R4 2.09764 -0.00013 0.00002 0.00156 0.00158 2.09922 R5 2.83182 -0.00022 -0.00012 0.00407 0.00348 2.83530 R6 2.09888 0.00013 -0.00002 0.00526 0.00524 2.10412 R7 2.09676 0.00012 -0.00001 0.00267 0.00266 2.09942 R8 2.53765 -0.00203 -0.00004 -0.00237 -0.00187 2.53578 R9 2.05696 -0.00007 0.00000 0.00094 0.00094 2.05790 R10 2.53762 -0.00180 -0.00005 0.00211 0.00256 2.54018 R11 2.05740 -0.00007 -0.00001 0.00234 0.00233 2.05972 R12 2.76291 -0.00053 -0.00002 -0.00280 -0.00180 2.76111 R13 2.05627 -0.00022 0.00006 0.00072 0.00078 2.05705 R14 2.05856 -0.00090 0.00003 -0.00356 -0.00353 2.05503 A1 2.01446 0.00000 -0.00002 -0.00867 -0.01318 2.00128 A2 1.90268 0.00042 -0.00001 0.01261 0.01376 1.91645 A3 1.89861 0.00031 0.00000 0.00800 0.00941 1.90802 A4 1.89549 -0.00051 0.00003 -0.00463 -0.00319 1.89230 A5 1.90637 -0.00036 0.00002 0.00886 0.01040 1.91677 A6 1.83810 0.00016 -0.00003 -0.01720 -0.01782 1.82028 A7 2.01392 -0.00011 0.00001 -0.00755 -0.01205 2.00187 A8 1.90206 0.00046 -0.00001 0.01447 0.01555 1.91761 A9 1.89788 0.00037 -0.00001 0.01008 0.01150 1.90938 A10 1.89465 -0.00044 0.00001 -0.00907 -0.00765 1.88701 A11 1.90516 -0.00025 0.00000 0.00441 0.00593 1.91109 A12 1.84254 -0.00002 -0.00001 -0.01304 -0.01369 1.82884 A13 2.14949 0.00015 -0.00001 -0.00545 -0.00808 2.14141 A14 2.00642 -0.00012 0.00000 0.00186 0.00317 2.00958 A15 2.12712 -0.00003 0.00002 0.00360 0.00492 2.13204 A16 2.15109 -0.00017 0.00002 -0.00435 -0.00701 2.14408 A17 2.00745 -0.00014 -0.00002 -0.00382 -0.00251 2.00494 A18 2.12453 0.00032 0.00000 0.00805 0.00938 2.13392 A19 2.11182 -0.00006 0.00003 0.00200 0.00080 2.11263 A20 2.13044 0.00007 -0.00001 0.00126 0.00178 2.13222 A21 2.04092 -0.00001 -0.00001 -0.00326 -0.00274 2.03818 A22 2.11024 0.00020 -0.00003 -0.00765 -0.00887 2.10137 A23 2.12760 0.00036 -0.00003 0.00505 0.00561 2.13321 A24 2.04534 -0.00055 0.00006 0.00262 0.00327 2.04861 D1 -0.18897 0.00000 0.00000 -0.19277 -0.19246 -0.38143 D2 1.94720 -0.00030 0.00001 -0.19875 -0.19903 1.74817 D3 -2.33569 0.00012 -0.00001 -0.20112 -0.20063 -2.53632 D4 1.94918 -0.00034 0.00002 -0.19515 -0.19537 1.75380 D5 -2.19784 -0.00064 0.00004 -0.20113 -0.20194 -2.39978 D6 -0.19754 -0.00022 0.00002 -0.20350 -0.20355 -0.40109 D7 -2.33824 0.00023 -0.00002 -0.20456 -0.20407 -2.54232 D8 -0.20207 -0.00007 0.00000 -0.21054 -0.21064 -0.41271 D9 1.79822 0.00035 -0.00002 -0.21291 -0.21225 1.58598 D10 0.13734 0.00000 0.00001 0.13371 0.13343 0.27077 D11 -3.02290 0.00010 -0.00001 0.13417 0.13407 -2.88882 D12 -2.00464 -0.00015 0.00000 0.12688 0.12715 -1.87749 D13 1.11831 -0.00006 -0.00001 0.12735 0.12778 1.24610 D14 2.28250 0.00013 0.00001 0.14504 0.14449 2.42699 D15 -0.87773 0.00022 -0.00001 0.14550 0.14513 -0.73261 D16 0.13828 -0.00001 -0.00001 0.13777 0.13739 0.27568 D17 -3.01961 0.00005 0.00001 0.13032 0.13018 -2.88943 D18 -2.00184 -0.00019 -0.00002 0.13116 0.13137 -1.87047 D19 1.12346 -0.00013 0.00001 0.12371 0.12415 1.24761 D20 2.28113 0.00020 -0.00001 0.14912 0.14852 2.42965 D21 -0.87676 0.00026 0.00001 0.14167 0.14130 -0.73546 D22 -0.01389 0.00005 -0.00001 0.00147 0.00162 -0.01227 D23 3.12728 0.00004 0.00000 -0.01775 -0.01752 3.10976 D24 -3.13559 -0.00005 0.00001 0.00101 0.00098 -3.13461 D25 0.00559 -0.00006 0.00001 -0.01822 -0.01816 -0.01258 D26 -0.01493 0.00004 0.00001 -0.00298 -0.00293 -0.01786 D27 3.12317 0.00012 -0.00001 -0.00015 0.00006 3.12323 D28 -3.13916 -0.00001 -0.00001 0.00507 0.00494 -3.13422 D29 -0.00106 0.00006 -0.00003 0.00790 0.00792 0.00687 D30 -0.05475 -0.00006 -0.00001 -0.07415 -0.07379 -0.12854 D31 3.09017 -0.00014 0.00001 -0.07686 -0.07664 3.01353 D32 3.08724 -0.00006 -0.00001 -0.05588 -0.05564 3.03160 D33 -0.05102 -0.00014 0.00001 -0.05858 -0.05849 -0.10952 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.297050 0.001800 NO RMS Displacement 0.091917 0.001200 NO Predicted change in Energy=-2.549036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497189 2.308769 -0.097463 2 6 0 -1.810689 1.532426 0.092039 3 6 0 0.744707 1.486252 0.066880 4 6 0 -1.695770 0.049076 -0.101865 5 6 0 0.732426 0.144496 0.053815 6 6 0 -0.516517 -0.596057 -0.109246 7 1 0 -2.216098 1.717862 1.112351 8 1 0 -0.478040 2.776867 -1.107397 9 1 0 -2.581736 1.937878 -0.597410 10 1 0 -0.474501 3.169594 0.604304 11 1 0 -2.645635 -0.473569 -0.214154 12 1 0 1.665514 2.056376 0.180819 13 1 0 -0.446056 -1.674054 -0.233966 14 1 0 1.643434 -0.444317 0.144893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537498 0.000000 3 C 1.498616 2.555936 0.000000 4 C 2.557895 1.500377 2.837231 0.000000 5 C 2.493776 2.897455 1.341877 2.435052 0.000000 6 C 2.904915 2.499167 2.440844 1.344205 1.461119 7 H 2.183454 1.113454 3.148495 2.128358 3.505678 8 H 1.113305 2.182484 2.130663 3.151953 3.121382 9 H 2.175509 1.110966 3.422056 2.144312 3.824132 10 H 1.110861 2.174427 2.146842 3.424589 3.303170 11 H 3.517221 2.194289 3.926105 1.089959 3.444577 12 H 2.195092 3.516588 1.088994 3.925225 2.131213 13 H 3.985490 3.500002 3.390570 2.132701 2.186038 14 H 3.495781 3.980108 2.130937 3.384466 1.088545 6 7 8 9 10 6 C 0.000000 7 H 3.120112 0.000000 8 H 3.517728 3.011581 0.000000 9 H 3.305187 1.762209 2.321535 0.000000 10 H 3.832891 2.323532 1.756180 2.720603 0.000000 11 H 2.135217 2.597400 4.007704 2.442549 4.319299 12 H 3.446854 4.006153 2.602582 4.319585 2.449134 13 H 1.087473 4.055948 4.535924 4.211802 4.915734 14 H 2.180138 4.528463 4.055232 4.906926 4.213912 11 12 13 14 11 H 0.000000 12 H 5.014243 0.000000 13 H 2.505934 4.306610 0.000000 14 H 4.304170 2.501048 2.453927 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.237257 0.714912 -0.121696 2 6 0 -1.181057 -0.802125 0.121901 3 6 0 0.074787 1.422249 0.033435 4 6 0 0.180731 -1.412187 -0.034590 5 6 0 1.249406 0.773909 0.057039 6 6 0 1.308983 -0.681744 -0.054287 7 1 0 -1.548992 -1.034768 1.146733 8 1 0 -1.627982 0.918553 -1.144102 9 1 0 -1.896153 -1.311867 -0.558576 10 1 0 -1.992010 1.168233 0.555696 11 1 0 0.190214 -2.499586 -0.108639 12 1 0 0.009704 2.506696 0.108582 13 1 0 2.292240 -1.136005 -0.151498 14 1 0 2.199416 1.298660 0.140985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0901604 4.9786894 2.6157881 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7406117914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.004096 0.000060 -0.013914 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.313573119509E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248547 0.003659148 -0.000317377 2 6 -0.002969745 -0.000327751 0.000238958 3 6 0.000654862 0.000081541 0.000813254 4 6 0.000808770 -0.001776620 -0.000260530 5 6 0.002274073 -0.000275402 -0.001486259 6 6 -0.004390581 0.001931136 0.000394590 7 1 0.001264104 -0.000479841 -0.000150749 8 1 0.000152687 -0.001696190 -0.000230721 9 1 0.000938621 -0.000220401 -0.000010528 10 1 0.000069148 -0.001089538 0.000474342 11 1 0.001231558 0.000041540 -0.000004260 12 1 -0.000314363 -0.000466945 -0.000172693 13 1 0.000225964 0.000308976 0.000018142 14 1 -0.000193647 0.000310346 0.000693832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390581 RMS 0.001271555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002925992 RMS 0.000588842 Search for a local minimum. Step number 24 out of a maximum of 81 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 23 24 DE= -2.57D-04 DEPred=-2.55D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 8.0491D-01 2.3433D+00 Trust test= 1.01D+00 RLast= 7.81D-01 DXMaxT set to 8.05D-01 ITU= 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00237 0.00242 0.01038 0.01534 Eigenvalues --- 0.02195 0.02526 0.03054 0.03508 0.04161 Eigenvalues --- 0.05208 0.07402 0.09701 0.09805 0.12359 Eigenvalues --- 0.14413 0.15724 0.15871 0.15978 0.18361 Eigenvalues --- 0.21075 0.21511 0.21907 0.30012 0.31748 Eigenvalues --- 0.34743 0.35171 0.36968 0.37171 0.37233 Eigenvalues --- 0.37344 0.38882 0.40606 0.44353 0.63031 Eigenvalues --- 0.68486 Eigenvalue 1 is 2.40D-05 Eigenvector: D8 D5 D9 D6 D2 1 0.27029 0.26918 0.26509 0.26399 0.25906 D7 D4 D3 D1 D14 1 0.25700 0.25589 0.25387 0.24577 -0.18710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-5.76063465D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58225 0.41775 Iteration 1 RMS(Cart)= 0.12519353 RMS(Int)= 0.23965557 Iteration 2 RMS(Cart)= 0.11673330 RMS(Int)= 0.13440707 Iteration 3 RMS(Cart)= 0.09814320 RMS(Int)= 0.04632128 Iteration 4 RMS(Cart)= 0.03815271 RMS(Int)= 0.01760899 Iteration 5 RMS(Cart)= 0.00128180 RMS(Int)= 0.01756740 Iteration 6 RMS(Cart)= 0.00000736 RMS(Int)= 0.01756740 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01756740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90545 0.00125 0.00712 -0.03120 -0.04178 2.86367 R2 2.83197 0.00048 0.00057 -0.00303 -0.00993 2.82205 R3 2.10384 -0.00050 -0.00174 0.01294 0.01120 2.11504 R4 2.09922 -0.00054 -0.00066 0.00181 0.00115 2.10037 R5 2.83530 -0.00021 -0.00145 0.00019 -0.00751 2.82779 R6 2.10412 -0.00068 -0.00219 0.01287 0.01068 2.11480 R7 2.09942 -0.00073 -0.00111 0.00164 0.00053 2.09995 R8 2.53578 -0.00032 0.00078 0.00652 0.01547 2.55125 R9 2.05790 -0.00053 -0.00039 0.00162 0.00123 2.05913 R10 2.54018 -0.00293 -0.00107 0.01475 0.02332 2.56350 R11 2.05972 -0.00109 -0.00097 0.00502 0.00404 2.06377 R12 2.76111 0.00144 0.00075 0.00676 0.02327 2.78438 R13 2.05705 -0.00027 -0.00033 -0.00084 -0.00117 2.05588 R14 2.05503 -0.00029 0.00147 0.00354 0.00501 2.06004 A1 2.00128 0.00001 0.00551 -0.07677 -0.13956 1.86172 A2 1.91645 -0.00023 -0.00575 0.03903 0.04151 1.95796 A3 1.90802 -0.00006 -0.00393 0.02260 0.04837 1.95639 A4 1.89230 -0.00025 0.00133 -0.01281 0.00807 1.90038 A5 1.91677 -0.00020 -0.00435 0.05168 0.07261 1.98938 A6 1.82028 0.00082 0.00744 -0.01831 -0.02082 1.79946 A7 2.00187 0.00000 0.00504 -0.07276 -0.13465 1.86722 A8 1.91761 -0.00039 -0.00650 0.03928 0.03986 1.95747 A9 1.90938 -0.00021 -0.00480 0.02492 0.04873 1.95811 A10 1.88701 0.00003 0.00319 -0.02134 0.00094 1.88794 A11 1.91109 0.00007 -0.00248 0.04334 0.06577 1.97687 A12 1.82884 0.00057 0.00572 -0.00809 -0.01199 1.81685 A13 2.14141 -0.00040 0.00338 -0.04439 -0.08033 2.06109 A14 2.00958 0.00043 -0.00132 0.02568 0.04274 2.05232 A15 2.13204 -0.00003 -0.00206 0.01763 0.03498 2.16702 A16 2.14408 -0.00031 0.00293 -0.03855 -0.07201 2.07207 A17 2.00494 0.00074 0.00105 0.01464 0.03379 2.03873 A18 2.13392 -0.00043 -0.00392 0.02370 0.03822 2.17214 A19 2.11263 -0.00059 -0.00034 -0.00967 -0.02893 2.08370 A20 2.13222 0.00008 -0.00074 0.00696 0.01445 2.14667 A21 2.03818 0.00051 0.00115 0.00368 0.01336 2.05154 A22 2.10137 0.00132 0.00371 -0.02827 -0.04051 2.06086 A23 2.13321 -0.00041 -0.00234 0.01574 0.02131 2.15452 A24 2.04861 -0.00091 -0.00137 0.01252 0.01897 2.06758 D1 -0.38143 0.00001 0.08040 -0.80177 -0.70735 -1.08878 D2 1.74817 -0.00026 0.08314 -0.85152 -0.76956 0.97861 D3 -2.53632 0.00009 0.08381 -0.82563 -0.73054 3.01632 D4 1.75380 -0.00050 0.08162 -0.84353 -0.76321 0.99059 D5 -2.39978 -0.00077 0.08436 -0.89328 -0.82543 3.05798 D6 -0.40109 -0.00042 0.08503 -0.86738 -0.78641 -1.18750 D7 -2.54232 0.00031 0.08525 -0.83180 -0.73532 3.00555 D8 -0.41271 0.00005 0.08800 -0.88155 -0.79754 -1.21025 D9 1.58598 0.00040 0.08867 -0.85566 -0.75852 0.82746 D10 0.27077 -0.00002 -0.05574 0.59575 0.52150 0.79227 D11 -2.88882 -0.00010 -0.05601 0.52972 0.46321 -2.42561 D12 -1.87749 0.00047 -0.05312 0.60820 0.55333 -1.32416 D13 1.24610 0.00039 -0.05338 0.54218 0.49504 1.74114 D14 2.42699 -0.00026 -0.06036 0.60993 0.53398 2.96097 D15 -0.73261 -0.00034 -0.06063 0.54391 0.47569 -0.25691 D16 0.27568 -0.00004 -0.05740 0.55510 0.47942 0.75510 D17 -2.88943 -0.00008 -0.05438 0.54540 0.48029 -2.40914 D18 -1.87047 0.00045 -0.05488 0.57040 0.51348 -1.35699 D19 1.24761 0.00041 -0.05186 0.56071 0.51435 1.76195 D20 2.42965 -0.00026 -0.06204 0.56904 0.49209 2.92174 D21 -0.73546 -0.00031 -0.05903 0.55935 0.49296 -0.24250 D22 -0.01227 -0.00025 -0.00068 -0.05912 -0.05945 -0.07172 D23 3.10976 0.00026 0.00732 0.00178 0.01574 3.12550 D24 -3.13461 -0.00016 -0.00041 0.01147 0.00302 -3.13159 D25 -0.01258 0.00035 0.00759 0.07237 0.07821 0.06563 D26 -0.01786 -0.00008 0.00122 -0.01759 -0.01738 -0.03523 D27 3.12323 -0.00007 -0.00002 -0.04578 -0.03998 3.08325 D28 -3.13422 -0.00005 -0.00206 -0.00698 -0.01809 3.13087 D29 0.00687 -0.00004 -0.00331 -0.03517 -0.04070 -0.03383 D30 -0.12854 0.00016 0.03083 -0.26006 -0.21776 -0.34630 D31 3.01353 0.00015 0.03202 -0.23321 -0.19631 2.81722 D32 3.03160 -0.00032 0.02325 -0.31785 -0.28892 2.74267 D33 -0.10952 -0.00033 0.02444 -0.29100 -0.26747 -0.37699 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 1.250646 0.001800 NO RMS Displacement 0.357891 0.001200 NO Predicted change in Energy=-3.039981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528024 2.242645 -0.286909 2 6 0 -1.733522 1.524383 0.285170 3 6 0 0.679216 1.529020 0.226356 4 6 0 -1.702580 0.126228 -0.247203 5 6 0 0.685573 0.179610 0.184879 6 6 0 -0.518584 -0.535358 -0.273195 7 1 0 -1.703130 1.473067 1.402686 8 1 0 -0.514046 2.219560 -1.405814 9 1 0 -2.683376 2.057211 0.064403 10 1 0 -0.541586 3.330096 -0.057500 11 1 0 -2.655086 -0.298812 -0.570854 12 1 0 1.527423 2.135449 0.542762 13 1 0 -0.416491 -1.571933 -0.594849 14 1 0 1.528062 -0.419569 0.523670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515388 0.000000 3 C 1.493362 2.413459 0.000000 4 C 2.420822 1.496400 2.804466 0.000000 5 C 2.439572 2.769565 1.350062 2.427513 0.000000 6 C 2.778053 2.455683 2.438427 1.356547 1.473433 7 H 2.197239 1.119106 2.657528 2.129813 2.976909 8 H 1.119230 2.197685 2.136515 2.671522 2.851453 9 H 2.191654 1.111246 3.407673 2.188094 3.858719 10 H 1.111469 2.190601 2.194267 3.413014 3.389724 11 H 3.326263 2.214972 3.885111 1.092098 3.458327 12 H 2.219168 3.327689 1.089645 3.885091 2.159189 13 H 3.828612 3.477955 3.389816 2.158387 2.211430 14 H 3.460046 3.804440 2.146144 3.365886 1.087927 6 7 8 9 10 6 C 0.000000 7 H 2.871497 0.000000 8 H 2.978660 3.139880 0.000000 9 H 3.394365 1.758723 2.625622 0.000000 10 H 3.871536 2.632468 1.746997 2.494466 0.000000 11 H 2.170069 2.817913 3.409313 2.440328 4.230768 12 H 3.461956 3.408034 2.823405 4.238605 2.463391 13 H 1.090125 3.862332 3.878479 4.329442 4.932979 14 H 2.199355 3.846472 3.854623 4.907299 4.322175 11 12 13 14 11 H 0.000000 12 H 4.965798 0.000000 13 H 2.575407 4.337930 0.000000 14 H 4.325656 2.555090 2.521966 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.200561 0.563880 -0.365239 2 6 0 -1.087209 -0.760488 0.362496 3 6 0 -0.049145 1.400760 0.086430 4 6 0 0.200424 -1.388186 -0.070183 5 6 0 1.171575 0.826634 0.140178 6 6 0 1.308446 -0.610258 -0.155811 7 1 0 -1.055931 -0.630185 1.473551 8 1 0 -1.145568 0.441536 -1.476403 9 1 0 -1.971908 -1.410696 0.191017 10 1 0 -2.192875 1.040880 -0.213100 11 1 0 0.181002 -2.460573 -0.275824 12 1 0 -0.238114 2.456028 0.281427 13 1 0 2.295388 -0.996409 -0.411164 14 1 0 2.066829 1.365372 0.443273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1744293 5.1181240 2.8277395 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.8475157848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.022925 0.001844 -0.025317 Ang= 3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.378563212708E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0019 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 0.004616991 0.020202772 -0.001468372 2 6 -0.019208374 0.001814833 0.001171755 3 6 0.014153363 -0.007326337 -0.005174304 4 6 0.004749018 -0.017792876 -0.001541620 5 6 0.000788142 0.001337268 0.003064369 6 6 -0.010723786 0.005315427 0.002627894 7 1 0.001506659 0.002312132 -0.002415617 8 1 -0.002121181 -0.001327138 0.002490916 9 1 0.002961706 -0.002256039 -0.002046468 10 1 0.001241512 -0.003811573 0.003014695 11 1 0.005252186 -0.000404089 0.001605953 12 1 -0.002441384 -0.003063977 0.000268956 13 1 0.000164398 0.004253853 0.000197995 14 1 -0.000939250 0.000745743 -0.001796152 ------------------------------------------------------------------- Cartesian Forces: Max 0.020202772 RMS 0.006412771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012720137 RMS 0.003413372 Search for a local minimum. Step number 25 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 24 DE= 6.50D-03 DEPred=-3.04D-04 R=-2.14D+01 Trust test=-2.14D+01 RLast= 2.94D+00 DXMaxT set to 4.02D-01 ITU= -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 1 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78283. Iteration 1 RMS(Cart)= 0.13863163 RMS(Int)= 0.16092987 Iteration 2 RMS(Cart)= 0.10759028 RMS(Int)= 0.06098704 Iteration 3 RMS(Cart)= 0.05239246 RMS(Int)= 0.00378099 Iteration 4 RMS(Cart)= 0.00220355 RMS(Int)= 0.00308305 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00308305 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00308305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86367 0.01272 0.03271 0.00000 0.03566 2.89933 R2 2.82205 0.00988 0.00777 0.00000 0.00899 2.83103 R3 2.11504 -0.00249 -0.00876 0.00000 -0.00876 2.10627 R4 2.10037 -0.00312 -0.00090 0.00000 -0.00090 2.09947 R5 2.82779 0.00880 0.00588 0.00000 0.00688 2.83466 R6 2.11480 -0.00248 -0.00836 0.00000 -0.00836 2.10644 R7 2.09995 -0.00321 -0.00041 0.00000 -0.00041 2.09954 R8 2.55125 -0.00329 -0.01211 0.00000 -0.01346 2.53779 R9 2.05913 -0.00353 -0.00096 0.00000 -0.00096 2.05817 R10 2.56350 -0.01085 -0.01826 0.00000 -0.01982 2.54368 R11 2.06377 -0.00490 -0.00316 0.00000 -0.00316 2.06060 R12 2.78438 0.00122 -0.01822 0.00000 -0.02090 2.76348 R13 2.05588 -0.00170 0.00091 0.00000 0.00091 2.05680 R14 2.06004 -0.00409 -0.00392 0.00000 -0.00392 2.05611 A1 1.86172 0.00032 0.10925 0.00000 0.12177 1.98350 A2 1.95796 -0.00346 -0.03250 0.00000 -0.03470 1.92326 A3 1.95639 0.00152 -0.03786 0.00000 -0.04277 1.91362 A4 1.90038 -0.00116 -0.00632 0.00000 -0.01052 1.88985 A5 1.98938 0.00083 -0.05684 0.00000 -0.06086 1.92852 A6 1.79946 0.00172 0.01630 0.00000 0.01828 1.81774 A7 1.86722 -0.00049 0.10541 0.00000 0.11769 1.98491 A8 1.95747 -0.00293 -0.03120 0.00000 -0.03314 1.92432 A9 1.95811 0.00109 -0.03815 0.00000 -0.04291 1.91520 A10 1.88794 -0.00045 -0.00073 0.00000 -0.00485 1.88309 A11 1.97687 0.00162 -0.05149 0.00000 -0.05544 1.92143 A12 1.81685 0.00104 0.00939 0.00000 0.01131 1.82816 A13 2.06109 -0.00173 0.06288 0.00000 0.07001 2.13109 A14 2.05232 0.00216 -0.03346 0.00000 -0.03687 2.01546 A15 2.16702 -0.00032 -0.02738 0.00000 -0.03084 2.13618 A16 2.07207 -0.00135 0.05637 0.00000 0.06292 2.13499 A17 2.03873 0.00313 -0.02645 0.00000 -0.02972 2.00901 A18 2.17214 -0.00176 -0.02992 0.00000 -0.03323 2.13891 A19 2.08370 0.00191 0.02264 0.00000 0.02600 2.10969 A20 2.14667 -0.00067 -0.01131 0.00000 -0.01279 2.13388 A21 2.05154 -0.00122 -0.01046 0.00000 -0.01194 2.03960 A22 2.06086 0.00666 0.03171 0.00000 0.03465 2.09551 A23 2.15452 -0.00294 -0.01669 0.00000 -0.01814 2.13638 A24 2.06758 -0.00370 -0.01485 0.00000 -0.01630 2.05128 D1 -1.08878 0.00579 0.55373 0.00000 0.55350 -0.53528 D2 0.97861 0.00327 0.60244 0.00000 0.60369 1.58229 D3 3.01632 0.00337 0.57189 0.00000 0.57089 -2.69598 D4 0.99059 0.00260 0.59747 0.00000 0.59870 1.58929 D5 3.05798 0.00008 0.64617 0.00000 0.64889 -2.57632 D6 -1.18750 0.00019 0.61562 0.00000 0.61609 -0.57141 D7 3.00555 0.00352 0.57563 0.00000 0.57461 -2.70303 D8 -1.21025 0.00100 0.62433 0.00000 0.62480 -0.58545 D9 0.82746 0.00110 0.59379 0.00000 0.59201 1.41946 D10 0.79227 -0.00455 -0.40824 0.00000 -0.40649 0.38578 D11 -2.42561 -0.00304 -0.36261 0.00000 -0.36182 -2.78743 D12 -1.32416 0.00004 -0.43316 0.00000 -0.43310 -1.75726 D13 1.74114 0.00155 -0.38753 0.00000 -0.38843 1.35271 D14 2.96097 -0.00182 -0.41801 0.00000 -0.41553 2.54544 D15 -0.25691 -0.00031 -0.37239 0.00000 -0.37085 -0.62776 D16 0.75510 -0.00318 -0.37531 0.00000 -0.37348 0.38162 D17 -2.40914 -0.00279 -0.37599 0.00000 -0.37508 -2.78422 D18 -1.35699 0.00084 -0.40196 0.00000 -0.40179 -1.75879 D19 1.76195 0.00122 -0.40264 0.00000 -0.40340 1.35856 D20 2.92174 -0.00107 -0.38522 0.00000 -0.38281 2.53893 D21 -0.24250 -0.00068 -0.38590 0.00000 -0.38442 -0.62691 D22 -0.07172 0.00012 0.04654 0.00000 0.04654 -0.02518 D23 3.12550 -0.00015 -0.01232 0.00000 -0.01303 3.11247 D24 -3.13159 -0.00161 -0.00237 0.00000 -0.00138 -3.13297 D25 0.06563 -0.00188 -0.06122 0.00000 -0.06095 0.00468 D26 -0.03523 -0.00050 0.01360 0.00000 0.01376 -0.02147 D27 3.08325 0.00073 0.03130 0.00000 0.03065 3.11391 D28 3.13087 -0.00098 0.01416 0.00000 0.01530 -3.13702 D29 -0.03383 0.00024 0.03186 0.00000 0.03219 -0.00164 D30 -0.34630 0.00047 0.17047 0.00000 0.16921 -0.17710 D31 2.81722 -0.00069 0.15368 0.00000 0.15319 2.97041 D32 2.74267 0.00073 0.22618 0.00000 0.22556 2.96823 D33 -0.37699 -0.00043 0.20938 0.00000 0.20954 -0.16745 Item Value Threshold Converged? Maximum Force 0.012720 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 1.014604 0.001800 NO RMS Displacement 0.284030 0.001200 NO Predicted change in Energy=-4.470374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500880 2.301574 -0.133903 2 6 0 -1.801514 1.531652 0.129772 3 6 0 0.736185 1.491350 0.106031 4 6 0 -1.696491 0.059548 -0.138551 5 6 0 0.725313 0.148634 0.084110 6 6 0 -0.516532 -0.588134 -0.147250 7 1 0 -2.120682 1.664711 1.189462 8 1 0 -0.478625 2.670623 -1.185389 9 1 0 -2.626080 1.971247 -0.471249 10 1 0 -0.484292 3.227794 0.479405 11 1 0 -2.646617 -0.449903 -0.302086 12 1 0 1.647730 2.064913 0.268290 13 1 0 -0.441089 -1.660244 -0.316771 14 1 0 1.627422 -0.442166 0.231729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534260 0.000000 3 C 1.498119 2.538130 0.000000 4 C 2.540903 1.500039 2.833335 0.000000 5 C 2.487213 2.880916 1.342939 2.433649 0.000000 6 C 2.889781 2.494275 2.440841 1.346057 1.462373 7 H 2.186469 1.114682 3.060322 2.126054 3.408809 8 H 1.114592 2.185622 2.129369 3.065417 3.069449 9 H 2.177015 1.111027 3.445051 2.151609 3.855149 10 H 1.110993 2.175825 2.155043 3.448054 3.331760 11 H 3.493294 2.197103 3.921527 1.090424 3.446347 12 H 2.198703 3.492970 1.089136 3.920564 2.134689 13 H 3.966487 3.498336 3.390765 2.136698 2.189348 14 H 3.491628 3.957771 2.132742 3.381896 1.088410 6 7 8 9 10 6 C 0.000000 7 H 3.071711 0.000000 8 H 3.420331 3.057471 0.000000 9 H 3.332507 1.762768 2.368689 0.000000 10 H 3.867175 2.371746 1.755566 2.658930 0.000000 11 H 2.140174 2.640628 3.901038 2.427140 4.337261 12 H 3.448965 3.899955 2.646026 4.338334 2.437700 13 H 1.088049 4.018096 4.417275 4.240965 4.952644 14 H 2.182079 4.405051 4.016604 4.940751 4.241378 11 12 13 14 11 H 0.000000 12 H 5.009096 0.000000 13 H 2.515848 4.310714 0.000000 14 H 4.307253 2.507428 2.462378 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.235753 0.692891 -0.172083 2 6 0 -1.166985 -0.800703 0.172015 3 6 0 0.055357 1.420235 0.047843 4 6 0 0.187038 -1.408499 -0.045519 5 6 0 1.237380 0.783445 0.076200 6 6 0 1.311269 -0.668941 -0.077589 7 1 0 -1.448669 -0.964505 1.238007 8 1 0 -1.536796 0.829034 -1.236580 9 1 0 -1.932595 -1.355667 -0.411284 10 1 0 -2.055265 1.171798 0.405283 11 1 0 0.195436 -2.493704 -0.151738 12 1 0 -0.027726 2.501195 0.151959 13 1 0 2.296533 -1.111143 -0.210118 14 1 0 2.179247 1.312422 0.209267 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1008500 4.9945425 2.6412519 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8680504537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003713 0.000195 -0.004509 Ang= 0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 -0.019675 -0.001716 0.020815 Ang= -3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.312246793931E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580949 0.005428874 -0.000696506 2 6 -0.004578434 -0.000057690 0.000623024 3 6 0.001988615 -0.000793620 0.000232866 4 6 0.001573027 -0.003843614 -0.001154526 5 6 0.002272526 0.000095877 -0.000329321 6 6 -0.005766397 0.002616268 0.000718680 7 1 0.001574267 -0.000042538 -0.000578524 8 1 -0.000300935 -0.001922017 0.000233659 9 1 0.001435560 -0.000360263 -0.000043709 10 1 0.000040823 -0.001631359 0.000596735 11 1 0.001902791 0.000005283 0.000335078 12 1 -0.000631314 -0.000830348 -0.000031355 13 1 0.000180209 0.000978106 -0.000081068 14 1 -0.000271686 0.000357042 0.000174967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766397 RMS 0.001817103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004597123 RMS 0.000888921 Search for a local minimum. Step number 26 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 26 ITU= 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 1 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00243 0.00248 0.01107 0.01574 Eigenvalues --- 0.02055 0.02524 0.03128 0.03557 0.03829 Eigenvalues --- 0.05221 0.06699 0.09325 0.09663 0.12214 Eigenvalues --- 0.14371 0.15698 0.15847 0.15987 0.18230 Eigenvalues --- 0.21137 0.21242 0.21623 0.29938 0.32145 Eigenvalues --- 0.34913 0.35094 0.36963 0.37174 0.37233 Eigenvalues --- 0.37344 0.38875 0.40499 0.44456 0.62670 Eigenvalues --- 0.69562 RFO step: Lambda=-1.91202746D-04 EMin= 4.88119078D-04 Quartic linear search produced a step of -0.05354. Iteration 1 RMS(Cart)= 0.01351048 RMS(Int)= 0.00011962 Iteration 2 RMS(Cart)= 0.00012158 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89933 0.00196 0.00033 0.00584 0.00620 2.90553 R2 2.83103 0.00148 0.00005 0.00300 0.00306 2.83410 R3 2.10627 -0.00086 -0.00013 -0.00277 -0.00290 2.10338 R4 2.09947 -0.00103 -0.00001 -0.00361 -0.00363 2.09585 R5 2.83466 0.00081 0.00003 0.00264 0.00269 2.83735 R6 2.10644 -0.00101 -0.00012 -0.00275 -0.00287 2.10357 R7 2.09954 -0.00118 -0.00001 -0.00358 -0.00359 2.09595 R8 2.53779 -0.00098 -0.00011 -0.00104 -0.00116 2.53662 R9 2.05817 -0.00097 -0.00001 -0.00191 -0.00192 2.05624 R10 2.54368 -0.00460 -0.00019 -0.00441 -0.00461 2.53907 R11 2.06060 -0.00171 -0.00005 -0.00273 -0.00277 2.05783 R12 2.76348 0.00143 -0.00013 0.00240 0.00225 2.76573 R13 2.05680 -0.00040 0.00001 -0.00176 -0.00174 2.05506 R14 2.05611 -0.00094 -0.00006 -0.00036 -0.00042 2.05569 A1 1.98350 -0.00011 0.00095 -0.00383 -0.00278 1.98072 A2 1.92326 -0.00063 -0.00036 -0.00602 -0.00643 1.91683 A3 1.91362 -0.00002 -0.00030 -0.00092 -0.00125 1.91236 A4 1.88985 0.00000 0.00013 -0.00251 -0.00246 1.88740 A5 1.92852 -0.00012 -0.00063 0.00040 -0.00027 1.92824 A6 1.81774 0.00097 0.00014 0.01436 0.01452 1.83227 A7 1.98491 -0.00022 0.00091 -0.00542 -0.00442 1.98049 A8 1.92432 -0.00073 -0.00036 -0.00680 -0.00719 1.91714 A9 1.91520 -0.00024 -0.00031 -0.00165 -0.00199 1.91321 A10 1.88309 0.00036 0.00021 0.00118 0.00131 1.88441 A11 1.92143 0.00025 -0.00055 0.00444 0.00385 1.92528 A12 1.82816 0.00065 0.00004 0.00949 0.00953 1.83770 A13 2.13109 -0.00065 0.00055 -0.00214 -0.00153 2.12957 A14 2.01546 0.00071 -0.00031 0.00253 0.00218 2.01764 A15 2.13618 -0.00006 -0.00022 -0.00031 -0.00057 2.13562 A16 2.13499 -0.00051 0.00049 -0.00496 -0.00442 2.13057 A17 2.00901 0.00116 -0.00022 0.00641 0.00616 2.01518 A18 2.13891 -0.00065 -0.00027 -0.00148 -0.00177 2.13714 A19 2.10969 -0.00045 0.00016 -0.00387 -0.00370 2.10600 A20 2.13388 0.00005 -0.00009 0.00128 0.00118 2.13506 A21 2.03960 0.00040 -0.00008 0.00259 0.00251 2.04211 A22 2.09551 0.00202 0.00031 0.00517 0.00549 2.10101 A23 2.13638 -0.00078 -0.00017 -0.00034 -0.00052 2.13586 A24 2.05128 -0.00124 -0.00014 -0.00480 -0.00495 2.04632 D1 -0.53528 0.00018 0.00824 -0.03023 -0.02201 -0.55729 D2 1.58229 -0.00004 0.00888 -0.03752 -0.02862 1.55367 D3 -2.69598 0.00019 0.00855 -0.03086 -0.02233 -2.71831 D4 1.58929 -0.00037 0.00881 -0.04065 -0.03183 1.55745 D5 -2.57632 -0.00059 0.00945 -0.04794 -0.03844 -2.61476 D6 -0.57141 -0.00036 0.00912 -0.04128 -0.03215 -0.60356 D7 -2.70303 0.00043 0.00860 -0.02725 -0.01867 -2.72170 D8 -0.58545 0.00021 0.00925 -0.03454 -0.02528 -0.61073 D9 1.41946 0.00044 0.00892 -0.02788 -0.01899 1.40047 D10 0.38578 -0.00027 -0.00616 0.01872 0.01257 0.39835 D11 -2.78743 -0.00025 -0.00543 0.02120 0.01576 -2.77167 D12 -1.75726 0.00061 -0.00644 0.03087 0.02443 -1.73283 D13 1.35271 0.00064 -0.00571 0.03335 0.02762 1.38034 D14 2.54544 -0.00047 -0.00634 0.01498 0.00865 2.55410 D15 -0.62776 -0.00045 -0.00561 0.01745 0.01185 -0.61592 D16 0.38162 -0.00007 -0.00567 0.02084 0.01519 0.39681 D17 -2.78422 -0.00022 -0.00563 0.01952 0.01389 -2.77033 D18 -1.75879 0.00075 -0.00598 0.03228 0.02632 -1.73247 D19 1.35856 0.00059 -0.00594 0.03096 0.02502 1.38358 D20 2.53893 -0.00035 -0.00585 0.01814 0.01230 2.55123 D21 -0.62691 -0.00051 -0.00581 0.01682 0.01100 -0.61591 D22 -0.02518 -0.00014 0.00069 0.00422 0.00489 -0.02029 D23 3.11247 0.00004 -0.00015 0.00373 0.00356 3.11603 D24 -3.13297 -0.00018 -0.00009 0.00153 0.00144 -3.13154 D25 0.00468 0.00000 -0.00092 0.00103 0.00010 0.00478 D26 -0.02147 -0.00011 0.00019 0.00207 0.00226 -0.01921 D27 3.11391 0.00001 0.00050 0.00764 0.00813 3.12204 D28 -3.13702 0.00003 0.00015 0.00339 0.00355 -3.13347 D29 -0.00164 0.00016 0.00046 0.00896 0.00941 0.00777 D30 -0.17710 0.00007 0.00260 -0.01640 -0.01383 -0.19093 D31 2.97041 -0.00005 0.00231 -0.02171 -0.01941 2.95100 D32 2.96823 -0.00011 0.00339 -0.01593 -0.01256 2.95567 D33 -0.16745 -0.00023 0.00310 -0.02124 -0.01815 -0.18559 Item Value Threshold Converged? Maximum Force 0.004597 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.049145 0.001800 NO RMS Displacement 0.013518 0.001200 NO Predicted change in Energy=-9.651298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501509 2.301973 -0.140561 2 6 0 -1.803437 1.532230 0.136037 3 6 0 0.736045 1.492642 0.109761 4 6 0 -1.699057 0.060677 -0.143288 5 6 0 0.724376 0.150493 0.091569 6 6 0 -0.519107 -0.581931 -0.151985 7 1 0 -2.098437 1.659384 1.201839 8 1 0 -0.483211 2.644616 -1.199410 9 1 0 -2.631628 1.977892 -0.451886 10 1 0 -0.485004 3.232746 0.462295 11 1 0 -2.644759 -0.451858 -0.312929 12 1 0 1.645898 2.064943 0.278994 13 1 0 -0.439445 -1.651090 -0.336148 14 1 0 1.623123 -0.441118 0.249312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537539 0.000000 3 C 1.499740 2.539926 0.000000 4 C 2.541168 1.501461 2.836243 0.000000 5 C 2.487076 2.881148 1.342323 2.436443 0.000000 6 C 2.883981 2.490409 2.438805 1.343615 1.463562 7 H 2.182919 1.113161 3.042158 2.127143 3.387879 8 H 1.113059 2.182617 2.127806 3.044735 3.057048 9 H 2.177006 1.109130 3.448497 2.154213 3.859727 10 H 1.109074 2.176342 2.154810 3.450025 3.331715 11 H 3.493825 2.201363 3.922956 1.088955 3.446378 12 H 2.200810 3.493154 1.088117 3.922260 2.132943 13 H 3.958386 3.495277 3.385803 2.134002 2.187035 14 H 3.491506 3.955786 2.132090 3.382722 1.087489 6 7 8 9 10 6 C 0.000000 7 H 3.057878 0.000000 8 H 3.392491 3.057063 0.000000 9 H 3.332473 1.766507 2.370445 0.000000 10 H 3.863970 2.371826 1.762715 2.649222 0.000000 11 H 2.135701 2.655247 3.878954 2.433755 4.340716 12 H 3.446582 3.877649 2.656088 4.340390 2.436823 13 H 1.087825 4.009601 4.381807 4.241293 4.948883 14 H 2.184037 4.378290 4.007143 4.944309 4.241090 11 12 13 14 11 H 0.000000 12 H 5.009430 0.000000 13 H 2.510400 4.305340 0.000000 14 H 4.304770 2.506340 2.461906 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.215207 0.725654 -0.180574 2 6 0 -1.188437 -0.768668 0.180412 3 6 0 0.094789 1.419236 0.047623 4 6 0 0.147663 -1.414948 -0.046622 5 6 0 1.257925 0.750049 0.081284 6 6 0 1.287381 -0.704196 -0.080943 7 1 0 -1.457392 -0.903381 1.252160 8 1 0 -1.491433 0.850417 -1.251571 9 1 0 -1.976343 -1.303350 -0.388347 10 1 0 -2.025018 1.230017 0.384997 11 1 0 0.131131 -2.498256 -0.156139 12 1 0 0.041662 2.500642 0.155973 13 1 0 2.259774 -1.169376 -0.227307 14 1 0 2.212933 1.250516 0.223147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0922432 5.0033509 2.6453550 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8996733096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000868 0.000049 0.013793 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310891034976E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086765 0.002753787 -0.000631203 2 6 -0.002181111 -0.000262535 0.000575450 3 6 0.001200160 0.000023521 0.000556683 4 6 0.000094910 -0.001287625 -0.000764102 5 6 0.001035585 -0.000096829 -0.000674987 6 6 -0.002362274 0.000664424 0.000446522 7 1 0.000692804 -0.000087634 -0.000199158 8 1 -0.000099745 -0.000892768 -0.000037500 9 1 0.000808625 -0.000311527 -0.000090199 10 1 0.000027697 -0.000876131 0.000390147 11 1 0.001048457 0.000210081 0.000184547 12 1 -0.000364164 -0.000370927 -0.000049722 13 1 0.000110966 0.000508377 0.000138448 14 1 -0.000098674 0.000025784 0.000155075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753787 RMS 0.000840872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621789 RMS 0.000390664 Search for a local minimum. Step number 27 out of a maximum of 81 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 26 27 DE= -1.36D-04 DEPred=-9.65D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 6.7685D-01 3.3772D-01 Trust test= 1.40D+00 RLast= 1.13D-01 DXMaxT set to 4.02D-01 ITU= 1 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 -1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00050 0.00245 0.00267 0.01116 0.01582 Eigenvalues --- 0.01969 0.02523 0.03156 0.03198 0.03821 Eigenvalues --- 0.05236 0.05753 0.09262 0.09599 0.12169 Eigenvalues --- 0.14282 0.15637 0.15776 0.15990 0.18323 Eigenvalues --- 0.18876 0.21102 0.21545 0.29699 0.30281 Eigenvalues --- 0.34677 0.35013 0.36967 0.37186 0.37233 Eigenvalues --- 0.37338 0.38739 0.40280 0.42557 0.61341 Eigenvalues --- 0.67577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-2.81087925D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71499 -0.71499 Iteration 1 RMS(Cart)= 0.01066589 RMS(Int)= 0.00009104 Iteration 2 RMS(Cart)= 0.00009847 RMS(Int)= 0.00004763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90553 0.00100 0.00443 0.00126 0.00571 2.91124 R2 2.83410 0.00086 0.00219 0.00401 0.00623 2.84033 R3 2.10338 -0.00024 -0.00207 0.00038 -0.00169 2.10169 R4 2.09585 -0.00052 -0.00259 -0.00067 -0.00327 2.09258 R5 2.83735 0.00003 0.00192 -0.00117 0.00075 2.83810 R6 2.10357 -0.00038 -0.00205 -0.00007 -0.00213 2.10144 R7 2.09595 -0.00068 -0.00256 -0.00113 -0.00370 2.09225 R8 2.53662 -0.00001 -0.00083 0.00081 -0.00002 2.53660 R9 2.05624 -0.00051 -0.00138 -0.00061 -0.00199 2.05426 R10 2.53907 -0.00162 -0.00330 -0.00100 -0.00433 2.53474 R11 2.05783 -0.00104 -0.00198 -0.00173 -0.00372 2.05411 R12 2.76573 0.00076 0.00161 0.00100 0.00258 2.76831 R13 2.05506 -0.00007 -0.00125 -0.00037 -0.00162 2.05344 R14 2.05569 -0.00051 -0.00030 0.00030 -0.00001 2.05568 A1 1.98072 -0.00005 -0.00199 -0.00079 -0.00290 1.97781 A2 1.91683 -0.00026 -0.00460 0.00062 -0.00398 1.91285 A3 1.91236 -0.00005 -0.00090 -0.00162 -0.00252 1.90985 A4 1.88740 -0.00002 -0.00176 -0.00243 -0.00421 1.88319 A5 1.92824 -0.00009 -0.00019 -0.00469 -0.00488 1.92337 A6 1.83227 0.00051 0.01038 0.00975 0.02015 1.85241 A7 1.98049 0.00004 -0.00316 0.00061 -0.00265 1.97784 A8 1.91714 -0.00030 -0.00514 0.00066 -0.00450 1.91264 A9 1.91321 -0.00017 -0.00142 -0.00214 -0.00352 1.90969 A10 1.88441 0.00009 0.00094 -0.00145 -0.00053 1.88388 A11 1.92528 -0.00001 0.00275 -0.00401 -0.00127 1.92401 A12 1.83770 0.00037 0.00681 0.00685 0.01365 1.85135 A13 2.12957 -0.00043 -0.00109 0.00019 -0.00100 2.12856 A14 2.01764 0.00034 0.00156 0.00006 0.00166 2.01930 A15 2.13562 0.00009 -0.00040 -0.00052 -0.00088 2.13473 A16 2.13057 -0.00020 -0.00316 0.00084 -0.00249 2.12808 A17 2.01518 0.00042 0.00441 -0.00021 0.00422 2.01940 A18 2.13714 -0.00022 -0.00127 -0.00096 -0.00219 2.13495 A19 2.10600 -0.00015 -0.00264 0.00105 -0.00174 2.10426 A20 2.13506 0.00009 0.00084 0.00006 0.00097 2.13603 A21 2.04211 0.00006 0.00179 -0.00108 0.00078 2.04289 A22 2.10101 0.00082 0.00393 0.00217 0.00594 2.10694 A23 2.13586 -0.00025 -0.00037 0.00097 0.00067 2.13653 A24 2.04632 -0.00056 -0.00354 -0.00314 -0.00661 2.03971 D1 -0.55729 0.00000 -0.01574 0.00238 -0.01337 -0.57066 D2 1.55367 -0.00006 -0.02046 0.00141 -0.01906 1.53462 D3 -2.71831 0.00011 -0.01596 0.00882 -0.00717 -2.72547 D4 1.55745 -0.00024 -0.02276 -0.00084 -0.02359 1.53387 D5 -2.61476 -0.00031 -0.02749 -0.00180 -0.02928 -2.64404 D6 -0.60356 -0.00013 -0.02299 0.00560 -0.01739 -0.62095 D7 -2.72170 0.00020 -0.01335 0.01031 -0.00303 -2.72473 D8 -0.61073 0.00013 -0.01808 0.00935 -0.00872 -0.61946 D9 1.40047 0.00031 -0.01358 0.01675 0.00316 1.40364 D10 0.39835 -0.00007 0.00899 0.00810 0.01710 0.41545 D11 -2.77167 -0.00009 0.01127 -0.00196 0.00933 -2.76234 D12 -1.73283 0.00030 0.01747 0.00958 0.02704 -1.70579 D13 1.38034 0.00028 0.01975 -0.00049 0.01927 1.39960 D14 2.55410 -0.00025 0.00619 0.00179 0.00798 2.56208 D15 -0.61592 -0.00027 0.00847 -0.00827 0.00021 -0.61571 D16 0.39681 0.00005 0.01086 0.01165 0.02247 0.41928 D17 -2.77033 -0.00007 0.00993 -0.00279 0.00709 -2.76324 D18 -1.73247 0.00033 0.01882 0.01145 0.03027 -1.70220 D19 1.38358 0.00022 0.01789 -0.00299 0.01489 1.39847 D20 2.55123 -0.00015 0.00879 0.00621 0.01498 2.56621 D21 -0.61591 -0.00027 0.00787 -0.00822 -0.00040 -0.61631 D22 -0.02029 -0.00019 0.00350 -0.03060 -0.02707 -0.04736 D23 3.11603 0.00005 0.00254 -0.02275 -0.02019 3.09584 D24 -3.13154 -0.00017 0.00103 -0.01987 -0.01882 3.13283 D25 0.00478 0.00007 0.00007 -0.01202 -0.01195 -0.00716 D26 -0.01921 -0.00015 0.00162 -0.03348 -0.03189 -0.05110 D27 3.12204 -0.00009 0.00581 -0.03690 -0.03107 3.09096 D28 -3.13347 -0.00003 0.00254 -0.01805 -0.01558 3.13414 D29 0.00777 0.00002 0.00673 -0.02146 -0.01476 -0.00699 D30 -0.19093 0.00017 -0.00989 0.04380 0.03393 -0.15700 D31 2.95100 0.00011 -0.01388 0.04705 0.03316 2.98415 D32 2.95567 -0.00006 -0.00898 0.03636 0.02740 2.98307 D33 -0.18559 -0.00012 -0.01297 0.03961 0.02663 -0.15896 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.049366 0.001800 NO RMS Displacement 0.010666 0.001200 NO Predicted change in Energy=-5.925395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502985 2.305485 -0.142430 2 6 0 -1.806456 1.533417 0.137215 3 6 0 0.735930 1.494411 0.115182 4 6 0 -1.700873 0.063646 -0.152958 5 6 0 0.725716 0.152485 0.084606 6 6 0 -0.522938 -0.577900 -0.146506 7 1 0 -2.087922 1.652073 1.206477 8 1 0 -0.483227 2.631415 -1.205582 9 1 0 -2.632355 1.981113 -0.448694 10 1 0 -0.486409 3.231971 0.463839 11 1 0 -2.642066 -0.451048 -0.328426 12 1 0 1.644294 2.064682 0.292321 13 1 0 -0.442132 -1.650321 -0.310025 14 1 0 1.625274 -0.439829 0.228581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540560 0.000000 3 C 1.503036 2.542781 0.000000 4 C 2.541828 1.501857 2.838485 0.000000 5 C 2.489309 2.884725 1.342313 2.439808 0.000000 6 C 2.883457 2.487082 2.438792 1.341326 1.464928 7 H 2.181404 1.112036 3.031489 2.126258 3.379929 8 H 1.112166 2.181660 2.126861 3.030531 3.044868 9 H 2.175598 1.107172 3.449664 2.152161 3.860690 10 H 1.107345 2.175843 2.152856 3.448717 3.331110 11 H 3.494100 2.202991 3.923322 1.086987 3.446273 12 H 2.204042 3.494850 1.087065 3.923335 2.131531 13 H 3.959822 3.492506 3.384963 2.132319 2.183968 14 H 3.493406 3.959649 2.131919 3.385604 1.086632 6 7 8 9 10 6 C 0.000000 7 H 3.041795 0.000000 8 H 3.379782 3.058135 0.000000 9 H 3.330091 1.773208 2.369498 0.000000 10 H 3.858624 2.369058 1.774160 2.646214 0.000000 11 H 2.130701 2.661977 3.864139 2.435153 4.340411 12 H 3.445679 3.864630 2.662939 4.341176 2.435544 13 H 1.087821 3.989262 4.374583 4.243068 4.943441 14 H 2.185079 4.372661 3.991885 4.944398 4.242248 11 12 13 14 11 H 0.000000 12 H 5.008702 0.000000 13 H 2.505654 4.303167 0.000000 14 H 4.303553 2.505394 2.455515 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.196334 0.759269 -0.182867 2 6 0 -1.209874 -0.737033 0.183497 3 6 0 0.134517 1.417258 0.051660 4 6 0 0.106991 -1.419146 -0.053491 5 6 0 1.279331 0.716751 0.073910 6 6 0 1.263878 -0.740646 -0.073630 7 1 0 -1.468243 -0.855259 1.258621 8 1 0 -1.453872 0.882495 -1.257764 9 1 0 -2.012895 -1.247353 -0.382685 10 1 0 -1.988167 1.284784 0.385506 11 1 0 0.064646 -2.499323 -0.167360 12 1 0 0.112302 2.498015 0.166469 13 1 0 2.226151 -1.232349 -0.198590 14 1 0 2.249027 1.190273 0.201330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0853857 5.0063913 2.6449790 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9064530878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000326 -0.000086 0.013915 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310902668506E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677194 -0.000552351 0.000850779 2 6 0.000165794 0.000010166 -0.000903425 3 6 -0.000141398 0.000312952 -0.000670816 4 6 -0.001002584 0.000152845 0.000964879 5 6 -0.000676026 0.000262469 0.000483613 6 6 0.001505827 -0.000894257 -0.000560593 7 1 -0.000075531 0.000023432 -0.000100512 8 1 -0.000009577 0.000083833 0.000230929 9 1 -0.000095943 0.000235960 0.000160850 10 1 -0.000147371 0.000093909 -0.000265898 11 1 -0.000095102 0.000082850 0.000131355 12 1 -0.000123710 0.000085666 -0.000267628 13 1 -0.000073219 0.000290975 -0.000520428 14 1 0.000091648 -0.000188448 0.000466894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505827 RMS 0.000488413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127671 RMS 0.000219682 Search for a local minimum. Step number 28 out of a maximum of 81 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 26 27 28 DE= 1.16D-06 DEPred=-5.93D-05 R=-1.96D-02 Trust test=-1.96D-02 RLast= 1.21D-01 DXMaxT set to 2.01D-01 ITU= -1 1 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 0 ITU= -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00051 0.00250 0.00432 0.01117 0.01607 Eigenvalues --- 0.02223 0.02519 0.02964 0.03223 0.03835 Eigenvalues --- 0.05017 0.05341 0.09200 0.09539 0.12115 Eigenvalues --- 0.14221 0.15433 0.15771 0.15986 0.17749 Eigenvalues --- 0.19088 0.21091 0.21681 0.28890 0.30003 Eigenvalues --- 0.34585 0.35053 0.36980 0.37205 0.37233 Eigenvalues --- 0.37339 0.38697 0.40227 0.42642 0.61368 Eigenvalues --- 0.67771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.48497530D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30438 1.26622 -0.57060 Iteration 1 RMS(Cart)= 0.01005835 RMS(Int)= 0.00007847 Iteration 2 RMS(Cart)= 0.00009318 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91124 -0.00006 -0.00044 0.00149 0.00102 2.91226 R2 2.84033 -0.00063 -0.00259 0.00071 -0.00188 2.83845 R3 2.10169 -0.00020 -0.00048 0.00019 -0.00029 2.10140 R4 2.09258 -0.00007 0.00020 -0.00038 -0.00018 2.09240 R5 2.83810 0.00010 0.00101 -0.00147 -0.00047 2.83763 R6 2.10144 -0.00008 -0.00016 0.00005 -0.00011 2.10133 R7 2.09225 0.00008 0.00053 -0.00051 0.00002 2.09227 R8 2.53660 0.00009 -0.00065 0.00053 -0.00011 2.53650 R9 2.05426 -0.00010 0.00029 -0.00036 -0.00007 2.05418 R10 2.53474 0.00113 0.00038 0.00116 0.00155 2.53629 R11 2.05411 0.00002 0.00100 -0.00108 -0.00008 2.05403 R12 2.76831 -0.00016 -0.00051 0.00002 -0.00046 2.76785 R13 2.05344 0.00024 0.00013 0.00016 0.00029 2.05373 R14 2.05568 -0.00021 -0.00024 -0.00031 -0.00055 2.05514 A1 1.97781 0.00018 0.00043 0.00111 0.00147 1.97928 A2 1.91285 -0.00009 -0.00090 0.00008 -0.00083 1.91202 A3 1.90985 -0.00005 0.00104 -0.00168 -0.00061 1.90923 A4 1.88319 -0.00003 0.00153 -0.00070 0.00080 1.88399 A5 1.92337 0.00006 0.00324 -0.00210 0.00116 1.92453 A6 1.85241 -0.00010 -0.00573 0.00350 -0.00223 1.85019 A7 1.97784 0.00006 -0.00068 0.00209 0.00133 1.97917 A8 1.91264 -0.00008 -0.00097 0.00035 -0.00061 1.91202 A9 1.90969 0.00001 0.00131 -0.00173 -0.00039 1.90930 A10 1.88388 -0.00002 0.00112 -0.00072 0.00037 1.88425 A11 1.92401 0.00011 0.00308 -0.00230 0.00079 1.92480 A12 1.85135 -0.00009 -0.00406 0.00239 -0.00169 1.84966 A13 2.12856 0.00008 -0.00017 0.00016 -0.00002 2.12854 A14 2.01930 -0.00020 0.00009 -0.00058 -0.00048 2.01882 A15 2.13473 0.00012 0.00029 0.00034 0.00064 2.13537 A16 2.12808 -0.00014 -0.00079 0.00090 0.00008 2.12816 A17 2.01940 -0.00006 0.00058 -0.00086 -0.00027 2.01913 A18 2.13495 0.00021 0.00051 0.00003 0.00056 2.13551 A19 2.10426 0.00019 -0.00090 0.00078 -0.00009 2.10417 A20 2.13603 -0.00004 0.00000 0.00031 0.00030 2.13633 A21 2.04289 -0.00016 0.00089 -0.00111 -0.00023 2.04266 A22 2.10694 -0.00032 -0.00100 -0.00004 -0.00103 2.10592 A23 2.13653 0.00005 -0.00076 0.00060 -0.00018 2.13635 A24 2.03971 0.00027 0.00177 -0.00056 0.00120 2.04092 D1 -0.57066 0.00008 -0.00326 0.00965 0.00639 -0.56427 D2 1.53462 0.00005 -0.00307 0.01038 0.00731 1.54193 D3 -2.72547 -0.00010 -0.00775 0.01246 0.00471 -2.72076 D4 1.53387 0.00011 -0.00176 0.00955 0.00780 1.54166 D5 -2.64404 0.00007 -0.00157 0.01028 0.00872 -2.63532 D6 -0.62095 -0.00008 -0.00625 0.01236 0.00612 -0.61483 D7 -2.72473 -0.00008 -0.00855 0.01285 0.00430 -2.72043 D8 -0.61946 -0.00012 -0.00836 0.01358 0.00523 -0.61423 D9 1.40364 -0.00027 -0.01304 0.01566 0.00263 1.40627 D10 0.41545 -0.00014 -0.00472 -0.00585 -0.01058 0.40487 D11 -2.76234 -0.00006 0.00251 -0.00831 -0.00581 -2.76815 D12 -1.70579 -0.00013 -0.00487 -0.00617 -0.01104 -1.71683 D13 1.39960 -0.00005 0.00236 -0.00862 -0.00627 1.39334 D14 2.56208 -0.00003 -0.00062 -0.00883 -0.00945 2.55263 D15 -0.61571 0.00005 0.00661 -0.01128 -0.00468 -0.62039 D16 0.41928 -0.00027 -0.00696 -0.00883 -0.01579 0.40349 D17 -2.76324 -0.00007 0.00300 -0.00707 -0.00407 -2.76731 D18 -1.70220 -0.00019 -0.00604 -0.01011 -0.01613 -1.71833 D19 1.39847 0.00001 0.00392 -0.00835 -0.00441 1.39405 D20 2.56621 -0.00014 -0.00341 -0.01132 -0.01474 2.55147 D21 -0.61631 0.00006 0.00655 -0.00956 -0.00303 -0.61933 D22 -0.04736 0.00030 0.02162 -0.00034 0.02126 -0.02610 D23 3.09584 0.00020 0.01608 0.01149 0.02755 3.12339 D24 3.13283 0.00023 0.01391 0.00229 0.01619 -3.13417 D25 -0.00716 0.00012 0.00837 0.01413 0.02248 0.01532 D26 -0.05110 0.00032 0.02347 0.00305 0.02652 -0.02458 D27 3.09096 0.00031 0.02625 0.00249 0.02874 3.11971 D28 3.13414 0.00011 0.01286 0.00119 0.01404 -3.13501 D29 -0.00699 0.00010 0.01564 0.00063 0.01627 0.00928 D30 -0.15700 -0.00034 -0.03149 0.00195 -0.02956 -0.18656 D31 2.98415 -0.00033 -0.03414 0.00248 -0.03167 2.95248 D32 2.98307 -0.00024 -0.02623 -0.00927 -0.03552 2.94755 D33 -0.15896 -0.00024 -0.02888 -0.00874 -0.03763 -0.19659 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.052794 0.001800 NO RMS Displacement 0.010059 0.001200 NO Predicted change in Energy=-5.712893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502070 2.304427 -0.142721 2 6 0 -1.806144 1.532673 0.137953 3 6 0 0.737053 1.494169 0.110622 4 6 0 -1.701535 0.061872 -0.146000 5 6 0 0.724974 0.152132 0.089541 6 6 0 -0.521576 -0.577664 -0.152963 7 1 0 -2.089188 1.656369 1.206166 8 1 0 -0.485364 2.632963 -1.204963 9 1 0 -2.631420 1.979280 -0.449684 10 1 0 -0.485291 3.230710 0.463681 11 1 0 -2.643369 -0.453200 -0.316600 12 1 0 1.646275 2.065024 0.281105 13 1 0 -0.438890 -1.646151 -0.337962 14 1 0 1.620394 -0.441005 0.255426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541101 0.000000 3 C 1.502041 2.543636 0.000000 4 C 2.543183 1.501608 2.839726 0.000000 5 C 2.488364 2.883538 1.342256 2.439585 0.000000 6 C 2.882175 2.487623 2.438465 1.342147 1.464683 7 H 2.181380 1.111977 3.035484 2.126276 3.380693 8 H 1.112013 2.181404 2.126481 3.034960 3.048800 9 H 2.175793 1.107183 3.449041 2.152524 3.859353 10 H 1.107252 2.175795 2.152755 3.448550 3.329019 11 H 3.495698 2.202557 3.924541 1.086947 3.446319 12 H 2.202800 3.496154 1.087026 3.924649 2.131818 13 H 3.955903 3.492964 3.383145 2.132713 2.184298 14 H 3.492960 3.956055 2.132172 3.383673 1.086787 6 7 8 9 10 6 C 0.000000 7 H 3.048859 0.000000 8 H 3.378778 3.056065 0.000000 9 H 3.328280 1.772040 2.367130 0.000000 10 H 3.858144 2.366922 1.772477 2.646919 0.000000 11 H 2.131730 2.660116 3.869183 2.436148 4.340200 12 H 3.445547 3.869938 2.659857 4.340516 2.436336 13 H 1.087532 4.001806 4.366310 4.238327 4.942525 14 H 2.184832 4.366220 4.002029 4.942962 4.237779 11 12 13 14 11 H 0.000000 12 H 5.009966 0.000000 13 H 2.506655 4.301624 0.000000 14 H 4.301981 2.506294 2.458685 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195740 0.759111 -0.183113 2 6 0 -1.209340 -0.737777 0.183127 3 6 0 0.134205 1.417850 0.048056 4 6 0 0.108210 -1.420143 -0.047669 5 6 0 1.278343 0.716709 0.079699 6 6 0 1.264279 -0.739123 -0.080463 7 1 0 -1.473128 -0.855769 1.256900 8 1 0 -1.456797 0.881837 -1.257060 9 1 0 -2.010681 -1.248130 -0.385421 10 1 0 -1.987709 1.283918 0.385541 11 1 0 0.066310 -2.500717 -0.157488 12 1 0 0.111499 2.499165 0.156991 13 1 0 2.224643 -1.227900 -0.227168 14 1 0 2.246120 1.187834 0.229885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0824327 5.0079336 2.6453204 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9051809350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000079 -0.000232 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310489108823E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044062 -0.000335279 0.000009458 2 6 0.000275933 0.000062050 0.000034793 3 6 0.000036718 0.000109082 -0.000045918 4 6 0.000009385 -0.000072882 -0.000200594 5 6 -0.000372642 0.000234051 0.000300882 6 6 0.000208383 -0.000368179 -0.000030221 7 1 -0.000046424 0.000065654 -0.000005518 8 1 -0.000039360 0.000083253 0.000051034 9 1 -0.000065140 0.000085062 0.000042315 10 1 -0.000033539 0.000064787 -0.000088745 11 1 -0.000020063 0.000048682 0.000030328 12 1 -0.000091303 0.000032155 0.000046099 13 1 -0.000066716 0.000124123 0.000066090 14 1 0.000160706 -0.000132561 -0.000210004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372642 RMS 0.000145705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200431 RMS 0.000066679 Search for a local minimum. Step number 29 out of a maximum of 81 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 26 27 28 29 DE= -4.14D-05 DEPred=-5.71D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.3842D-01 3.0128D-01 Trust test= 7.24D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 -1 1 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 1 ITU= 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00050 0.00247 0.00935 0.01171 0.01610 Eigenvalues --- 0.02197 0.02520 0.03206 0.03318 0.03949 Eigenvalues --- 0.05250 0.05482 0.09223 0.09552 0.12131 Eigenvalues --- 0.14266 0.15587 0.15782 0.15979 0.18210 Eigenvalues --- 0.19360 0.21106 0.21713 0.29419 0.30033 Eigenvalues --- 0.34574 0.35042 0.36981 0.37201 0.37233 Eigenvalues --- 0.37328 0.38804 0.40249 0.42858 0.61421 Eigenvalues --- 0.68135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.07843076D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53264 0.16563 0.49356 -0.19183 Iteration 1 RMS(Cart)= 0.00398783 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91226 -0.00020 -0.00101 0.00034 -0.00068 2.91158 R2 2.83845 -0.00017 -0.00041 -0.00017 -0.00058 2.83786 R3 2.10140 -0.00002 0.00009 -0.00003 0.00005 2.10145 R4 2.09240 0.00001 0.00037 -0.00028 0.00009 2.09249 R5 2.83763 0.00013 0.00051 -0.00022 0.00029 2.83791 R6 2.10133 0.00001 0.00014 -0.00009 0.00006 2.10139 R7 2.09227 0.00006 0.00042 -0.00032 0.00010 2.09237 R8 2.53650 0.00005 -0.00017 0.00036 0.00020 2.53669 R9 2.05418 -0.00005 0.00027 -0.00042 -0.00015 2.05403 R10 2.53629 0.00007 -0.00031 0.00059 0.00029 2.53658 R11 2.05403 -0.00001 0.00063 -0.00065 -0.00002 2.05401 R12 2.76785 -0.00002 -0.00013 0.00028 0.00016 2.76801 R13 2.05373 0.00017 0.00002 0.00052 0.00054 2.05427 R14 2.05514 -0.00014 0.00018 -0.00056 -0.00038 2.05475 A1 1.97928 0.00002 -0.00034 -0.00069 -0.00106 1.97823 A2 1.91202 -0.00001 0.00036 -0.00028 0.00007 1.91209 A3 1.90923 -0.00001 0.00081 -0.00035 0.00047 1.90970 A4 1.88399 0.00004 0.00043 0.00047 0.00089 1.88487 A5 1.92453 0.00001 0.00088 0.00082 0.00171 1.92623 A6 1.85019 -0.00006 -0.00225 0.00008 -0.00217 1.84801 A7 1.97917 0.00003 -0.00067 -0.00045 -0.00114 1.97802 A8 1.91202 -0.00001 0.00027 -0.00025 0.00002 1.91205 A9 1.90930 -0.00003 0.00086 -0.00051 0.00036 1.90966 A10 1.88425 0.00003 0.00024 0.00044 0.00068 1.88493 A11 1.92480 0.00002 0.00075 0.00074 0.00150 1.92630 A12 1.84966 -0.00004 -0.00150 0.00006 -0.00145 1.84821 A13 2.12854 -0.00002 0.00002 -0.00088 -0.00087 2.12768 A14 2.01882 -0.00006 0.00014 0.00006 0.00020 2.01903 A15 2.13537 0.00008 -0.00014 0.00081 0.00067 2.13604 A16 2.12816 0.00000 -0.00014 -0.00058 -0.00071 2.12745 A17 2.01913 -0.00006 0.00003 0.00012 0.00016 2.01929 A18 2.13551 0.00006 0.00006 0.00041 0.00048 2.13599 A19 2.10417 0.00011 -0.00014 0.00050 0.00037 2.10454 A20 2.13633 -0.00001 -0.00021 0.00019 -0.00002 2.13632 A21 2.04266 -0.00010 0.00036 -0.00068 -0.00033 2.04233 A22 2.10592 -0.00016 -0.00026 -0.00052 -0.00077 2.10515 A23 2.13635 0.00003 -0.00022 -0.00011 -0.00034 2.13601 A24 2.04092 0.00013 0.00048 0.00063 0.00110 2.04202 D1 -0.56427 -0.00004 -0.00318 -0.00525 -0.00843 -0.57270 D2 1.54193 0.00002 -0.00316 -0.00515 -0.00831 1.53362 D3 -2.72076 -0.00006 -0.00432 -0.00551 -0.00983 -2.73059 D4 1.54166 0.00002 -0.00263 -0.00531 -0.00795 1.53372 D5 -2.63532 0.00008 -0.00262 -0.00522 -0.00783 -2.64315 D6 -0.61483 0.00000 -0.00378 -0.00557 -0.00935 -0.62418 D7 -2.72043 -0.00006 -0.00468 -0.00557 -0.01025 -2.73068 D8 -0.61423 0.00000 -0.00466 -0.00548 -0.01014 -0.62437 D9 1.40627 -0.00008 -0.00583 -0.00583 -0.01166 1.39461 D10 0.40487 0.00001 0.00220 0.00351 0.00570 0.41057 D11 -2.76815 0.00002 0.00292 0.00301 0.00593 -2.76222 D12 -1.71683 -0.00002 0.00169 0.00398 0.00566 -1.71117 D13 1.39334 -0.00001 0.00241 0.00348 0.00590 1.39923 D14 2.55263 0.00002 0.00367 0.00318 0.00685 2.55947 D15 -0.62039 0.00002 0.00440 0.00269 0.00708 -0.61331 D16 0.40349 0.00003 0.00351 0.00392 0.00743 0.41092 D17 -2.76731 0.00001 0.00243 0.00244 0.00487 -2.76244 D18 -1.71833 0.00000 0.00345 0.00420 0.00766 -1.71067 D19 1.39405 -0.00002 0.00237 0.00273 0.00510 1.39916 D20 2.55147 0.00003 0.00473 0.00349 0.00821 2.55968 D21 -0.61933 0.00000 0.00364 0.00201 0.00565 -0.61369 D22 -0.02610 0.00002 -0.00083 -0.00028 -0.00112 -0.02721 D23 3.12339 -0.00010 -0.00610 -0.00073 -0.00683 3.11655 D24 -3.13417 0.00002 -0.00161 0.00027 -0.00135 -3.13552 D25 0.01532 -0.00010 -0.00688 -0.00018 -0.00707 0.00825 D26 -0.02458 -0.00002 -0.00234 -0.00069 -0.00303 -0.02761 D27 3.11971 -0.00001 -0.00250 -0.00019 -0.00269 3.11702 D28 -3.13501 0.00001 -0.00118 0.00089 -0.00029 -3.13530 D29 0.00928 0.00002 -0.00134 0.00139 0.00005 0.00933 D30 -0.18656 0.00000 0.00093 -0.00136 -0.00044 -0.18700 D31 2.95248 -0.00001 0.00107 -0.00183 -0.00076 2.95172 D32 2.94755 0.00012 0.00592 -0.00093 0.00498 2.95254 D33 -0.19659 0.00011 0.00607 -0.00141 0.00466 -0.19193 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015082 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy=-3.304619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502098 2.303643 -0.144613 2 6 0 -1.805288 1.532443 0.139687 3 6 0 0.736483 1.494499 0.113075 4 6 0 -1.701379 0.062278 -0.148577 5 6 0 0.724324 0.152361 0.091918 6 6 0 -0.521537 -0.577817 -0.153474 7 1 0 -2.083856 1.654002 1.209351 8 1 0 -0.485758 2.627515 -1.208321 9 1 0 -2.633249 1.981695 -0.442228 10 1 0 -0.486444 3.233960 0.455700 11 1 0 -2.643309 -0.451833 -0.321450 12 1 0 1.644696 2.065820 0.286836 13 1 0 -0.439279 -1.646030 -0.339056 14 1 0 1.620542 -0.440936 0.254752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540739 0.000000 3 C 1.501733 2.542193 0.000000 4 C 2.542048 1.501759 2.839524 0.000000 5 C 2.487583 2.881986 1.342360 2.439259 0.000000 6 C 2.881539 2.487400 2.438885 1.342301 1.464768 7 H 2.181103 1.112007 3.030111 2.126933 3.374826 8 H 1.112042 2.181161 2.126897 3.030055 3.046524 9 H 2.175783 1.107236 3.449756 2.153782 3.860708 10 H 1.107298 2.175861 2.153756 3.449751 3.330848 11 H 3.494096 2.202789 3.924286 1.086935 3.446284 12 H 2.202597 3.494071 1.086946 3.924282 2.132230 13 H 3.954955 3.492545 3.383750 2.132485 2.184930 14 H 3.492536 3.955221 2.132496 3.383941 1.087071 6 7 8 9 10 6 C 0.000000 7 H 3.046170 0.000000 8 H 3.374632 3.057251 0.000000 9 H 3.330737 1.771138 2.369747 0.000000 10 H 3.860307 2.369807 1.771085 2.642577 0.000000 11 H 2.132136 2.662871 3.863153 2.436544 4.340633 12 H 3.446050 3.862995 2.662674 4.340441 2.436150 13 H 1.087329 3.999051 4.361303 4.240818 4.944508 14 H 2.184923 4.361489 3.999059 4.944660 4.240829 11 12 13 14 11 H 0.000000 12 H 5.009549 0.000000 13 H 2.506824 4.302618 0.000000 14 H 4.302621 2.507078 2.459211 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.200346 0.750105 -0.185605 2 6 0 -1.203541 -0.745234 0.185647 3 6 0 0.123763 1.418633 0.048930 4 6 0 0.117806 -1.419192 -0.049095 5 6 0 1.272795 0.725356 0.080914 6 6 0 1.269511 -0.730462 -0.080732 7 1 0 -1.462156 -0.861167 1.260932 8 1 0 -1.458650 0.867206 -1.260873 9 1 0 -2.005159 -1.262324 -0.376491 10 1 0 -1.999783 1.270685 0.376540 11 1 0 0.082531 -2.499862 -0.160160 12 1 0 0.092626 2.499428 0.160121 13 1 0 2.232763 -1.212967 -0.227764 14 1 0 2.237892 1.203760 0.227341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834647 5.0089714 2.6468547 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9134299640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000224 -0.000010 -0.003476 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310463721207E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103041 0.000016213 0.000005862 2 6 0.000077435 0.000073568 -0.000020619 3 6 0.000099999 -0.000047874 0.000021113 4 6 -0.000017228 -0.000057941 0.000049198 5 6 -0.000114079 0.000114393 -0.000051461 6 6 0.000033766 -0.000088583 -0.000033662 7 1 -0.000011897 -0.000024916 0.000022203 8 1 0.000021481 -0.000013774 -0.000013214 9 1 -0.000010654 -0.000017696 -0.000023298 10 1 0.000013708 -0.000026037 0.000017193 11 1 0.000019300 0.000050032 -0.000007538 12 1 -0.000038235 -0.000007542 -0.000010614 13 1 0.000019096 0.000070131 0.000029691 14 1 0.000010350 -0.000039975 0.000015146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114393 RMS 0.000048133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072521 RMS 0.000022687 Search for a local minimum. Step number 30 out of a maximum of 81 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 26 27 28 29 30 DE= -2.54D-06 DEPred=-3.30D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 5.0670D-01 1.1511D-01 Trust test= 7.68D-01 RLast= 3.84D-02 DXMaxT set to 3.01D-01 ITU= 1 1 -1 1 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 1 ITU= 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00064 0.00247 0.00893 0.01270 0.01625 Eigenvalues --- 0.02421 0.02533 0.03211 0.03432 0.04016 Eigenvalues --- 0.05247 0.05675 0.09215 0.09546 0.12131 Eigenvalues --- 0.14272 0.15578 0.15654 0.15938 0.18174 Eigenvalues --- 0.19464 0.21063 0.21347 0.29365 0.29799 Eigenvalues --- 0.34514 0.34844 0.36966 0.37231 0.37234 Eigenvalues --- 0.37303 0.38816 0.40250 0.42710 0.61557 Eigenvalues --- 0.68188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.78868532D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75718 0.17566 0.03367 0.03080 0.00269 Iteration 1 RMS(Cart)= 0.00171587 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91158 -0.00005 -0.00011 -0.00017 -0.00028 2.91129 R2 2.83786 0.00001 0.00005 0.00003 0.00008 2.83794 R3 2.10145 0.00001 0.00007 -0.00006 0.00002 2.10147 R4 2.09249 -0.00001 0.00011 -0.00008 0.00003 2.09252 R5 2.83791 0.00001 -0.00007 0.00018 0.00011 2.83803 R6 2.10139 0.00002 0.00007 0.00001 0.00008 2.10147 R7 2.09237 0.00001 0.00011 0.00002 0.00013 2.09250 R8 2.53669 -0.00006 -0.00004 -0.00016 -0.00020 2.53649 R9 2.05403 -0.00004 0.00011 -0.00017 -0.00006 2.05397 R10 2.53658 -0.00001 -0.00002 -0.00008 -0.00010 2.53648 R11 2.05401 -0.00004 0.00014 -0.00021 -0.00007 2.05394 R12 2.76801 -0.00005 -0.00010 -0.00002 -0.00012 2.76790 R13 2.05427 0.00003 -0.00009 0.00016 0.00007 2.05434 R14 2.05475 -0.00007 0.00013 -0.00039 -0.00026 2.05450 A1 1.97823 0.00000 0.00026 0.00021 0.00048 1.97870 A2 1.91209 0.00001 0.00019 -0.00001 0.00017 1.91227 A3 1.90970 0.00000 0.00001 -0.00002 0.00000 1.90970 A4 1.88487 -0.00002 -0.00012 -0.00021 -0.00033 1.88455 A5 1.92623 -0.00001 -0.00033 -0.00020 -0.00052 1.92571 A6 1.84801 0.00001 -0.00004 0.00022 0.00018 1.84820 A7 1.97802 0.00001 0.00029 0.00033 0.00062 1.97865 A8 1.91205 0.00001 0.00021 0.00000 0.00020 1.91225 A9 1.90966 0.00001 0.00006 -0.00002 0.00004 1.90970 A10 1.88493 -0.00002 -0.00017 -0.00019 -0.00036 1.88457 A11 1.92630 -0.00002 -0.00038 -0.00016 -0.00055 1.92575 A12 1.84821 0.00001 -0.00002 0.00002 0.00000 1.84821 A13 2.12768 -0.00003 0.00025 -0.00009 0.00017 2.12784 A14 2.01903 0.00000 -0.00008 -0.00014 -0.00022 2.01880 A15 2.13604 0.00003 -0.00017 0.00023 0.00006 2.13610 A16 2.12745 -0.00001 0.00026 0.00000 0.00027 2.12772 A17 2.01929 -0.00003 -0.00018 -0.00022 -0.00040 2.01889 A18 2.13599 0.00004 -0.00008 0.00023 0.00015 2.13614 A19 2.10454 0.00006 -0.00002 0.00031 0.00030 2.10484 A20 2.13632 0.00000 -0.00005 0.00007 0.00001 2.13633 A21 2.04233 -0.00006 0.00006 -0.00038 -0.00032 2.04201 A22 2.10515 -0.00003 0.00004 -0.00008 -0.00003 2.10512 A23 2.13601 0.00004 0.00007 0.00017 0.00024 2.13625 A24 2.04202 -0.00001 -0.00011 -0.00009 -0.00020 2.04182 D1 -0.57270 0.00001 0.00212 0.00133 0.00345 -0.56924 D2 1.53362 -0.00001 0.00224 0.00131 0.00355 1.53717 D3 -2.73059 0.00001 0.00237 0.00132 0.00369 -2.72690 D4 1.53372 -0.00001 0.00228 0.00120 0.00348 1.53720 D5 -2.64315 -0.00002 0.00240 0.00118 0.00358 -2.63957 D6 -0.62418 0.00000 0.00253 0.00119 0.00372 -0.62046 D7 -2.73068 0.00002 0.00235 0.00145 0.00380 -2.72688 D8 -0.62437 0.00000 0.00247 0.00143 0.00390 -0.62047 D9 1.39461 0.00002 0.00260 0.00144 0.00404 1.39865 D10 0.41057 0.00000 -0.00128 -0.00092 -0.00220 0.40836 D11 -2.76222 0.00000 -0.00140 -0.00075 -0.00215 -2.76437 D12 -1.71117 0.00000 -0.00161 -0.00090 -0.00250 -1.71367 D13 1.39923 0.00000 -0.00173 -0.00072 -0.00245 1.39678 D14 2.55947 0.00000 -0.00132 -0.00094 -0.00226 2.55722 D15 -0.61331 0.00000 -0.00144 -0.00077 -0.00221 -0.61552 D16 0.41092 -0.00001 -0.00154 -0.00116 -0.00269 0.40823 D17 -2.76244 0.00000 -0.00118 -0.00082 -0.00200 -2.76445 D18 -1.71067 -0.00002 -0.00186 -0.00123 -0.00310 -1.71376 D19 1.39916 0.00000 -0.00151 -0.00090 -0.00241 1.39675 D20 2.55968 0.00000 -0.00154 -0.00107 -0.00260 2.55707 D21 -0.61369 0.00001 -0.00118 -0.00073 -0.00192 -0.61560 D22 -0.02721 0.00000 -0.00026 0.00012 -0.00014 -0.02736 D23 3.11655 0.00001 0.00048 -0.00040 0.00007 3.11662 D24 -3.13552 -0.00001 -0.00013 -0.00006 -0.00019 -3.13571 D25 0.00825 0.00001 0.00061 -0.00058 0.00002 0.00827 D26 -0.02761 0.00000 0.00002 0.00037 0.00038 -0.02722 D27 3.11702 0.00000 -0.00026 0.00018 -0.00008 3.11694 D28 -3.13530 -0.00001 -0.00036 0.00002 -0.00034 -3.13564 D29 0.00933 -0.00001 -0.00064 -0.00017 -0.00081 0.00852 D30 -0.18700 0.00001 0.00099 0.00022 0.00122 -0.18578 D31 2.95172 0.00001 0.00125 0.00040 0.00166 2.95338 D32 2.95254 -0.00001 0.00029 0.00072 0.00101 2.95355 D33 -0.19193 0.00000 0.00055 0.00090 0.00145 -0.19048 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005899 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-2.231466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502077 2.303855 -0.143696 2 6 0 -1.805415 1.532532 0.138766 3 6 0 0.736664 1.494372 0.112398 4 6 0 -1.701329 0.061972 -0.147724 5 6 0 0.724414 0.152344 0.091016 6 6 0 -0.521526 -0.578085 -0.152852 7 1 0 -2.086325 1.654917 1.207769 8 1 0 -0.485280 2.629985 -1.206717 9 1 0 -2.632442 1.980816 -0.445350 10 1 0 -0.486110 3.232785 0.458779 11 1 0 -2.643393 -0.452095 -0.319767 12 1 0 1.645038 2.065652 0.285249 13 1 0 -0.439172 -1.646389 -0.337055 14 1 0 1.620801 -0.441061 0.252782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540589 0.000000 3 C 1.501774 2.542502 0.000000 4 C 2.542491 1.501819 2.839585 0.000000 5 C 2.487643 2.882227 1.342254 2.439138 0.000000 6 C 2.882020 2.487592 2.438950 1.342249 1.464707 7 H 2.181152 1.112050 3.032306 2.126748 3.377146 8 H 1.112050 2.181165 2.126694 3.032314 3.047322 9 H 2.175731 1.107305 3.449432 2.153489 3.859985 10 H 1.107314 2.175737 2.153424 3.449443 3.330125 11 H 3.494495 2.202546 3.924320 1.086899 3.446189 12 H 2.202462 3.494467 1.086914 3.924331 2.132140 13 H 3.955474 3.492645 3.383634 2.132459 2.184633 14 H 3.492616 3.955632 2.132442 3.383784 1.087109 6 7 8 9 10 6 C 0.000000 7 H 3.047323 0.000000 8 H 3.376930 3.056770 0.000000 9 H 3.330089 1.771230 2.368840 0.000000 10 H 3.859803 2.368827 1.771227 2.644167 0.000000 11 H 2.132147 2.661426 3.865662 2.436175 4.340317 12 H 3.446053 3.865594 2.661332 4.340254 2.436002 13 H 1.087192 3.999777 4.364151 4.240139 4.943875 14 H 2.184692 4.364391 3.999629 4.943981 4.240124 11 12 13 14 11 H 0.000000 12 H 5.009565 0.000000 13 H 2.507036 4.302377 0.000000 14 H 4.302474 2.507041 2.458498 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.201337 0.749132 -0.184464 2 6 0 -1.202974 -0.746637 0.184435 3 6 0 0.122475 1.418795 0.048770 4 6 0 0.119475 -1.419114 -0.048722 5 6 0 1.272072 0.726640 0.080325 6 6 0 1.270430 -0.729231 -0.080304 7 1 0 -1.463404 -0.864847 1.259078 8 1 0 -1.461442 0.867929 -1.259121 9 1 0 -2.002713 -1.264154 -0.380116 10 1 0 -1.999994 1.268390 0.380036 11 1 0 0.085186 -2.499825 -0.159339 12 1 0 0.090364 2.499584 0.159430 13 1 0 2.234289 -1.210591 -0.226096 14 1 0 2.236868 1.206001 0.225887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834995 5.0087000 2.6462705 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116427454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000006 -0.000510 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310461789402E-01 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001829 0.000021544 -0.000002763 2 6 -0.000014438 -0.000013209 0.000007298 3 6 0.000051632 0.000040488 0.000017616 4 6 -0.000034588 0.000019578 -0.000009603 5 6 -0.000049626 0.000001489 -0.000022038 6 6 0.000036013 -0.000046467 0.000001183 7 1 0.000002984 -0.000003501 0.000004888 8 1 -0.000001282 -0.000004278 -0.000007353 9 1 0.000005229 -0.000001064 -0.000004857 10 1 -0.000006135 -0.000004903 0.000003256 11 1 0.000005229 0.000015225 0.000006041 12 1 -0.000014406 0.000000023 -0.000007001 13 1 0.000000752 -0.000000572 0.000000654 14 1 0.000020467 -0.000024354 0.000012680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051632 RMS 0.000019258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044130 RMS 0.000010469 Search for a local minimum. Step number 31 out of a maximum of 81 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 26 27 28 29 30 31 DE= -1.93D-07 DEPred=-2.23D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.42D-02 DXMaxT set to 3.01D-01 ITU= 0 1 1 -1 1 0 -1 1 0 0 1 0 1 1 1 -1 1 1 -1 1 ITU= 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00076 0.00248 0.00947 0.01275 0.01651 Eigenvalues --- 0.02416 0.02532 0.03210 0.03403 0.04031 Eigenvalues --- 0.05282 0.06141 0.09196 0.09551 0.12136 Eigenvalues --- 0.13933 0.14715 0.15614 0.15928 0.17861 Eigenvalues --- 0.19323 0.20569 0.21196 0.29287 0.30219 Eigenvalues --- 0.33938 0.34740 0.36902 0.37182 0.37233 Eigenvalues --- 0.37274 0.38950 0.40504 0.42609 0.61727 Eigenvalues --- 0.70266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.40285616D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98116 0.02994 -0.00288 -0.00355 -0.00468 Iteration 1 RMS(Cart)= 0.00032059 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91129 0.00001 0.00003 -0.00003 0.00000 2.91129 R2 2.83794 0.00002 0.00001 0.00012 0.00012 2.83806 R3 2.10147 0.00001 -0.00001 0.00004 0.00003 2.10150 R4 2.09252 0.00000 -0.00002 0.00001 0.00000 2.09252 R5 2.83803 -0.00001 0.00000 -0.00005 -0.00005 2.83798 R6 2.10147 0.00000 -0.00001 0.00004 0.00002 2.10149 R7 2.09250 0.00000 -0.00002 0.00002 0.00000 2.09250 R8 2.53649 0.00004 0.00000 0.00007 0.00007 2.53656 R9 2.05397 -0.00001 -0.00001 -0.00005 -0.00006 2.05391 R10 2.53648 0.00004 0.00000 0.00004 0.00004 2.53652 R11 2.05394 -0.00001 -0.00002 -0.00004 -0.00005 2.05389 R12 2.76790 0.00000 0.00001 -0.00003 -0.00001 2.76788 R13 2.05434 0.00003 0.00000 0.00011 0.00011 2.05444 R14 2.05450 0.00000 0.00000 -0.00001 -0.00002 2.05448 A1 1.97870 0.00000 -0.00002 -0.00008 -0.00010 1.97860 A2 1.91227 0.00000 -0.00003 0.00003 0.00001 1.91227 A3 1.90970 0.00000 -0.00001 -0.00001 -0.00002 1.90968 A4 1.88455 0.00000 0.00000 -0.00003 -0.00002 1.88452 A5 1.92571 0.00000 0.00002 0.00004 0.00006 1.92577 A6 1.84820 0.00000 0.00005 0.00004 0.00009 1.84829 A7 1.97865 0.00001 -0.00003 -0.00001 -0.00004 1.97861 A8 1.91225 0.00000 -0.00003 0.00007 0.00005 1.91229 A9 1.90970 -0.00001 -0.00002 -0.00002 -0.00003 1.90967 A10 1.88457 0.00000 0.00001 -0.00006 -0.00004 1.88453 A11 1.92575 -0.00001 0.00003 -0.00004 -0.00001 1.92574 A12 1.84821 0.00001 0.00003 0.00005 0.00009 1.84830 A13 2.12784 -0.00002 -0.00002 -0.00012 -0.00014 2.12770 A14 2.01880 0.00000 0.00001 0.00001 0.00002 2.01882 A15 2.13610 0.00002 0.00001 0.00011 0.00012 2.13622 A16 2.12772 0.00000 -0.00002 -0.00001 -0.00003 2.12769 A17 2.01889 -0.00001 0.00003 -0.00010 -0.00007 2.01882 A18 2.13614 0.00001 0.00000 0.00010 0.00010 2.13624 A19 2.10484 0.00002 -0.00001 0.00015 0.00014 2.10497 A20 2.13633 0.00000 0.00001 -0.00001 0.00000 2.13633 A21 2.04201 -0.00002 0.00000 -0.00014 -0.00013 2.04188 A22 2.10512 -0.00002 0.00001 -0.00014 -0.00012 2.10499 A23 2.13625 0.00001 -0.00001 0.00008 0.00007 2.13632 A24 2.04182 0.00001 0.00000 0.00006 0.00005 2.04187 D1 -0.56924 0.00000 -0.00017 -0.00041 -0.00058 -0.56982 D2 1.53717 0.00000 -0.00019 -0.00044 -0.00063 1.53655 D3 -2.72690 0.00000 -0.00017 -0.00034 -0.00052 -2.72742 D4 1.53720 0.00000 -0.00020 -0.00047 -0.00067 1.53652 D5 -2.63957 0.00000 -0.00022 -0.00050 -0.00072 -2.64029 D6 -0.62046 0.00000 -0.00020 -0.00040 -0.00061 -0.62107 D7 -2.72688 0.00000 -0.00016 -0.00041 -0.00057 -2.72745 D8 -0.62047 0.00000 -0.00018 -0.00043 -0.00061 -0.62108 D9 1.39865 0.00000 -0.00017 -0.00034 -0.00051 1.39814 D10 0.40836 0.00000 0.00010 0.00002 0.00011 0.40848 D11 -2.76437 0.00000 0.00010 -0.00002 0.00008 -2.76429 D12 -1.71367 0.00000 0.00015 0.00004 0.00019 -1.71348 D13 1.39678 0.00000 0.00015 0.00000 0.00015 1.39693 D14 2.55722 -0.00001 0.00008 -0.00002 0.00006 2.55728 D15 -0.61552 0.00000 0.00008 -0.00006 0.00002 -0.61549 D16 0.40823 0.00000 0.00011 0.00060 0.00071 0.40893 D17 -2.76445 0.00000 0.00009 0.00043 0.00052 -2.76392 D18 -1.71376 0.00000 0.00015 0.00055 0.00070 -1.71306 D19 1.39675 0.00000 0.00014 0.00038 0.00052 1.39727 D20 2.55707 0.00000 0.00009 0.00054 0.00063 2.55770 D21 -0.61560 0.00000 0.00007 0.00037 0.00045 -0.61516 D22 -0.02736 0.00000 0.00004 0.00023 0.00027 -0.02709 D23 3.11662 0.00001 0.00005 0.00035 0.00041 3.11703 D24 -3.13571 0.00000 0.00003 0.00027 0.00031 -3.13540 D25 0.00827 0.00000 0.00005 0.00040 0.00045 0.00872 D26 -0.02722 0.00000 0.00003 -0.00036 -0.00034 -0.02756 D27 3.11694 0.00000 0.00006 -0.00029 -0.00023 3.11671 D28 -3.13564 0.00000 0.00005 -0.00018 -0.00014 -3.13578 D29 0.00852 0.00000 0.00008 -0.00011 -0.00003 0.00849 D30 -0.18578 0.00000 -0.00011 -0.00006 -0.00017 -0.18596 D31 2.95338 0.00000 -0.00015 -0.00013 -0.00027 2.95310 D32 2.95355 0.00000 -0.00013 -0.00018 -0.00031 2.95324 D33 -0.19048 0.00000 -0.00016 -0.00025 -0.00041 -0.19088 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.058704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,8) 1.112 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3422 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0871 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3714 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5647 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4178 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.9766 -DE/DX = 0.0 ! ! A5 A(3,1,10) 110.335 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.8939 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.3681 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5637 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.4178 -DE/DX = 0.0 ! ! A10 A(4,2,7) 107.9777 -DE/DX = 0.0 ! ! A11 A(4,2,9) 110.3376 -DE/DX = 0.0 ! ! A12 A(7,2,9) 105.8947 -DE/DX = 0.0 ! ! A13 A(1,3,5) 121.9165 -DE/DX = 0.0 ! ! A14 A(1,3,12) 115.669 -DE/DX = 0.0 ! ! A15 A(5,3,12) 122.3893 -DE/DX = 0.0 ! ! A16 A(2,4,6) 121.9093 -DE/DX = 0.0 ! ! A17 A(2,4,11) 115.6738 -DE/DX = 0.0 ! ! A18 A(6,4,11) 122.3918 -DE/DX = 0.0 ! ! A19 A(3,5,6) 120.5984 -DE/DX = 0.0 ! ! A20 A(3,5,14) 122.4028 -DE/DX = 0.0 ! ! A21 A(6,5,14) 116.9986 -DE/DX = 0.0 ! ! A22 A(4,6,5) 120.6143 -DE/DX = 0.0 ! ! A23 A(4,6,13) 122.3981 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9875 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -32.6152 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 88.0735 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -156.2399 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 88.075 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -151.2363 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -35.5496 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -156.2388 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -35.5501 -DE/DX = 0.0 ! ! D9 D(10,1,2,9) 80.1366 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 23.3975 -DE/DX = 0.0 ! ! D11 D(2,1,3,12) -158.3868 -DE/DX = 0.0 ! ! D12 D(8,1,3,5) -98.1862 -DE/DX = 0.0 ! ! D13 D(8,1,3,12) 80.0295 -DE/DX = 0.0 ! ! D14 D(10,1,3,5) 146.5176 -DE/DX = 0.0 ! ! D15 D(10,1,3,12) -35.2667 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 23.3898 -DE/DX = 0.0 ! ! D17 D(1,2,4,11) -158.3911 -DE/DX = 0.0 ! ! D18 D(7,2,4,6) -98.1912 -DE/DX = 0.0 ! ! D19 D(7,2,4,11) 80.0279 -DE/DX = 0.0 ! ! D20 D(9,2,4,6) 146.5096 -DE/DX = 0.0 ! ! D21 D(9,2,4,11) -35.2713 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) -1.5673 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 178.5694 -DE/DX = 0.0 ! ! D24 D(12,3,5,6) -179.6628 -DE/DX = 0.0 ! ! D25 D(12,3,5,14) 0.474 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -1.5597 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 178.5874 -DE/DX = 0.0 ! ! D28 D(11,4,6,5) -179.6588 -DE/DX = 0.0 ! ! D29 D(11,4,6,13) 0.4883 -DE/DX = 0.0 ! ! D30 D(3,5,6,4) -10.6445 -DE/DX = 0.0 ! ! D31 D(3,5,6,13) 169.2161 -DE/DX = 0.0 ! ! D32 D(14,5,6,4) 169.2259 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -10.9135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502077 2.303855 -0.143696 2 6 0 -1.805415 1.532532 0.138766 3 6 0 0.736664 1.494372 0.112398 4 6 0 -1.701329 0.061972 -0.147724 5 6 0 0.724414 0.152344 0.091016 6 6 0 -0.521526 -0.578085 -0.152852 7 1 0 -2.086325 1.654917 1.207769 8 1 0 -0.485280 2.629985 -1.206717 9 1 0 -2.632442 1.980816 -0.445350 10 1 0 -0.486110 3.232785 0.458779 11 1 0 -2.643393 -0.452095 -0.319767 12 1 0 1.645038 2.065652 0.285249 13 1 0 -0.439172 -1.646389 -0.337055 14 1 0 1.620801 -0.441061 0.252782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540589 0.000000 3 C 1.501774 2.542502 0.000000 4 C 2.542491 1.501819 2.839585 0.000000 5 C 2.487643 2.882227 1.342254 2.439138 0.000000 6 C 2.882020 2.487592 2.438950 1.342249 1.464707 7 H 2.181152 1.112050 3.032306 2.126748 3.377146 8 H 1.112050 2.181165 2.126694 3.032314 3.047322 9 H 2.175731 1.107305 3.449432 2.153489 3.859985 10 H 1.107314 2.175737 2.153424 3.449443 3.330125 11 H 3.494495 2.202546 3.924320 1.086899 3.446189 12 H 2.202462 3.494467 1.086914 3.924331 2.132140 13 H 3.955474 3.492645 3.383634 2.132459 2.184633 14 H 3.492616 3.955632 2.132442 3.383784 1.087109 6 7 8 9 10 6 C 0.000000 7 H 3.047323 0.000000 8 H 3.376930 3.056770 0.000000 9 H 3.330089 1.771230 2.368840 0.000000 10 H 3.859803 2.368827 1.771227 2.644167 0.000000 11 H 2.132147 2.661426 3.865662 2.436175 4.340317 12 H 3.446053 3.865594 2.661332 4.340254 2.436002 13 H 1.087192 3.999777 4.364151 4.240139 4.943875 14 H 2.184692 4.364391 3.999629 4.943981 4.240124 11 12 13 14 11 H 0.000000 12 H 5.009565 0.000000 13 H 2.507036 4.302377 0.000000 14 H 4.302474 2.507041 2.458498 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.201337 0.749132 -0.184464 2 6 0 -1.202974 -0.746637 0.184435 3 6 0 0.122475 1.418795 0.048770 4 6 0 0.119475 -1.419114 -0.048722 5 6 0 1.272072 0.726640 0.080325 6 6 0 1.270430 -0.729231 -0.080304 7 1 0 -1.463404 -0.864847 1.259078 8 1 0 -1.461442 0.867929 -1.259121 9 1 0 -2.002713 -1.264154 -0.380116 10 1 0 -1.999994 1.268390 0.380036 11 1 0 0.085186 -2.499825 -0.159339 12 1 0 0.090364 2.499584 0.159430 13 1 0 2.234289 -1.210591 -0.226096 14 1 0 2.236868 1.206001 0.225887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834995 5.0087000 2.6462705 ********************************************************************** 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) Virtual (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 -- -1.07517 -0.95093 -0.94716 -0.79635 -0.75834 Alpha occ. eigenvalues -- -0.63245 -0.60666 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46496 -0.42933 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02135 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23621 0.24157 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166896 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856224 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865043 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866061 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858564 0.000000 14 H 0.000000 0.858554 Mulliken charges: 1 1 C -0.257075 2 C -0.257060 3 C -0.130139 4 C -0.130161 5 C -0.166910 6 C -0.166896 7 H 0.143776 8 H 0.143783 9 H 0.134955 10 H 0.134957 11 H 0.133950 12 H 0.133939 13 H 0.141436 14 H 0.141446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021665 2 C 0.021672 3 C 0.003800 4 C 0.003788 5 C -0.025465 6 C -0.025461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7505 Y= 0.0010 Z= -0.0002 Tot= 0.7506 N-N= 1.329116427454D+02 E-N=-2.262876119504D+02 KE=-1.967735060621D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H8|KZ1015|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.5020765536,2.3038548085,-0.1436964934|C,-1.8054147 168,1.5325323629,0.1387663501|C,0.7366637121,1.4943720485,0.1123983027 |C,-1.7013285828,0.0619716654,-0.1477236656|C,0.7244144329,0.152344171 2,0.0910163147|C,-0.5215262664,-0.578084839,-0.1528519124|H,-2.0863251 321,1.6549165903,1.20776907|H,-0.485280273,2.6299846115,-1.2067166535| H,-2.6324418472,1.9808157201,-0.4453497812|H,-0.4861099658,3.232785170 2,0.4587793209|H,-2.6433929978,-0.4520951915,-0.3197673304|H,1.6450381 87,2.065652128,0.2852493431|H,-0.4391717989,-1.6463893316,-0.337054598 5|H,1.6208009026,-0.4410609644,0.2527819234||Version=EM64W-G09RevD.01| State=1-A|HF=0.0310462|RMSD=1.731e-009|RMSF=1.926e-005|Dipole=-0.14978 69,0.2544575,0.0033208|PG=C01 [X(C6H8)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:21:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5020765536,2.3038548085,-0.1436964934 C,0,-1.8054147168,1.5325323629,0.1387663501 C,0,0.7366637121,1.4943720485,0.1123983027 C,0,-1.7013285828,0.0619716654,-0.1477236656 C,0,0.7244144329,0.1523441712,0.0910163147 C,0,-0.5215262664,-0.578084839,-0.1528519124 H,0,-2.0863251321,1.6549165903,1.20776907 H,0,-0.485280273,2.6299846115,-1.2067166535 H,0,-2.6324418472,1.9808157201,-0.4453497812 H,0,-0.4861099658,3.2327851702,0.4587793209 H,0,-2.6433929978,-0.4520951915,-0.3197673304 H,0,1.645038187,2.065652128,0.2852493431 H,0,-0.4391717989,-1.6463893316,-0.3370545985 H,0,1.6208009026,-0.4410609644,0.2527819234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5018 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.112 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.1073 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1121 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1073 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3423 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3422 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4647 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3714 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.5647 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.4178 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 107.9766 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 110.335 calculate D2E/DX2 analytically ! ! A6 A(8,1,10) 105.8939 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 113.3681 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5637 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.4178 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 107.9777 calculate D2E/DX2 analytically ! ! A11 A(4,2,9) 110.3376 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 105.8947 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 121.9165 calculate D2E/DX2 analytically ! ! A14 A(1,3,12) 115.669 calculate D2E/DX2 analytically ! ! A15 A(5,3,12) 122.3893 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 121.9093 calculate D2E/DX2 analytically ! ! A17 A(2,4,11) 115.6738 calculate D2E/DX2 analytically ! ! A18 A(6,4,11) 122.3918 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 120.5984 calculate D2E/DX2 analytically ! ! A20 A(3,5,14) 122.4028 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 116.9986 calculate D2E/DX2 analytically ! ! A22 A(4,6,5) 120.6143 calculate D2E/DX2 analytically ! ! A23 A(4,6,13) 122.3981 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 116.9875 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -32.6152 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) 88.0735 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -156.2399 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 88.075 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,7) -151.2363 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -35.5496 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) -156.2388 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -35.5501 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,9) 80.1366 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 23.3975 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,12) -158.3868 calculate D2E/DX2 analytically ! ! D12 D(8,1,3,5) -98.1862 calculate D2E/DX2 analytically ! ! D13 D(8,1,3,12) 80.0295 calculate D2E/DX2 analytically ! ! D14 D(10,1,3,5) 146.5176 calculate D2E/DX2 analytically ! ! D15 D(10,1,3,12) -35.2667 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,6) 23.3898 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,11) -158.3911 calculate D2E/DX2 analytically ! ! D18 D(7,2,4,6) -98.1912 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,11) 80.0279 calculate D2E/DX2 analytically ! ! D20 D(9,2,4,6) 146.5096 calculate D2E/DX2 analytically ! ! D21 D(9,2,4,11) -35.2713 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) -1.5673 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,14) 178.5694 calculate D2E/DX2 analytically ! ! D24 D(12,3,5,6) -179.6628 calculate D2E/DX2 analytically ! ! D25 D(12,3,5,14) 0.474 calculate D2E/DX2 analytically ! ! D26 D(2,4,6,5) -1.5597 calculate D2E/DX2 analytically ! ! D27 D(2,4,6,13) 178.5874 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,5) -179.6588 calculate D2E/DX2 analytically ! ! D29 D(11,4,6,13) 0.4883 calculate D2E/DX2 analytically ! ! D30 D(3,5,6,4) -10.6445 calculate D2E/DX2 analytically ! ! D31 D(3,5,6,13) 169.2161 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,4) 169.2259 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -10.9135 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502077 2.303855 -0.143696 2 6 0 -1.805415 1.532532 0.138766 3 6 0 0.736664 1.494372 0.112398 4 6 0 -1.701329 0.061972 -0.147724 5 6 0 0.724414 0.152344 0.091016 6 6 0 -0.521526 -0.578085 -0.152852 7 1 0 -2.086325 1.654917 1.207769 8 1 0 -0.485280 2.629985 -1.206717 9 1 0 -2.632442 1.980816 -0.445350 10 1 0 -0.486110 3.232785 0.458779 11 1 0 -2.643393 -0.452095 -0.319767 12 1 0 1.645038 2.065652 0.285249 13 1 0 -0.439172 -1.646389 -0.337055 14 1 0 1.620801 -0.441061 0.252782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540589 0.000000 3 C 1.501774 2.542502 0.000000 4 C 2.542491 1.501819 2.839585 0.000000 5 C 2.487643 2.882227 1.342254 2.439138 0.000000 6 C 2.882020 2.487592 2.438950 1.342249 1.464707 7 H 2.181152 1.112050 3.032306 2.126748 3.377146 8 H 1.112050 2.181165 2.126694 3.032314 3.047322 9 H 2.175731 1.107305 3.449432 2.153489 3.859985 10 H 1.107314 2.175737 2.153424 3.449443 3.330125 11 H 3.494495 2.202546 3.924320 1.086899 3.446189 12 H 2.202462 3.494467 1.086914 3.924331 2.132140 13 H 3.955474 3.492645 3.383634 2.132459 2.184633 14 H 3.492616 3.955632 2.132442 3.383784 1.087109 6 7 8 9 10 6 C 0.000000 7 H 3.047323 0.000000 8 H 3.376930 3.056770 0.000000 9 H 3.330089 1.771230 2.368840 0.000000 10 H 3.859803 2.368827 1.771227 2.644167 0.000000 11 H 2.132147 2.661426 3.865662 2.436175 4.340317 12 H 3.446053 3.865594 2.661332 4.340254 2.436002 13 H 1.087192 3.999777 4.364151 4.240139 4.943875 14 H 2.184692 4.364391 3.999629 4.943981 4.240124 11 12 13 14 11 H 0.000000 12 H 5.009565 0.000000 13 H 2.507036 4.302377 0.000000 14 H 4.302474 2.507041 2.458498 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.201337 0.749132 -0.184464 2 6 0 -1.202974 -0.746637 0.184435 3 6 0 0.122475 1.418795 0.048770 4 6 0 0.119475 -1.419114 -0.048722 5 6 0 1.272072 0.726640 0.080325 6 6 0 1.270430 -0.729231 -0.080304 7 1 0 -1.463404 -0.864847 1.259078 8 1 0 -1.461442 0.867929 -1.259121 9 1 0 -2.002713 -1.264154 -0.380116 10 1 0 -1.999994 1.268390 0.380036 11 1 0 0.085186 -2.499825 -0.159339 12 1 0 0.090364 2.499584 0.159430 13 1 0 2.234289 -1.210591 -0.226096 14 1 0 2.236868 1.206001 0.225887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834995 5.0087000 2.6462705 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116427454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893428. 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(RPM6) = 0.310461789405E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.68D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.20D-07 Max=1.12D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.94D-08 Max=1.40D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.76D-09 Max=2.84D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.07517 -0.95093 -0.94716 -0.79635 -0.75834 Alpha occ. eigenvalues -- -0.63245 -0.60666 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46496 -0.42933 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02135 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23621 0.24157 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166896 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856224 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865043 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866061 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858564 0.000000 14 H 0.000000 0.858554 Mulliken charges: 1 1 C -0.257075 2 C -0.257060 3 C -0.130139 4 C -0.130161 5 C -0.166910 6 C -0.166896 7 H 0.143776 8 H 0.143783 9 H 0.134955 10 H 0.134957 11 H 0.133950 12 H 0.133939 13 H 0.141436 14 H 0.141446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021665 2 C 0.021672 3 C 0.003800 4 C 0.003788 5 C -0.025465 6 C -0.025461 APT charges: 1 1 C -0.292227 2 C -0.292198 3 C -0.114373 4 C -0.114430 5 C -0.193204 6 C -0.193118 7 H 0.141420 8 H 0.141427 9 H 0.140282 10 H 0.140287 11 H 0.156617 12 H 0.156601 13 H 0.161441 14 H 0.161477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010513 2 C -0.010496 3 C 0.042228 4 C 0.042187 5 C -0.031727 6 C -0.031677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7505 Y= 0.0010 Z= -0.0002 Tot= 0.7506 N-N= 1.329116427454D+02 E-N=-2.262876119502D+02 KE=-1.967735060630D+01 Exact polarizability: 58.333 -0.002 57.144 0.000 0.105 20.314 Approx polarizability: 45.760 -0.007 38.547 0.000 0.675 13.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4136 -3.6618 -2.6989 0.0069 0.0451 0.1742 Low frequencies --- 120.0883 268.1781 437.7018 Diagonal vibrational polarizability: 2.9447272 2.0001734 7.3831339 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.0883 268.1781 437.7018 Red. masses -- 1.7158 2.1103 1.9535 Frc consts -- 0.0146 0.0894 0.2205 IR Inten -- 0.4875 0.3594 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 0.01 0.00 2 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 4 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 5 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 6 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 7 1 0.28 0.24 0.22 0.29 0.03 0.12 -0.21 -0.04 -0.07 8 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 -0.21 0.04 0.07 9 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 10 1 -0.12 0.04 -0.42 0.10 0.00 0.26 0.12 0.01 0.18 11 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 12 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 13 1 -0.03 0.03 -0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 14 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 4 5 6 A A A Frequencies -- 493.9545 550.5322 711.5956 Red. masses -- 3.7289 5.9377 1.3248 Frc consts -- 0.5360 1.0603 0.3952 IR Inten -- 7.3135 0.5004 88.5528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.17 -0.06 0.19 0.05 0.04 -0.01 0.03 0.06 2 6 0.17 0.17 -0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 3 6 -0.11 -0.05 0.03 0.00 0.37 0.01 -0.03 0.03 0.01 4 6 0.11 -0.05 0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 5 6 -0.15 -0.14 -0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.02 6 6 0.15 -0.14 -0.02 -0.22 -0.03 0.01 0.07 -0.05 0.02 7 1 0.34 0.31 0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 8 1 -0.34 0.31 0.02 0.23 0.01 0.02 0.30 -0.20 -0.07 9 1 0.13 0.05 0.12 0.05 0.15 -0.02 0.19 0.10 -0.30 10 1 -0.13 0.05 0.12 0.05 -0.15 0.02 -0.19 0.10 -0.30 11 1 -0.05 -0.06 0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 12 1 0.05 -0.06 0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 13 1 0.20 -0.06 0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 14 1 -0.20 -0.06 0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 7 8 9 A A A Frequencies -- 794.8907 824.6899 897.4656 Red. masses -- 1.4093 1.2476 3.1182 Frc consts -- 0.5246 0.4999 1.4798 IR Inten -- 37.9068 1.2181 2.3223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 2 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 5 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 6 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 7 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.22 0.06 8 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 9 1 -0.02 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 10 1 0.02 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 11 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 12 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 13 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 14 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 10 11 12 A A A Frequencies -- 949.3661 952.6884 977.6721 Red. masses -- 1.3629 1.6754 2.3277 Frc consts -- 0.7237 0.8959 1.3109 IR Inten -- 0.9269 1.0185 6.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 2 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 3 6 -0.01 -0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 4 6 0.01 -0.02 0.09 0.02 -0.03 0.00 -0.07 0.08 -0.06 5 6 0.02 0.02 -0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 6 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 7 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 8 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 9 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 0.12 0.25 -0.17 10 1 -0.03 -0.09 0.03 -0.19 0.09 -0.19 0.12 -0.25 0.17 11 1 -0.03 0.04 -0.50 0.12 -0.04 0.04 -0.26 0.05 0.30 12 1 0.03 0.04 -0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.29 13 1 0.03 -0.05 0.43 -0.02 0.08 -0.58 -0.13 -0.05 -0.39 14 1 -0.03 -0.06 0.44 -0.02 -0.07 0.56 -0.13 0.05 0.39 13 14 15 A A A Frequencies -- 1034.1198 1045.0793 1076.1000 Red. masses -- 2.1961 1.7769 2.4794 Frc consts -- 1.3837 1.1434 1.6916 IR Inten -- 1.4516 13.8619 1.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 2 6 0.04 0.06 -0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 3 6 -0.02 -0.03 -0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 4 6 -0.02 0.03 0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 5 6 -0.01 0.00 0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 6 6 -0.01 0.00 -0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 7 1 0.40 0.09 -0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 8 1 0.40 -0.09 0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 9 1 -0.22 0.14 0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 10 1 -0.22 -0.14 -0.16 0.34 0.37 0.05 -0.10 -0.08 -0.01 11 1 -0.21 0.08 -0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 12 1 -0.21 -0.08 0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 13 1 -0.05 -0.11 0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 14 1 -0.05 0.11 -0.08 -0.22 0.35 0.02 0.08 0.23 0.01 16 17 18 A A A Frequencies -- 1132.1482 1147.0106 1174.0308 Red. masses -- 1.1552 1.1383 1.2085 Frc consts -- 0.8724 0.8823 0.9814 IR Inten -- 5.2649 2.0172 0.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 2 6 -0.02 0.00 0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 3 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 5 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 0.01 7 1 -0.34 0.48 0.01 0.11 -0.45 0.03 -0.05 -0.03 -0.01 8 1 0.34 0.48 0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 9 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 10 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 11 1 0.04 -0.03 0.11 0.09 0.00 -0.01 -0.09 0.01 0.00 12 1 -0.04 -0.03 0.11 0.09 0.00 0.01 -0.09 -0.01 0.00 13 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 0.28 0.57 0.03 14 1 -0.05 0.08 0.02 -0.05 0.13 0.01 0.28 -0.58 -0.03 19 20 21 A A A Frequencies -- 1202.6227 1210.6572 1262.3797 Red. masses -- 1.0215 1.0490 1.1154 Frc consts -- 0.8704 0.9059 1.0473 IR Inten -- 1.1068 3.4246 16.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 -0.03 0.02 2 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 -0.03 0.02 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 4 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 5 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 0.43 0.21 0.16 8 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 -0.43 0.21 0.16 9 1 0.05 -0.14 0.04 -0.21 0.30 0.02 0.20 0.10 -0.43 10 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 -0.20 0.10 -0.44 11 1 -0.57 0.01 0.05 0.32 -0.03 -0.02 -0.04 0.01 0.00 12 1 0.57 0.01 0.05 0.32 0.02 0.02 0.04 0.01 0.00 13 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 0.01 0.02 0.00 14 1 -0.15 0.33 0.03 -0.06 0.14 0.01 -0.01 0.02 0.00 22 23 24 A A A Frequencies -- 1266.2768 1301.6835 1311.5546 Red. masses -- 1.1002 2.5189 1.2959 Frc consts -- 1.0394 2.5146 1.3134 IR Inten -- 35.8899 11.1439 0.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 0.01 2 6 0.05 0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 0.01 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 -0.01 4 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 0.01 7 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 -0.11 0.18 -0.01 8 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 0.11 0.18 -0.01 9 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 -0.14 0.21 -0.01 10 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 0.14 0.21 -0.01 11 1 0.00 0.00 0.00 -0.41 0.06 0.06 -0.40 0.00 0.05 12 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 0.40 0.00 0.05 13 1 -0.02 -0.03 0.00 0.12 0.24 0.03 -0.21 -0.41 -0.03 14 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 0.20 -0.41 -0.03 25 26 27 A A A Frequencies -- 1353.4525 1376.3744 1755.3838 Red. masses -- 1.9349 2.4282 9.2177 Frc consts -- 2.0883 2.7102 16.7347 IR Inten -- 16.8067 1.5725 4.8050 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 2 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 3 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 4 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 5 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 6 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 7 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 8 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 9 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 10 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 11 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 12 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 14 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 28 29 30 A A A Frequencies -- 1776.9090 2657.4453 2675.9098 Red. masses -- 9.0387 1.0776 1.0881 Frc consts -- 16.8147 4.4835 4.5904 IR Inten -- 3.3379 1.7865 78.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.02 0.01 0.05 0.02 -0.01 -0.06 2 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 -0.02 -0.01 -0.06 3 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.05 0.03 -0.16 -0.06 0.53 -0.15 -0.07 0.49 8 1 -0.05 -0.05 0.03 -0.15 0.07 -0.53 0.15 -0.07 0.49 9 1 0.08 -0.09 -0.07 0.33 0.21 0.20 0.36 0.23 0.22 10 1 -0.08 -0.09 -0.07 0.32 -0.21 -0.20 -0.36 0.23 0.22 11 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2737.1020 2738.0970 2748.3850 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6194 4.7585 IR Inten -- 16.5595 54.9253 81.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 -0.11 -0.04 0.46 -0.10 -0.04 0.42 0.00 0.00 -0.02 8 1 0.11 -0.04 0.46 -0.10 0.04 -0.42 0.00 0.00 -0.02 9 1 -0.37 -0.24 -0.27 -0.39 -0.25 -0.29 0.04 0.03 0.03 10 1 0.37 -0.24 -0.27 -0.39 0.25 0.28 -0.04 0.03 0.03 11 1 0.00 0.06 0.01 0.00 0.08 0.01 0.02 0.57 0.06 12 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.57 0.06 13 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.05 14 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.36 -0.17 -0.05 34 35 36 A A A Frequencies -- 2751.9318 2760.0284 2769.2522 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7692 4.8204 4.8857 IR Inten -- 69.4414 91.6769 68.8167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 4 6 -0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 5 6 -0.02 0.00 0.00 0.04 0.02 0.01 0.05 0.02 0.01 6 6 -0.03 0.00 0.00 -0.04 0.02 0.01 0.05 -0.02 -0.01 7 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.03 8 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.03 9 1 0.04 0.02 0.03 -0.03 -0.02 -0.02 0.04 0.03 0.03 10 1 0.04 -0.02 -0.03 0.02 -0.01 -0.02 0.04 -0.03 -0.03 11 1 0.03 0.60 0.06 -0.02 -0.41 -0.04 0.01 0.34 0.03 12 1 0.02 -0.61 -0.06 0.02 -0.40 -0.04 0.01 -0.34 -0.04 13 1 0.31 -0.15 -0.05 0.52 -0.25 -0.08 -0.54 0.26 0.08 14 1 0.31 0.15 0.05 -0.51 -0.25 -0.08 -0.55 -0.27 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.01945 360.32128 681.99422 X 1.00000 -0.00143 0.00000 Y 0.00143 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24397 0.24038 0.12700 Rotational constants (GHZ): 5.08350 5.00870 2.64627 Zero-point vibrational energy 300518.4 (Joules/Mol) 71.82563 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.78 385.85 629.75 710.69 792.09 (Kelvin) 1023.83 1143.67 1186.54 1291.25 1365.92 1370.70 1406.65 1487.87 1503.63 1548.27 1628.91 1650.29 1689.17 1730.30 1741.86 1816.28 1821.89 1872.83 1887.03 1947.31 1980.29 2525.60 2556.57 3823.47 3850.03 3938.07 3939.51 3954.31 3959.41 3971.06 3984.33 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119841 Thermal correction to Enthalpy= 0.120785 Thermal correction to Gibbs Free Energy= 0.085828 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150887 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.424 14.321 8.548 Vibration 1 0.609 1.933 3.099 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332646D-39 -39.478018 -90.901496 Total V=0 0.148071D+14 13.170469 30.326126 Vib (Bot) 0.111731D-51 -51.951826 -119.623500 Vib (Bot) 1 0.170169D+01 0.230881 0.531624 Vib (Bot) 2 0.721314D+00 -0.141876 -0.326681 Vib (Bot) 3 0.395673D+00 -0.402663 -0.927166 Vib (Bot) 4 0.334510D+00 -0.475591 -1.095088 Vib (Bot) 5 0.284910D+00 -0.545292 -1.255580 Vib (V=0) 0.497350D+01 0.696662 1.604123 Vib (V=0) 1 0.227363D+01 0.356720 0.821377 Vib (V=0) 2 0.137766D+01 0.139143 0.320389 Vib (V=0) 3 0.113762D+01 0.055997 0.128937 Vib (V=0) 4 0.110158D+01 0.042016 0.096744 Vib (V=0) 5 0.107548D+01 0.031601 0.072764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024208 11.568666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001829 0.000021544 -0.000002763 2 6 -0.000014438 -0.000013209 0.000007298 3 6 0.000051632 0.000040488 0.000017617 4 6 -0.000034588 0.000019578 -0.000009603 5 6 -0.000049626 0.000001489 -0.000022038 6 6 0.000036013 -0.000046467 0.000001183 7 1 0.000002984 -0.000003501 0.000004888 8 1 -0.000001282 -0.000004278 -0.000007353 9 1 0.000005229 -0.000001064 -0.000004857 10 1 -0.000006135 -0.000004903 0.000003256 11 1 0.000005229 0.000015225 0.000006041 12 1 -0.000014406 0.000000023 -0.000007002 13 1 0.000000752 -0.000000572 0.000000653 14 1 0.000020467 -0.000024354 0.000012680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051632 RMS 0.000019258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044130 RMS 0.000010469 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00604 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03939 0.07338 0.07927 0.07929 0.09534 Eigenvalues --- 0.10345 0.10565 0.10714 0.10908 0.14473 Eigenvalues --- 0.14634 0.15896 0.24755 0.25234 0.25330 Eigenvalues --- 0.25399 0.26480 0.27524 0.27750 0.28136 Eigenvalues --- 0.34112 0.37320 0.39323 0.42067 0.67522 Eigenvalues --- 0.72987 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028650 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91129 0.00001 0.00000 0.00004 0.00004 2.91133 R2 2.83794 0.00002 0.00000 0.00007 0.00007 2.83801 R3 2.10147 0.00001 0.00000 0.00001 0.00001 2.10148 R4 2.09252 0.00000 0.00000 -0.00003 -0.00003 2.09249 R5 2.83803 -0.00001 0.00000 -0.00001 -0.00001 2.83801 R6 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R7 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R8 2.53649 0.00004 0.00000 0.00005 0.00005 2.53654 R9 2.05397 -0.00001 0.00000 -0.00009 -0.00009 2.05388 R10 2.53648 0.00004 0.00000 0.00006 0.00006 2.53654 R11 2.05394 -0.00001 0.00000 -0.00006 -0.00006 2.05388 R12 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R13 2.05434 0.00003 0.00000 0.00013 0.00013 2.05447 R14 2.05450 0.00000 0.00000 -0.00002 -0.00002 2.05447 A1 1.97870 0.00000 0.00000 -0.00009 -0.00009 1.97862 A2 1.91227 0.00000 0.00000 -0.00003 -0.00003 1.91224 A3 1.90970 0.00000 0.00000 -0.00005 -0.00005 1.90965 A4 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A5 1.92571 0.00000 0.00000 0.00006 0.00006 1.92577 A6 1.84820 0.00000 0.00000 0.00013 0.00013 1.84832 A7 1.97865 0.00001 0.00000 -0.00003 -0.00003 1.97862 A8 1.91225 0.00000 0.00000 -0.00001 -0.00001 1.91224 A9 1.90970 -0.00001 0.00000 -0.00005 -0.00005 1.90965 A10 1.88457 0.00000 0.00000 -0.00002 -0.00002 1.88455 A11 1.92575 -0.00001 0.00000 0.00001 0.00001 1.92577 A12 1.84821 0.00001 0.00000 0.00011 0.00011 1.84832 A13 2.12784 -0.00002 0.00000 -0.00017 -0.00017 2.12768 A14 2.01880 0.00000 0.00000 0.00002 0.00002 2.01882 A15 2.13610 0.00002 0.00000 0.00015 0.00015 2.13625 A16 2.12772 0.00000 0.00000 -0.00004 -0.00004 2.12768 A17 2.01889 -0.00001 0.00000 -0.00007 -0.00007 2.01882 A18 2.13614 0.00001 0.00000 0.00011 0.00011 2.13625 A19 2.10484 0.00002 0.00000 0.00016 0.00016 2.10500 A20 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A21 2.04201 -0.00002 0.00000 -0.00014 -0.00014 2.04187 A22 2.10512 -0.00002 0.00000 -0.00012 -0.00012 2.10500 A23 2.13625 0.00001 0.00000 0.00006 0.00006 2.13631 A24 2.04182 0.00001 0.00000 0.00005 0.00005 2.04187 D1 -0.56924 0.00000 0.00000 -0.00058 -0.00058 -0.56983 D2 1.53717 0.00000 0.00000 -0.00064 -0.00064 1.53653 D3 -2.72690 0.00000 0.00000 -0.00054 -0.00054 -2.72744 D4 1.53720 0.00000 0.00000 -0.00066 -0.00066 1.53653 D5 -2.63957 0.00000 0.00000 -0.00072 -0.00072 -2.64029 D6 -0.62046 0.00000 0.00000 -0.00062 -0.00062 -0.62108 D7 -2.72688 0.00000 0.00000 -0.00056 -0.00056 -2.72744 D8 -0.62047 0.00000 0.00000 -0.00061 -0.00061 -0.62108 D9 1.39865 0.00000 0.00000 -0.00051 -0.00051 1.39813 D10 0.40836 0.00000 0.00000 0.00034 0.00034 0.40870 D11 -2.76437 0.00000 0.00000 0.00027 0.00027 -2.76410 D12 -1.71367 0.00000 0.00000 0.00043 0.00043 -1.71324 D13 1.39678 0.00000 0.00000 0.00036 0.00036 1.39714 D14 2.55722 -0.00001 0.00000 0.00025 0.00025 2.55746 D15 -0.61552 0.00000 0.00000 0.00018 0.00018 -0.61534 D16 0.40823 0.00000 0.00000 0.00047 0.00047 0.40870 D17 -2.76445 0.00000 0.00000 0.00034 0.00034 -2.76410 D18 -1.71376 0.00000 0.00000 0.00052 0.00052 -1.71324 D19 1.39675 0.00000 0.00000 0.00039 0.00039 1.39714 D20 2.55707 0.00000 0.00000 0.00039 0.00039 2.55746 D21 -0.61560 0.00000 0.00000 0.00026 0.00026 -0.61534 D22 -0.02736 0.00000 0.00000 0.00004 0.00004 -0.02732 D23 3.11662 0.00001 0.00000 0.00023 0.00023 3.11686 D24 -3.13571 0.00000 0.00000 0.00011 0.00011 -3.13560 D25 0.00827 0.00000 0.00000 0.00031 0.00031 0.00858 D26 -0.02722 0.00000 0.00000 -0.00010 -0.00010 -0.02732 D27 3.11694 0.00000 0.00000 -0.00008 -0.00008 3.11686 D28 -3.13564 0.00000 0.00000 0.00004 0.00004 -3.13560 D29 0.00852 0.00000 0.00000 0.00006 0.00006 0.00858 D30 -0.18578 0.00000 0.00000 -0.00018 -0.00018 -0.18596 D31 2.95338 0.00000 0.00000 -0.00020 -0.00020 2.95318 D32 2.95355 0.00000 0.00000 -0.00037 -0.00037 2.95318 D33 -0.19048 0.00000 0.00000 -0.00038 -0.00038 -0.19086 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.100962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,8) 1.112 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3422 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0871 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3714 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5647 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4178 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.9766 -DE/DX = 0.0 ! ! A5 A(3,1,10) 110.335 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.8939 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.3681 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5637 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.4178 -DE/DX = 0.0 ! ! A10 A(4,2,7) 107.9777 -DE/DX = 0.0 ! ! A11 A(4,2,9) 110.3376 -DE/DX = 0.0 ! ! A12 A(7,2,9) 105.8947 -DE/DX = 0.0 ! ! A13 A(1,3,5) 121.9165 -DE/DX = 0.0 ! ! A14 A(1,3,12) 115.669 -DE/DX = 0.0 ! ! A15 A(5,3,12) 122.3893 -DE/DX = 0.0 ! ! A16 A(2,4,6) 121.9093 -DE/DX = 0.0 ! ! A17 A(2,4,11) 115.6738 -DE/DX = 0.0 ! ! A18 A(6,4,11) 122.3918 -DE/DX = 0.0 ! ! A19 A(3,5,6) 120.5984 -DE/DX = 0.0 ! ! A20 A(3,5,14) 122.4028 -DE/DX = 0.0 ! ! A21 A(6,5,14) 116.9986 -DE/DX = 0.0 ! ! A22 A(4,6,5) 120.6143 -DE/DX = 0.0 ! ! A23 A(4,6,13) 122.3981 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9875 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -32.6152 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 88.0735 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -156.2399 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 88.075 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -151.2363 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -35.5496 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -156.2388 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -35.5501 -DE/DX = 0.0 ! ! D9 D(10,1,2,9) 80.1366 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 23.3975 -DE/DX = 0.0 ! ! D11 D(2,1,3,12) -158.3868 -DE/DX = 0.0 ! ! D12 D(8,1,3,5) -98.1862 -DE/DX = 0.0 ! ! D13 D(8,1,3,12) 80.0295 -DE/DX = 0.0 ! ! D14 D(10,1,3,5) 146.5176 -DE/DX = 0.0 ! ! D15 D(10,1,3,12) -35.2667 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 23.3898 -DE/DX = 0.0 ! ! D17 D(1,2,4,11) -158.3911 -DE/DX = 0.0 ! ! D18 D(7,2,4,6) -98.1912 -DE/DX = 0.0 ! ! D19 D(7,2,4,11) 80.0279 -DE/DX = 0.0 ! ! D20 D(9,2,4,6) 146.5096 -DE/DX = 0.0 ! ! D21 D(9,2,4,11) -35.2713 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) -1.5673 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 178.5694 -DE/DX = 0.0 ! ! D24 D(12,3,5,6) -179.6628 -DE/DX = 0.0 ! ! D25 D(12,3,5,14) 0.474 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -1.5597 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 178.5874 -DE/DX = 0.0 ! ! D28 D(11,4,6,5) -179.6588 -DE/DX = 0.0 ! ! D29 D(11,4,6,13) 0.4883 -DE/DX = 0.0 ! ! D30 D(3,5,6,4) -10.6445 -DE/DX = 0.0 ! ! D31 D(3,5,6,13) 169.2161 -DE/DX = 0.0 ! ! D32 D(14,5,6,4) 169.2259 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -10.9135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H8|KZ1015|14-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.5020765536,2.3038548085,-0.1436964934|C,-1.80 54147168,1.5325323629,0.1387663501|C,0.7366637121,1.4943720485,0.11239 83027|C,-1.7013285828,0.0619716654,-0.1477236656|C,0.7244144329,0.1523 441712,0.0910163147|C,-0.5215262664,-0.578084839,-0.1528519124|H,-2.08 63251321,1.6549165903,1.20776907|H,-0.485280273,2.6299846115,-1.206716 6535|H,-2.6324418472,1.9808157201,-0.4453497812|H,-0.4861099658,3.2327 851702,0.4587793209|H,-2.6433929978,-0.4520951915,-0.3197673304|H,1.64 5038187,2.065652128,0.2852493431|H,-0.4391717989,-1.6463893316,-0.3370 545985|H,1.6208009026,-0.4410609644,0.2527819234||Version=EM64W-G09Rev 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cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:21:19 2017.