Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2504. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.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 0.19523 1.33616 -0.15464 H 0.40003 2.29679 -0.57908 C -1.25529 0.72567 -0.17574 H -2.09086 1.25186 -0.58786 C 1.1929 0.58347 0.42933 H 0.93133 0.4528 1.45861 C -1.3646 -0.53204 0.32852 H -1.24377 -0.53581 1.39167 C 1.25493 -0.81408 -0.2516 H 1.84163 -1.48363 0.34202 H 1.67084 -0.78198 -1.23694 C -0.19694 -1.19973 -0.33002 H -0.26613 -0.37332 -1.00615 H -0.03993 -1.50428 0.68364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.5739 estimate D2E/DX2 ! ! R3 R(1,5) 1.3795 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.3594 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.5558 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,12) 1.4976 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5043 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2868 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.289 estimate D2E/DX2 ! ! A3 A(3,1,5) 117.424 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.2839 estimate D2E/DX2 ! ! A5 A(1,3,7) 115.3401 estimate D2E/DX2 ! ! A6 A(4,3,7) 122.3466 estimate D2E/DX2 ! ! A7 A(1,5,6) 107.2805 estimate D2E/DX2 ! ! A8 A(1,5,9) 109.4923 estimate D2E/DX2 ! ! A9 A(6,5,9) 108.727 estimate D2E/DX2 ! ! A10 A(3,7,8) 111.2681 estimate D2E/DX2 ! ! A11 A(3,7,12) 100.7589 estimate D2E/DX2 ! ! A12 A(8,7,12) 110.3217 estimate D2E/DX2 ! ! A13 A(5,9,10) 109.9457 estimate D2E/DX2 ! ! A14 A(5,9,11) 113.0531 estimate D2E/DX2 ! ! A15 A(5,9,12) 102.3935 estimate D2E/DX2 ! ! A16 A(10,9,11) 108.4534 estimate D2E/DX2 ! ! A17 A(10,9,12) 113.4353 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5633 estimate D2E/DX2 ! ! A19 A(7,12,9) 127.9733 estimate D2E/DX2 ! ! A20 A(7,12,13) 83.2868 estimate D2E/DX2 ! ! A21 A(7,12,14) 79.9061 estimate D2E/DX2 ! ! A22 A(9,12,13) 84.1081 estimate D2E/DX2 ! ! A23 A(9,12,14) 83.221 estimate D2E/DX2 ! ! A24 A(13,12,14) 145.888 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.6253 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 176.4453 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 178.5266 estimate D2E/DX2 ! ! D4 D(5,1,3,7) -3.4027 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 118.051 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -124.1225 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -62.101 estimate D2E/DX2 ! ! D8 D(3,1,5,9) 55.7256 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 71.2114 estimate D2E/DX2 ! ! D10 D(1,3,7,12) -45.7444 estimate D2E/DX2 ! ! D11 D(4,3,7,8) -110.7193 estimate D2E/DX2 ! ! D12 D(4,3,7,12) 132.3249 estimate D2E/DX2 ! ! D13 D(1,5,9,10) -165.7894 estimate D2E/DX2 ! ! D14 D(1,5,9,11) 72.8519 estimate D2E/DX2 ! ! D15 D(1,5,9,12) -44.9301 estimate D2E/DX2 ! ! D16 D(6,5,9,10) -48.8709 estimate D2E/DX2 ! ! D17 D(6,5,9,11) -170.2296 estimate D2E/DX2 ! ! D18 D(6,5,9,12) 71.9884 estimate D2E/DX2 ! ! D19 D(3,7,12,9) 58.0059 estimate D2E/DX2 ! ! D20 D(3,7,12,13) -19.1092 estimate D2E/DX2 ! ! D21 D(3,7,12,14) 131.0854 estimate D2E/DX2 ! ! D22 D(8,7,12,9) -59.6461 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -136.7612 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 13.4334 estimate D2E/DX2 ! ! D25 D(5,9,12,7) -10.8921 estimate D2E/DX2 ! ! D26 D(5,9,12,13) 65.8326 estimate D2E/DX2 ! ! D27 D(5,9,12,14) -82.4299 estimate D2E/DX2 ! ! D28 D(10,9,12,7) 107.5274 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -175.7479 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 35.9896 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -131.1291 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -54.4044 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 157.333 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 0.195226 1.336156 -0.154643 2 1 0 0.400034 2.296785 -0.579080 3 6 0 -1.255288 0.725674 -0.175736 4 1 0 -2.090862 1.251856 -0.587862 5 6 0 1.192902 0.583466 0.429331 6 1 0 0.931330 0.452802 1.458606 7 6 0 -1.364596 -0.532040 0.328515 8 1 0 -1.243773 -0.535810 1.391665 9 6 0 1.254931 -0.814077 -0.251603 10 1 0 1.841629 -1.483626 0.342022 11 1 0 1.670840 -0.781979 -1.236940 12 6 0 -0.196935 -1.199730 -0.330018 13 1 0 -0.266132 -0.373320 -1.006152 14 1 0 -0.039926 -1.504275 0.683640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070001 0.000000 3 C 1.573888 2.317578 0.000000 4 H 2.328301 2.701207 1.070000 0.000000 5 C 1.379466 2.140326 2.525859 3.502075 0.000000 6 H 1.981095 2.799056 2.743507 3.736330 1.070000 7 C 2.481258 3.455416 1.359434 2.132954 2.792009 8 H 2.822418 3.822242 2.012019 2.798542 2.848903 9 C 2.399141 3.242769 2.945809 3.946578 1.555842 10 H 3.302800 4.149474 3.839267 4.879757 2.168257 11 H 2.799160 3.395072 3.458525 4.325296 2.206654 12 C 2.572016 3.555843 2.202520 3.108652 2.384962 13 H 1.964746 2.784893 1.695821 2.479073 2.259387 14 H 2.970869 4.029402 2.681101 3.663238 2.437868 6 7 8 9 10 6 H 0.000000 7 C 2.741951 0.000000 8 H 2.390169 1.070000 0.000000 9 C 2.152792 2.697778 3.003545 0.000000 10 H 2.413536 3.344485 3.394085 1.070000 0.000000 11 H 3.055737 3.424469 3.932573 1.070000 1.736260 12 C 2.683844 1.497634 2.121521 1.504258 2.165174 13 H 2.862067 1.735843 2.594554 1.754207 2.737336 14 H 2.318202 1.681102 1.699550 1.740031 1.912427 11 12 13 14 11 H 0.000000 12 C 2.117925 0.000000 13 H 1.993019 1.069999 0.000000 14 H 2.671528 1.070001 2.045880 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 -0.320483 1.314933 -0.126371 2 1 0 -0.485203 2.289190 -0.536968 3 6 0 -1.437928 0.207667 -0.175384 4 1 0 -2.405669 0.390477 -0.593663 5 6 0 0.880603 0.979779 0.463536 6 1 0 0.677190 0.744650 1.487371 7 6 0 -1.074442 -1.007800 0.313063 8 1 0 -0.970818 -0.983053 1.377746 9 6 0 1.466230 -0.282678 -0.232085 10 1 0 2.254944 -0.694230 0.362437 11 1 0 1.849204 -0.082082 -1.210855 12 6 0 0.264123 -1.180983 -0.335904 13 1 0 -0.102332 -0.429496 -1.003643 14 1 0 0.514068 -1.420955 0.676441 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8697403 4.7377980 3.0704271 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 137.1368022182 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=893460. 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) = 0.469071677689 A.U. after 21 cycles NFock= 20 Conv=0.61D-08 -V/T= 1.0240 ********************************************************************** 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 -- -1.21263 -0.97727 -0.94037 -0.79940 -0.76026 Alpha occ. eigenvalues -- -0.68719 -0.64390 -0.56513 -0.54442 -0.52765 Alpha occ. eigenvalues -- -0.50466 -0.49149 -0.43607 -0.35838 -0.33550 Alpha occ. eigenvalues -- -0.31868 Alpha virt. eigenvalues -- -0.05553 -0.00796 0.05487 0.12321 0.13329 Alpha virt. eigenvalues -- 0.14078 0.17111 0.17902 0.19248 0.19450 Alpha virt. eigenvalues -- 0.20615 0.21000 0.21626 0.21873 0.22165 Alpha virt. eigenvalues -- 0.22535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114662 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257992 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828990 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.284462 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838905 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.109389 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843653 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152577 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862258 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843226 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.689910 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.653809 0.000000 14 H 0.000000 0.681219 Mulliken charges: 1 1 C -0.114662 2 H 0.161052 3 C -0.257992 4 H 0.171010 5 C -0.284462 6 H 0.161095 7 C -0.109389 8 H 0.156347 9 C -0.152577 10 H 0.137742 11 H 0.156774 12 C -0.689910 13 H 0.346191 14 H 0.318781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046389 3 C -0.086981 5 C -0.123367 7 C 0.046958 9 C 0.141939 12 C -0.024938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3319 Y= 1.1769 Z= 1.0792 Tot= 1.6309 N-N= 1.371368022182D+02 E-N=-2.335798719409D+02 KE=-1.954963497062D+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 -0.079858607 0.013303738 -0.017967013 2 1 -0.012268928 0.009851678 0.007866711 3 6 0.032702160 0.106234792 -0.020760246 4 1 0.002989852 0.013155370 0.001098547 5 6 -0.019051682 -0.059128864 -0.017560533 6 1 0.038261259 0.015915227 0.027108189 7 6 0.018148261 0.006013851 0.030217632 8 1 -0.039064526 -0.022477331 0.021073975 9 6 0.078025067 0.054556563 0.025812824 10 1 0.013791190 -0.013664156 0.007058767 11 1 0.011453006 0.000553515 -0.016694428 12 6 -0.040523076 -0.021226895 0.030074554 13 1 -0.003964143 -0.026362768 -0.106539534 14 1 -0.000639834 -0.076724720 0.029210554 ------------------------------------------------------------------- Cartesian Forces: Max 0.106539534 RMS 0.038697923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092805832 RMS 0.028737539 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 --- 0.00640 0.01102 0.01373 0.01737 0.01831 Eigenvalues --- 0.03402 0.03971 0.05140 0.05545 0.06081 Eigenvalues --- 0.06450 0.07647 0.07802 0.08865 0.10664 Eigenvalues --- 0.10719 0.12978 0.15987 0.16000 0.18936 Eigenvalues --- 0.19947 0.23233 0.24753 0.26485 0.30410 Eigenvalues --- 0.31919 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.46141 Eigenvalues --- 0.51000 RFO step: Lambda=-1.59662384D-01 EMin= 6.39934750D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.07095161 RMS(Int)= 0.00257729 Iteration 2 RMS(Cart)= 0.00265219 RMS(Int)= 0.00114914 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00114913 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00338 0.00000 0.00373 0.00373 2.02574 R2 2.97422 -0.05883 0.00000 -0.08632 -0.08744 2.88678 R3 2.60681 0.06248 0.00000 0.05444 0.05354 2.66036 R4 2.02201 0.00371 0.00000 0.00410 0.00410 2.02611 R5 2.56896 0.08922 0.00000 0.07598 0.07590 2.64486 R6 2.02201 0.01478 0.00000 0.01632 0.01632 2.03833 R7 2.94012 0.00829 0.00000 0.00992 0.00990 2.95002 R8 2.02201 0.01661 0.00000 0.01834 0.01834 2.04035 R9 2.83012 0.07597 0.00000 0.09532 0.09616 2.92628 R10 2.02201 0.02003 0.00000 0.02212 0.02212 2.04413 R11 2.02201 0.01984 0.00000 0.02191 0.02191 2.04392 R12 2.84264 0.09281 0.00000 0.11701 0.11817 2.96080 R13 2.02201 0.04722 0.00000 0.05215 0.05215 2.07416 R14 2.02201 0.04942 0.00000 0.05458 0.05458 2.07659 A1 2.11685 -0.01298 0.00000 -0.02389 -0.02369 2.09317 A2 2.11689 0.00869 0.00000 0.01596 0.01617 2.13306 A3 2.04943 0.00429 0.00000 0.00792 0.00751 2.05695 A4 2.13426 -0.00673 0.00000 -0.01618 -0.01635 2.11791 A5 2.01306 -0.01075 0.00000 -0.01239 -0.01215 2.00092 A6 2.13535 0.01744 0.00000 0.02827 0.02811 2.16347 A7 1.87240 -0.00644 0.00000 0.01003 0.00873 1.88113 A8 1.91100 0.04700 0.00000 0.07272 0.07152 1.98252 A9 1.89764 0.00191 0.00000 0.01331 0.01084 1.90849 A10 1.94199 -0.00790 0.00000 0.00016 -0.00141 1.94058 A11 1.75858 0.03881 0.00000 0.07152 0.07122 1.82979 A12 1.92548 0.00747 0.00000 0.02441 0.02248 1.94796 A13 1.91891 -0.00338 0.00000 -0.00709 -0.00777 1.91114 A14 1.97315 0.00532 0.00000 0.00850 0.00834 1.98149 A15 1.78710 -0.00364 0.00000 -0.00291 -0.00178 1.78532 A16 1.89287 -0.00286 0.00000 -0.00629 -0.00599 1.88687 A17 1.97982 0.01551 0.00000 0.02923 0.02838 2.00820 A18 1.91224 -0.01038 0.00000 -0.02023 -0.01989 1.89235 A19 2.23356 -0.05422 0.00000 -0.08199 -0.08166 2.15189 A20 1.45363 0.01907 0.00000 0.04869 0.04995 1.50358 A21 1.39462 -0.00435 0.00000 0.00608 0.00986 1.40449 A22 1.46796 -0.01591 0.00000 -0.02048 -0.01661 1.45136 A23 1.45248 0.01182 0.00000 0.03204 0.03453 1.48701 A24 2.54623 0.04735 0.00000 0.13153 0.13205 2.67828 D1 -0.02837 0.00301 0.00000 0.00779 0.00758 -0.02078 D2 3.07955 0.00223 0.00000 -0.00139 -0.00236 3.07720 D3 3.11588 0.00152 0.00000 0.00916 0.00960 3.12547 D4 -0.05939 0.00074 0.00000 -0.00002 -0.00034 -0.05973 D5 2.06038 -0.02106 0.00000 -0.06503 -0.06568 1.99470 D6 -2.16635 0.00289 0.00000 -0.00436 -0.00485 -2.17120 D7 -1.08387 -0.01961 0.00000 -0.06646 -0.06781 -1.15168 D8 0.97259 0.00435 0.00000 -0.00579 -0.00698 0.96562 D9 1.24287 0.02126 0.00000 0.06555 0.06673 1.30960 D10 -0.79839 -0.00477 0.00000 -0.00071 0.00049 -0.79790 D11 -1.93242 0.01997 0.00000 0.05542 0.05552 -1.87690 D12 2.30951 -0.00607 0.00000 -0.01084 -0.01072 2.29879 D13 -2.89357 -0.00289 0.00000 -0.00328 -0.00414 -2.89771 D14 1.27151 -0.00042 0.00000 0.00409 0.00348 1.27499 D15 -0.78418 0.01155 0.00000 0.02578 0.02422 -0.75996 D16 -0.85296 0.01680 0.00000 0.05705 0.05717 -0.79579 D17 -2.97107 0.01927 0.00000 0.06442 0.06480 -2.90627 D18 1.25643 0.03124 0.00000 0.08611 0.08553 1.34196 D19 1.01239 -0.01601 0.00000 -0.03870 -0.03710 0.97530 D20 -0.33352 -0.02729 0.00000 -0.07684 -0.07378 -0.40730 D21 2.28787 0.01898 0.00000 0.04416 0.04484 2.33272 D22 -1.04102 -0.03013 0.00000 -0.08588 -0.08630 -1.12732 D23 -2.38693 -0.04141 0.00000 -0.12402 -0.12298 -2.50992 D24 0.23446 0.00486 0.00000 -0.00301 -0.00436 0.23010 D25 -0.19010 0.00285 0.00000 0.01238 0.01198 -0.17813 D26 1.14900 0.03026 0.00000 0.08261 0.08323 1.23223 D27 -1.43867 -0.02250 0.00000 -0.05496 -0.05354 -1.49221 D28 1.87671 0.00410 0.00000 0.01630 0.01552 1.89222 D29 -3.06738 0.03152 0.00000 0.08653 0.08677 -2.98061 D30 0.62814 -0.02125 0.00000 -0.05104 -0.05000 0.57814 D31 -2.28864 0.00345 0.00000 0.01345 0.01234 -2.27629 D32 -0.94954 0.03087 0.00000 0.08368 0.08360 -0.86593 D33 2.74598 -0.02190 0.00000 -0.05389 -0.05317 2.69281 Item Value Threshold Converged? Maximum Force 0.092806 0.000450 NO RMS Force 0.028738 0.000300 NO Maximum Displacement 0.241353 0.001800 NO RMS Displacement 0.071215 0.001200 NO Predicted change in Energy=-8.075640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150820 1.375823 -0.148192 2 1 0 0.336444 2.348462 -0.558855 3 6 0 -1.264981 0.802204 -0.157184 4 1 0 -2.090750 1.361130 -0.551207 5 6 0 1.176866 0.586379 0.404895 6 1 0 0.979717 0.482112 1.460225 7 6 0 -1.368071 -0.505233 0.331553 8 1 0 -1.286704 -0.527001 1.407969 9 6 0 1.293197 -0.829636 -0.241897 10 1 0 1.916667 -1.459693 0.378103 11 1 0 1.714238 -0.816075 -1.238086 12 6 0 -0.205819 -1.273911 -0.343884 13 1 0 -0.245226 -0.501039 -1.122236 14 1 0 -0.077016 -1.621643 0.690541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071974 0.000000 3 C 1.527617 2.262038 0.000000 4 H 2.277558 2.620335 1.072169 0.000000 5 C 1.407800 2.177168 2.514982 3.491660 0.000000 6 H 2.018117 2.823783 2.785165 3.774427 1.078638 7 C 2.464864 3.441188 1.399601 2.187427 2.770145 8 H 2.847605 3.843344 2.053524 2.837234 2.883566 9 C 2.485530 3.334089 3.035515 4.043046 1.561081 10 H 3.381621 4.228125 3.940254 4.987991 2.175876 11 H 2.904576 3.517665 3.558500 4.437337 2.225990 12 C 2.680779 3.669039 2.338148 3.246442 2.435810 13 H 2.151331 2.962329 1.915637 2.683227 2.353073 14 H 3.120927 4.182544 2.829299 3.807098 2.555225 6 7 8 9 10 6 H 0.000000 7 C 2.785832 0.000000 8 H 2.481472 1.079706 0.000000 9 C 2.171675 2.741611 3.077261 0.000000 10 H 2.412358 3.420917 3.491723 1.081706 0.000000 11 H 3.083130 3.472898 4.011337 1.081596 1.751367 12 C 2.782790 1.548519 2.189788 1.566790 2.249606 13 H 3.022610 1.836927 2.736290 1.802697 2.800681 14 H 2.476869 1.744153 1.782215 1.836899 2.024504 11 12 13 14 11 H 0.000000 12 C 2.166987 0.000000 13 H 1.988006 1.097596 0.000000 14 H 2.752659 1.098882 2.137804 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 -0.556041 1.263244 -0.132508 2 1 0 -0.878066 2.201928 -0.537848 3 6 0 -1.490673 0.055525 -0.171124 4 1 0 -2.478767 0.127789 -0.580996 5 6 0 0.718405 1.090655 0.440117 6 1 0 0.582781 0.889226 1.491065 7 6 0 -0.930214 -1.131892 0.313446 8 1 0 -0.867037 -1.122185 1.391258 9 6 0 1.542158 -0.067158 -0.206315 10 1 0 2.387439 -0.305247 0.425272 11 1 0 1.915880 0.167804 -1.193723 12 6 0 0.472113 -1.203874 -0.339400 13 1 0 0.062319 -0.546779 -1.117225 14 1 0 0.740970 -1.451535 0.696902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6347211 4.5728959 2.9366428 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 135.2113120522 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997436 0.003961 0.003653 -0.071362 Ang= 8.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.392076487330 A.U. after 19 cycles NFock= 18 Conv=0.95D-08 -V/T= 1.0202 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 -0.061762400 -0.012584653 -0.012820257 2 1 -0.007336254 0.007275568 0.009630164 3 6 0.047960717 0.042258303 -0.010832518 4 1 0.002101589 0.007726376 0.004030516 5 6 -0.032518118 -0.058922516 -0.024957477 6 1 0.036174264 0.015772566 0.016959789 7 6 0.047303905 0.032104270 0.004267658 8 1 -0.034592509 -0.019769031 0.007464623 9 6 0.045622869 0.071592568 0.032611023 10 1 0.004277383 -0.009331552 0.003024059 11 1 0.005355721 0.000291074 -0.008677988 12 6 -0.036311219 0.035513390 0.050170323 13 1 -0.012001409 -0.044586947 -0.068581050 14 1 -0.004274538 -0.067339417 -0.002288864 ------------------------------------------------------------------- Cartesian Forces: Max 0.071592568 RMS 0.032923679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063012288 RMS 0.018397795 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= -7.70D-02 DEPred=-8.08D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 5.0454D-01 1.2840D+00 Trust test= 9.53D-01 RLast= 4.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13796159 RMS(Int)= 0.01447242 Iteration 2 RMS(Cart)= 0.01443076 RMS(Int)= 0.00656202 Iteration 3 RMS(Cart)= 0.00025774 RMS(Int)= 0.00655957 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00655957 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00655957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02574 0.00164 0.00746 0.00000 0.00746 2.03319 R2 2.88678 -0.06301 -0.17488 0.00000 -0.17965 2.70713 R3 2.66036 0.02032 0.10709 0.00000 0.10292 2.76327 R4 2.02611 0.00093 0.00820 0.00000 0.00820 2.03430 R5 2.64486 0.02544 0.15181 0.00000 0.15190 2.79676 R6 2.03833 0.00846 0.03265 0.00000 0.03265 2.07098 R7 2.95002 -0.02730 0.01980 0.00000 0.01916 2.96918 R8 2.04035 0.00523 0.03668 0.00000 0.03668 2.07703 R9 2.92628 0.01884 0.19232 0.00000 0.19570 3.12198 R10 2.04413 0.00963 0.04424 0.00000 0.04424 2.08837 R11 2.04392 0.01008 0.04383 0.00000 0.04383 2.08775 R12 2.96080 0.05772 0.23634 0.00000 0.24118 3.20198 R13 2.07416 0.01767 0.10430 0.00000 0.10430 2.17845 R14 2.07659 0.01865 0.10915 0.00000 0.10915 2.18574 A1 2.09317 -0.00775 -0.04738 0.00000 -0.04651 2.04666 A2 2.13306 0.00365 0.03233 0.00000 0.03329 2.16635 A3 2.05695 0.00410 0.01503 0.00000 0.01316 2.07011 A4 2.11791 -0.00700 -0.03269 0.00000 -0.03360 2.08431 A5 2.00092 0.00082 -0.02429 0.00000 -0.02325 1.97767 A6 2.16347 0.00624 0.05623 0.00000 0.05546 2.21893 A7 1.88113 0.00108 0.01747 0.00000 0.01000 1.89113 A8 1.98252 0.01888 0.14304 0.00000 0.13481 2.11733 A9 1.90849 0.00462 0.02168 0.00000 0.00859 1.91708 A10 1.94058 -0.00127 -0.00282 0.00000 -0.01183 1.92875 A11 1.82979 0.01900 0.14244 0.00000 0.13819 1.96798 A12 1.94796 0.00919 0.04496 0.00000 0.03381 1.98176 A13 1.91114 -0.00233 -0.01555 0.00000 -0.01859 1.89255 A14 1.98149 0.00084 0.01668 0.00000 0.01623 1.99772 A15 1.78532 0.00546 -0.00357 0.00000 0.00081 1.78613 A16 1.88687 0.00043 -0.01199 0.00000 -0.01063 1.87624 A17 2.00820 0.00599 0.05677 0.00000 0.05273 2.06093 A18 1.89235 -0.01013 -0.03978 0.00000 -0.03750 1.85485 A19 2.15189 -0.04081 -0.16332 0.00000 -0.15692 1.99497 A20 1.50358 0.00872 0.09990 0.00000 0.10798 1.61155 A21 1.40449 0.00534 0.01973 0.00000 0.04234 1.44683 A22 1.45136 -0.00026 -0.03322 0.00000 -0.00939 1.44197 A23 1.48701 0.01152 0.06906 0.00000 0.08347 1.57048 A24 2.67828 0.04520 0.26411 0.00000 0.26595 2.94423 D1 -0.02078 0.00083 0.01517 0.00000 0.01423 -0.00655 D2 3.07720 0.00247 -0.00471 0.00000 -0.00949 3.06770 D3 3.12547 -0.00203 0.01920 0.00000 0.02177 -3.13594 D4 -0.05973 -0.00039 -0.00068 0.00000 -0.00196 -0.06169 D5 1.99470 -0.01877 -0.13136 0.00000 -0.13456 1.86013 D6 -2.17120 -0.00006 -0.00970 0.00000 -0.01181 -2.18301 D7 -1.15168 -0.01588 -0.13562 0.00000 -0.14288 -1.29456 D8 0.96562 0.00283 -0.01396 0.00000 -0.02013 0.94549 D9 1.30960 0.01427 0.13346 0.00000 0.13993 1.44953 D10 -0.79790 -0.00764 0.00098 0.00000 0.00859 -0.78931 D11 -1.87690 0.01558 0.11104 0.00000 0.11125 -1.76565 D12 2.29879 -0.00633 -0.02144 0.00000 -0.02009 2.27870 D13 -2.89771 -0.00226 -0.00828 0.00000 -0.01207 -2.90978 D14 1.27499 -0.00171 0.00697 0.00000 0.00417 1.27915 D15 -0.75996 0.00664 0.04843 0.00000 0.04075 -0.71921 D16 -0.79579 0.01494 0.11434 0.00000 0.11456 -0.68123 D17 -2.90627 0.01549 0.12959 0.00000 0.13079 -2.77548 D18 1.34196 0.02385 0.17106 0.00000 0.16737 1.50934 D19 0.97530 -0.00900 -0.07420 0.00000 -0.06553 0.90977 D20 -0.40730 -0.02254 -0.14756 0.00000 -0.13075 -0.53805 D21 2.33272 0.02183 0.08969 0.00000 0.09120 2.42392 D22 -1.12732 -0.02413 -0.17260 0.00000 -0.17377 -1.30109 D23 -2.50992 -0.03766 -0.24597 0.00000 -0.23899 -2.74891 D24 0.23010 0.00671 -0.00872 0.00000 -0.01704 0.21306 D25 -0.17813 0.00285 0.02395 0.00000 0.02147 -0.15666 D26 1.23223 0.02259 0.16647 0.00000 0.16849 1.40072 D27 -1.49221 -0.02234 -0.10708 0.00000 -0.09901 -1.59122 D28 1.89222 0.00660 0.03103 0.00000 0.02668 1.91891 D29 -2.98061 0.02634 0.17355 0.00000 0.17370 -2.80690 D30 0.57814 -0.01859 -0.10000 0.00000 -0.09379 0.48434 D31 -2.27629 0.00361 0.02469 0.00000 0.01898 -2.25731 D32 -0.86593 0.02335 0.16720 0.00000 0.16600 -0.69993 D33 2.69281 -0.02158 -0.10634 0.00000 -0.10150 2.59131 Item Value Threshold Converged? Maximum Force 0.063012 0.000450 NO RMS Force 0.018398 0.000300 NO Maximum Displacement 0.549738 0.001800 NO RMS Displacement 0.143503 0.001200 NO Predicted change in Energy=-5.745630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067522 1.457013 -0.128693 2 1 0 0.217213 2.451707 -0.510504 3 6 0 -1.273434 0.953107 -0.117897 4 1 0 -2.074833 1.574606 -0.478960 5 6 0 1.143326 0.595105 0.359122 6 1 0 1.079863 0.549107 1.452230 7 6 0 -1.366636 -0.454319 0.330217 8 1 0 -1.377875 -0.509011 1.427916 9 6 0 1.361595 -0.847662 -0.223564 10 1 0 2.054614 -1.392548 0.442851 11 1 0 1.792374 -0.869909 -1.240665 12 6 0 -0.225302 -1.423984 -0.367262 13 1 0 -0.209416 -0.791947 -1.331211 14 1 0 -0.159633 -1.869383 0.698164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.432551 2.149877 0.000000 4 H 2.173983 2.454338 1.076507 0.000000 5 C 1.462260 2.249646 2.489266 3.466750 0.000000 6 H 2.085292 2.866422 2.857713 3.838392 1.095914 7 C 2.433228 3.414729 1.479980 2.296268 2.720668 8 H 2.894383 3.881704 2.130314 2.909190 2.952600 9 C 2.644835 3.503966 3.193324 4.212084 1.571222 10 H 3.520680 4.366144 4.110041 5.167791 2.188199 11 H 3.102605 3.747986 3.739408 4.638010 2.264254 12 C 2.905650 3.903500 2.609852 3.524881 2.545092 13 H 2.565262 3.372961 2.376864 3.131563 2.571197 14 H 3.435143 4.502745 3.142127 4.112746 2.808265 6 7 8 9 10 6 H 0.000000 7 C 2.872478 0.000000 8 H 2.675945 1.099118 0.000000 9 C 2.199686 2.811519 3.216639 0.000000 10 H 2.395622 3.549353 3.678718 1.105117 0.000000 11 H 3.126173 3.552425 4.159573 1.104789 1.782175 12 C 2.984475 1.652081 2.321264 1.694414 2.419770 13 H 3.347867 2.052680 3.009673 1.923035 2.938341 14 H 2.820295 1.895956 1.966536 2.051252 2.279352 11 12 13 14 11 H 0.000000 12 C 2.267343 0.000000 13 H 2.005353 1.152788 0.000000 14 H 2.927172 1.156644 2.298197 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 -0.920376 1.104788 -0.146762 2 1 0 -1.476340 1.935398 -0.545000 3 6 0 -1.556722 -0.178579 -0.162101 4 1 0 -2.553698 -0.269803 -0.557806 5 6 0 0.436692 1.207059 0.388132 6 1 0 0.384314 1.126415 1.479818 7 6 0 -0.680273 -1.272601 0.312552 8 1 0 -0.688727 -1.323983 1.410436 9 6 0 1.600044 0.303224 -0.158160 10 1 0 2.455149 0.375470 0.538157 11 1 0 1.964709 0.584341 -1.162427 12 6 0 0.838697 -1.200366 -0.333112 13 1 0 0.452223 -0.724198 -1.309238 14 1 0 1.153994 -1.484793 0.742767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3547942 4.1751594 2.6931410 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 131.8017963757 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993841 0.008182 0.007677 -0.110250 Ang= 12.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.325313646977 A.U. after 21 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.0170 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 -0.009188878 -0.037755072 -0.005739869 2 1 0.003960593 0.004409345 0.010671313 3 6 0.041348853 -0.047646780 -0.001905880 4 1 -0.002686548 -0.002566136 0.008251166 5 6 -0.042063599 -0.054868170 -0.026816748 6 1 0.028649113 0.013927311 -0.000528258 7 6 0.072108205 0.039489445 -0.026737400 8 1 -0.024311150 -0.014646799 -0.014126104 9 6 0.001072354 0.086002776 0.029530875 10 1 -0.011251025 -0.003575499 -0.004701002 11 1 -0.005043348 0.000643165 0.005789644 12 6 -0.031007573 0.111407585 0.077900442 13 1 -0.017418329 -0.056844078 -0.004934922 14 1 -0.004168669 -0.037977093 -0.046653256 ------------------------------------------------------------------- Cartesian Forces: Max 0.111407585 RMS 0.036474916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075574812 RMS 0.018829924 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.01182 0.01414 0.01756 0.01935 Eigenvalues --- 0.02732 0.03754 0.04625 0.05490 0.05661 Eigenvalues --- 0.06166 0.07712 0.08093 0.08925 0.10574 Eigenvalues --- 0.11824 0.12651 0.15960 0.16159 0.18255 Eigenvalues --- 0.20733 0.21653 0.23469 0.26693 0.29961 Eigenvalues --- 0.34568 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40609 0.46692 Eigenvalues --- 0.53879 RFO step: Lambda=-9.28956993D-02 EMin= 5.87505897D-03 Quartic linear search produced a step of 0.19569. Iteration 1 RMS(Cart)= 0.07820818 RMS(Int)= 0.02306229 Iteration 2 RMS(Cart)= 0.01306654 RMS(Int)= 0.02020205 Iteration 3 RMS(Cart)= 0.01052585 RMS(Int)= 0.02069743 Iteration 4 RMS(Cart)= 0.01169001 RMS(Int)= 0.02089094 Iteration 5 RMS(Cart)= 0.01241909 RMS(Int)= 0.02116186 Iteration 6 RMS(Cart)= 0.01266609 RMS(Int)= 0.02105540 Iteration 7 RMS(Cart)= 0.01281819 RMS(Int)= 0.02126008 Iteration 8 RMS(Cart)= 0.01287102 RMS(Int)= 0.02109169 Iteration 9 RMS(Cart)= 0.01290385 RMS(Int)= 0.02128115 Iteration 10 RMS(Cart)= 0.01291555 RMS(Int)= 0.02109978 Iteration 11 RMS(Cart)= 0.01292284 RMS(Int)= 0.02128582 Iteration 12 RMS(Cart)= 0.01292545 RMS(Int)= 0.02110159 Iteration 13 RMS(Cart)= 0.01292708 RMS(Int)= 0.02128686 Iteration 14 RMS(Cart)= 0.01292767 RMS(Int)= 0.02110200 Iteration 15 RMS(Cart)= 0.01292803 RMS(Int)= 0.02128710 Iteration 16 RMS(Cart)= 0.01292816 RMS(Int)= 0.02110209 Iteration 17 RMS(Cart)= 0.01292825 RMS(Int)= 0.02128715 Iteration 18 RMS(Cart)= 0.01292827 RMS(Int)= 0.02110211 Iteration 19 RMS(Cart)= 0.01292829 RMS(Int)= 0.02128716 Iteration 20 RMS(Cart)= 0.01292830 RMS(Int)= 0.02110212 Iteration 21 RMS(Cart)= 0.01292830 RMS(Int)= 0.02128717 Iteration 22 RMS(Cart)= 0.01292830 RMS(Int)= 0.02110212 Iteration 23 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 24 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 25 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 26 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 27 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 28 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 29 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 30 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 31 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 32 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 33 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 34 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 35 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 36 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 37 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 38 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 39 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 40 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 41 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 42 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 43 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 44 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 45 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 46 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 47 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 48 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 49 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 50 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 51 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 52 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 53 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 54 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 55 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 56 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 57 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 58 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 59 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 60 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 61 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 62 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 63 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 64 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 65 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 66 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 67 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 68 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 69 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 70 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 71 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 72 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 73 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 74 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 75 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 76 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 77 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 78 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 79 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 80 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 81 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 82 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 83 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 84 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 85 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 86 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 87 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 88 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 89 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 90 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 91 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 92 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 93 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 94 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 95 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 96 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 97 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration 98 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 Iteration 99 RMS(Cart)= 0.01292831 RMS(Int)= 0.02128717 Iteration100 RMS(Cart)= 0.01292831 RMS(Int)= 0.02110212 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07242344 RMS(Int)= 0.01820180 Iteration 2 RMS(Cart)= 0.01027657 RMS(Int)= 0.01545492 Iteration 3 RMS(Cart)= 0.00727266 RMS(Int)= 0.01575933 Iteration 4 RMS(Cart)= 0.00802662 RMS(Int)= 0.01583957 Iteration 5 RMS(Cart)= 0.00855583 RMS(Int)= 0.01604999 Iteration 6 RMS(Cart)= 0.00876415 RMS(Int)= 0.01595904 Iteration 7 RMS(Cart)= 0.00889932 RMS(Int)= 0.01612850 Iteration 8 RMS(Cart)= 0.00894817 RMS(Int)= 0.01598813 Iteration 9 RMS(Cart)= 0.00897964 RMS(Int)= 0.01614690 Iteration 10 RMS(Cart)= 0.00899100 RMS(Int)= 0.01599497 Iteration 11 RMS(Cart)= 0.00899832 RMS(Int)= 0.01615118 Iteration 12 RMS(Cart)= 0.00900097 RMS(Int)= 0.01599656 Iteration 13 RMS(Cart)= 0.00900267 RMS(Int)= 0.01615217 Iteration 14 RMS(Cart)= 0.00900329 RMS(Int)= 0.01599693 Iteration 15 RMS(Cart)= 0.00900368 RMS(Int)= 0.01615240 Iteration 16 RMS(Cart)= 0.00900383 RMS(Int)= 0.01599702 Iteration 17 RMS(Cart)= 0.00900392 RMS(Int)= 0.01615246 Iteration 18 RMS(Cart)= 0.00900395 RMS(Int)= 0.01599704 Iteration 19 RMS(Cart)= 0.00900397 RMS(Int)= 0.01615247 Iteration 20 RMS(Cart)= 0.00900398 RMS(Int)= 0.01599705 Iteration 21 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615247 Iteration 22 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 23 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615247 Iteration 24 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 25 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 26 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 27 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 28 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 29 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 30 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 31 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 32 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 33 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 34 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 35 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 36 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 37 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 38 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 39 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 40 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 41 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 42 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 43 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 44 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 45 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 46 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 47 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 48 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 49 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 50 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 51 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 52 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 53 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 54 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 55 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 56 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 57 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 58 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 59 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 60 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 61 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 62 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 63 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 64 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 65 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 66 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 67 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 68 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 69 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 70 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 71 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 72 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 73 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 74 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 75 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 76 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 77 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 78 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 79 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 80 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 81 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 82 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 83 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 84 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 85 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 86 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 87 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 88 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 89 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 90 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 91 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 92 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 93 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 94 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 95 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 96 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 97 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration 98 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 Iteration 99 RMS(Cart)= 0.00900399 RMS(Int)= 0.01615248 Iteration100 RMS(Cart)= 0.00900399 RMS(Int)= 0.01599705 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06682567 RMS(Int)= 0.01353507 Iteration 2 RMS(Cart)= 0.00756309 RMS(Int)= 0.01098495 Iteration 3 RMS(Cart)= 0.00383651 RMS(Int)= 0.01106159 Iteration 4 RMS(Cart)= 0.00404860 RMS(Int)= 0.01106026 Iteration 5 RMS(Cart)= 0.00425092 RMS(Int)= 0.01113215 Iteration 6 RMS(Cart)= 0.00437535 RMS(Int)= 0.01110522 Iteration 7 RMS(Cart)= 0.00448234 RMS(Int)= 0.01117231 Iteration 8 RMS(Cart)= 0.00454302 RMS(Int)= 0.01112827 Iteration 9 RMS(Cart)= 0.00459379 RMS(Int)= 0.01119202 Iteration 10 RMS(Cart)= 0.00462146 RMS(Int)= 0.01113903 Iteration 11 RMS(Cart)= 0.00464432 RMS(Int)= 0.01120102 Iteration 12 RMS(Cart)= 0.00465655 RMS(Int)= 0.01114384 Iteration 13 RMS(Cart)= 0.00466659 RMS(Int)= 0.01120501 Iteration 14 RMS(Cart)= 0.00467192 RMS(Int)= 0.01114595 Iteration 15 RMS(Cart)= 0.00467629 RMS(Int)= 0.01120675 Iteration 16 RMS(Cart)= 0.00467860 RMS(Int)= 0.01114686 Iteration 17 RMS(Cart)= 0.00468049 RMS(Int)= 0.01120750 Iteration 18 RMS(Cart)= 0.00468148 RMS(Int)= 0.01114726 Iteration 19 RMS(Cart)= 0.00468230 RMS(Int)= 0.01120782 Iteration 20 RMS(Cart)= 0.00468273 RMS(Int)= 0.01114743 Iteration 21 RMS(Cart)= 0.00468308 RMS(Int)= 0.01120796 Iteration 22 RMS(Cart)= 0.00468327 RMS(Int)= 0.01114750 Iteration 23 RMS(Cart)= 0.00468342 RMS(Int)= 0.01120803 Iteration 24 RMS(Cart)= 0.00468350 RMS(Int)= 0.01114753 Iteration 25 RMS(Cart)= 0.00468357 RMS(Int)= 0.01120805 Iteration 26 RMS(Cart)= 0.00468360 RMS(Int)= 0.01114755 Iteration 27 RMS(Cart)= 0.00468363 RMS(Int)= 0.01120806 Iteration 28 RMS(Cart)= 0.00468365 RMS(Int)= 0.01114755 Iteration 29 RMS(Cart)= 0.00468366 RMS(Int)= 0.01120807 Iteration 30 RMS(Cart)= 0.00468366 RMS(Int)= 0.01114755 Iteration 31 RMS(Cart)= 0.00468367 RMS(Int)= 0.01120807 Iteration 32 RMS(Cart)= 0.00468367 RMS(Int)= 0.01114755 Iteration 33 RMS(Cart)= 0.00468367 RMS(Int)= 0.01120807 Iteration 34 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 35 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 36 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 37 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 38 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 39 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 40 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 41 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 42 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 43 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 44 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 45 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 46 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 47 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 48 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 49 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 50 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 51 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 52 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 53 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 54 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 55 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 56 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 57 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 58 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 59 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 60 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 61 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 62 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 63 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 64 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 65 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 66 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 67 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 68 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 69 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 70 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 71 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 72 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 73 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 74 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 75 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 76 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 77 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 78 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 79 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 80 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 81 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 82 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 83 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 84 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 85 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 86 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 87 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 88 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 89 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 90 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 91 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 92 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 93 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 94 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 95 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 96 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 97 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration 98 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 Iteration 99 RMS(Cart)= 0.00468368 RMS(Int)= 0.01120807 Iteration100 RMS(Cart)= 0.00468368 RMS(Int)= 0.01114756 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06098813 RMS(Int)= 0.00940169 Iteration 2 RMS(Cart)= 0.00542054 RMS(Int)= 0.00716595 Iteration 3 RMS(Cart)= 0.00120237 RMS(Int)= 0.00714845 Iteration 4 RMS(Cart)= 0.00092390 RMS(Int)= 0.00713539 Iteration 5 RMS(Cart)= 0.00070882 RMS(Int)= 0.00712923 Iteration 6 RMS(Cart)= 0.00055663 RMS(Int)= 0.00712490 Iteration 7 RMS(Cart)= 0.00043335 RMS(Int)= 0.00712260 Iteration 8 RMS(Cart)= 0.00034155 RMS(Int)= 0.00712104 Iteration 9 RMS(Cart)= 0.00026765 RMS(Int)= 0.00712016 Iteration 10 RMS(Cart)= 0.00021120 RMS(Int)= 0.00711958 Iteration 11 RMS(Cart)= 0.00016604 RMS(Int)= 0.00711924 Iteration 12 RMS(Cart)= 0.00013107 RMS(Int)= 0.00711902 Iteration 13 RMS(Cart)= 0.00010322 RMS(Int)= 0.00711888 Iteration 14 RMS(Cart)= 0.00008149 RMS(Int)= 0.00711880 Iteration 15 RMS(Cart)= 0.00006423 RMS(Int)= 0.00711875 Iteration 16 RMS(Cart)= 0.00005071 RMS(Int)= 0.00711871 Iteration 17 RMS(Cart)= 0.00004000 RMS(Int)= 0.00711869 Iteration 18 RMS(Cart)= 0.00003157 RMS(Int)= 0.00711868 Iteration 19 RMS(Cart)= 0.00002491 RMS(Int)= 0.00711867 Iteration 20 RMS(Cart)= 0.00001967 RMS(Int)= 0.00711867 Iteration 21 RMS(Cart)= 0.00001552 RMS(Int)= 0.00711867 Iteration 22 RMS(Cart)= 0.00001225 RMS(Int)= 0.00711866 Iteration 23 RMS(Cart)= 0.00000967 RMS(Int)= 0.00711866 Iteration 24 RMS(Cart)= 0.00000763 RMS(Int)= 0.00711866 Iteration 25 RMS(Cart)= 0.00000602 RMS(Int)= 0.00711866 Iteration 26 RMS(Cart)= 0.00000476 RMS(Int)= 0.00711866 Iteration 27 RMS(Cart)= 0.00000375 RMS(Int)= 0.00711866 Iteration 28 RMS(Cart)= 0.00000296 RMS(Int)= 0.00711866 Iteration 29 RMS(Cart)= 0.00000234 RMS(Int)= 0.00711866 Iteration 30 RMS(Cart)= 0.00000185 RMS(Int)= 0.00711866 Iteration 31 RMS(Cart)= 0.00000146 RMS(Int)= 0.00711866 Iteration 32 RMS(Cart)= 0.00000115 RMS(Int)= 0.00711866 Iteration 33 RMS(Cart)= 0.00000091 RMS(Int)= 0.00711866 ITry= 4 IFail=0 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00084 0.00146 0.00154 0.00254 2.03573 R2 2.70713 -0.03307 -0.03515 -0.09637 -0.10316 2.60397 R3 2.76327 -0.03838 0.02014 -0.06439 -0.02555 2.73772 R4 2.03430 -0.00225 0.00160 -0.00474 -0.00172 2.03259 R5 2.79676 -0.05468 0.02972 -0.08867 -0.03219 2.76456 R6 2.07098 -0.00277 0.00639 -0.00594 0.00223 2.07320 R7 2.96918 -0.07557 0.00375 -0.19387 -0.13228 2.83690 R8 2.07703 -0.01313 0.00718 -0.02720 -0.01186 2.06517 R9 3.12198 -0.06734 0.03830 -0.15561 -0.07002 3.05196 R10 2.08837 -0.00813 0.00866 -0.01701 -0.00325 2.08512 R11 2.08775 -0.00731 0.00858 -0.01530 -0.00214 2.08561 R12 3.20198 0.00470 0.04719 0.01254 0.05650 3.25848 R13 2.17845 -0.02728 0.02041 -0.05694 -0.01945 2.15900 R14 2.18574 -0.02859 0.02136 -0.05965 -0.02039 2.16535 A1 2.04666 0.00410 -0.00910 0.01727 0.00296 2.04962 A2 2.16635 -0.00659 0.00651 -0.02105 -0.00824 2.15810 A3 2.07011 0.00252 0.00258 0.00389 0.00532 2.07543 A4 2.08431 -0.00132 -0.00658 0.00155 -0.00586 2.07845 A5 1.97767 0.01296 -0.00455 0.03241 0.01875 1.99642 A6 2.21893 -0.01138 0.01085 -0.03285 -0.01250 2.20643 A7 1.89113 0.01127 0.00196 0.06753 0.04706 1.93820 A8 2.11733 -0.01610 0.02638 -0.03856 -0.00332 2.11402 A9 1.91708 0.00961 0.00168 0.04985 0.03349 1.95056 A10 1.92875 0.00882 -0.00232 0.06059 0.03676 1.96551 A11 1.96798 -0.00913 0.02704 -0.01697 0.01380 1.98179 A12 1.98176 0.00939 0.00662 0.04392 0.03389 2.01565 A13 1.89255 0.00056 -0.00364 0.01510 0.00670 1.89925 A14 1.99772 -0.00354 0.00318 -0.01420 -0.00648 1.99124 A15 1.78613 0.01219 0.00016 0.04709 0.03344 1.81956 A16 1.87624 0.00426 -0.00208 0.01233 0.00639 1.88263 A17 2.06093 -0.00576 0.01032 -0.02558 -0.00854 2.05239 A18 1.85485 -0.00818 -0.00734 -0.03675 -0.03269 1.82216 A19 1.99497 -0.01016 -0.03071 -0.03812 -0.05585 1.93912 A20 1.61155 0.00272 0.02113 0.03869 0.03898 1.65053 A21 1.44683 0.01706 0.00829 0.10972 0.07827 1.52510 A22 1.44197 0.01035 -0.00184 0.04918 0.04771 1.48967 A23 1.57048 0.00866 0.01633 0.04656 0.06431 1.63479 A24 2.94423 0.03686 0.05204 0.22421 0.16291 3.10714 D1 -0.00655 -0.00128 0.00279 -0.00047 0.00227 -0.00428 D2 3.06770 0.00203 -0.00186 0.01462 0.00786 3.07556 D3 -3.13594 -0.00433 0.00426 -0.00975 -0.00230 -3.13824 D4 -0.06169 -0.00102 -0.00038 0.00534 0.00329 -0.05840 D5 1.86013 -0.01456 -0.02633 -0.13093 -0.11873 1.74141 D6 -2.18301 -0.00320 -0.00231 -0.02197 -0.01760 -2.20061 D7 -1.29456 -0.01120 -0.02796 -0.12067 -0.11376 -1.40832 D8 0.94549 0.00016 -0.00394 -0.01170 -0.01264 0.93285 D9 1.44953 0.00559 0.02738 0.07576 0.08155 1.53108 D10 -0.78931 -0.00705 0.00168 -0.02018 -0.01199 -0.80130 D11 -1.76565 0.00979 0.02177 0.09415 0.08806 -1.67758 D12 2.27870 -0.00284 -0.00393 -0.00179 -0.00548 2.27322 D13 -2.90978 0.00009 -0.00236 -0.00500 -0.00663 -2.91641 D14 1.27915 -0.00346 0.00082 -0.02236 -0.01537 1.26379 D15 -0.71921 0.00053 0.00797 -0.00064 0.00648 -0.71274 D16 -0.68123 0.01207 0.02242 0.11229 0.10096 -0.58027 D17 -2.77548 0.00853 0.02559 0.09493 0.09223 -2.68325 D18 1.50934 0.01251 0.03275 0.11666 0.11407 1.62341 D19 0.90977 -0.00211 -0.01282 -0.01599 -0.02195 0.88782 D20 -0.53805 -0.01485 -0.02559 -0.08793 -0.08860 -0.62665 D21 2.42392 0.01685 0.01785 0.09172 0.08569 2.50961 D22 -1.30109 -0.01444 -0.03400 -0.12239 -0.11943 -1.42052 D23 -2.74891 -0.02717 -0.04677 -0.19433 -0.18608 -2.93499 D24 0.21306 0.00452 -0.00333 -0.01468 -0.01178 0.20128 D25 -0.15666 0.00239 0.00420 0.01441 0.01358 -0.14308 D26 1.40072 0.01148 0.03297 0.08466 0.08130 1.48202 D27 -1.59122 -0.02093 -0.01937 -0.12977 -0.09832 -1.68954 D28 1.91891 0.00887 0.00522 0.05386 0.04203 1.96093 D29 -2.80690 0.01795 0.03399 0.12411 0.10975 -2.69715 D30 0.48434 -0.01446 -0.01835 -0.09032 -0.06987 0.41447 D31 -2.25731 0.00417 0.00371 0.02402 0.01981 -2.23750 D32 -0.69993 0.01325 0.03248 0.09426 0.08754 -0.61240 D33 2.59131 -0.01916 -0.01986 -0.12016 -0.09209 2.49922 Item Value Threshold Converged? Maximum Force 0.075575 0.000450 NO RMS Force 0.018830 0.000300 NO Maximum Displacement 0.211280 0.001800 NO RMS Displacement 0.060902 0.001200 NO Predicted change in Energy=-5.058890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066969 1.439930 -0.124880 2 1 0 0.216195 2.438325 -0.500960 3 6 0 -1.221208 0.950746 -0.116092 4 1 0 -2.019999 1.574888 -0.475664 5 6 0 1.140556 0.594548 0.356351 6 1 0 1.191668 0.607937 1.452171 7 6 0 -1.336488 -0.439230 0.325362 8 1 0 -1.441776 -0.528501 1.409448 9 6 0 1.346176 -0.787130 -0.193514 10 1 0 2.050508 -1.329249 0.460327 11 1 0 1.752269 -0.807817 -1.219538 12 6 0 -0.248796 -1.423238 -0.350633 13 1 0 -0.261137 -0.891577 -1.361811 14 1 0 -0.205556 -1.977751 0.651178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077264 0.000000 3 C 1.377961 2.104077 0.000000 4 H 2.120542 2.397233 1.075599 0.000000 5 C 1.448739 2.233594 2.434750 3.412100 0.000000 6 H 2.108139 2.848963 2.898092 3.868636 1.097092 7 C 2.388232 3.372529 1.462943 2.272773 2.684288 8 H 2.916367 3.898793 2.136374 2.883095 3.006442 9 C 2.569217 3.431463 3.101236 4.121877 1.501221 10 H 3.456190 4.299232 4.029238 5.087152 2.130685 11 H 3.015108 3.662420 3.626527 4.523344 2.196417 12 C 2.889361 3.892363 2.576120 3.484473 2.549821 13 H 2.659619 3.472342 2.422335 3.156311 2.669343 14 H 3.515264 4.583342 3.193172 4.145265 2.918161 6 7 8 9 10 6 H 0.000000 7 C 2.959363 0.000000 8 H 2.868509 1.092839 0.000000 9 C 2.162952 2.754443 3.226307 0.000000 10 H 2.339669 3.504582 3.706491 1.103397 0.000000 11 H 3.075168 3.473181 4.146264 1.103659 1.784035 12 C 3.074201 1.615028 2.306868 1.724314 2.439936 13 H 3.503951 2.051231 3.034075 1.989794 2.975810 14 H 3.046245 1.937063 2.050253 2.130483 2.355166 11 12 13 14 11 H 0.000000 12 C 2.266716 0.000000 13 H 2.020163 1.142496 0.000000 14 H 2.949814 1.145853 2.288010 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 -0.926721 1.067837 -0.150394 2 1 0 -1.502246 1.887989 -0.546144 3 6 0 -1.514327 -0.178557 -0.150691 4 1 0 -2.512674 -0.285871 -0.536307 5 6 0 0.419655 1.207360 0.365987 6 1 0 0.418092 1.258189 1.461900 7 6 0 -0.644363 -1.256604 0.319607 8 1 0 -0.686901 -1.388306 1.403648 9 6 0 1.541027 0.352928 -0.149894 10 1 0 2.406688 0.455218 0.526607 11 1 0 1.874767 0.614652 -1.168806 12 6 0 0.839039 -1.213076 -0.317527 13 1 0 0.488002 -0.844296 -1.340303 14 1 0 1.228415 -1.576897 0.696870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3655471 4.3645768 2.7617964 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 132.5705117374 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004957 -0.002421 -0.007784 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.269190099732 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0139 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 0.024888822 -0.012887946 -0.008141635 2 1 0.006122870 0.006813912 0.009625382 3 6 -0.001757379 -0.049850566 -0.004351486 4 1 -0.007338126 -0.001378685 0.007956044 5 6 -0.030205760 -0.038210351 -0.011033361 6 1 0.023215706 0.014287024 -0.003670822 7 6 0.064206223 0.016910383 -0.024404298 8 1 -0.021379191 -0.012091129 -0.013179464 9 6 0.003148077 0.061727960 0.018924935 10 1 -0.010118334 -0.007170901 -0.004251047 11 1 -0.004761847 -0.001806521 0.003551129 12 6 -0.035356855 0.109411107 0.077382968 13 1 -0.010879595 -0.054401452 -0.000028522 14 1 0.000215390 -0.031352834 -0.048379825 ------------------------------------------------------------------- Cartesian Forces: Max 0.109411107 RMS 0.031879832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063877472 RMS 0.015909057 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= -5.61D-02 DEPred=-5.06D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 8.4853D-01 1.5939D+00 Trust test= 1.11D+00 RLast= 5.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.01151 0.01189 0.01685 0.01757 Eigenvalues --- 0.02512 0.02814 0.04126 0.04479 0.05690 Eigenvalues --- 0.06217 0.07781 0.08189 0.10732 0.11857 Eigenvalues --- 0.12189 0.13015 0.15969 0.16183 0.17850 Eigenvalues --- 0.20483 0.22402 0.25137 0.28209 0.31643 Eigenvalues --- 0.36442 0.36937 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37277 0.41165 0.46652 Eigenvalues --- 0.54680 RFO step: Lambda=-5.79096583D-02 EMin= 5.79691639D-03 Quartic linear search produced a step of 0.68516. Iteration 1 RMS(Cart)= 0.08386707 RMS(Int)= 0.05218511 Iteration 2 RMS(Cart)= 0.02149191 RMS(Int)= 0.04894905 Iteration 3 RMS(Cart)= 0.00445420 RMS(Int)= 0.04928115 Iteration 4 RMS(Cart)= 0.00133481 RMS(Int)= 0.04937502 Iteration 5 RMS(Cart)= 0.00045767 RMS(Int)= 0.04942055 Iteration 6 RMS(Cart)= 0.00013476 RMS(Int)= 0.04943210 Iteration 7 RMS(Cart)= 0.00004616 RMS(Int)= 0.04943719 Iteration 8 RMS(Cart)= 0.00001348 RMS(Int)= 0.04943851 Iteration 9 RMS(Cart)= 0.00000465 RMS(Int)= 0.04943907 Iteration 10 RMS(Cart)= 0.00000135 RMS(Int)= 0.04943922 Iteration 11 RMS(Cart)= 0.00000047 RMS(Int)= 0.04943928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03573 0.00380 0.00174 0.00836 0.01010 2.04583 R2 2.60397 0.01566 -0.07068 0.04827 -0.02104 2.58293 R3 2.73772 -0.02488 -0.01751 -0.05809 -0.07400 2.66372 R4 2.03259 0.00199 -0.00118 0.00402 0.00285 2.03543 R5 2.76456 -0.03805 -0.02206 -0.09077 -0.11319 2.65137 R6 2.07320 -0.00241 0.00153 -0.00672 -0.00520 2.06801 R7 2.83690 -0.04732 -0.09063 -0.13722 -0.22725 2.60965 R8 2.06517 -0.01003 -0.00813 -0.02629 -0.03442 2.03075 R9 3.05196 -0.06388 -0.04797 -0.18561 -0.23499 2.81697 R10 2.08512 -0.00545 -0.00223 -0.01479 -0.01702 2.06810 R11 2.08561 -0.00502 -0.00146 -0.01344 -0.01490 2.07071 R12 3.25848 0.00419 0.03871 0.00135 0.03871 3.29719 R13 2.15900 -0.02517 -0.01333 -0.06719 -0.08051 2.07849 R14 2.16535 -0.02712 -0.01397 -0.07204 -0.08601 2.07934 A1 2.04962 0.00850 0.00203 0.03155 0.03242 2.08205 A2 2.15810 -0.00582 -0.00565 -0.02227 -0.02907 2.12903 A3 2.07543 -0.00267 0.00365 -0.00919 -0.00335 2.07208 A4 2.07845 0.00322 -0.00402 0.01435 0.01010 2.08855 A5 1.99642 0.00796 0.01285 0.02536 0.03836 2.03478 A6 2.20643 -0.01104 -0.00856 -0.03883 -0.04752 2.15891 A7 1.93820 0.00952 0.03225 0.01467 0.04722 1.98542 A8 2.11402 -0.01611 -0.00227 -0.06071 -0.06515 2.04886 A9 1.95056 0.00943 0.02294 0.03243 0.05491 2.00548 A10 1.96551 0.00749 0.02519 0.02068 0.04436 2.00987 A11 1.98179 -0.00598 0.00946 -0.02702 -0.02146 1.96033 A12 2.01565 0.00581 0.02322 0.01734 0.03814 2.05380 A13 1.89925 0.00311 0.00459 0.02073 0.02791 1.92716 A14 1.99124 -0.00197 -0.00444 -0.00421 -0.00685 1.98439 A15 1.81956 0.01094 0.02291 0.04398 0.06384 1.88340 A16 1.88263 0.00353 0.00438 0.01246 0.01386 1.89649 A17 2.05239 -0.00903 -0.00585 -0.03973 -0.04721 2.00518 A18 1.82216 -0.00725 -0.02240 -0.03625 -0.05790 1.76427 A19 1.93912 0.00091 -0.03827 0.00134 -0.02909 1.91003 A20 1.65053 0.00520 0.02671 0.06077 0.07089 1.72142 A21 1.52510 0.01692 0.05362 0.10958 0.14424 1.66934 A22 1.48967 0.01828 0.03269 0.12852 0.12824 1.61791 A23 1.63479 0.01677 0.04406 0.12095 0.13587 1.77067 A24 3.10714 -0.01475 0.11162 -0.11698 -0.39701 2.71013 D1 -0.00428 -0.00192 0.00156 -0.01002 -0.00795 -0.01223 D2 3.07556 -0.00013 0.00539 0.00286 0.00880 3.08436 D3 -3.13824 -0.00358 -0.00157 -0.02264 -0.02288 3.12206 D4 -0.05840 -0.00179 0.00225 -0.00975 -0.00612 -0.06453 D5 1.74141 -0.01430 -0.08135 -0.02390 -0.10500 1.63641 D6 -2.20061 -0.00554 -0.01206 -0.02168 -0.03294 -2.23355 D7 -1.40832 -0.01246 -0.07795 -0.01019 -0.08936 -1.49768 D8 0.93285 -0.00370 -0.00866 -0.00798 -0.01730 0.91555 D9 1.53108 0.00660 0.05587 0.00541 0.06257 1.59365 D10 -0.80130 -0.00351 -0.00822 -0.01402 -0.02007 -0.82137 D11 -1.67758 0.00922 0.06034 0.02187 0.08265 -1.59493 D12 2.27322 -0.00089 -0.00375 0.00243 0.00001 2.27323 D13 -2.91641 0.00157 -0.00454 0.00617 0.00030 -2.91611 D14 1.26379 -0.00388 -0.01053 -0.02191 -0.03349 1.23029 D15 -0.71274 -0.00083 0.00444 -0.00294 0.00126 -0.71147 D16 -0.58027 0.01032 0.06918 0.00081 0.06922 -0.51104 D17 -2.68325 0.00487 0.06319 -0.02726 0.03544 -2.64782 D18 1.62341 0.00792 0.07816 -0.00830 0.07019 1.69360 D19 0.88782 -0.00044 -0.01504 0.00640 -0.00883 0.87899 D20 -0.62665 -0.02210 -0.06071 -0.15486 -0.16942 -0.79607 D21 2.50961 0.02402 0.05871 0.17814 0.18920 2.69881 D22 -1.42052 -0.01143 -0.08183 -0.01438 -0.09573 -1.51625 D23 -2.93499 -0.03310 -0.12749 -0.17564 -0.25632 3.09188 D24 0.20128 0.01303 -0.00807 0.15736 0.10229 0.30357 D25 -0.14308 0.00174 0.00930 -0.00032 0.00853 -0.13455 D26 1.48202 0.01426 0.05571 0.11394 0.13108 1.61311 D27 -1.68954 -0.02292 -0.06736 -0.16451 -0.19469 -1.88423 D28 1.96093 0.00854 0.02879 0.03551 0.06261 2.02354 D29 -2.69715 0.02106 0.07520 0.14977 0.18516 -2.51199 D30 0.41447 -0.01612 -0.04787 -0.12868 -0.14061 0.27386 D31 -2.23750 0.00231 0.01357 0.00093 0.01578 -2.22172 D32 -0.61240 0.01483 0.05998 0.11519 0.13834 -0.47406 D33 2.49922 -0.02235 -0.06310 -0.16327 -0.18743 2.31179 Item Value Threshold Converged? Maximum Force 0.063877 0.000450 NO RMS Force 0.015909 0.000300 NO Maximum Displacement 0.268501 0.001800 NO RMS Displacement 0.097498 0.001200 NO Predicted change in Energy=-5.770478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119524 1.399980 -0.127570 2 1 0 0.283218 2.399362 -0.510296 3 6 0 -1.147022 0.886157 -0.119323 4 1 0 -1.966918 1.483257 -0.481810 5 6 0 1.174163 0.610301 0.373485 6 1 0 1.308327 0.689837 1.456656 7 6 0 -1.284359 -0.438478 0.322282 8 1 0 -1.473491 -0.552113 1.374014 9 6 0 1.310767 -0.665433 -0.137308 10 1 0 2.001369 -1.250929 0.477476 11 1 0 1.659648 -0.688999 -1.175791 12 6 0 -0.285255 -1.350449 -0.303982 13 1 0 -0.379792 -1.008796 -1.345181 14 1 0 -0.290798 -2.091816 0.509094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082608 0.000000 3 C 1.366829 2.118546 0.000000 4 H 2.117939 2.429645 1.077105 0.000000 5 C 1.409579 2.185313 2.388903 3.370456 0.000000 6 H 2.104121 2.800397 2.924208 3.887724 1.094343 7 C 2.356519 3.347211 1.403045 2.192148 2.673367 8 H 2.933107 3.917633 2.098870 2.798264 3.059793 9 C 2.384342 3.253912 2.906628 3.934307 1.380966 10 H 3.306771 4.153596 3.851710 4.913583 2.039426 11 H 2.799032 3.446072 3.387424 4.283957 2.079454 12 C 2.785647 3.798264 2.403987 3.299925 2.536415 13 H 2.744831 3.571016 2.383740 3.078101 2.826670 14 H 3.573002 4.641048 3.161701 4.070923 3.076676 6 7 8 9 10 6 H 0.000000 7 C 3.046624 0.000000 8 H 3.047586 1.074627 0.000000 9 C 2.092244 2.645262 3.170020 0.000000 10 H 2.281594 3.388240 3.656059 1.094393 0.000000 11 H 2.992389 3.312728 4.041881 1.095774 1.779279 12 C 3.130833 1.490674 2.205655 1.744796 2.418517 13 H 3.685837 1.980893 2.966270 2.105907 3.008427 14 H 3.345545 1.937934 2.125449 2.239959 2.441745 11 12 13 14 11 H 0.000000 12 C 2.231640 0.000000 13 H 2.071299 1.099891 0.000000 14 H 2.934446 1.100340 2.149230 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 -0.720676 1.158798 -0.159635 2 1 0 -1.181141 2.052685 -0.560854 3 6 0 -1.435427 -0.005872 -0.129671 4 1 0 -2.449057 -0.018803 -0.493734 5 6 0 0.595934 1.158711 0.343805 6 1 0 0.654869 1.323654 1.424039 7 6 0 -0.760884 -1.144736 0.335640 8 1 0 -0.847544 -1.327656 1.391032 9 6 0 1.463641 0.202932 -0.146743 10 1 0 2.365866 0.153478 0.470703 11 1 0 1.760274 0.370451 -1.188216 12 6 0 0.585529 -1.298405 -0.285381 13 1 0 0.308541 -1.100030 -1.331175 14 1 0 1.019486 -1.882342 0.540117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3808261 4.8815197 2.9398325 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 134.7639334010 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997779 0.007315 -0.008060 0.065717 Ang= 7.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.202270471260 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0103 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 0.012836679 0.027808613 -0.017274054 2 1 0.001384806 0.006614295 0.008463429 3 6 -0.022001347 0.004444821 -0.017602948 4 1 -0.007136171 0.004156457 0.006738674 5 6 -0.019513008 0.019335378 0.030075487 6 1 0.020395581 0.015954010 -0.000303174 7 6 0.037466834 -0.008885248 0.000465695 8 1 -0.023296247 -0.010705448 -0.000309418 9 6 0.024089461 -0.024401817 -0.011906651 10 1 -0.003920792 -0.014602856 -0.001363655 11 1 -0.001956531 -0.006529589 -0.005397653 12 6 -0.031436351 0.059155881 0.052940185 13 1 0.003192582 -0.042291016 -0.011572034 14 1 0.009894505 -0.030053481 -0.032953883 ------------------------------------------------------------------- Cartesian Forces: Max 0.059155881 RMS 0.021649151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054732025 RMS 0.011968908 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 DE= -6.69D-02 DEPred=-5.77D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 1.4270D+00 2.6045D+00 Trust test= 1.16D+00 RLast= 8.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.01134 0.01350 0.01702 0.01857 Eigenvalues --- 0.02402 0.03311 0.04190 0.04345 0.05779 Eigenvalues --- 0.06260 0.07830 0.08411 0.10408 0.11197 Eigenvalues --- 0.12303 0.13004 0.15986 0.16119 0.17456 Eigenvalues --- 0.20182 0.22205 0.26228 0.28806 0.29928 Eigenvalues --- 0.35340 0.36989 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37279 0.41662 0.46486 Eigenvalues --- 0.75276 RFO step: Lambda=-5.05863129D-02 EMin= 5.81273332D-03 Quartic linear search produced a step of 0.34970. Iteration 1 RMS(Cart)= 0.08268808 RMS(Int)= 0.00929893 Iteration 2 RMS(Cart)= 0.00779325 RMS(Int)= 0.00344133 Iteration 3 RMS(Cart)= 0.00009428 RMS(Int)= 0.00343990 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00343990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 0.00332 0.00353 0.00571 0.00924 2.05508 R2 2.58293 0.02929 -0.00736 0.04669 0.03971 2.62264 R3 2.66372 0.02127 -0.02588 0.01937 -0.00633 2.65738 R4 2.03543 0.00547 0.00100 0.00914 0.01014 2.04557 R5 2.65137 0.02687 -0.03958 0.02013 -0.01927 2.63210 R6 2.06801 0.00336 -0.00182 0.00565 0.00383 2.07184 R7 2.60965 0.05473 -0.07947 0.13766 0.05803 2.66767 R8 2.03075 0.00493 -0.01204 0.00403 -0.00800 2.02275 R9 2.81697 -0.00458 -0.08218 -0.05474 -0.13700 2.67996 R10 2.06810 0.00457 -0.00595 0.00426 -0.00169 2.06642 R11 2.07071 0.00463 -0.00521 0.00500 -0.00021 2.07050 R12 3.29719 0.01045 0.01354 0.01717 0.03033 3.32752 R13 2.07849 -0.00246 -0.02815 -0.02242 -0.05058 2.02792 R14 2.07934 -0.00415 -0.03008 -0.02697 -0.05705 2.02229 A1 2.08205 0.00695 0.01134 0.02764 0.03801 2.12005 A2 2.12903 0.00183 -0.01017 -0.00234 -0.01345 2.11559 A3 2.07208 -0.00879 -0.00117 -0.02536 -0.02474 2.04734 A4 2.08855 0.00265 0.00353 0.00792 0.01025 2.09880 A5 2.03478 -0.00017 0.01342 0.01400 0.02894 2.06372 A6 2.15891 -0.00245 -0.01662 -0.02043 -0.03825 2.12066 A7 1.98542 0.00215 0.01651 0.03362 0.04783 2.03325 A8 2.04886 -0.00209 -0.02278 -0.01043 -0.03550 2.01336 A9 2.00548 0.00497 0.01920 0.05174 0.06897 2.07445 A10 2.00987 -0.00090 0.01551 0.03429 0.04445 2.05433 A11 1.96033 0.01097 -0.00750 0.03684 0.02655 1.98688 A12 2.05380 -0.00012 0.01334 0.02154 0.02889 2.08269 A13 1.92716 0.00892 0.00976 0.06447 0.07520 2.00235 A14 1.98439 0.00354 -0.00239 0.02288 0.02073 2.00512 A15 1.88340 0.00049 0.02232 0.00904 0.03205 1.91545 A16 1.89649 0.00006 0.00485 0.00376 0.00149 1.89799 A17 2.00518 -0.00878 -0.01651 -0.05486 -0.07402 1.93116 A18 1.76427 -0.00562 -0.02025 -0.05624 -0.07759 1.68667 A19 1.91003 0.00222 -0.01017 -0.00698 -0.01620 1.89383 A20 1.72142 0.01157 0.02479 0.08881 0.11116 1.83258 A21 1.66934 0.01742 0.05044 0.15847 0.20436 1.87370 A22 1.61791 0.00020 0.04484 -0.04417 -0.00104 1.61687 A23 1.77067 0.00059 0.04752 -0.04072 0.00292 1.77359 A24 2.71013 -0.02699 -0.13884 -0.14196 -0.30145 2.40868 D1 -0.01223 -0.00321 -0.00278 -0.02003 -0.02284 -0.03507 D2 3.08436 -0.00261 0.00308 0.01496 0.01896 3.10333 D3 3.12206 -0.00361 -0.00800 -0.02922 -0.03721 3.08485 D4 -0.06453 -0.00301 -0.00214 0.00577 0.00459 -0.05994 D5 1.63641 -0.01577 -0.03672 -0.16712 -0.20355 1.43286 D6 -2.23355 -0.00730 -0.01152 -0.05056 -0.06145 -2.29499 D7 -1.49768 -0.01538 -0.03125 -0.15779 -0.18944 -1.68712 D8 0.91555 -0.00691 -0.00605 -0.04124 -0.04734 0.86821 D9 1.59365 0.00921 0.02188 0.09523 0.11868 1.71234 D10 -0.82137 -0.00238 -0.00702 -0.02142 -0.02869 -0.85006 D11 -1.59493 0.00998 0.02890 0.13263 0.16244 -1.43249 D12 2.27323 -0.00161 0.00000 0.01598 0.01507 2.28830 D13 -2.91611 0.00316 0.00010 0.02437 0.02299 -2.89312 D14 1.23029 -0.00622 -0.01171 -0.04579 -0.05910 1.17120 D15 -0.71147 -0.00156 0.00044 0.00494 0.00515 -0.70632 D16 -0.51104 0.01055 0.02421 0.13449 0.15867 -0.35237 D17 -2.64782 0.00117 0.01239 0.06433 0.07658 -2.57124 D18 1.69360 0.00583 0.02455 0.11506 0.14083 1.83443 D19 0.87899 0.00068 -0.00309 -0.00438 -0.00780 0.87119 D20 -0.79607 -0.00425 -0.05925 0.01160 -0.04398 -0.84005 D21 2.69881 0.00852 0.06616 0.01208 0.07645 2.77526 D22 -1.51625 -0.01105 -0.03348 -0.13021 -0.16476 -1.68101 D23 3.09188 -0.01598 -0.08964 -0.11422 -0.20094 2.89094 D24 0.30357 -0.00320 0.03577 -0.11375 -0.08051 0.22306 D25 -0.13455 0.00115 0.00298 0.00802 0.01099 -0.12357 D26 1.61311 0.01380 0.04584 0.08572 0.12694 1.74004 D27 -1.88423 -0.01875 -0.06808 -0.14741 -0.21074 -2.09497 D28 2.02354 0.00704 0.02189 0.06085 0.08000 2.10354 D29 -2.51199 0.01970 0.06475 0.13855 0.19595 -2.31603 D30 0.27386 -0.01286 -0.04917 -0.09458 -0.14172 0.13214 D31 -2.22172 -0.00033 0.00552 0.00568 0.01309 -2.20863 D32 -0.47406 0.01232 0.04838 0.08338 0.12904 -0.34502 D33 2.31179 -0.02023 -0.06555 -0.14974 -0.20863 2.10316 Item Value Threshold Converged? Maximum Force 0.054732 0.000450 NO RMS Force 0.011969 0.000300 NO Maximum Displacement 0.315949 0.001800 NO RMS Displacement 0.086535 0.001200 NO Predicted change in Energy=-4.263359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143006 1.446208 -0.118418 2 1 0 0.313615 2.456303 -0.483461 3 6 0 -1.123078 0.877787 -0.124566 4 1 0 -1.975943 1.449600 -0.467185 5 6 0 1.194747 0.672881 0.404343 6 1 0 1.463865 0.857030 1.451095 7 6 0 -1.257443 -0.436936 0.315298 8 1 0 -1.579162 -0.593756 1.324081 9 6 0 1.288371 -0.641489 -0.102102 10 1 0 1.938379 -1.307624 0.471916 11 1 0 1.561670 -0.709210 -1.160968 12 6 0 -0.322895 -1.333218 -0.263078 13 1 0 -0.358751 -1.130432 -1.316261 14 1 0 -0.257001 -2.185262 0.381050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087499 0.000000 3 C 1.387843 2.164394 0.000000 4 H 2.147462 2.501157 1.082468 0.000000 5 C 1.406227 2.178344 2.386219 3.378776 0.000000 6 H 2.134285 2.761024 3.029094 3.982865 1.096369 7 C 2.386545 3.387782 1.392849 2.165073 2.693112 8 H 3.034488 4.019038 2.114717 2.746156 3.185099 9 C 2.381303 3.269846 2.850226 3.893800 1.411673 10 H 3.339977 4.209483 3.808454 4.879150 2.116590 11 H 2.783046 3.469456 3.286420 4.201963 2.120143 12 C 2.821914 3.848919 2.355423 3.243193 2.602521 13 H 2.885422 3.743033 2.457087 3.161139 2.936967 14 H 3.687418 4.755744 3.223043 4.109317 3.205791 6 7 8 9 10 6 H 0.000000 7 C 3.220233 0.000000 8 H 3.373563 1.070392 0.000000 9 C 2.165359 2.587901 3.202971 0.000000 10 H 2.422743 3.316007 3.689022 1.093500 0.000000 11 H 3.047220 3.193883 4.006698 1.095662 1.779416 12 C 3.305766 1.418175 2.155014 1.760846 2.377862 13 H 3.863961 1.987603 2.957842 2.103867 2.916467 14 H 3.655396 2.015403 2.273831 2.237152 2.366051 11 12 13 14 11 H 0.000000 12 C 2.178802 0.000000 13 H 1.972197 1.073128 0.000000 14 H 2.804303 1.070150 2.000971 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 -0.924546 1.043610 -0.177996 2 1 0 -1.542475 1.846052 -0.574107 3 6 0 -1.380955 -0.266167 -0.130212 4 1 0 -2.383188 -0.506854 -0.460873 5 6 0 0.361200 1.297667 0.331696 6 1 0 0.414832 1.661629 1.364499 7 6 0 -0.516528 -1.248350 0.347399 8 1 0 -0.620948 -1.548988 1.369384 9 6 0 1.379558 0.443187 -0.143309 10 1 0 2.311611 0.481144 0.427287 11 1 0 1.613802 0.552540 -1.208038 12 6 0 0.775311 -1.208119 -0.236342 13 1 0 0.600626 -1.137387 -1.292791 14 1 0 1.441499 -1.719107 0.427215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1751218 5.0521499 2.9129773 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 134.5523103847 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995979 0.010456 -0.001383 -0.088961 Ang= 10.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.158898156480 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0081 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 0.005531832 0.013986474 -0.013219822 2 1 -0.003354094 0.002779323 0.009572548 3 6 -0.012509713 0.020341013 -0.017536629 4 1 -0.003101099 0.005437880 0.007964318 5 6 -0.012703951 -0.001637002 0.015524133 6 1 0.016080183 0.008896150 -0.009418398 7 6 0.005448262 0.006046165 0.017356429 8 1 -0.022969898 -0.007467663 0.001299114 9 6 0.013718620 -0.010198270 0.000312759 10 1 -0.002863539 -0.004678531 0.000709054 11 1 0.001977823 -0.000405359 -0.002833961 12 6 0.010325988 0.022937999 0.026934985 13 1 0.000750117 -0.029391057 -0.020538960 14 1 0.003669470 -0.026647121 -0.016125568 ------------------------------------------------------------------- Cartesian Forces: Max 0.029391057 RMS 0.013128600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035015296 RMS 0.009000523 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= -4.34D-02 DEPred=-4.26D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 2.4000D+00 2.4395D+00 Trust test= 1.02D+00 RLast= 8.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.01087 0.01266 0.01537 0.01705 Eigenvalues --- 0.02138 0.03295 0.03844 0.04256 0.05660 Eigenvalues --- 0.06170 0.07836 0.08736 0.10352 0.11584 Eigenvalues --- 0.13235 0.13576 0.15997 0.16113 0.16999 Eigenvalues --- 0.20073 0.22379 0.26992 0.29395 0.34660 Eigenvalues --- 0.35015 0.37136 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37274 0.39152 0.42914 0.46478 Eigenvalues --- 0.61449 RFO step: Lambda=-3.06822047D-02 EMin= 5.77506748D-03 Quartic linear search produced a step of 0.83221. Iteration 1 RMS(Cart)= 0.09849454 RMS(Int)= 0.02857946 Iteration 2 RMS(Cart)= 0.02250135 RMS(Int)= 0.00367910 Iteration 3 RMS(Cart)= 0.00058670 RMS(Int)= 0.00362142 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00362142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05508 -0.00116 0.00769 -0.00919 -0.00149 2.05358 R2 2.62264 0.01188 0.03305 -0.01214 0.02079 2.64343 R3 2.65738 0.01631 -0.00527 0.01252 0.00639 2.66378 R4 2.04557 0.00280 0.00843 0.00171 0.01015 2.05572 R5 2.63210 0.02953 -0.01603 0.04453 0.02920 2.66130 R6 2.07184 -0.00355 0.00319 -0.02029 -0.01710 2.05474 R7 2.66767 0.02100 0.04829 -0.04064 0.00741 2.67508 R8 2.02275 0.00922 -0.00666 0.02268 0.01602 2.03877 R9 2.67996 0.03502 -0.11402 0.13227 0.01852 2.69849 R10 2.06642 0.00152 -0.00140 -0.00537 -0.00678 2.05964 R11 2.07050 0.00326 -0.00018 0.00163 0.00146 2.07196 R12 3.32752 0.00844 0.02524 0.01905 0.04448 3.37199 R13 2.02792 0.01458 -0.04209 0.04632 0.00423 2.03215 R14 2.02229 0.01174 -0.04748 0.03683 -0.01065 2.01164 A1 2.12005 -0.00106 0.03163 -0.02328 0.00621 2.12626 A2 2.11559 0.00161 -0.01119 -0.00512 -0.01823 2.09736 A3 2.04734 -0.00057 -0.02059 0.02714 0.00791 2.05525 A4 2.09880 0.00132 0.00853 -0.00474 0.00065 2.09945 A5 2.06372 -0.00469 0.02408 -0.00421 0.02242 2.08614 A6 2.12066 0.00338 -0.03183 0.00909 -0.02590 2.09476 A7 2.03325 -0.00273 0.03980 0.00951 0.04067 2.07392 A8 2.01336 0.00858 -0.02954 0.05113 0.01451 2.02788 A9 2.07445 -0.00169 0.05740 -0.01582 0.03324 2.10769 A10 2.05433 -0.00182 0.03700 0.00440 0.03028 2.08461 A11 1.98688 0.00599 0.02210 0.01870 0.03462 2.02151 A12 2.08269 -0.00035 0.02405 0.01164 0.02341 2.10610 A13 2.00235 0.00185 0.06258 -0.00573 0.05676 2.05912 A14 2.00512 -0.00017 0.01725 -0.02344 -0.00565 1.99947 A15 1.91545 0.00195 0.02667 0.01352 0.04270 1.95815 A16 1.89799 0.00022 0.00124 0.00944 0.00245 1.90043 A17 1.93116 -0.00195 -0.06160 0.00472 -0.06051 1.87065 A18 1.68667 -0.00275 -0.06457 0.00381 -0.06247 1.62420 A19 1.89383 -0.00430 -0.01348 -0.00569 -0.01988 1.87395 A20 1.83258 0.00806 0.09251 0.01874 0.11076 1.94334 A21 1.87370 0.00843 0.17007 0.02605 0.19242 2.06612 A22 1.61687 0.00198 -0.00086 0.01441 0.01288 1.62975 A23 1.77359 0.00534 0.00243 0.03983 0.03255 1.80614 A24 2.40868 -0.01997 -0.25087 -0.08175 -0.33949 2.06919 D1 -0.03507 0.00070 -0.01900 0.02091 0.00220 -0.03287 D2 3.10333 0.00237 0.01578 0.06907 0.08628 -3.09358 D3 3.08485 -0.00085 -0.03097 -0.04479 -0.07577 3.00908 D4 -0.05994 0.00082 0.00382 0.00337 0.00830 -0.05163 D5 1.43286 -0.01065 -0.16940 -0.17304 -0.34231 1.09055 D6 -2.29499 -0.00450 -0.05114 -0.10616 -0.15549 -2.45048 D7 -1.68712 -0.00908 -0.15766 -0.10727 -0.26599 -1.95312 D8 0.86821 -0.00292 -0.03939 -0.04040 -0.07918 0.78903 D9 1.71234 0.00977 0.09877 0.13174 0.23343 1.94576 D10 -0.85006 0.00359 -0.02387 0.07120 0.04704 -0.80302 D11 -1.43249 0.01146 0.13518 0.18051 0.31732 -1.11517 D12 2.28830 0.00528 0.01254 0.11996 0.13093 2.41923 D13 -2.89312 0.00130 0.01913 0.03856 0.05546 -2.83766 D14 1.17120 -0.00058 -0.04918 0.05205 0.00148 1.17267 D15 -0.70632 0.00170 0.00429 0.05156 0.05569 -0.65064 D16 -0.35237 0.00736 0.13205 0.11679 0.24860 -0.10377 D17 -2.57124 0.00548 0.06373 0.13029 0.19461 -2.37662 D18 1.83443 0.00775 0.11720 0.12980 0.24882 2.08325 D19 0.87119 -0.00261 -0.00649 -0.05829 -0.06517 0.80602 D20 -0.84005 -0.00646 -0.03660 -0.07940 -0.11439 -0.95443 D21 2.77526 0.00549 0.06363 -0.00317 0.06460 2.83986 D22 -1.68101 -0.00842 -0.13712 -0.11736 -0.25656 -1.93757 D23 2.89094 -0.01227 -0.16722 -0.13847 -0.30578 2.58516 D24 0.22306 -0.00033 -0.06700 -0.06224 -0.12679 0.09627 D25 -0.12357 -0.00014 0.00914 -0.00125 0.00829 -0.11528 D26 1.74004 0.00853 0.10564 0.02310 0.12754 1.86758 D27 -2.09497 -0.01038 -0.17538 -0.04619 -0.21864 -2.31360 D28 2.10354 0.00229 0.06658 0.00497 0.06812 2.17166 D29 -2.31603 0.01095 0.16307 0.02932 0.18737 -2.12866 D30 0.13214 -0.00796 -0.11794 -0.03997 -0.15880 -0.02666 D31 -2.20863 0.00071 0.01090 0.01850 0.03170 -2.17693 D32 -0.34502 0.00938 0.10739 0.04285 0.15095 -0.19406 D33 2.10316 -0.00953 -0.17362 -0.02644 -0.19522 1.90794 Item Value Threshold Converged? Maximum Force 0.035015 0.000450 NO RMS Force 0.009001 0.000300 NO Maximum Displacement 0.431283 0.001800 NO RMS Displacement 0.117388 0.001200 NO Predicted change in Energy=-3.397921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152539 1.488347 -0.110788 2 1 0 0.310018 2.527588 -0.386675 3 6 0 -1.119745 0.907018 -0.121214 4 1 0 -1.992711 1.501965 -0.380752 5 6 0 1.222151 0.718159 0.388955 6 1 0 1.692090 1.017190 1.322766 7 6 0 -1.276629 -0.427301 0.301031 8 1 0 -1.805971 -0.634560 1.217985 9 6 0 1.288010 -0.623541 -0.057596 10 1 0 1.904205 -1.321409 0.509148 11 1 0 1.511912 -0.738213 -1.124782 12 6 0 -0.329152 -1.360068 -0.219884 13 1 0 -0.303518 -1.333059 -1.294606 14 1 0 -0.223819 -2.300234 0.268159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086708 0.000000 3 C 1.398843 2.177370 0.000000 4 H 2.162213 2.520813 1.087838 0.000000 5 C 1.409610 2.169706 2.404250 3.397372 0.000000 6 H 2.155756 2.667136 3.162852 4.088367 1.087321 7 C 2.425247 3.423705 1.408300 2.167871 2.750220 8 H 3.179329 4.129349 2.154256 2.674989 3.418576 9 C 2.398373 3.315777 2.853760 3.922415 1.415593 10 H 3.368588 4.261304 3.808874 4.893804 2.153946 11 H 2.798865 3.557360 3.261833 4.225442 2.120467 12 C 2.890916 3.943377 2.403009 3.314293 2.663879 13 H 3.093501 4.013149 2.657259 3.424305 3.060970 14 H 3.826041 4.901189 3.352725 4.243440 3.349047 6 7 8 9 10 6 H 0.000000 7 C 3.455979 0.000000 8 H 3.869843 1.078871 0.000000 9 C 2.181898 2.597017 3.346633 0.000000 10 H 2.485159 3.310657 3.839221 1.089915 0.000000 11 H 3.017349 3.147312 4.062961 1.096433 1.778690 12 C 3.480882 1.427978 2.185137 1.784382 2.349652 13 H 4.044349 2.076873 3.009715 2.136953 2.850913 14 H 3.973438 2.148807 2.485930 2.281018 2.354710 11 12 13 14 11 H 0.000000 12 C 2.143609 0.000000 13 H 1.917934 1.075367 0.000000 14 H 2.718999 1.064516 1.839569 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 -1.364476 0.401908 -0.188329 2 1 0 -2.346394 0.745517 -0.502504 3 6 0 -1.040415 -0.957906 -0.136842 4 1 0 -1.786507 -1.709541 -0.385401 5 6 0 -0.414394 1.322114 0.299081 6 1 0 -0.639835 1.877426 1.206313 7 6 0 0.227390 -1.351961 0.332946 8 1 0 0.305435 -1.874591 1.273547 9 6 0 0.925319 1.110646 -0.106326 10 1 0 1.715019 1.602862 0.461136 11 1 0 1.107597 1.265858 -1.176303 12 6 0 1.338581 -0.623211 -0.189833 13 1 0 1.343703 -0.635414 -1.265118 14 1 0 2.268956 -0.681662 0.324152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0679213 4.9350030 2.7887918 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 133.4420390949 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960662 0.003298 0.006049 -0.277635 Ang= 32.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.122831937706 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0063 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 0.021614977 -0.001250299 -0.001505173 2 1 -0.004394753 0.001605883 0.008048697 3 6 -0.015975781 -0.012793904 -0.004712629 4 1 0.000564373 0.003315490 0.008481752 5 6 -0.023523912 0.015315716 0.004915482 6 1 0.011881101 0.005956479 -0.009737928 7 6 0.007651189 0.020285729 0.003502540 8 1 -0.015160170 -0.004565287 -0.007310416 9 6 -0.011429277 -0.029340231 -0.004440600 10 1 0.000357190 0.000125117 0.003025746 11 1 0.006301035 0.002567138 -0.002735504 12 6 0.030505826 0.024765868 0.015329885 13 1 -0.004795390 -0.012241824 -0.013534257 14 1 -0.003596408 -0.013745876 0.000672406 ------------------------------------------------------------------- Cartesian Forces: Max 0.030505826 RMS 0.012309199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019442891 RMS 0.005635003 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= -3.61D-02 DEPred=-3.40D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 4.0363D+00 3.2205D+00 Trust test= 1.06D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00909 0.01057 0.01423 0.01617 Eigenvalues --- 0.01816 0.02872 0.03598 0.04410 0.05524 Eigenvalues --- 0.05921 0.07936 0.09238 0.10363 0.12208 Eigenvalues --- 0.14461 0.14683 0.15882 0.16156 0.17073 Eigenvalues --- 0.20255 0.22268 0.27746 0.29514 0.34391 Eigenvalues --- 0.35324 0.37177 0.37228 0.37230 0.37230 Eigenvalues --- 0.37272 0.37321 0.39760 0.40474 0.46689 Eigenvalues --- 0.62249 RFO step: Lambda=-2.57522447D-02 EMin= 5.52585088D-03 Quartic linear search produced a step of 0.86673. Iteration 1 RMS(Cart)= 0.10592424 RMS(Int)= 0.06275716 Iteration 2 RMS(Cart)= 0.04830239 RMS(Int)= 0.00564879 Iteration 3 RMS(Cart)= 0.00287007 RMS(Int)= 0.00459747 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00459747 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00459747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 -0.00114 -0.00130 -0.00548 -0.00677 2.04681 R2 2.64343 0.00995 0.01802 0.03621 0.05339 2.69682 R3 2.66378 -0.00885 0.00554 -0.04633 -0.04225 2.62152 R4 2.05572 -0.00066 0.00879 -0.00823 0.00057 2.05628 R5 2.66130 -0.00865 0.02531 -0.06158 -0.03566 2.62564 R6 2.05474 -0.00159 -0.01482 -0.00418 -0.01900 2.03574 R7 2.67508 0.01944 0.00642 0.08911 0.09505 2.77014 R8 2.03877 0.00210 0.01389 -0.00506 0.00883 2.04760 R9 2.69849 0.01381 0.01606 0.00685 0.02397 2.72246 R10 2.05964 0.00170 -0.00587 0.00093 -0.00494 2.05470 R11 2.07196 0.00368 0.00126 0.00620 0.00747 2.07943 R12 3.37199 -0.01144 0.03855 -0.09622 -0.05678 3.31522 R13 2.03215 0.01310 0.00367 0.02581 0.02948 2.06163 R14 2.01164 0.01209 -0.00923 0.02572 0.01649 2.02813 A1 2.12626 -0.00269 0.00538 -0.02729 -0.02370 2.10256 A2 2.09736 0.00224 -0.01580 0.00415 -0.01346 2.08389 A3 2.05525 0.00033 0.00686 0.02143 0.02647 2.08172 A4 2.09945 0.00013 0.00056 -0.00881 -0.01173 2.08772 A5 2.08614 -0.00276 0.01943 0.00349 0.02270 2.10884 A6 2.09476 0.00251 -0.02245 0.00313 -0.02270 2.07206 A7 2.07392 -0.00285 0.03525 0.00082 0.02267 2.09659 A8 2.02788 0.00641 0.01258 0.03285 0.03220 2.06008 A9 2.10769 -0.00234 0.02881 -0.01000 0.00498 2.11267 A10 2.08461 -0.00191 0.02625 0.00218 0.01473 2.09934 A11 2.02151 0.00503 0.03001 0.02113 0.04140 2.06291 A12 2.10610 -0.00180 0.02029 -0.00613 -0.00017 2.10594 A13 2.05912 -0.00081 0.04920 -0.02306 0.02563 2.08474 A14 1.99947 -0.00091 -0.00490 -0.02508 -0.02904 1.97042 A15 1.95815 -0.00503 0.03701 -0.02664 0.01232 1.97047 A16 1.90043 -0.00012 0.00212 -0.00041 -0.00083 1.89960 A17 1.87065 0.00512 -0.05244 0.03958 -0.01526 1.85539 A18 1.62420 0.00287 -0.05415 0.05669 0.00176 1.62596 A19 1.87395 0.00329 -0.01723 0.06667 0.04347 1.91742 A20 1.94334 0.00064 0.09600 -0.03900 0.05602 1.99936 A21 2.06612 -0.00259 0.16678 -0.07863 0.08165 2.14776 A22 1.62975 0.00202 0.01116 0.02111 0.02968 1.65944 A23 1.80614 0.00476 0.02821 0.02455 0.03844 1.84458 A24 2.06919 -0.00484 -0.29425 0.04970 -0.24139 1.82780 D1 -0.03287 0.00055 0.00191 -0.00001 0.00170 -0.03117 D2 -3.09358 0.00211 0.07478 0.03098 0.10573 -2.98786 D3 3.00908 -0.00078 -0.06567 -0.01936 -0.08505 2.92403 D4 -0.05163 0.00078 0.00720 0.01162 0.01897 -0.03266 D5 1.09055 -0.00782 -0.29669 -0.15926 -0.45722 0.63333 D6 -2.45048 -0.00517 -0.13477 -0.10049 -0.23393 -2.68441 D7 -1.95312 -0.00623 -0.23054 -0.13834 -0.37076 -2.32388 D8 0.78903 -0.00357 -0.06863 -0.07957 -0.14747 0.64156 D9 1.94576 0.00782 0.20232 0.12756 0.33268 2.27844 D10 -0.80302 0.00470 0.04077 0.08356 0.12387 -0.67915 D11 -1.11517 0.00948 0.27503 0.15902 0.43530 -0.67988 D12 2.41923 0.00636 0.11348 0.11502 0.22649 2.64571 D13 -2.83766 0.00164 0.04807 0.05968 0.10704 -2.73063 D14 1.17267 0.00365 0.00128 0.11161 0.11332 1.28599 D15 -0.65064 0.00354 0.04827 0.07110 0.11998 -0.53065 D16 -0.10377 0.00429 0.21547 0.12257 0.33689 0.23311 D17 -2.37662 0.00630 0.16868 0.17451 0.34317 -2.03345 D18 2.08325 0.00618 0.21566 0.13400 0.34983 2.43309 D19 0.80602 -0.00270 -0.05648 -0.06642 -0.12392 0.68211 D20 -0.95443 -0.00677 -0.09914 -0.10574 -0.20610 -1.16054 D21 2.83986 0.00436 0.05599 -0.03267 0.02942 2.86928 D22 -1.93757 -0.00586 -0.22237 -0.11310 -0.33719 -2.27476 D23 2.58516 -0.00993 -0.26503 -0.15243 -0.41938 2.16578 D24 0.09627 0.00120 -0.10989 -0.07936 -0.18386 -0.08759 D25 -0.11528 0.00034 0.00718 0.00208 0.00984 -0.10544 D26 1.86758 0.00243 0.11054 -0.01837 0.09352 1.96110 D27 -2.31360 -0.00102 -0.18950 0.04553 -0.14344 -2.45705 D28 2.17166 -0.00043 0.05904 -0.01676 0.04093 2.21260 D29 -2.12866 0.00166 0.16240 -0.03721 0.12461 -2.00405 D30 -0.02666 -0.00179 -0.13764 0.02669 -0.11235 -0.13901 D31 -2.17693 0.00135 0.02748 0.00964 0.03803 -2.13890 D32 -0.19406 0.00344 0.13083 -0.01081 0.12171 -0.07236 D33 1.90794 -0.00001 -0.16920 0.05309 -0.11526 1.79268 Item Value Threshold Converged? Maximum Force 0.019443 0.000450 NO RMS Force 0.005635 0.000300 NO Maximum Displacement 0.507945 0.001800 NO RMS Displacement 0.148596 0.001200 NO Predicted change in Energy=-2.800657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161244 1.522816 -0.072465 2 1 0 0.273104 2.591723 -0.206941 3 6 0 -1.132847 0.921766 -0.098187 4 1 0 -2.013990 1.547509 -0.224982 5 6 0 1.250005 0.771393 0.345179 6 1 0 1.950005 1.181411 1.053973 7 6 0 -1.305665 -0.411711 0.251794 8 1 0 -2.072945 -0.695084 0.962461 9 6 0 1.290383 -0.646851 -0.023328 10 1 0 1.880989 -1.337617 0.573539 11 1 0 1.524216 -0.806418 -1.086675 12 6 0 -0.305771 -1.360509 -0.167142 13 1 0 -0.247419 -1.511002 -1.246101 14 1 0 -0.221928 -2.345543 0.250618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083124 0.000000 3 C 1.427093 2.185700 0.000000 4 H 2.180715 2.514261 1.088138 0.000000 5 C 1.387250 2.138405 2.428409 3.403102 0.000000 6 H 2.141282 2.528019 3.301343 4.181270 1.077267 7 C 2.449360 3.423970 1.389429 2.137191 2.817784 8 H 3.313873 4.204111 2.150107 2.538252 3.684235 9 C 2.446389 3.399548 2.887595 3.971745 1.465893 10 H 3.399547 4.316730 3.826125 4.912479 2.213190 11 H 2.882992 3.726470 3.320197 4.336172 2.148228 12 C 2.922436 3.994599 2.428495 3.373118 2.688478 13 H 3.278487 4.264170 2.831969 3.676676 3.159711 14 H 3.900693 4.983072 3.409801 4.312022 3.448306 6 7 8 9 10 6 H 0.000000 7 C 3.712266 0.000000 8 H 4.440015 1.083543 0.000000 9 C 2.222211 2.621154 3.505150 0.000000 10 H 2.565362 3.334005 4.024637 1.087301 0.000000 11 H 2.952141 3.155237 4.141366 1.100385 1.779260 12 C 3.611233 1.440664 2.200386 1.754337 2.308907 13 H 4.167506 2.138227 2.979264 2.146338 2.805579 14 H 4.219251 2.216798 2.580116 2.290783 2.354242 11 12 13 14 11 H 0.000000 12 C 2.121652 0.000000 13 H 1.913255 1.090965 0.000000 14 H 2.684450 1.073241 1.713849 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 -1.446143 0.003738 -0.171764 2 1 0 -2.513676 0.011423 -0.354723 3 6 0 -0.727207 -1.228471 -0.134556 4 1 0 -1.262255 -2.167320 -0.262350 5 6 0 -0.818416 1.168223 0.245844 6 1 0 -1.323027 1.843994 0.916072 7 6 0 0.599437 -1.266659 0.276628 8 1 0 0.920419 -1.986119 1.020545 9 6 0 0.605126 1.332384 -0.063061 10 1 0 1.210617 1.999813 0.545333 11 1 0 0.790038 1.553751 -1.124969 12 6 0 1.469380 -0.192819 -0.130285 13 1 0 1.662230 -0.147343 -1.203107 14 1 0 2.422598 -0.006580 0.326371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0280827 4.8395687 2.6662481 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 132.5706273075 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989590 -0.002955 0.007252 -0.143704 Ang= -16.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.899116897303E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0046 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 0.028206787 -0.011121796 0.005732523 2 1 -0.004580938 0.002590465 0.004390682 3 6 -0.015991283 -0.025058858 0.004562986 4 1 0.002203352 0.003844303 0.005606008 5 6 -0.027705750 0.003448561 -0.008662713 6 1 0.010294239 0.001338597 -0.007832555 7 6 0.000949021 0.030596454 -0.001150045 8 1 -0.008001268 -0.004040926 -0.010136448 9 6 -0.042784547 -0.022744921 -0.002809935 10 1 0.002039890 0.004563556 0.004738993 11 1 0.011272799 0.006113928 -0.000648960 12 6 0.061393373 0.016462615 0.003069073 13 1 -0.010583524 -0.000732059 -0.008874765 14 1 -0.006712152 -0.005259917 0.012015154 ------------------------------------------------------------------- Cartesian Forces: Max 0.061393373 RMS 0.016275795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034007201 RMS 0.007173795 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 7 8 DE= -3.29D-02 DEPred=-2.80D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 5.0454D+00 3.9941D+00 Trust test= 1.18D+00 RLast= 1.33D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00603 0.01005 0.01453 0.01465 Eigenvalues --- 0.01668 0.02305 0.03472 0.04009 0.05553 Eigenvalues --- 0.05925 0.08370 0.09847 0.10830 0.12650 Eigenvalues --- 0.15401 0.15765 0.15786 0.16127 0.17083 Eigenvalues --- 0.20570 0.22274 0.27582 0.29667 0.34938 Eigenvalues --- 0.36848 0.37046 0.37183 0.37230 0.37230 Eigenvalues --- 0.37254 0.37549 0.37965 0.40634 0.47317 Eigenvalues --- 0.69713 RFO step: Lambda=-2.29013137D-02 EMin= 3.90495588D-03 Quartic linear search produced a step of 0.79910. Iteration 1 RMS(Cart)= 0.10652323 RMS(Int)= 0.06620184 Iteration 2 RMS(Cart)= 0.05062857 RMS(Int)= 0.00568919 Iteration 3 RMS(Cart)= 0.00325889 RMS(Int)= 0.00432048 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00432048 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00432048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04681 0.00154 -0.00541 0.00388 -0.00153 2.04528 R2 2.69682 0.00609 0.04266 0.03734 0.07958 2.77640 R3 2.62152 -0.02099 -0.03377 -0.03759 -0.07157 2.54995 R4 2.05628 -0.00023 0.00045 -0.00006 0.00039 2.05668 R5 2.62564 -0.02381 -0.02850 -0.03841 -0.06708 2.55856 R6 2.03574 0.00205 -0.01518 0.00671 -0.00847 2.02727 R7 2.77014 -0.00420 0.07596 0.01339 0.08857 2.85871 R8 2.04760 0.00007 0.00705 0.00321 0.01026 2.05786 R9 2.72246 0.01189 0.01916 0.05676 0.07712 2.79958 R10 2.05470 0.00081 -0.00395 0.00120 -0.00274 2.05196 R11 2.07943 0.00214 0.00597 0.00349 0.00946 2.08888 R12 3.31522 -0.03401 -0.04537 -0.14047 -0.18552 3.12969 R13 2.06163 0.00831 0.02356 0.01953 0.04309 2.10472 R14 2.02813 0.00898 0.01317 0.02256 0.03573 2.06386 A1 2.10256 -0.00351 -0.01894 -0.02210 -0.04018 2.06238 A2 2.08389 0.00390 -0.01076 0.02228 0.01105 2.09495 A3 2.08172 -0.00044 0.02115 0.00360 0.02102 2.10274 A4 2.08772 -0.00034 -0.00938 -0.00879 -0.01887 2.06885 A5 2.10884 -0.00520 0.01814 -0.01780 -0.00384 2.10500 A6 2.07206 0.00544 -0.01814 0.03086 0.01287 2.08493 A7 2.09659 -0.00035 0.01812 0.00898 0.01489 2.11148 A8 2.06008 0.00724 0.02573 0.03539 0.04575 2.10583 A9 2.11267 -0.00668 0.00398 -0.03943 -0.04729 2.06538 A10 2.09934 0.00028 0.01177 0.00467 0.00640 2.10574 A11 2.06291 0.00267 0.03308 0.01380 0.03404 2.09695 A12 2.10594 -0.00286 -0.00013 -0.01528 -0.02545 2.08049 A13 2.08474 -0.00487 0.02048 -0.04369 -0.02284 2.06190 A14 1.97042 -0.00406 -0.02321 -0.03581 -0.06007 1.91035 A15 1.97047 -0.00213 0.00984 -0.00683 0.00059 1.97106 A16 1.89960 0.00071 -0.00067 -0.00349 -0.00797 1.89163 A17 1.85539 0.00638 -0.01219 0.03955 0.02755 1.88294 A18 1.62596 0.00734 0.00140 0.08341 0.08657 1.71253 A19 1.91742 0.00307 0.03473 0.03972 0.06642 1.98384 A20 1.99936 -0.00523 0.04477 -0.05430 -0.01468 1.98468 A21 2.14776 -0.00768 0.06524 -0.06932 -0.01310 2.13466 A22 1.65944 0.00451 0.02372 0.02904 0.05054 1.70997 A23 1.84458 0.00491 0.03072 0.01493 0.03980 1.88438 A24 1.82780 0.00409 -0.19290 0.06790 -0.12598 1.70181 D1 -0.03117 0.00109 0.00136 0.00525 0.00459 -0.02657 D2 -2.98786 0.00116 0.08449 -0.02492 0.05651 -2.93135 D3 2.92403 0.00115 -0.06797 0.03087 -0.03825 2.88577 D4 -0.03266 0.00121 0.01516 0.00069 0.01366 -0.01900 D5 0.63333 -0.00408 -0.36537 -0.05088 -0.42117 0.21216 D6 -2.68441 -0.00342 -0.18693 -0.02374 -0.21077 -2.89518 D7 -2.32388 -0.00334 -0.29628 -0.07145 -0.37203 -2.69591 D8 0.64156 -0.00268 -0.11784 -0.04430 -0.16164 0.47993 D9 2.27844 0.00638 0.26584 0.09405 0.36049 2.63893 D10 -0.67915 0.00614 0.09898 0.07635 0.17247 -0.50669 D11 -0.67988 0.00703 0.34785 0.06821 0.41619 -0.26369 D12 2.64571 0.00680 0.18099 0.05051 0.22817 2.87388 D13 -2.73063 -0.00009 0.08553 0.02626 0.11489 -2.61574 D14 1.28599 0.00821 0.09055 0.11522 0.20635 1.49234 D15 -0.53065 0.00266 0.09588 0.03713 0.13476 -0.39589 D16 0.23311 0.00126 0.26921 0.05888 0.32610 0.55921 D17 -2.03345 0.00956 0.27423 0.14784 0.41756 -1.61590 D18 2.43309 0.00402 0.27955 0.06975 0.34597 2.77906 D19 0.68211 -0.00265 -0.09902 -0.05478 -0.15641 0.52569 D20 -1.16054 -0.00725 -0.16470 -0.08544 -0.25063 -1.41117 D21 2.86928 0.00099 0.02351 -0.05325 -0.03101 2.83827 D22 -2.27476 -0.00324 -0.26945 -0.07475 -0.34510 -2.61986 D23 2.16578 -0.00783 -0.33513 -0.10542 -0.43932 1.72646 D24 -0.08759 0.00040 -0.14692 -0.07322 -0.21970 -0.30728 D25 -0.10544 0.00055 0.00786 0.00963 0.01775 -0.08769 D26 1.96110 -0.00225 0.07473 -0.02521 0.05113 2.01223 D27 -2.45705 0.00438 -0.11463 0.05830 -0.05795 -2.51500 D28 2.21260 -0.00227 0.03271 -0.02094 0.01095 2.22354 D29 -2.00405 -0.00507 0.09958 -0.05578 0.04432 -1.95973 D30 -0.13901 0.00156 -0.08978 0.02773 -0.06475 -0.20377 D31 -2.13890 0.00201 0.03039 0.00990 0.04068 -2.09821 D32 -0.07236 -0.00079 0.09726 -0.02494 0.07406 0.00170 D33 1.79268 0.00584 -0.09210 0.05857 -0.03502 1.75766 Item Value Threshold Converged? Maximum Force 0.034007 0.000450 NO RMS Force 0.007174 0.000300 NO Maximum Displacement 0.650035 0.001800 NO RMS Displacement 0.148333 0.001200 NO Predicted change in Energy=-3.140087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168670 1.544946 -0.014272 2 1 0 0.240479 2.624851 -0.021621 3 6 0 -1.169144 0.938623 -0.048808 4 1 0 -2.037379 1.594844 -0.055030 5 6 0 1.250918 0.798205 0.288931 6 1 0 2.130263 1.245785 0.709989 7 6 0 -1.334247 -0.381749 0.201184 8 1 0 -2.263245 -0.753495 0.630867 9 6 0 1.268502 -0.686864 0.001330 10 1 0 1.858834 -1.327115 0.649909 11 1 0 1.590700 -0.855943 -1.042455 12 6 0 -0.249108 -1.339955 -0.113577 13 1 0 -0.209472 -1.635054 -1.186808 14 1 0 -0.216392 -2.345197 0.312106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082315 0.000000 3 C 1.469207 2.197987 0.000000 4 H 2.206990 2.500134 1.088346 0.000000 5 C 1.349375 2.110466 2.447547 3.400858 0.000000 6 H 2.112320 2.451196 3.399443 4.251627 1.072784 7 C 2.453025 3.401330 1.353933 2.113518 2.843073 8 H 3.407821 4.255302 2.126564 2.456860 3.856687 9 C 2.488141 3.467681 2.930331 4.017240 1.512764 10 H 3.398018 4.322969 3.845832 4.920900 2.239833 11 H 2.973819 3.870546 3.438683 4.488243 2.150406 12 C 2.916686 3.995978 2.458166 3.437206 2.642692 13 H 3.410313 4.439247 2.973184 3.880001 3.198639 14 H 3.922755 5.002148 3.438236 4.355996 3.469080 6 7 8 9 10 6 H 0.000000 7 C 3.861421 0.000000 8 H 4.827659 1.088972 0.000000 9 C 2.231583 2.628181 3.588035 0.000000 10 H 2.587875 3.360184 4.161843 1.085849 0.000000 11 H 2.789166 3.213536 4.202785 1.105390 1.777075 12 C 3.609116 1.481472 2.225957 1.656162 2.241985 13 H 4.167905 2.182295 2.880811 2.120175 2.783208 14 H 4.308161 2.262086 2.612419 2.247568 2.336058 11 12 13 14 11 H 0.000000 12 C 2.117068 0.000000 13 H 1.966843 1.113768 0.000000 14 H 2.705235 1.092148 1.658642 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 -1.363220 0.527997 -0.132903 2 1 0 -2.384691 0.880229 -0.195644 3 6 0 -1.129796 -0.922407 -0.112649 4 1 0 -1.990628 -1.587932 -0.135918 5 6 0 -0.371711 1.385334 0.187560 6 1 0 -0.589747 2.363794 0.569582 7 6 0 0.088274 -1.420221 0.206134 8 1 0 0.183111 -2.400526 0.670750 9 6 0 1.076605 1.004002 -0.025563 10 1 0 1.820878 1.425426 0.643412 11 1 0 1.369860 1.238330 -1.065264 12 6 0 1.311239 -0.634553 -0.079948 13 1 0 1.652791 -0.706712 -1.137593 14 1 0 2.270076 -0.853526 0.394888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9533466 4.9120555 2.5990684 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 132.2446299225 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983851 -0.004013 0.003858 0.178902 Ang= -20.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.597540390324E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005854618 -0.007588230 0.005869832 2 1 -0.003712087 0.003106765 -0.000164087 3 6 0.004325699 -0.002843153 0.008453503 4 1 0.003163444 0.003516515 0.000486843 5 6 -0.006175049 -0.020315947 -0.010548575 6 1 0.008696632 -0.000675824 -0.002426404 7 6 0.005393790 -0.000415543 -0.006148229 8 1 0.000333170 -0.003922987 -0.007084592 9 6 -0.044531185 -0.000618220 -0.002097865 10 1 0.003238294 0.005168458 0.006176710 11 1 0.011172812 0.005085641 0.000732264 12 6 0.045710778 0.010310891 -0.005055184 13 1 -0.013835376 0.005156673 -0.003087034 14 1 -0.007926304 0.004034961 0.014892818 ------------------------------------------------------------------- Cartesian Forces: Max 0.045710778 RMS 0.011963927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028781449 RMS 0.006259150 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 8 9 DE= -3.02D-02 DEPred=-3.14D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.35D+00 DXNew= 5.0454D+00 4.0627D+00 Trust test= 9.60D-01 RLast= 1.35D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00703 0.00950 0.01445 0.01546 Eigenvalues --- 0.01706 0.01928 0.03451 0.03642 0.05444 Eigenvalues --- 0.06058 0.08568 0.09487 0.10746 0.12579 Eigenvalues --- 0.15328 0.15512 0.15977 0.16102 0.17668 Eigenvalues --- 0.20976 0.21722 0.25128 0.29913 0.35665 Eigenvalues --- 0.35805 0.37163 0.37206 0.37230 0.37234 Eigenvalues --- 0.37288 0.37392 0.40058 0.43125 0.47773 Eigenvalues --- 0.64375 RFO step: Lambda=-1.68649832D-02 EMin= 5.28086853D-03 Quartic linear search produced a step of 0.50783. Iteration 1 RMS(Cart)= 0.09774432 RMS(Int)= 0.01811383 Iteration 2 RMS(Cart)= 0.01660750 RMS(Int)= 0.00317714 Iteration 3 RMS(Cart)= 0.00026284 RMS(Int)= 0.00316308 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00316308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04528 0.00285 -0.00078 0.00724 0.00646 2.05174 R2 2.77640 -0.01167 0.04041 -0.03674 0.00381 2.78020 R3 2.54995 -0.00156 -0.03635 0.02148 -0.01487 2.53508 R4 2.05668 -0.00041 0.00020 -0.00097 -0.00077 2.05590 R5 2.55856 -0.00649 -0.03406 0.01236 -0.02155 2.53701 R6 2.02727 0.00589 -0.00430 0.01921 0.01491 2.04218 R7 2.85871 -0.02070 0.04498 -0.02422 0.02019 2.87890 R8 2.05786 -0.00174 0.00521 -0.00113 0.00408 2.06194 R9 2.79958 -0.00934 0.03916 -0.02364 0.01605 2.81563 R10 2.05196 0.00240 -0.00139 0.01165 0.01026 2.06221 R11 2.08888 0.00179 0.00480 0.00845 0.01326 2.10214 R12 3.12969 -0.02878 -0.09421 -0.08538 -0.17978 2.94991 R13 2.10472 0.00112 0.02188 0.00892 0.03080 2.13552 R14 2.06386 0.00185 0.01814 0.01117 0.02932 2.09318 A1 2.06238 -0.00236 -0.02040 -0.01695 -0.03525 2.02713 A2 2.09495 0.00515 0.00561 0.03253 0.03977 2.13472 A3 2.10274 -0.00253 0.01068 -0.00318 0.00257 2.10531 A4 2.06885 -0.00210 -0.00958 -0.01756 -0.02568 2.04317 A5 2.10500 -0.00409 -0.00195 -0.00798 -0.01472 2.09028 A6 2.08493 0.00648 0.00654 0.03794 0.04665 2.13158 A7 2.11148 0.00305 0.00756 0.01451 0.02034 2.13183 A8 2.10583 0.00313 0.02323 0.02156 0.03647 2.14230 A9 2.06538 -0.00614 -0.02401 -0.03464 -0.05985 2.00553 A10 2.10574 0.00305 0.00325 0.01394 0.01574 2.12148 A11 2.09695 0.00199 0.01729 0.02109 0.03079 2.12774 A12 2.08049 -0.00504 -0.01292 -0.03497 -0.04933 2.03116 A13 2.06190 -0.00698 -0.01160 -0.05786 -0.06869 1.99321 A14 1.91035 -0.00452 -0.03051 -0.02234 -0.05489 1.85546 A15 1.97106 0.00198 0.00030 0.00693 0.00272 1.97378 A16 1.89163 0.00023 -0.00405 -0.00651 -0.02039 1.87124 A17 1.88294 0.00444 0.01399 0.03178 0.04678 1.92972 A18 1.71253 0.00738 0.04396 0.07065 0.11544 1.82797 A19 1.98384 0.00204 0.03373 0.01586 0.04530 2.02914 A20 1.98468 -0.00834 -0.00745 -0.06227 -0.07581 1.90887 A21 2.13466 -0.00976 -0.00665 -0.09307 -0.10316 2.03150 A22 1.70997 0.00774 0.02566 0.07117 0.09767 1.80765 A23 1.88438 0.00531 0.02021 0.02734 0.05024 1.93462 A24 1.70181 0.00689 -0.06398 0.08101 0.00744 1.70925 D1 -0.02657 0.00045 0.00233 0.00232 0.00345 -0.02313 D2 -2.93135 -0.00182 0.02869 -0.06200 -0.03417 -2.96552 D3 2.88577 0.00240 -0.01943 0.06713 0.04562 2.93139 D4 -0.01900 0.00014 0.00694 0.00281 0.00800 -0.01100 D5 0.21216 -0.00060 -0.21388 0.03657 -0.17980 0.03237 D6 -2.89518 -0.00177 -0.10704 -0.01250 -0.11929 -3.01447 D7 -2.69591 -0.00158 -0.18893 -0.02285 -0.21447 -2.91038 D8 0.47993 -0.00275 -0.08208 -0.07193 -0.15396 0.32597 D9 2.63893 0.00296 0.18307 0.04458 0.22783 2.86676 D10 -0.50669 0.00420 0.08758 0.06332 0.14839 -0.35829 D11 -0.26369 0.00184 0.21135 -0.01281 0.19848 -0.06521 D12 2.87388 0.00309 0.11587 0.00593 0.11904 2.99292 D13 -2.61574 -0.00009 0.05834 0.06909 0.13178 -2.48396 D14 1.49234 0.00919 0.10479 0.14429 0.24727 1.73961 D15 -0.39589 0.00186 0.06844 0.06851 0.13913 -0.25676 D16 0.55921 -0.00141 0.16560 0.02037 0.18686 0.74607 D17 -1.61590 0.00788 0.21205 0.09557 0.30235 -1.31355 D18 2.77906 0.00055 0.17569 0.01980 0.19421 2.97327 D19 0.52569 -0.00180 -0.07943 -0.04747 -0.12980 0.39589 D20 -1.41117 -0.00757 -0.12728 -0.10789 -0.23140 -1.64257 D21 2.83827 -0.00184 -0.01575 -0.09118 -0.11304 2.72523 D22 -2.61986 -0.00055 -0.17525 -0.02889 -0.20521 -2.82508 D23 1.72646 -0.00632 -0.22310 -0.08932 -0.30682 1.41964 D24 -0.30728 -0.00060 -0.11157 -0.07260 -0.18846 -0.49574 D25 -0.08769 0.00024 0.00901 -0.01093 -0.00205 -0.08974 D26 2.01223 -0.00410 0.02596 -0.03513 -0.00808 2.00414 D27 -2.51500 0.00712 -0.02943 0.08251 0.05306 -2.46193 D28 2.22354 -0.00379 0.00556 -0.05649 -0.05325 2.17029 D29 -1.95973 -0.00813 0.02251 -0.08070 -0.05929 -2.01902 D30 -0.20377 0.00309 -0.03288 0.03695 0.00186 -0.20191 D31 -2.09821 0.00075 0.02066 -0.02564 -0.00437 -2.10258 D32 0.00170 -0.00359 0.03761 -0.04985 -0.01041 -0.00870 D33 1.75766 0.00763 -0.01778 0.06780 0.05074 1.80841 Item Value Threshold Converged? Maximum Force 0.028781 0.000450 NO RMS Force 0.006259 0.000300 NO Maximum Displacement 0.468280 0.001800 NO RMS Displacement 0.105391 0.001200 NO Predicted change in Energy=-1.738420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156031 1.556217 0.044025 2 1 0 0.193084 2.640165 0.094065 3 6 0 -1.185983 0.954340 0.008910 4 1 0 -2.034511 1.633465 0.057855 5 6 0 1.242988 0.792262 0.229859 6 1 0 2.208657 1.214608 0.468522 7 6 0 -1.324898 -0.373352 0.151460 8 1 0 -2.290903 -0.824753 0.383064 9 6 0 1.239671 -0.714366 0.004135 10 1 0 1.838553 -1.275792 0.723180 11 1 0 1.689048 -0.880839 -0.999752 12 6 0 -0.197572 -1.314654 -0.099714 13 1 0 -0.252192 -1.689219 -1.164499 14 1 0 -0.252592 -2.296200 0.410634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085734 0.000000 3 C 1.471221 2.179698 0.000000 4 H 2.191948 2.444777 1.087937 0.000000 5 C 1.341506 2.129667 2.444379 3.388098 0.000000 6 H 2.123716 2.496991 3.435486 4.283523 1.080673 7 C 2.434735 3.374737 1.342530 2.130640 2.821142 8 H 3.430956 4.273098 2.127443 2.492857 3.889293 9 C 2.516230 3.515154 2.944215 4.029325 1.523446 10 H 3.363393 4.293958 3.825113 4.889485 2.207920 11 H 3.062491 3.978921 3.556836 4.615750 2.123718 12 C 2.896135 3.978788 2.477315 3.477151 2.573505 13 H 3.487123 4.530542 3.039286 3.963716 3.215205 14 H 3.891336 4.966542 3.405674 4.329198 3.436283 6 7 8 9 10 6 H 0.000000 7 C 3.886922 0.000000 8 H 4.940885 1.091132 0.000000 9 C 2.208060 2.591334 3.552566 0.000000 10 H 2.530597 3.338965 4.167916 1.091277 0.000000 11 H 2.610885 3.265992 4.213708 1.112404 1.773932 12 C 3.536947 1.489967 2.203432 1.561025 2.196468 13 H 4.141829 2.148011 2.701592 2.131126 2.847010 14 H 4.287992 2.216834 2.514086 2.212304 2.347724 11 12 13 14 11 H 0.000000 12 C 2.134853 0.000000 13 H 2.109272 1.130066 0.000000 14 H 2.786109 1.107662 1.688038 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 -1.220618 0.820792 -0.091304 2 1 0 -2.156797 1.370468 -0.106980 3 6 0 -1.330374 -0.646250 -0.076074 4 1 0 -2.333322 -1.067460 -0.059203 5 6 0 -0.040802 1.420155 0.128773 6 1 0 0.037380 2.478767 0.331457 7 6 0 -0.238034 -1.394022 0.147568 8 1 0 -0.313408 -2.448924 0.416024 9 6 0 1.290888 0.692573 -0.005823 10 1 0 2.034716 0.979381 0.739394 11 1 0 1.699338 0.970420 -1.002524 12 6 0 1.137636 -0.860024 -0.058296 13 1 0 1.491402 -1.126406 -1.097979 14 1 0 1.948511 -1.355591 0.510746 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0763694 4.9190861 2.6013341 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 132.5139498667 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993412 -0.000902 0.001699 0.114582 Ang= -13.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.418101292685E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007446975 -0.003590591 0.006507058 2 1 0.000665732 0.001018914 -0.001464727 3 6 0.006633157 0.002976997 0.009120469 4 1 0.000944282 0.000148327 -0.001364623 5 6 0.002950419 -0.015994144 -0.007831365 6 1 0.003164389 0.000601535 -0.000410910 7 6 -0.002028280 -0.005456596 -0.005634309 8 1 0.001489438 -0.000801761 -0.002691420 9 6 -0.017724537 0.015296740 -0.003147589 10 1 0.002164240 0.002427480 0.005316499 11 1 0.005692807 0.000643834 0.001690582 12 6 0.013535257 -0.010015237 -0.012081926 13 1 -0.007089805 0.005437074 0.002652698 14 1 -0.002950125 0.007307428 0.009339564 ------------------------------------------------------------------- Cartesian Forces: Max 0.017724537 RMS 0.006837437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016465323 RMS 0.003298308 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 9 10 DE= -1.79D-02 DEPred=-1.74D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-01 DXNew= 5.0454D+00 2.8158D+00 Trust test= 1.03D+00 RLast= 9.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00803 0.00948 0.01461 0.01564 Eigenvalues --- 0.01759 0.01887 0.03327 0.03629 0.04826 Eigenvalues --- 0.05975 0.07790 0.09677 0.11023 0.12794 Eigenvalues --- 0.15518 0.15828 0.15950 0.16062 0.18029 Eigenvalues --- 0.21484 0.22069 0.25531 0.30181 0.34387 Eigenvalues --- 0.36017 0.37169 0.37211 0.37232 0.37242 Eigenvalues --- 0.37275 0.37387 0.39601 0.40240 0.48095 Eigenvalues --- 0.63377 RFO step: Lambda=-6.33652668D-03 EMin= 5.45067172D-03 Quartic linear search produced a step of 0.50952. Iteration 1 RMS(Cart)= 0.07875026 RMS(Int)= 0.00620825 Iteration 2 RMS(Cart)= 0.00651125 RMS(Int)= 0.00220758 Iteration 3 RMS(Cart)= 0.00004296 RMS(Int)= 0.00220716 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00220716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 0.00097 0.00329 0.00145 0.00474 2.05648 R2 2.78020 -0.00523 0.00194 -0.00265 -0.00047 2.77973 R3 2.53508 0.00018 -0.00758 0.00985 0.00213 2.53720 R4 2.05590 -0.00071 -0.00039 -0.00148 -0.00188 2.05402 R5 2.53701 0.00094 -0.01098 0.01804 0.00745 2.54446 R6 2.04218 0.00297 0.00760 0.00730 0.01490 2.05708 R7 2.87890 -0.01647 0.01029 -0.03597 -0.02604 2.85286 R8 2.06194 -0.00156 0.00208 -0.00408 -0.00200 2.05994 R9 2.81563 -0.00483 0.00818 -0.01020 -0.00189 2.81373 R10 2.06221 0.00344 0.00523 0.01298 0.01821 2.08042 R11 2.10214 0.00068 0.00675 0.00165 0.00840 2.11054 R12 2.94991 -0.00424 -0.09160 0.04172 -0.05010 2.89981 R13 2.13552 -0.00396 0.01569 -0.01813 -0.00244 2.13308 R14 2.09318 -0.00203 0.01494 -0.01011 0.00483 2.09800 A1 2.02713 0.00075 -0.01796 0.02175 0.00387 2.03100 A2 2.13472 -0.00026 0.02026 -0.01289 0.00753 2.14225 A3 2.10531 -0.00024 0.00131 0.00658 0.00178 2.10709 A4 2.04317 -0.00054 -0.01309 0.00737 -0.00615 2.03702 A5 2.09028 -0.00004 -0.00750 0.02025 0.00704 2.09731 A6 2.13158 0.00091 0.02377 -0.00945 0.01402 2.14561 A7 2.13183 0.00111 0.01036 -0.00446 0.00754 2.13936 A8 2.14230 -0.00036 0.01858 -0.00436 0.00909 2.15139 A9 2.00553 -0.00062 -0.03049 0.01521 -0.01369 1.99184 A10 2.12148 0.00232 0.00802 0.00108 0.01032 2.13180 A11 2.12774 -0.00123 0.01569 0.00316 0.01465 2.14239 A12 2.03116 -0.00095 -0.02514 0.00081 -0.02312 2.00803 A13 1.99321 -0.00537 -0.03500 -0.03480 -0.06891 1.92430 A14 1.85546 -0.00202 -0.02797 0.02128 -0.00858 1.84687 A15 1.97378 0.00444 0.00139 0.03184 0.02821 2.00199 A16 1.87124 -0.00020 -0.01039 -0.00854 -0.02486 1.84638 A17 1.92972 0.00120 0.02384 -0.01204 0.01369 1.94342 A18 1.82797 0.00221 0.05882 0.00524 0.06340 1.89137 A19 2.02914 -0.00149 0.02308 -0.01503 0.00363 2.03277 A20 1.90887 -0.00382 -0.03863 -0.00466 -0.04527 1.86359 A21 2.03150 -0.00470 -0.05256 -0.03855 -0.09117 1.94033 A22 1.80765 0.00473 0.04977 0.03141 0.08165 1.88930 A23 1.93462 0.00307 0.02560 -0.01583 0.00910 1.94371 A24 1.70925 0.00397 0.00379 0.06742 0.06362 1.77287 D1 -0.02313 0.00017 0.00176 -0.00557 -0.00405 -0.02718 D2 -2.96552 -0.00171 -0.01741 -0.10284 -0.11923 -3.08475 D3 2.93139 0.00163 0.02324 0.08220 0.10422 3.03561 D4 -0.01100 -0.00024 0.00408 -0.01507 -0.01096 -0.02196 D5 0.03237 0.00144 -0.09161 0.10484 0.01358 0.04595 D6 -3.01447 -0.00020 -0.06078 0.01838 -0.04203 -3.05650 D7 -2.91038 -0.00023 -0.10928 0.00760 -0.10131 -3.01169 D8 0.32597 -0.00187 -0.07845 -0.07885 -0.15692 0.16904 D9 2.86676 0.00058 0.11609 0.00576 0.12203 2.98879 D10 -0.35829 0.00248 0.07561 0.08060 0.15594 -0.20236 D11 -0.06521 -0.00121 0.10113 -0.09881 0.00185 -0.06336 D12 2.99292 0.00069 0.06065 -0.02397 0.03576 3.02868 D13 -2.48396 0.00086 0.06714 0.11277 0.18265 -2.30131 D14 1.73961 0.00551 0.12599 0.12903 0.25340 1.99300 D15 -0.25676 0.00178 0.07089 0.09356 0.16589 -0.09087 D16 0.74607 -0.00075 0.09521 0.03298 0.13035 0.87642 D17 -1.31355 0.00390 0.15405 0.04924 0.20110 -1.11245 D18 2.97327 0.00017 0.09896 0.01378 0.11359 3.08687 D19 0.39589 -0.00213 -0.06614 -0.06119 -0.12969 0.26621 D20 -1.64257 -0.00447 -0.11791 -0.08855 -0.20357 -1.84614 D21 2.72523 -0.00433 -0.05760 -0.14820 -0.20755 2.51767 D22 -2.82508 -0.00017 -0.10456 0.01000 -0.09662 -2.92170 D23 1.41964 -0.00252 -0.15633 -0.01736 -0.17051 1.24914 D24 -0.49574 -0.00237 -0.09602 -0.07701 -0.17449 -0.67023 D25 -0.08974 -0.00019 -0.00104 -0.02604 -0.02656 -0.11630 D26 2.00414 -0.00245 -0.00412 -0.01806 -0.02179 1.98235 D27 -2.46193 0.00522 0.02704 0.06652 0.09580 -2.36614 D28 2.17029 -0.00281 -0.02713 -0.05750 -0.08600 2.08429 D29 -2.01902 -0.00506 -0.03021 -0.04952 -0.08123 -2.10025 D30 -0.20191 0.00261 0.00095 0.03506 0.03636 -0.16555 D31 -2.10258 -0.00129 -0.00223 -0.07025 -0.07257 -2.17515 D32 -0.00870 -0.00354 -0.00530 -0.06228 -0.06780 -0.07650 D33 1.80841 0.00413 0.02585 0.02230 0.04979 1.85820 Item Value Threshold Converged? Maximum Force 0.016465 0.000450 NO RMS Force 0.003298 0.000300 NO Maximum Displacement 0.315241 0.001800 NO RMS Displacement 0.081045 0.001200 NO Predicted change in Energy=-7.243968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151960 1.558296 0.111859 2 1 0 0.190893 2.644743 0.160775 3 6 0 -1.188502 0.953057 0.087191 4 1 0 -2.033372 1.634367 0.145980 5 6 0 1.251085 0.789107 0.165971 6 1 0 2.248915 1.201619 0.304272 7 6 0 -1.326378 -0.386323 0.093266 8 1 0 -2.296008 -0.868980 0.216245 9 6 0 1.221843 -0.710298 -0.007316 10 1 0 1.800628 -1.197728 0.792325 11 1 0 1.776667 -0.918226 -0.954044 12 6 0 -0.183467 -1.314729 -0.127706 13 1 0 -0.300259 -1.733043 -1.169583 14 1 0 -0.284625 -2.229978 0.492510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088244 0.000000 3 C 1.470972 2.184020 0.000000 4 H 2.186921 2.443037 1.086943 0.000000 5 C 1.342631 2.137152 2.446359 3.391537 0.000000 6 H 2.135758 2.517668 3.453222 4.307007 1.088557 7 C 2.442820 3.390285 1.346471 2.141449 2.833768 8 H 3.448929 4.305114 2.136128 2.518067 3.915821 9 C 2.511050 3.513889 2.930093 4.014645 1.509668 10 H 3.282805 4.213631 3.749398 4.810205 2.154491 11 H 3.147853 4.056137 3.657607 4.716161 2.108472 12 C 2.902443 3.987579 2.489805 3.492022 2.563262 13 H 3.560829 4.601749 3.095737 4.009218 3.248324 14 H 3.832299 4.909080 3.333614 4.255744 3.402926 6 7 8 9 10 6 H 0.000000 7 C 3.917755 0.000000 8 H 4.995143 1.090075 0.000000 9 C 2.192576 2.570702 3.528518 0.000000 10 H 2.489181 3.305333 4.149984 1.100911 0.000000 11 H 2.510004 3.317931 4.237768 1.116851 1.768757 12 C 3.526343 1.488964 2.186281 1.534512 2.190154 13 H 4.157256 2.112193 2.578786 2.171098 2.923931 14 H 4.269674 2.154927 2.444238 2.197430 2.345998 11 12 13 14 11 H 0.000000 12 C 2.163833 0.000000 13 H 2.241429 1.128776 0.000000 14 H 2.839390 1.110216 1.734861 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 -1.255013 0.779443 -0.053476 2 1 0 -2.210007 1.299628 -0.094357 3 6 0 -1.312142 -0.690208 -0.028491 4 1 0 -2.301307 -1.140755 -0.026348 5 6 0 -0.082290 1.422502 0.064218 6 1 0 -0.014728 2.503965 0.168286 7 6 0 -0.179867 -1.409486 0.088036 8 1 0 -0.191609 -2.487374 0.250154 9 6 0 1.254453 0.722634 0.015228 10 1 0 1.888432 1.052817 0.852519 11 1 0 1.757641 1.091859 -0.910964 12 6 0 1.174722 -0.808183 -0.055266 13 1 0 1.572609 -1.137002 -1.059108 14 1 0 1.899792 -1.283354 0.638323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0785641 4.9556000 2.5967335 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 132.5849376927 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.000065 0.003797 -0.017461 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.343437934920E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 -0.003917865 -0.003667677 0.002113504 2 1 0.000787259 -0.000810977 -0.000000845 3 6 0.005793576 -0.003507718 0.003460920 4 1 0.000137786 -0.000964373 0.000293625 5 6 -0.000643821 -0.003316020 -0.001922483 6 1 -0.000761065 0.000930237 -0.000933958 7 6 -0.003906417 0.008605140 -0.000991330 8 1 0.000196041 0.001098084 -0.001582813 9 6 0.000394752 0.009723116 -0.004226486 10 1 -0.000307653 -0.000591890 0.003060171 11 1 0.000361690 -0.001719530 0.001855495 12 6 0.000036519 -0.012622560 -0.008662387 13 1 0.000466401 0.003373434 0.003738292 14 1 0.001362796 0.003470734 0.003798296 ------------------------------------------------------------------- Cartesian Forces: Max 0.012622560 RMS 0.003848502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006306846 RMS 0.001772630 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 10 11 DE= -7.47D-03 DEPred=-7.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 5.0454D+00 2.2112D+00 Trust test= 1.03D+00 RLast= 7.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00772 0.00936 0.01406 0.01548 Eigenvalues --- 0.01714 0.01824 0.03145 0.03547 0.04453 Eigenvalues --- 0.05703 0.08726 0.10014 0.11069 0.12840 Eigenvalues --- 0.15882 0.15921 0.15974 0.16158 0.18140 Eigenvalues --- 0.21821 0.22154 0.25504 0.30617 0.33506 Eigenvalues --- 0.36253 0.36972 0.37181 0.37230 0.37237 Eigenvalues --- 0.37297 0.37388 0.39842 0.40972 0.48497 Eigenvalues --- 0.63194 RFO step: Lambda=-2.18108493D-03 EMin= 5.46307591D-03 Quartic linear search produced a step of 0.47939. Iteration 1 RMS(Cart)= 0.06768325 RMS(Int)= 0.00311492 Iteration 2 RMS(Cart)= 0.00344677 RMS(Int)= 0.00135117 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00135116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 -0.00078 0.00227 -0.00303 -0.00075 2.05573 R2 2.77973 -0.00527 -0.00023 -0.01616 -0.01638 2.76335 R3 2.53720 -0.00299 0.00102 -0.00675 -0.00591 2.53130 R4 2.05402 -0.00070 -0.00090 -0.00098 -0.00188 2.05214 R5 2.54446 -0.00631 0.00357 -0.01547 -0.01173 2.53273 R6 2.05708 -0.00046 0.00714 -0.00431 0.00283 2.05991 R7 2.85286 -0.00489 -0.01248 -0.00045 -0.01311 2.83975 R8 2.05994 -0.00084 -0.00096 -0.00217 -0.00313 2.05681 R9 2.81373 0.00418 -0.00091 0.01551 0.01474 2.82848 R10 2.08042 0.00232 0.00873 0.00544 0.01417 2.09459 R11 2.11054 -0.00107 0.00403 -0.00501 -0.00098 2.10956 R12 2.89981 0.00176 -0.02402 0.02074 -0.00325 2.89656 R13 2.13308 -0.00475 -0.00117 -0.01768 -0.01885 2.11422 R14 2.09800 -0.00086 0.00231 -0.00500 -0.00269 2.09531 A1 2.03100 0.00023 0.00186 0.00623 0.00808 2.03908 A2 2.14225 -0.00148 0.00361 -0.01149 -0.00788 2.13437 A3 2.10709 0.00126 0.00085 0.00666 0.00262 2.10971 A4 2.03702 -0.00008 -0.00295 0.00488 0.00152 2.03854 A5 2.09731 0.00159 0.00337 0.01271 0.01132 2.10863 A6 2.14561 -0.00148 0.00672 -0.01592 -0.00962 2.13599 A7 2.13936 -0.00110 0.00361 -0.01056 -0.00599 2.13337 A8 2.15139 0.00000 0.00436 -0.00063 -0.00049 2.15089 A9 1.99184 0.00112 -0.00656 0.01239 0.00679 1.99863 A10 2.13180 -0.00049 0.00495 -0.01061 -0.00468 2.12712 A11 2.14239 -0.00048 0.00702 0.00411 0.00797 2.15036 A12 2.00803 0.00101 -0.01108 0.00778 -0.00232 2.00571 A13 1.92430 -0.00074 -0.03304 0.00623 -0.02588 1.89842 A14 1.84687 0.00136 -0.00411 0.03488 0.03021 1.87709 A15 2.00199 0.00046 0.01353 0.00488 0.01422 2.01621 A16 1.84638 0.00008 -0.01192 0.00341 -0.00933 1.83705 A17 1.94342 -0.00037 0.00656 -0.03189 -0.02412 1.91929 A18 1.89137 -0.00073 0.03039 -0.01444 0.01558 1.90695 A19 2.03277 -0.00251 0.00174 -0.01059 -0.01294 2.01983 A20 1.86359 0.00110 -0.02170 0.03042 0.00937 1.87296 A21 1.94033 0.00037 -0.04370 0.01169 -0.03227 1.90806 A22 1.88930 0.00000 0.03914 -0.00863 0.03128 1.92058 A23 1.94371 -0.00009 0.00436 -0.02531 -0.02260 1.92112 A24 1.77287 0.00180 0.03050 0.00713 0.03609 1.80895 D1 -0.02718 0.00001 -0.00194 -0.00859 -0.01039 -0.03757 D2 -3.08475 -0.00029 -0.05716 -0.02935 -0.08637 3.11207 D3 3.03561 0.00008 0.04996 0.01017 0.06066 3.09627 D4 -0.02196 -0.00022 -0.00526 -0.01060 -0.01531 -0.03728 D5 0.04595 0.00031 0.00651 0.00134 0.00791 0.05386 D6 -3.05650 -0.00054 -0.02015 -0.03873 -0.05867 -3.11517 D7 -3.01169 0.00014 -0.04857 -0.01954 -0.06786 -3.07955 D8 0.16904 -0.00070 -0.07523 -0.05960 -0.13444 0.03460 D9 2.98879 0.00026 0.05850 0.03144 0.09021 3.07900 D10 -0.20236 0.00115 0.07475 0.06447 0.13972 -0.06263 D11 -0.06336 -0.00014 0.00089 0.00818 0.00927 -0.05409 D12 3.02868 0.00075 0.01714 0.04121 0.05879 3.08746 D13 -2.30131 0.00190 0.08756 0.10537 0.19356 -2.10775 D14 1.99300 0.00142 0.12148 0.07997 0.20126 2.19427 D15 -0.09087 0.00113 0.07953 0.07113 0.15062 0.05975 D16 0.87642 0.00116 0.06249 0.06883 0.13191 1.00833 D17 -1.11245 0.00069 0.09641 0.04342 0.13962 -0.97283 D18 3.08687 0.00040 0.05446 0.03458 0.08897 -3.10735 D19 0.26621 -0.00132 -0.06217 -0.05053 -0.11340 0.15281 D20 -1.84614 -0.00052 -0.09759 -0.05565 -0.15261 -1.99875 D21 2.51767 -0.00337 -0.09950 -0.08525 -0.18429 2.33338 D22 -2.92170 -0.00052 -0.04632 -0.02014 -0.06712 -2.98882 D23 1.24914 0.00027 -0.08174 -0.02527 -0.10633 1.14281 D24 -0.67023 -0.00257 -0.08365 -0.05486 -0.13802 -0.80825 D25 -0.11630 0.00014 -0.01273 -0.01572 -0.02782 -0.14411 D26 1.98235 -0.00011 -0.01045 0.01019 -0.00013 1.98222 D27 -2.36614 0.00198 0.04593 0.00124 0.04819 -2.31795 D28 2.08429 -0.00081 -0.04123 -0.03042 -0.07182 2.01246 D29 -2.10025 -0.00106 -0.03894 -0.00451 -0.04414 -2.14438 D30 -0.16555 0.00103 0.01743 -0.01346 0.00418 -0.16137 D31 -2.17515 -0.00135 -0.03479 -0.05274 -0.08748 -2.26263 D32 -0.07650 -0.00161 -0.03250 -0.02684 -0.05979 -0.13629 D33 1.85820 0.00048 0.02387 -0.03578 -0.01147 1.84672 Item Value Threshold Converged? Maximum Force 0.006307 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.262474 0.001800 NO RMS Displacement 0.067597 0.001200 NO Predicted change in Energy=-2.020445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148906 1.553487 0.159477 2 1 0 0.192571 2.638623 0.222597 3 6 0 -1.181167 0.945920 0.149484 4 1 0 -2.027874 1.619557 0.242106 5 6 0 1.251552 0.795082 0.102293 6 1 0 2.253385 1.220020 0.165377 7 6 0 -1.328749 -0.381691 0.040044 8 1 0 -2.306616 -0.857198 0.088277 9 6 0 1.215923 -0.702373 -0.018357 10 1 0 1.740989 -1.142985 0.852698 11 1 0 1.832222 -0.983327 -0.905735 12 6 0 -0.179824 -1.320782 -0.155881 13 1 0 -0.296400 -1.782880 -1.168100 14 1 0 -0.285538 -2.179569 0.537466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087847 0.000000 3 C 1.462304 2.181226 0.000000 4 H 2.179350 2.443205 1.085946 0.000000 5 C 1.339506 2.129450 2.437848 3.384368 0.000000 6 H 2.130743 2.502531 3.445509 4.300546 1.090056 7 C 2.437753 3.386744 1.340264 2.129460 2.836657 8 H 3.441810 4.299388 2.126409 2.497133 3.923108 9 C 2.501810 3.502508 2.913946 3.997677 1.502729 10 H 3.207217 4.134631 3.660195 4.712620 2.135125 11 H 3.225469 4.132809 3.730415 4.795090 2.125096 12 C 2.910144 3.994848 2.496773 3.495609 2.567561 13 H 3.618301 4.660774 3.156769 4.069799 3.264343 14 H 3.777211 4.852082 3.274349 4.190028 3.376473 6 7 8 9 10 6 H 0.000000 7 C 3.925923 0.000000 8 H 5.011426 1.088419 0.000000 9 C 2.192186 2.565464 3.527552 0.000000 10 H 2.513713 3.265465 4.129057 1.108408 0.000000 11 H 2.485840 3.353834 4.258397 1.116333 1.768022 12 C 3.532618 1.496766 2.190380 1.532793 2.176779 13 H 4.158963 2.118652 2.544865 2.185527 2.940076 14 H 4.259318 2.137308 2.456662 2.178402 2.297975 11 12 13 14 11 H 0.000000 12 C 2.173588 0.000000 13 H 2.288919 1.118799 0.000000 14 H 2.828203 1.108792 1.751124 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 -1.297284 0.704668 -0.028482 2 1 0 -2.277160 1.174720 -0.076474 3 6 0 -1.267456 -0.756863 0.008544 4 1 0 -2.226570 -1.265983 0.021827 5 6 0 -0.163052 1.416471 0.005128 6 1 0 -0.161152 2.506092 0.035852 7 6 0 -0.102679 -1.419395 0.034132 8 1 0 -0.059915 -2.503611 0.119592 9 6 0 1.202199 0.789424 0.038274 10 1 0 1.726185 1.123995 0.955917 11 1 0 1.790081 1.217975 -0.808448 12 6 0 1.228549 -0.740529 -0.051195 13 1 0 1.704360 -1.060267 -1.011967 14 1 0 1.902506 -1.155570 0.725298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0903275 4.9741575 2.5995877 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 132.6971587526 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.000352 0.004714 -0.028331 Ang= -3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.320453887932E-01 A.U. after 13 cycles NFock= 12 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 -0.001190222 0.001411744 -0.000905079 2 1 0.000164469 -0.000016859 0.000584398 3 6 0.000754120 0.001205696 -0.000578309 4 1 -0.000827833 0.000284836 0.000930201 5 6 0.002342763 -0.002494347 0.001966169 6 1 -0.000874150 0.000236897 -0.001377777 7 6 -0.001577645 -0.000223458 0.001655446 8 1 -0.000399144 0.000045848 -0.001302549 9 6 0.005057762 0.002966937 -0.003332800 10 1 -0.000226932 -0.000021146 0.001173987 11 1 -0.001268367 -0.000433850 0.001713512 12 6 -0.004352229 -0.005498566 -0.003899165 13 1 0.001639214 0.002141350 0.001414615 14 1 0.000758194 0.000394919 0.001957351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498566 RMS 0.001975372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627789 RMS 0.000865750 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 11 12 DE= -2.30D-03 DEPred=-2.02D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 5.0454D+00 1.7739D+00 Trust test= 1.14D+00 RLast= 5.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00732 0.00924 0.01383 0.01541 Eigenvalues --- 0.01709 0.01879 0.03063 0.03579 0.04276 Eigenvalues --- 0.05641 0.08699 0.10068 0.10959 0.12785 Eigenvalues --- 0.15850 0.15971 0.16010 0.16167 0.18270 Eigenvalues --- 0.21975 0.22128 0.25369 0.30935 0.33371 Eigenvalues --- 0.35814 0.36853 0.37185 0.37232 0.37236 Eigenvalues --- 0.37321 0.37513 0.39725 0.40644 0.48605 Eigenvalues --- 0.65269 RFO step: Lambda=-4.96511040D-04 EMin= 4.98841030D-03 Quartic linear search produced a step of 0.29420. Iteration 1 RMS(Cart)= 0.03172726 RMS(Int)= 0.00069059 Iteration 2 RMS(Cart)= 0.00071338 RMS(Int)= 0.00033726 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00002 -0.00022 0.00070 0.00048 2.05621 R2 2.76335 0.00068 -0.00482 0.00773 0.00286 2.76621 R3 2.53130 0.00211 -0.00174 0.00792 0.00611 2.53741 R4 2.05214 0.00090 -0.00055 0.00351 0.00296 2.05510 R5 2.53273 0.00170 -0.00345 0.00822 0.00478 2.53751 R6 2.05991 -0.00079 0.00083 -0.00223 -0.00140 2.05851 R7 2.83975 -0.00097 -0.00386 -0.00572 -0.00960 2.83015 R8 2.05681 0.00028 -0.00092 0.00092 0.00000 2.05682 R9 2.82848 0.00203 0.00434 0.00359 0.00799 2.83647 R10 2.09459 0.00082 0.00417 0.00198 0.00614 2.10073 R11 2.10956 -0.00195 -0.00029 -0.00649 -0.00678 2.10278 R12 2.89656 0.00363 -0.00096 0.01784 0.01695 2.91351 R13 2.11422 -0.00234 -0.00555 -0.00709 -0.01264 2.10159 R14 2.09531 0.00085 -0.00079 0.00241 0.00162 2.09693 A1 2.03908 -0.00002 0.00238 0.00145 0.00403 2.04311 A2 2.13437 -0.00034 -0.00232 -0.00214 -0.00426 2.13011 A3 2.10971 0.00035 0.00077 0.00065 0.00023 2.10994 A4 2.03854 0.00021 0.00045 0.00243 0.00299 2.04153 A5 2.10863 0.00010 0.00333 0.00021 0.00239 2.11102 A6 2.13599 -0.00031 -0.00283 -0.00268 -0.00538 2.13060 A7 2.13337 -0.00058 -0.00176 -0.00172 -0.00325 2.13012 A8 2.15089 0.00022 -0.00015 0.00015 -0.00109 2.14980 A9 1.99863 0.00037 0.00200 0.00236 0.00459 2.00322 A10 2.12712 0.00018 -0.00138 0.00203 0.00093 2.12804 A11 2.15036 -0.00047 0.00234 -0.00204 -0.00052 2.14984 A12 2.00571 0.00029 -0.00068 0.00001 -0.00041 2.00531 A13 1.89842 -0.00026 -0.00761 -0.00373 -0.01115 1.88727 A14 1.87709 0.00085 0.00889 0.01065 0.01959 1.89668 A15 2.01621 -0.00005 0.00418 0.00043 0.00358 2.01979 A16 1.83705 0.00018 -0.00275 0.00300 0.00031 1.83735 A17 1.91929 -0.00002 -0.00710 -0.00511 -0.01207 1.90722 A18 1.90695 -0.00066 0.00458 -0.00464 -0.00018 1.90676 A19 2.01983 -0.00012 -0.00381 -0.00063 -0.00551 2.01432 A20 1.87296 0.00099 0.00276 0.00484 0.00785 1.88081 A21 1.90806 0.00008 -0.00949 -0.00335 -0.01315 1.89492 A22 1.92058 -0.00144 0.00920 -0.01316 -0.00363 1.91695 A23 1.92112 -0.00048 -0.00665 -0.00759 -0.01464 1.90648 A24 1.80895 0.00114 0.01062 0.02282 0.03353 1.84248 D1 -0.03757 -0.00007 -0.00306 -0.01575 -0.01875 -0.05632 D2 3.11207 0.00008 -0.02541 -0.00969 -0.03521 3.07686 D3 3.09627 -0.00027 0.01785 -0.02114 -0.00302 3.09325 D4 -0.03728 -0.00012 -0.00451 -0.01507 -0.01948 -0.05676 D5 0.05386 -0.00068 0.00233 -0.03834 -0.03606 0.01779 D6 -3.11517 -0.00033 -0.01726 -0.00137 -0.01863 -3.13381 D7 -3.07955 -0.00047 -0.01996 -0.03267 -0.05263 -3.13218 D8 0.03460 -0.00012 -0.03955 0.00430 -0.03520 -0.00060 D9 3.07900 0.00055 0.02654 0.02623 0.05284 3.13185 D10 -0.06263 0.00033 0.04111 0.01148 0.05267 -0.00996 D11 -0.05409 0.00070 0.00273 0.03262 0.03549 -0.01860 D12 3.08746 0.00049 0.01729 0.01787 0.03532 3.12278 D13 -2.10775 0.00039 0.05694 0.01809 0.07504 -2.03272 D14 2.19427 -0.00012 0.05921 0.01102 0.07034 2.26461 D15 0.05975 0.00012 0.04431 0.00860 0.05277 0.11252 D16 1.00833 0.00071 0.03881 0.05240 0.09120 1.09953 D17 -0.97283 0.00019 0.04107 0.04533 0.08651 -0.88632 D18 -3.10735 0.00044 0.02617 0.04291 0.06894 -3.03841 D19 0.15281 -0.00036 -0.03336 0.00160 -0.03182 0.12099 D20 -1.99875 0.00083 -0.04490 0.01545 -0.02938 -2.02812 D21 2.33338 -0.00103 -0.05422 -0.01190 -0.06598 2.26740 D22 -2.98882 -0.00056 -0.01975 -0.01221 -0.03198 -3.02080 D23 1.14281 0.00063 -0.03128 0.00164 -0.02954 1.11327 D24 -0.80825 -0.00123 -0.04060 -0.02570 -0.06614 -0.87439 D25 -0.14411 0.00008 -0.00818 -0.01157 -0.01957 -0.16368 D26 1.98222 0.00016 -0.00004 -0.01605 -0.01604 1.96618 D27 -2.31795 0.00046 0.01418 -0.00020 0.01399 -2.30396 D28 2.01246 -0.00032 -0.02113 -0.02040 -0.04146 1.97100 D29 -2.14438 -0.00024 -0.01299 -0.02488 -0.03793 -2.18232 D30 -0.16137 0.00007 0.00123 -0.00902 -0.00790 -0.16927 D31 -2.26263 -0.00049 -0.02574 -0.02225 -0.04784 -2.31047 D32 -0.13629 -0.00041 -0.01759 -0.02673 -0.04431 -0.18060 D33 1.84672 -0.00010 -0.00338 -0.01088 -0.01428 1.83244 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.144812 0.001800 NO RMS Displacement 0.031693 0.001200 NO Predicted change in Energy=-3.750427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149705 1.552034 0.172868 2 1 0 0.197298 2.637126 0.238205 3 6 0 -1.181142 0.942448 0.175493 4 1 0 -2.029862 1.611481 0.296944 5 6 0 1.254758 0.794498 0.083712 6 1 0 2.254312 1.227482 0.088746 7 6 0 -1.333978 -0.382976 0.023872 8 1 0 -2.315188 -0.853950 0.032286 9 6 0 1.218360 -0.699310 -0.017134 10 1 0 1.712281 -1.119173 0.885941 11 1 0 1.855896 -1.014221 -0.873042 12 6 0 -0.182140 -1.325876 -0.168972 13 1 0 -0.283456 -1.783457 -1.177510 14 1 0 -0.287464 -2.164223 0.550336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088099 0.000000 3 C 1.463815 2.185398 0.000000 4 H 2.183905 2.452681 1.087511 0.000000 5 C 1.342741 2.130110 2.442115 3.391410 0.000000 6 H 2.131146 2.498148 3.448350 4.306385 1.089316 7 C 2.442903 3.392898 1.342794 2.129949 2.844570 8 H 3.447349 4.306112 2.129229 2.495958 3.932498 9 C 2.499335 3.498510 2.913776 3.998669 1.497650 10 H 3.175762 4.101770 3.623109 4.669799 2.124861 11 H 3.254333 4.161508 3.761859 4.833456 2.132653 12 C 2.917077 4.001893 2.502390 3.501317 2.573812 13 H 3.624452 4.666576 3.172857 4.092622 3.256169 14 H 3.760872 4.835842 3.254316 4.166065 3.369008 6 7 8 9 10 6 H 0.000000 7 C 3.933651 0.000000 8 H 5.021541 1.088421 0.000000 9 C 2.190191 2.572193 3.537275 0.000000 10 H 2.536949 3.250360 4.125478 1.111659 0.000000 11 H 2.471640 3.373162 4.271211 1.112744 1.767954 12 C 3.538693 1.500993 2.193881 1.541765 2.178163 13 H 4.136354 2.123268 2.540772 2.185703 2.946535 14 H 4.263491 2.131946 2.469181 2.176120 2.281171 11 12 13 14 11 H 0.000000 12 C 2.178631 0.000000 13 H 2.293742 1.112113 0.000000 14 H 2.818245 1.109650 1.769308 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 -1.289836 0.720163 -0.023795 2 1 0 -2.262613 1.204783 -0.076786 3 6 0 -1.276364 -0.742808 0.024037 4 1 0 -2.240854 -1.244102 0.057876 5 6 0 -0.144491 1.420871 -0.011724 6 1 0 -0.132790 2.509808 -0.037968 7 6 0 -0.118886 -1.423450 0.015864 8 1 0 -0.090090 -2.510598 0.059924 9 6 0 1.207667 0.780004 0.050863 10 1 0 1.692959 1.088326 1.002291 11 1 0 1.843243 1.209786 -0.755072 12 6 0 1.224759 -0.758089 -0.054087 13 1 0 1.706505 -1.065862 -1.008022 14 1 0 1.866551 -1.172286 0.750816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0647645 4.9718013 2.5933350 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 132.6102113864 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000584 0.001716 0.005549 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.316579949909E-01 A.U. after 13 cycles NFock= 12 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 0.000551329 -0.001295632 -0.000714113 2 1 -0.000275171 -0.000364002 0.000476593 3 6 0.000950768 -0.001303842 -0.001095466 4 1 0.000127462 0.000065971 0.000448707 5 6 -0.001744159 0.001876300 -0.000112790 6 1 -0.000523946 0.000178371 -0.000120617 7 6 0.001074778 0.001889634 0.001357635 8 1 0.000024288 0.000124755 -0.000477186 9 6 0.001366499 -0.001913676 -0.000601319 10 1 -0.000278851 -0.000026217 0.000144577 11 1 -0.000992700 0.000034165 0.000712546 12 6 -0.001756610 0.000754542 -0.000271831 13 1 0.000988610 0.000343747 0.000293736 14 1 0.000487705 -0.000364117 -0.000040473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913676 RMS 0.000892168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066448 RMS 0.000528519 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 12 13 DE= -3.87D-04 DEPred=-3.75D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D+00 8.1500D-01 Trust test= 1.03D+00 RLast= 2.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00438 0.00722 0.00961 0.01375 0.01524 Eigenvalues --- 0.01699 0.01840 0.03277 0.03622 0.04432 Eigenvalues --- 0.05622 0.08222 0.10030 0.10572 0.12650 Eigenvalues --- 0.15904 0.15996 0.16010 0.16198 0.18403 Eigenvalues --- 0.21986 0.22234 0.25284 0.32217 0.33842 Eigenvalues --- 0.35621 0.36646 0.37158 0.37231 0.37242 Eigenvalues --- 0.37316 0.37479 0.39833 0.40486 0.48718 Eigenvalues --- 0.68845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.78724408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05314 -0.05314 Iteration 1 RMS(Cart)= 0.01133070 RMS(Int)= 0.00007539 Iteration 2 RMS(Cart)= 0.00009404 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05621 -0.00035 0.00003 -0.00073 -0.00070 2.05551 R2 2.76621 -0.00165 0.00015 -0.00478 -0.00462 2.76159 R3 2.53741 -0.00199 0.00032 -0.00351 -0.00319 2.53422 R4 2.05510 -0.00001 0.00016 0.00059 0.00074 2.05584 R5 2.53751 -0.00207 0.00025 -0.00330 -0.00303 2.53448 R6 2.05851 -0.00041 -0.00007 -0.00139 -0.00146 2.05704 R7 2.83015 0.00108 -0.00051 0.00263 0.00210 2.83225 R8 2.05682 -0.00008 0.00000 -0.00002 -0.00002 2.05679 R9 2.83647 -0.00048 0.00042 -0.00145 -0.00101 2.83545 R10 2.10073 0.00000 0.00033 0.00048 0.00080 2.10153 R11 2.10278 -0.00113 -0.00036 -0.00384 -0.00420 2.09858 R12 2.91351 -0.00071 0.00090 -0.00047 0.00042 2.91394 R13 2.10159 -0.00050 -0.00067 -0.00262 -0.00329 2.09830 R14 2.09693 0.00020 0.00009 0.00046 0.00055 2.09748 A1 2.04311 -0.00040 0.00021 -0.00159 -0.00136 2.04174 A2 2.13011 0.00017 -0.00023 0.00128 0.00106 2.13117 A3 2.10994 0.00023 0.00001 0.00038 0.00033 2.11027 A4 2.04153 -0.00027 0.00016 -0.00084 -0.00067 2.04086 A5 2.11102 0.00021 0.00013 0.00019 0.00028 2.11130 A6 2.13060 0.00006 -0.00029 0.00068 0.00041 2.13101 A7 2.13012 -0.00045 -0.00017 -0.00253 -0.00269 2.12743 A8 2.14980 0.00016 -0.00006 0.00026 0.00011 2.14991 A9 2.00322 0.00029 0.00024 0.00217 0.00242 2.00565 A10 2.12804 -0.00019 0.00005 -0.00006 -0.00002 2.12803 A11 2.14984 0.00031 -0.00003 0.00100 0.00093 2.15077 A12 2.00531 -0.00012 -0.00002 -0.00094 -0.00097 2.00434 A13 1.88727 0.00037 -0.00059 0.00173 0.00115 1.88842 A14 1.89668 0.00053 0.00104 0.00370 0.00476 1.90145 A15 2.01979 -0.00084 0.00019 -0.00311 -0.00300 2.01679 A16 1.83735 0.00007 0.00002 0.00327 0.00327 1.84063 A17 1.90722 0.00013 -0.00064 -0.00160 -0.00223 1.90498 A18 1.90676 -0.00018 -0.00001 -0.00331 -0.00330 1.90346 A19 2.01432 -0.00009 -0.00029 -0.00091 -0.00126 2.01306 A20 1.88081 0.00066 0.00042 0.00757 0.00799 1.88880 A21 1.89492 0.00037 -0.00070 0.00416 0.00347 1.89838 A22 1.91695 -0.00076 -0.00019 -0.00632 -0.00649 1.91046 A23 1.90648 -0.00025 -0.00078 -0.00175 -0.00254 1.90394 A24 1.84248 0.00010 0.00178 -0.00277 -0.00103 1.84146 D1 -0.05632 0.00005 -0.00100 0.00454 0.00354 -0.05278 D2 3.07686 0.00019 -0.00187 0.00848 0.00659 3.08345 D3 3.09325 -0.00016 -0.00016 -0.00605 -0.00620 3.08705 D4 -0.05676 -0.00003 -0.00104 -0.00211 -0.00315 -0.05991 D5 0.01779 -0.00026 -0.00192 -0.01250 -0.01443 0.00336 D6 -3.13381 -0.00037 -0.00099 -0.02553 -0.02653 3.12285 D7 -3.13218 -0.00004 -0.00280 -0.00138 -0.00420 -3.13638 D8 -0.00060 -0.00015 -0.00187 -0.01441 -0.01629 -0.01689 D9 3.13185 0.00032 0.00281 0.01901 0.02183 -3.12951 D10 -0.00996 0.00008 0.00280 0.00786 0.01066 0.00070 D11 -0.01860 0.00046 0.00189 0.02315 0.02504 0.00644 D12 3.12278 0.00021 0.00188 0.01200 0.01387 3.13665 D13 -2.03272 0.00031 0.00399 0.02621 0.03021 -2.00251 D14 2.26461 -0.00023 0.00374 0.01961 0.02334 2.28796 D15 0.11252 0.00019 0.00280 0.02328 0.02608 0.13860 D16 1.09953 0.00021 0.00485 0.01402 0.01886 1.11840 D17 -0.88632 -0.00033 0.00460 0.00742 0.01200 -0.87433 D18 -3.03841 0.00009 0.00366 0.01109 0.01473 -3.02368 D19 0.12099 0.00005 -0.00169 0.00221 0.00053 0.12152 D20 -2.02812 0.00059 -0.00156 0.00522 0.00368 -2.02445 D21 2.26740 -0.00005 -0.00351 0.00252 -0.00099 2.26642 D22 -3.02080 -0.00017 -0.00170 -0.00823 -0.00992 -3.03072 D23 1.11327 0.00037 -0.00157 -0.00522 -0.00677 1.10650 D24 -0.87439 -0.00027 -0.00351 -0.00791 -0.01143 -0.88582 D25 -0.16368 -0.00008 -0.00104 -0.01628 -0.01730 -0.18099 D26 1.96618 0.00013 -0.00085 -0.01190 -0.01275 1.95343 D27 -2.30396 -0.00030 0.00074 -0.01973 -0.01897 -2.32293 D28 1.97100 -0.00008 -0.00220 -0.01749 -0.01970 1.95130 D29 -2.18232 0.00013 -0.00202 -0.01312 -0.01514 -2.19746 D30 -0.16927 -0.00031 -0.00042 -0.02095 -0.02137 -0.19063 D31 -2.31047 -0.00002 -0.00254 -0.01627 -0.01881 -2.32928 D32 -0.18060 0.00019 -0.00235 -0.01190 -0.01425 -0.19486 D33 1.83244 -0.00025 -0.00076 -0.01973 -0.02048 1.81197 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.044588 0.001800 NO RMS Displacement 0.011335 0.001200 NO Predicted change in Energy=-6.070666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149390 1.551065 0.169542 2 1 0 0.195796 2.635065 0.246616 3 6 0 -1.178861 0.941779 0.180797 4 1 0 -2.026454 1.610163 0.316394 5 6 0 1.252985 0.795658 0.070258 6 1 0 2.250165 1.232154 0.065151 7 6 0 -1.332590 -0.381279 0.023731 8 1 0 -2.314886 -0.850000 0.018485 9 6 0 1.218163 -0.700345 -0.013691 10 1 0 1.700005 -1.110826 0.900673 11 1 0 1.859011 -1.029030 -0.858994 12 6 0 -0.182693 -1.325270 -0.171170 13 1 0 -0.273752 -1.779702 -1.180190 14 1 0 -0.286900 -2.167551 0.544142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087728 0.000000 3 C 1.461371 2.182025 0.000000 4 H 2.181594 2.448201 1.087905 0.000000 5 C 1.341052 2.128890 2.438739 3.388026 0.000000 6 H 2.127407 2.494298 3.443242 4.300637 1.088541 7 C 2.439565 3.388801 1.341188 2.129070 2.841223 8 H 3.443920 4.301308 2.127762 2.494864 3.929450 9 C 2.498939 3.498279 2.912066 3.996867 1.498761 10 H 3.166169 4.089272 3.608225 4.650985 2.126993 11 H 3.261531 4.173039 3.767482 4.841871 2.135478 12 C 2.915418 4.000257 2.501149 3.500563 2.572507 13 H 3.618679 4.663306 3.174583 4.099136 3.244539 14 H 3.762815 4.835974 3.255081 4.165218 3.372895 6 7 8 9 10 6 H 0.000000 7 C 3.929506 0.000000 8 H 5.017692 1.088408 0.000000 9 C 2.192213 2.570904 3.536364 0.000000 10 H 2.547613 3.240047 4.118937 1.112084 0.000000 11 H 2.473864 3.374182 4.268892 1.110521 1.768729 12 C 3.537664 1.500456 2.192738 1.541988 2.177013 13 H 4.122173 2.127476 2.543108 2.179803 2.945014 14 H 4.268973 2.134260 2.474871 2.174646 2.278503 11 12 13 14 11 H 0.000000 12 C 2.174722 0.000000 13 H 2.283714 1.110371 0.000000 14 H 2.805344 1.109941 1.767462 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 -1.294560 0.708931 -0.024966 2 1 0 -2.271920 1.184598 -0.065691 3 6 0 -1.269476 -0.751268 0.027908 4 1 0 -2.230390 -1.259261 0.074008 5 6 0 -0.156350 1.418072 -0.020718 6 1 0 -0.156479 2.506079 -0.054810 7 6 0 -0.108461 -1.422545 0.013197 8 1 0 -0.071937 -2.509990 0.040790 9 6 0 1.201708 0.789008 0.058310 10 1 0 1.669284 1.091867 1.020796 11 1 0 1.847066 1.223710 -0.734030 12 6 0 1.230257 -0.748460 -0.056162 13 1 0 1.716383 -1.039360 -1.011139 14 1 0 1.879286 -1.160069 0.744656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762405 4.9729096 2.5972188 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 132.6630772030 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000378 0.000374 -0.003946 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315977367957E-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 0.000237574 0.000396393 0.000343686 2 1 -0.000109675 0.000081727 -0.000195826 3 6 -0.000657692 0.000012866 -0.000459672 4 1 0.000025338 0.000027153 0.000043288 5 6 0.000313020 0.000054209 0.000456128 6 1 0.000069923 0.000000610 -0.000259103 7 6 0.000300261 -0.000505976 0.000191571 8 1 -0.000074097 -0.000035057 0.000154965 9 6 0.000761979 -0.001008938 -0.000120400 10 1 -0.000112274 0.000383714 -0.000075082 11 1 -0.000113501 0.000037396 0.000190986 12 6 -0.000819063 0.000560615 0.000215497 13 1 0.000081879 0.000151067 -0.000448960 14 1 0.000096326 -0.000155778 -0.000037079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008938 RMS 0.000343564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579180 RMS 0.000167314 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 12 13 14 DE= -6.03D-05 DEPred=-6.07D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 5.0454D+00 2.8476D-01 Trust test= 9.93D-01 RLast= 9.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.00869 0.00973 0.01393 0.01603 Eigenvalues --- 0.01769 0.01862 0.03274 0.03649 0.04432 Eigenvalues --- 0.05546 0.08184 0.10064 0.10230 0.12635 Eigenvalues --- 0.15910 0.15997 0.16025 0.16115 0.18316 Eigenvalues --- 0.21985 0.22212 0.25116 0.33178 0.33643 Eigenvalues --- 0.36186 0.36457 0.37128 0.37228 0.37242 Eigenvalues --- 0.37355 0.37496 0.39812 0.40698 0.48923 Eigenvalues --- 0.71175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.76880612D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97530 0.07965 -0.05495 Iteration 1 RMS(Cart)= 0.00847640 RMS(Int)= 0.00004216 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00006 0.00004 -0.00024 -0.00019 2.05531 R2 2.76159 0.00058 0.00027 0.00025 0.00053 2.76212 R3 2.53422 0.00053 0.00041 0.00011 0.00053 2.53475 R4 2.05584 0.00000 0.00014 0.00001 0.00016 2.05600 R5 2.53448 0.00017 0.00034 -0.00052 -0.00018 2.53430 R6 2.05704 0.00007 -0.00004 -0.00047 -0.00051 2.05653 R7 2.83225 0.00037 -0.00058 0.00159 0.00101 2.83326 R8 2.05679 0.00008 0.00000 0.00022 0.00022 2.05702 R9 2.83545 -0.00031 0.00046 -0.00103 -0.00057 2.83488 R10 2.10153 -0.00025 0.00032 -0.00096 -0.00064 2.10089 R11 2.09858 -0.00022 -0.00027 -0.00169 -0.00196 2.09662 R12 2.91394 0.00036 0.00092 0.00154 0.00245 2.91639 R13 2.09830 0.00034 -0.00061 0.00056 -0.00005 2.09824 R14 2.09748 0.00009 0.00008 0.00033 0.00041 2.09789 A1 2.04174 -0.00010 0.00025 -0.00131 -0.00105 2.04069 A2 2.13117 0.00012 -0.00026 0.00085 0.00059 2.13176 A3 2.11027 -0.00002 0.00000 0.00048 0.00044 2.11072 A4 2.04086 0.00000 0.00018 -0.00020 -0.00001 2.04085 A5 2.11130 -0.00008 0.00012 -0.00049 -0.00040 2.11090 A6 2.13101 0.00008 -0.00031 0.00072 0.00042 2.13143 A7 2.12743 0.00007 -0.00011 -0.00059 -0.00069 2.12674 A8 2.14991 -0.00004 -0.00006 0.00018 0.00007 2.14998 A9 2.00565 -0.00003 0.00019 0.00056 0.00076 2.00641 A10 2.12803 -0.00003 0.00005 -0.00014 -0.00008 2.12795 A11 2.15077 0.00001 -0.00005 -0.00051 -0.00060 2.15017 A12 2.00434 0.00002 0.00000 0.00061 0.00063 2.00497 A13 1.88842 -0.00009 -0.00064 0.00016 -0.00047 1.88795 A14 1.90145 0.00006 0.00096 0.00066 0.00163 1.90308 A15 2.01679 -0.00023 0.00027 -0.00291 -0.00270 2.01409 A16 1.84063 0.00001 -0.00006 0.00233 0.00226 1.84289 A17 1.90498 0.00021 -0.00061 0.00146 0.00086 1.90584 A18 1.90346 0.00006 0.00007 -0.00120 -0.00112 1.90234 A19 2.01306 0.00036 -0.00027 0.00098 0.00065 2.01371 A20 1.88880 -0.00008 0.00023 0.00188 0.00212 1.89093 A21 1.89838 -0.00004 -0.00081 0.00205 0.00124 1.89963 A22 1.91046 -0.00019 -0.00004 -0.00396 -0.00398 1.90648 A23 1.90394 -0.00019 -0.00074 -0.00125 -0.00199 1.90195 A24 1.84146 0.00012 0.00187 0.00030 0.00216 1.84361 D1 -0.05278 -0.00014 -0.00112 -0.01461 -0.01572 -0.06850 D2 3.08345 -0.00009 -0.00210 -0.00927 -0.01137 3.07207 D3 3.08705 0.00001 -0.00001 -0.00819 -0.00819 3.07885 D4 -0.05991 0.00006 -0.00099 -0.00285 -0.00385 -0.06375 D5 0.00336 -0.00002 -0.00163 -0.00112 -0.00274 0.00062 D6 3.12285 0.00016 -0.00037 0.00781 0.00744 3.13029 D7 -3.13638 -0.00017 -0.00279 -0.00788 -0.01067 3.13614 D8 -0.01689 0.00001 -0.00153 0.00106 -0.00049 -0.01737 D9 -3.12951 -0.00005 0.00236 -0.00153 0.00084 -3.12866 D10 0.00070 -0.00012 0.00263 -0.00568 -0.00304 -0.00234 D11 0.00644 0.00000 0.00133 0.00408 0.00542 0.01186 D12 3.13665 -0.00006 0.00160 -0.00007 0.00153 3.13819 D13 -2.00251 -0.00010 0.00338 0.00802 0.01140 -1.99111 D14 2.28796 -0.00009 0.00329 0.00486 0.00814 2.29610 D15 0.13860 -0.00005 0.00226 0.00803 0.01027 0.14887 D16 1.11840 0.00007 0.00455 0.01637 0.02092 1.13932 D17 -0.87433 0.00008 0.00446 0.01321 0.01767 -0.85666 D18 -3.02368 0.00012 0.00342 0.01638 0.01980 -3.00389 D19 0.12152 0.00013 -0.00176 0.01475 0.01299 0.13451 D20 -2.02445 0.00018 -0.00171 0.01779 0.01609 -2.00835 D21 2.26642 0.00010 -0.00360 0.01541 0.01180 2.27822 D22 -3.03072 0.00007 -0.00151 0.01086 0.00935 -3.02137 D23 1.10650 0.00012 -0.00146 0.01390 0.01245 1.11896 D24 -0.88582 0.00004 -0.00335 0.01152 0.00817 -0.87766 D25 -0.18099 -0.00005 -0.00065 -0.01503 -0.01568 -0.19666 D26 1.95343 -0.00004 -0.00057 -0.01496 -0.01553 1.93791 D27 -2.32293 -0.00010 0.00124 -0.01745 -0.01621 -2.33914 D28 1.95130 -0.00016 -0.00179 -0.01575 -0.01755 1.93376 D29 -2.19746 -0.00015 -0.00171 -0.01568 -0.01740 -2.21486 D30 -0.19063 -0.00021 0.00009 -0.01817 -0.01808 -0.20872 D31 -2.32928 0.00000 -0.00216 -0.01284 -0.01500 -2.34428 D32 -0.19486 0.00001 -0.00208 -0.01277 -0.01485 -0.20971 D33 1.81197 -0.00005 -0.00028 -0.01526 -0.01554 1.79643 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.025005 0.001800 NO RMS Displacement 0.008478 0.001200 NO Predicted change in Energy=-1.870357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149478 1.550453 0.168792 2 1 0 0.194663 2.635118 0.235025 3 6 0 -1.179070 0.941232 0.184121 4 1 0 -2.025907 1.609243 0.326749 5 6 0 1.253410 0.794942 0.070241 6 1 0 2.249459 1.233003 0.052419 7 6 0 -1.332941 -0.381733 0.027201 8 1 0 -2.315315 -0.850583 0.024139 9 6 0 1.219089 -0.701907 -0.008228 10 1 0 1.692021 -1.108277 0.912193 11 1 0 1.864254 -1.035234 -0.847040 12 6 0 -0.183341 -1.324022 -0.175228 13 1 0 -0.268732 -1.766470 -1.190022 14 1 0 -0.287688 -2.173883 0.531383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087625 0.000000 3 C 1.461651 2.181510 0.000000 4 H 2.181905 2.447809 1.087987 0.000000 5 C 1.341333 2.129400 2.439534 3.388628 0.000000 6 H 2.127025 2.494284 3.443440 4.300647 1.088269 7 C 2.439458 3.387943 1.341096 2.129300 2.841765 8 H 3.443995 4.300532 2.127733 2.495210 3.930098 9 C 2.499706 3.499194 2.913429 3.997953 1.499297 10 H 3.162424 4.088232 3.601907 4.642268 2.126853 11 H 3.264682 4.174911 3.772470 4.848133 2.136371 12 C 2.914056 3.998248 2.500397 3.500154 2.571871 13 H 3.608774 4.649675 3.169958 4.096791 3.235121 14 H 3.767394 4.842208 3.258695 4.168372 3.376619 6 7 8 9 10 6 H 0.000000 7 C 3.929580 0.000000 8 H 5.017897 1.088526 0.000000 9 C 2.192993 2.572280 3.537678 0.000000 10 H 2.555688 3.234420 4.112637 1.111744 0.000000 11 H 2.470286 3.378374 4.273388 1.109482 1.769152 12 C 3.536767 1.500155 2.192989 1.543285 2.178535 13 H 4.108745 2.128772 2.549811 2.177968 2.949081 14 H 4.274739 2.135077 2.473800 2.174459 2.280302 11 12 13 14 11 H 0.000000 12 C 2.174253 0.000000 13 H 2.280783 1.110342 0.000000 14 H 2.797753 1.110157 1.769061 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 -1.281637 0.731094 -0.026090 2 1 0 -2.250576 1.222473 -0.077411 3 6 0 -1.282409 -0.729491 0.029706 4 1 0 -2.252063 -1.220115 0.082375 5 6 0 -0.131191 1.420743 -0.020453 6 1 0 -0.113041 2.507884 -0.066542 7 6 0 -0.133322 -1.420803 0.014719 8 1 0 -0.115743 -2.508802 0.043669 9 6 0 1.216172 0.768508 0.063766 10 1 0 1.680759 1.056267 1.031924 11 1 0 1.874315 1.194787 -0.721144 12 6 0 1.215994 -0.769670 -0.061676 13 1 0 1.689250 -1.058242 -1.023764 14 1 0 1.865457 -1.196541 0.731058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0742067 4.9725169 2.5974486 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 132.6589901066 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000369 -0.000041 0.008692 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315724719431E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000271820 0.000117706 -0.000178482 2 1 -0.000003563 0.000097794 0.000065579 3 6 -0.000435907 0.000100438 0.000180066 4 1 0.000063363 0.000003430 -0.000108445 5 6 -0.000035252 0.000091260 -0.000297773 6 1 0.000210852 -0.000045888 0.000133193 7 6 0.000234384 -0.000572111 -0.000127660 8 1 0.000005895 -0.000054294 0.000211546 9 6 -0.000304947 -0.000403814 0.000362048 10 1 -0.000079351 0.000272633 -0.000038031 11 1 0.000199759 -0.000035788 -0.000005482 12 6 0.000157987 0.000405763 0.000415543 13 1 -0.000277320 0.000096519 -0.000379651 14 1 -0.000007721 -0.000073648 -0.000232450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572111 RMS 0.000226421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397248 RMS 0.000121999 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 12 13 14 15 DE= -2.53D-05 DEPred=-1.87D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.0454D+00 2.2118D-01 Trust test= 1.35D+00 RLast= 7.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00712 0.01046 0.01436 0.01609 Eigenvalues --- 0.01790 0.02289 0.03311 0.03673 0.04460 Eigenvalues --- 0.05661 0.09033 0.10005 0.11197 0.13134 Eigenvalues --- 0.15836 0.16020 0.16021 0.16367 0.18631 Eigenvalues --- 0.21981 0.22236 0.25949 0.32982 0.33821 Eigenvalues --- 0.35978 0.36993 0.37097 0.37229 0.37252 Eigenvalues --- 0.37485 0.37552 0.39758 0.41892 0.49705 Eigenvalues --- 0.71570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.33853245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74202 -0.55394 -0.17586 -0.01222 Iteration 1 RMS(Cart)= 0.02249952 RMS(Int)= 0.00026705 Iteration 2 RMS(Cart)= 0.00031421 RMS(Int)= 0.00008212 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00010 -0.00027 0.00016 -0.00011 2.05520 R2 2.76212 0.00040 -0.00044 0.00117 0.00080 2.76292 R3 2.53475 0.00008 -0.00013 0.00072 0.00062 2.53537 R4 2.05600 -0.00006 0.00029 -0.00002 0.00027 2.05627 R5 2.53430 0.00028 -0.00064 0.00076 0.00016 2.53446 R6 2.05653 0.00017 -0.00067 0.00017 -0.00050 2.05603 R7 2.83326 0.00007 0.00103 0.00072 0.00171 2.83497 R8 2.05702 0.00002 0.00016 0.00027 0.00043 2.05744 R9 2.83488 -0.00037 -0.00052 -0.00160 -0.00214 2.83274 R10 2.10089 -0.00016 -0.00025 -0.00094 -0.00119 2.09970 R11 2.09662 0.00013 -0.00233 -0.00134 -0.00367 2.09294 R12 2.91639 -0.00011 0.00210 0.00268 0.00471 2.92109 R13 2.09824 0.00033 -0.00081 0.00099 0.00017 2.09841 R14 2.09789 -0.00009 0.00043 0.00030 0.00073 2.09862 A1 2.04069 0.00003 -0.00099 -0.00088 -0.00184 2.03885 A2 2.13176 0.00005 0.00059 0.00098 0.00160 2.13336 A3 2.11072 -0.00008 0.00040 -0.00006 0.00025 2.11097 A4 2.04085 0.00000 -0.00010 -0.00026 -0.00032 2.04053 A5 2.11090 -0.00007 -0.00021 -0.00083 -0.00113 2.10978 A6 2.13143 0.00007 0.00032 0.00108 0.00144 2.13287 A7 2.12674 0.00014 -0.00106 0.00003 -0.00095 2.12579 A8 2.14998 -0.00005 0.00006 -0.00035 -0.00050 2.14948 A9 2.00641 -0.00010 0.00108 0.00032 0.00148 2.00789 A10 2.12795 0.00002 -0.00005 -0.00016 -0.00013 2.12782 A11 2.15017 0.00000 -0.00027 -0.00073 -0.00121 2.14896 A12 2.00497 -0.00002 0.00028 0.00082 0.00118 2.00615 A13 1.88795 -0.00007 -0.00027 -0.00095 -0.00113 1.88681 A14 1.90308 -0.00015 0.00235 0.00063 0.00307 1.90614 A15 2.01409 0.00007 -0.00252 -0.00310 -0.00595 2.00814 A16 1.84289 0.00000 0.00230 0.00228 0.00453 1.84742 A17 1.90584 0.00004 0.00007 0.00179 0.00191 1.90775 A18 1.90234 0.00010 -0.00145 -0.00017 -0.00151 1.90084 A19 2.01371 0.00011 0.00018 -0.00059 -0.00074 2.01296 A20 1.89093 -0.00021 0.00318 0.00089 0.00416 1.89508 A21 1.89963 -0.00004 0.00141 0.00164 0.00315 1.90278 A22 1.90648 0.00017 -0.00422 -0.00214 -0.00625 1.90023 A23 1.90195 -0.00003 -0.00214 -0.00151 -0.00357 1.89838 A24 1.84361 -0.00001 0.00182 0.00198 0.00371 1.84733 D1 -0.06850 0.00007 -0.01123 -0.00474 -0.01599 -0.08449 D2 3.07207 0.00004 -0.00763 -0.00508 -0.01276 3.05932 D3 3.07885 -0.00003 -0.00728 -0.01323 -0.02050 3.05835 D4 -0.06375 -0.00005 -0.00369 -0.01357 -0.01727 -0.08103 D5 0.00062 0.00003 -0.00519 -0.00382 -0.00903 -0.00842 D6 3.13029 -0.00003 0.00030 -0.00479 -0.00452 3.12577 D7 3.13614 0.00012 -0.00935 0.00512 -0.00428 3.13186 D8 -0.01737 0.00006 -0.00385 0.00415 0.00023 -0.01714 D9 -3.12866 -0.00005 0.00538 0.00184 0.00724 -3.12142 D10 -0.00234 -0.00003 0.00039 -0.00325 -0.00283 -0.00517 D11 0.01186 -0.00008 0.00916 0.00148 0.01064 0.02250 D12 3.13819 -0.00006 0.00418 -0.00360 0.00057 3.13876 D13 -1.99111 -0.00004 0.01506 0.01989 0.03496 -1.95615 D14 2.29610 0.00008 0.01129 0.01739 0.02863 2.32473 D15 0.14887 0.00002 0.01317 0.01936 0.03248 0.18136 D16 1.13932 -0.00009 0.02019 0.01898 0.03918 1.17850 D17 -0.85666 0.00002 0.01642 0.01648 0.03285 -0.82381 D18 -3.00389 -0.00004 0.01830 0.01845 0.03670 -2.96718 D19 0.13451 0.00011 0.00935 0.02662 0.03599 0.17050 D20 -2.00835 -0.00003 0.01227 0.02914 0.04147 -1.96688 D21 2.27822 0.00011 0.00777 0.02549 0.03323 2.31145 D22 -3.02137 0.00013 0.00468 0.02186 0.02656 -2.99481 D23 1.11896 -0.00001 0.00761 0.02438 0.03204 1.15099 D24 -0.87766 0.00013 0.00310 0.02073 0.02380 -0.85386 D25 -0.19666 -0.00012 -0.01513 -0.03297 -0.04807 -0.24474 D26 1.93791 -0.00018 -0.01412 -0.03389 -0.04801 1.88990 D27 -2.33914 -0.00011 -0.01543 -0.03352 -0.04889 -2.38803 D28 1.93376 -0.00013 -0.01723 -0.03502 -0.05228 1.88148 D29 -2.21486 -0.00019 -0.01622 -0.03593 -0.05221 -2.26707 D30 -0.20872 -0.00012 -0.01753 -0.03557 -0.05309 -0.26181 D31 -2.34428 -0.00005 -0.01525 -0.03143 -0.04667 -2.39095 D32 -0.20971 -0.00011 -0.01424 -0.03235 -0.04660 -0.25631 D33 1.79643 -0.00005 -0.01555 -0.03198 -0.04749 1.74895 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.068230 0.001800 NO RMS Displacement 0.022518 0.001200 NO Predicted change in Energy=-3.173974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149510 1.549682 0.158086 2 1 0 0.192359 2.635046 0.212428 3 6 0 -1.178626 0.939382 0.193483 4 1 0 -2.023212 1.606648 0.353038 5 6 0 1.253812 0.793883 0.061442 6 1 0 2.248246 1.233795 0.025003 7 6 0 -1.332565 -0.383775 0.037533 8 1 0 -2.314756 -0.853513 0.042502 9 6 0 1.219952 -0.704876 0.005018 10 1 0 1.667650 -1.095976 0.943730 11 1 0 1.879875 -1.053823 -0.813136 12 6 0 -0.184578 -1.321243 -0.186844 13 1 0 -0.259114 -1.732003 -1.215815 14 1 0 -0.289174 -2.191343 0.495277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087567 0.000000 3 C 1.462076 2.180650 0.000000 4 H 2.182195 2.446656 1.088131 0.000000 5 C 1.341662 2.130578 2.440360 3.388879 0.000000 6 H 2.126544 2.495056 3.443620 4.300230 1.088003 7 C 2.439127 3.386630 1.341179 2.130334 2.841971 8 H 3.444027 4.299365 2.127924 2.496763 3.930516 9 C 2.500461 3.500577 2.914151 3.997796 1.500202 10 H 3.149840 4.078212 3.578664 4.612544 2.126326 11 H 3.273481 4.184166 3.786895 4.865404 2.137957 12 C 2.910808 3.994211 2.498640 3.499228 2.569897 13 H 3.581066 4.616797 3.157201 4.089001 3.209428 14 H 3.781721 4.858591 3.268584 4.177542 3.388302 6 7 8 9 10 6 H 0.000000 7 C 3.929237 0.000000 8 H 5.017784 1.088751 0.000000 9 C 2.194591 2.572840 3.538030 0.000000 10 H 2.570794 3.213987 4.090301 1.111114 0.000000 11 H 2.464015 3.390040 4.285694 1.107537 1.770139 12 C 3.534364 1.499021 2.192951 1.545776 2.181671 13 H 4.077063 2.130937 2.565301 2.175560 2.963205 14 H 4.288499 2.136702 2.469368 2.174258 2.286941 11 12 13 14 11 H 0.000000 12 C 2.173872 0.000000 13 H 2.279771 1.110432 0.000000 14 H 2.776809 1.110542 1.771929 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 -1.264715 0.757679 -0.033736 2 1 0 -2.223454 1.267473 -0.094828 3 6 0 -1.297277 -0.702349 0.036434 4 1 0 -2.277214 -1.170465 0.104401 5 6 0 -0.099758 1.423135 -0.023776 6 1 0 -0.059063 2.508687 -0.084367 7 6 0 -0.162993 -1.417803 0.019427 8 1 0 -0.168346 -2.506048 0.052207 9 6 0 1.233127 0.742457 0.079667 10 1 0 1.677321 1.000910 1.064790 11 1 0 1.918151 1.164894 -0.681206 12 6 0 1.197063 -0.794921 -0.077154 13 1 0 1.641792 -1.066522 -1.057720 14 1 0 1.858132 -1.248112 0.691552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723028 4.9731871 2.5999640 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 132.6645587604 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001045 -0.000008 0.010644 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315255575631E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000279083 -0.000255966 0.000312904 2 1 0.000178457 0.000097775 -0.000124819 3 6 -0.000182635 0.000104703 0.000488462 4 1 0.000109361 -0.000122572 -0.000278679 5 6 -0.000288713 0.000131983 -0.000909140 6 1 0.000342350 -0.000125369 0.000377519 7 6 -0.000311995 -0.000248467 -0.000731655 8 1 0.000135324 -0.000068823 0.000479706 9 6 -0.002266003 0.000593445 0.000701195 10 1 -0.000031833 0.000081442 0.000043656 11 1 0.000743454 -0.000299111 -0.000333996 12 6 0.002325840 -0.000037157 0.000807849 13 1 -0.000871580 0.000063520 -0.000230150 14 1 -0.000161110 0.000084596 -0.000602853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325840 RMS 0.000633487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084670 RMS 0.000274753 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 12 13 14 15 16 DE= -4.69D-05 DEPred=-3.17D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D+00 5.7725D-01 Trust test= 1.48D+00 RLast= 1.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00611 0.01036 0.01466 0.01647 Eigenvalues --- 0.01897 0.02345 0.03374 0.03741 0.04475 Eigenvalues --- 0.05813 0.08959 0.09947 0.12100 0.14113 Eigenvalues --- 0.15874 0.16018 0.16027 0.17148 0.19040 Eigenvalues --- 0.21973 0.22327 0.28704 0.33726 0.34815 Eigenvalues --- 0.35659 0.36919 0.37221 0.37229 0.37278 Eigenvalues --- 0.37506 0.39676 0.39858 0.46046 0.58189 Eigenvalues --- 0.72705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08346145D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63982 0.40200 -0.83578 -0.25703 0.05099 Iteration 1 RMS(Cart)= 0.04981633 RMS(Int)= 0.00131334 Iteration 2 RMS(Cart)= 0.00153410 RMS(Int)= 0.00044107 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00044107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00010 -0.00044 0.00010 -0.00034 2.05486 R2 2.76292 0.00024 -0.00003 0.00118 0.00157 2.76449 R3 2.53537 -0.00042 -0.00002 0.00019 0.00039 2.53576 R4 2.05627 -0.00020 0.00034 -0.00017 0.00017 2.05644 R5 2.53446 0.00022 -0.00095 0.00075 0.00002 2.53448 R6 2.05603 0.00025 -0.00109 0.00015 -0.00094 2.05509 R7 2.83497 -0.00036 0.00307 0.00096 0.00386 2.83883 R8 2.05744 -0.00009 0.00050 0.00028 0.00078 2.05822 R9 2.83274 -0.00003 -0.00258 -0.00118 -0.00394 2.82880 R10 2.09970 0.00000 -0.00158 -0.00089 -0.00246 2.09724 R11 2.09294 0.00078 -0.00492 -0.00152 -0.00644 2.08651 R12 2.92109 -0.00108 0.00479 0.00163 0.00598 2.92708 R13 2.09841 0.00025 0.00002 0.00086 0.00087 2.09929 R14 2.09862 -0.00042 0.00092 0.00014 0.00106 2.09968 A1 2.03885 0.00027 -0.00276 -0.00059 -0.00315 2.03570 A2 2.13336 -0.00011 0.00208 0.00110 0.00337 2.13674 A3 2.11097 -0.00016 0.00068 -0.00051 -0.00022 2.11075 A4 2.04053 0.00006 -0.00050 -0.00019 -0.00050 2.04003 A5 2.10978 -0.00003 -0.00120 -0.00117 -0.00282 2.10695 A6 2.13287 -0.00003 0.00172 0.00136 0.00327 2.13614 A7 2.12579 0.00029 -0.00172 0.00043 -0.00082 2.12497 A8 2.14948 -0.00012 -0.00017 -0.00135 -0.00252 2.14696 A9 2.00789 -0.00018 0.00201 0.00090 0.00336 2.01126 A10 2.12782 0.00009 -0.00021 0.00001 0.00023 2.12806 A11 2.14896 -0.00008 -0.00118 -0.00151 -0.00380 2.14516 A12 2.00615 -0.00001 0.00124 0.00140 0.00309 2.00924 A13 1.88681 -0.00011 -0.00042 -0.00128 -0.00121 1.88560 A14 1.90614 -0.00035 0.00365 0.00232 0.00646 1.91260 A15 2.00814 0.00057 -0.00742 -0.00466 -0.01380 1.99434 A16 1.84742 -0.00002 0.00592 0.00275 0.00844 1.85586 A17 1.90775 -0.00020 0.00227 0.00156 0.00412 1.91187 A18 1.90084 0.00006 -0.00280 -0.00008 -0.00224 1.89859 A19 2.01296 -0.00020 0.00022 -0.00275 -0.00436 2.00860 A20 1.89508 -0.00051 0.00612 0.00061 0.00721 1.90229 A21 1.90278 -0.00001 0.00470 0.00326 0.00855 1.91132 A22 1.90023 0.00073 -0.00930 -0.00125 -0.00999 1.89023 A23 1.89838 0.00019 -0.00414 -0.00147 -0.00511 1.89327 A24 1.84733 -0.00020 0.00270 0.00202 0.00434 1.85166 D1 -0.08449 0.00005 -0.02492 -0.01710 -0.04208 -0.12657 D2 3.05932 0.00002 -0.01686 -0.01573 -0.03277 3.02654 D3 3.05835 0.00003 -0.02278 -0.01995 -0.04262 3.01573 D4 -0.08103 0.00000 -0.01472 -0.01858 -0.03332 -0.11435 D5 -0.00842 0.00024 -0.00977 -0.00127 -0.01115 -0.01957 D6 3.12577 0.00004 0.00034 -0.00429 -0.00406 3.12171 D7 3.13186 0.00026 -0.01203 0.00173 -0.01058 3.12128 D8 -0.01714 0.00006 -0.00192 -0.00128 -0.00349 -0.02063 D9 -3.12142 -0.00023 0.00731 0.00131 0.00874 -3.11268 D10 -0.00517 -0.00005 -0.00547 -0.00379 -0.00911 -0.01428 D11 0.02250 -0.00027 0.01580 0.00276 0.01857 0.04108 D12 3.13876 -0.00009 0.00302 -0.00234 0.00072 3.13948 D13 -1.95615 0.00000 0.03664 0.04089 0.07758 -1.87857 D14 2.32473 0.00027 0.02803 0.03712 0.06486 2.38959 D15 0.18136 0.00006 0.03417 0.03875 0.07265 0.25401 D16 1.17850 -0.00018 0.04610 0.03806 0.08423 1.26273 D17 -0.82381 0.00009 0.03748 0.03428 0.07152 -0.75229 D18 -2.96718 -0.00013 0.04363 0.03592 0.07930 -2.88788 D19 0.17050 0.00007 0.03829 0.04147 0.07982 0.25032 D20 -1.96688 -0.00035 0.04556 0.04456 0.09038 -1.87650 D21 2.31145 0.00017 0.03672 0.04012 0.07665 2.38810 D22 -2.99481 0.00024 0.02632 0.03668 0.06305 -2.93176 D23 1.15099 -0.00019 0.03359 0.03977 0.07361 1.22461 D24 -0.85386 0.00033 0.02475 0.03533 0.05989 -0.79397 D25 -0.24474 -0.00011 -0.04966 -0.05583 -0.10533 -0.35007 D26 1.88990 -0.00036 -0.04870 -0.05794 -0.10664 1.78325 D27 -2.38803 -0.00010 -0.05279 -0.05701 -0.10948 -2.49751 D28 1.88148 0.00000 -0.05367 -0.05958 -0.11341 1.76807 D29 -2.26707 -0.00025 -0.05272 -0.06169 -0.11472 -2.38179 D30 -0.26181 0.00001 -0.05681 -0.06075 -0.11756 -0.37937 D31 -2.39095 -0.00010 -0.04692 -0.05550 -0.10234 -2.49329 D32 -0.25631 -0.00035 -0.04597 -0.05761 -0.10365 -0.35996 D33 1.74895 -0.00009 -0.05006 -0.05667 -0.10649 1.64246 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.159904 0.001800 NO RMS Displacement 0.049942 0.001200 NO Predicted change in Energy=-5.811159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149590 1.547258 0.136673 2 1 0 0.187007 2.633760 0.159546 3 6 0 -1.176794 0.934919 0.213102 4 1 0 -2.015402 1.600219 0.408898 5 6 0 1.254113 0.791091 0.042580 6 1 0 2.245072 1.232503 -0.033744 7 6 0 -1.330236 -0.388629 0.059912 8 1 0 -2.310917 -0.861727 0.086661 9 6 0 1.219600 -0.710737 0.034888 10 1 0 1.610880 -1.068450 1.009884 11 1 0 1.911219 -1.092878 -0.736305 12 6 0 -0.185477 -1.313959 -0.212309 13 1 0 -0.238408 -1.653551 -1.268700 14 1 0 -0.290867 -2.227937 0.410659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087387 0.000000 3 C 1.462906 2.179193 0.000000 4 H 2.182682 2.445606 1.088221 0.000000 5 C 1.341869 2.132563 2.441120 3.388008 0.000000 6 H 2.125831 2.497302 3.443640 4.299161 1.087506 7 C 2.437916 3.383310 1.341190 2.132313 2.840932 8 H 3.443806 4.296902 2.128417 2.500468 3.929782 9 C 2.500764 3.502492 2.912498 3.993198 1.502245 10 H 3.120864 4.056705 3.524127 4.542345 2.126230 11 H 3.291769 4.202772 3.814335 4.897204 2.141913 12 C 2.901830 3.982651 2.494220 3.496706 2.562933 13 H 3.517213 4.538931 3.126736 4.069282 3.150135 14 H 3.810665 4.891577 3.290525 4.198666 3.411301 6 7 8 9 10 6 H 0.000000 7 C 3.926788 0.000000 8 H 5.015709 1.089161 0.000000 9 C 2.198292 2.570222 3.534123 0.000000 10 H 2.604946 3.164611 4.034299 1.109809 0.000000 11 H 2.452030 3.411298 4.307799 1.104132 1.771998 12 C 3.524759 1.496934 2.193488 1.548943 2.186534 13 H 4.002761 2.134789 2.599862 2.171181 2.992350 14 H 4.313134 2.141580 2.460103 2.173616 2.306539 11 12 13 14 11 H 0.000000 12 C 2.172460 0.000000 13 H 2.284446 1.110895 0.000000 14 H 2.730030 1.111104 1.775646 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 -1.234128 0.801018 -0.048635 2 1 0 -2.174468 1.339947 -0.136539 3 6 0 -1.319992 -0.656012 0.050277 4 1 0 -2.315160 -1.084598 0.151168 5 6 0 -0.046209 1.424837 -0.031027 6 1 0 0.034096 2.505520 -0.122385 7 6 0 -0.211437 -1.410641 0.029497 8 1 0 -0.253897 -2.498017 0.075135 9 6 0 1.259065 0.695633 0.114784 10 1 0 1.652909 0.896250 1.132780 11 1 0 1.997443 1.113612 -0.591757 12 6 0 1.162635 -0.833672 -0.111378 13 1 0 1.547655 -1.060890 -1.128343 14 1 0 1.851825 -1.338803 0.598841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0741936 4.9767603 2.6095668 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 132.7087940440 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.002385 -0.000018 0.017842 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.314607396018E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.000044884 -0.000505845 0.000544019 2 1 0.000507290 0.000122958 -0.000236939 3 6 0.000294210 0.000278744 0.001492203 4 1 0.000099206 -0.000308463 -0.000643993 5 6 -0.000155577 -0.000216167 -0.001799493 6 1 0.000560654 -0.000253015 0.000847750 7 6 -0.001653164 0.000059304 -0.001709003 8 1 0.000411169 -0.000064349 0.000849540 9 6 -0.005253788 0.002658493 0.000895719 10 1 0.000102416 -0.000250099 0.000293817 11 1 0.001758299 -0.000776355 -0.000778142 12 6 0.005737746 -0.001339461 0.001318911 13 1 -0.001879591 0.000072565 0.000005640 14 1 -0.000483987 0.000521690 -0.001080028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737746 RMS 0.001514605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169108 RMS 0.000616261 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 16 17 DE= -6.48D-05 DEPred=-5.81D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D+00 1.2785D+00 Trust test= 1.12D+00 RLast= 4.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00594 0.01037 0.01469 0.01646 Eigenvalues --- 0.01910 0.02353 0.03407 0.03844 0.04509 Eigenvalues --- 0.05889 0.08822 0.09843 0.12089 0.14184 Eigenvalues --- 0.15890 0.16008 0.16024 0.17305 0.19141 Eigenvalues --- 0.21953 0.22339 0.28694 0.33721 0.35015 Eigenvalues --- 0.35708 0.36908 0.37224 0.37230 0.37300 Eigenvalues --- 0.37505 0.39710 0.40250 0.47294 0.66216 Eigenvalues --- 0.73560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.64753284D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.10672 -4.98288 1.71977 0.96681 0.18958 Iteration 1 RMS(Cart)= 0.05562393 RMS(Int)= 0.00156028 Iteration 2 RMS(Cart)= 0.00191018 RMS(Int)= 0.00020481 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00020481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05486 0.00014 -0.00004 -0.00025 -0.00029 2.05457 R2 2.76449 0.00020 0.00126 0.00062 0.00172 2.76621 R3 2.53576 -0.00071 -0.00097 0.00156 0.00054 2.53630 R4 2.05644 -0.00038 -0.00074 -0.00018 -0.00093 2.05551 R5 2.53448 0.00043 0.00036 0.00000 0.00024 2.53473 R6 2.05509 0.00035 0.00034 -0.00067 -0.00032 2.05477 R7 2.83883 -0.00118 0.00164 0.00103 0.00278 2.84161 R8 2.05822 -0.00032 0.00016 -0.00059 -0.00044 2.05778 R9 2.82880 0.00076 -0.00130 0.00205 0.00078 2.82958 R10 2.09724 0.00037 -0.00118 0.00062 -0.00056 2.09668 R11 2.08651 0.00191 0.00008 -0.00125 -0.00117 2.08533 R12 2.92708 -0.00217 -0.00384 0.00237 -0.00129 2.92578 R13 2.09929 0.00006 0.00203 -0.00078 0.00125 2.10054 R14 2.09968 -0.00099 -0.00043 -0.00050 -0.00094 2.09875 A1 2.03570 0.00067 0.00011 -0.00005 0.00000 2.03570 A2 2.13674 -0.00040 0.00160 0.00044 0.00199 2.13872 A3 2.11075 -0.00027 -0.00174 -0.00038 -0.00199 2.10876 A4 2.04003 0.00017 -0.00001 0.00045 0.00039 2.04042 A5 2.10695 0.00006 -0.00230 -0.00055 -0.00267 2.10428 A6 2.13614 -0.00023 0.00218 0.00017 0.00230 2.13844 A7 2.12497 0.00057 0.00230 0.00073 0.00290 2.12787 A8 2.14696 -0.00028 -0.00396 -0.00304 -0.00656 2.14040 A9 2.01126 -0.00030 0.00148 0.00230 0.00365 2.01491 A10 2.12806 0.00025 0.00096 0.00070 0.00163 2.12969 A11 2.14516 -0.00028 -0.00401 -0.00319 -0.00672 2.13844 A12 2.00924 0.00005 0.00256 0.00237 0.00489 2.01413 A13 1.88560 -0.00018 0.00104 -0.00139 -0.00044 1.88516 A14 1.91260 -0.00073 0.00200 0.00500 0.00690 1.91951 A15 1.99434 0.00145 -0.00828 -0.00527 -0.01300 1.98134 A16 1.85586 -0.00008 0.00150 0.00118 0.00274 1.85859 A17 1.91187 -0.00059 0.00260 0.00006 0.00272 1.91460 A18 1.89859 0.00003 0.00153 0.00086 0.00209 1.90068 A19 2.00860 -0.00070 -0.00756 -0.00442 -0.01131 1.99729 A20 1.90229 -0.00102 -0.00075 -0.00032 -0.00119 1.90111 A21 1.91132 -0.00008 0.00684 0.00157 0.00822 1.91954 A22 1.89023 0.00164 0.00276 -0.00115 0.00127 1.89150 A23 1.89327 0.00063 0.00230 -0.00016 0.00209 1.89536 A24 1.85166 -0.00044 -0.00384 0.00527 0.00180 1.85346 D1 -0.12657 0.00019 -0.02515 -0.01241 -0.03746 -0.16403 D2 3.02654 0.00007 -0.02045 -0.01925 -0.03936 2.98718 D3 3.01573 0.00008 -0.02017 -0.01907 -0.03934 2.97639 D4 -0.11435 -0.00003 -0.01547 -0.02591 -0.04124 -0.15559 D5 -0.01957 0.00052 0.00840 -0.00700 0.00155 -0.01802 D6 3.12171 0.00008 0.00088 -0.00404 -0.00290 3.11881 D7 3.12128 0.00063 0.00316 0.00006 0.00354 3.12482 D8 -0.02063 0.00020 -0.00436 0.00302 -0.00091 -0.02154 D9 -3.11268 -0.00048 -0.00752 0.00753 -0.00021 -3.11289 D10 -0.01428 -0.00003 -0.00956 0.00423 -0.00554 -0.01982 D11 0.04108 -0.00060 -0.00249 0.00030 -0.00220 0.03888 D12 3.13948 -0.00015 -0.00454 -0.00300 -0.00753 3.13195 D13 -1.87857 0.00005 0.04398 0.04091 0.08493 -1.79363 D14 2.38959 0.00062 0.04046 0.03763 0.07824 2.46783 D15 0.25401 0.00012 0.04280 0.03644 0.07950 0.33351 D16 1.26273 -0.00036 0.03700 0.04370 0.08075 1.34349 D17 -0.75229 0.00021 0.03348 0.04042 0.07406 -0.67823 D18 -2.88788 -0.00029 0.03582 0.03922 0.07532 -2.81256 D19 0.25032 -0.00006 0.04952 0.03576 0.08509 0.33541 D20 -1.87650 -0.00093 0.05182 0.04058 0.09211 -1.78439 D21 2.38810 0.00021 0.05245 0.03360 0.08607 2.47417 D22 -2.93176 0.00036 0.04752 0.03263 0.08003 -2.85173 D23 1.22461 -0.00051 0.04982 0.03746 0.08706 1.31166 D24 -0.79397 0.00064 0.05045 0.03047 0.08101 -0.71296 D25 -0.35007 -0.00014 -0.06224 -0.05337 -0.11577 -0.46584 D26 1.78325 -0.00070 -0.06622 -0.05770 -0.12403 1.65923 D27 -2.49751 -0.00004 -0.06769 -0.05219 -0.12017 -2.61768 D28 1.76807 0.00019 -0.06455 -0.05877 -0.12323 1.64484 D29 -2.38179 -0.00037 -0.06852 -0.06310 -0.13149 -2.51328 D30 -0.37937 0.00029 -0.07000 -0.05759 -0.12763 -0.50700 D31 -2.49329 -0.00021 -0.06047 -0.05685 -0.11727 -2.61056 D32 -0.35996 -0.00077 -0.06444 -0.06118 -0.12553 -0.48549 D33 1.64246 -0.00011 -0.06592 -0.05568 -0.12167 1.52079 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.191198 0.001800 NO RMS Displacement 0.055865 0.001200 NO Predicted change in Energy=-4.950737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149320 1.544176 0.111213 2 1 0 0.181647 2.630851 0.098243 3 6 0 -1.172776 0.928376 0.236164 4 1 0 -2.004824 1.590860 0.464126 5 6 0 1.254358 0.787916 0.019895 6 1 0 2.243510 1.226139 -0.088902 7 6 0 -1.325788 -0.395454 0.083861 8 1 0 -2.301572 -0.874816 0.145719 9 6 0 1.214893 -0.714563 0.066325 10 1 0 1.542120 -1.035291 1.076808 11 1 0 1.945406 -1.133161 -0.647022 12 6 0 -0.182450 -1.305808 -0.241842 13 1 0 -0.223345 -1.563576 -1.322326 14 1 0 -0.291118 -2.263767 0.309482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087233 0.000000 3 C 1.463817 2.179886 0.000000 4 H 2.183360 2.448695 1.087729 0.000000 5 C 1.342154 2.133836 2.440796 3.385902 0.000000 6 H 2.127634 2.501903 3.444610 4.299675 1.087335 7 C 2.436977 3.380989 1.341319 2.133340 2.839297 8 H 3.443774 4.296316 2.129287 2.503798 3.927486 9 C 2.497871 3.501486 2.903284 3.979924 1.503713 10 H 3.086409 4.031014 3.454466 4.455655 2.126959 11 H 3.311944 4.223038 3.840965 4.925369 2.147757 12 C 2.890870 3.968061 2.490144 3.494299 2.552764 13 H 3.442678 4.446937 3.088711 4.039251 3.084587 14 H 3.838454 4.921932 3.312473 4.221239 3.432947 6 7 8 9 10 6 H 0.000000 7 C 3.924194 0.000000 8 H 5.012667 1.088930 0.000000 9 C 2.201924 2.560702 3.521010 0.000000 10 H 2.639108 3.101650 3.958112 1.109514 0.000000 11 H 2.442674 3.432070 4.328048 1.103511 1.773078 12 C 3.509904 1.497347 2.196960 1.548259 2.187729 13 H 3.922909 2.134772 2.636015 2.172027 3.025193 14 H 4.331569 2.147566 2.449067 2.174219 2.336387 11 12 13 14 11 H 0.000000 12 C 2.172959 0.000000 13 H 2.311877 1.111559 0.000000 14 H 2.682388 1.110609 1.776980 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 -1.222485 0.812197 -0.065997 2 1 0 -2.156037 1.356746 -0.184411 3 6 0 -1.323324 -0.642068 0.067060 4 1 0 -2.320656 -1.056595 0.196104 5 6 0 -0.028207 1.424051 -0.039271 6 1 0 0.068520 2.501210 -0.151835 7 6 0 -0.222195 -1.407510 0.039713 8 1 0 -0.271687 -2.493031 0.110168 9 6 0 1.262043 0.676093 0.152996 10 1 0 1.591346 0.824104 1.202126 11 1 0 2.049006 1.111161 -0.486647 12 6 0 1.149587 -0.838059 -0.149992 13 1 0 1.469112 -1.009840 -1.200686 14 1 0 1.877881 -1.381979 0.488124 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0792764 4.9860366 2.6256849 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 132.7892031966 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002811 0.000046 0.005119 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.312780797045E-01 A.U. after 11 cycles NFock= 10 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 0.000003616 -0.000542022 0.000823172 2 1 0.000559951 0.000085585 -0.000276740 3 6 0.000601274 0.000469468 0.001157874 4 1 -0.000027663 -0.000275461 -0.000511327 5 6 0.000068132 -0.000514452 -0.001781545 6 1 0.000375004 -0.000280676 0.000853409 7 6 -0.002098885 -0.000112331 -0.001567953 8 1 0.000576153 -0.000080244 0.000767742 9 6 -0.005410156 0.003290294 0.000279671 10 1 0.000138878 -0.000364066 0.000407056 11 1 0.001730509 -0.000784141 -0.000574340 12 6 0.005808113 -0.001705715 0.001302465 13 1 -0.001842178 0.000042243 0.000197578 14 1 -0.000482749 0.000771519 -0.001077060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808113 RMS 0.001573732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184619 RMS 0.000646971 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 17 18 DE= -1.83D-04 DEPred=-4.95D-05 R= 3.69D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D+00 1.4207D+00 Trust test= 3.69D+00 RLast= 4.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00576 0.01035 0.01493 0.01669 Eigenvalues --- 0.01710 0.02263 0.03342 0.03888 0.04557 Eigenvalues --- 0.05332 0.07370 0.09630 0.09730 0.12446 Eigenvalues --- 0.15794 0.15985 0.16022 0.16103 0.18436 Eigenvalues --- 0.21590 0.21983 0.24520 0.32587 0.33784 Eigenvalues --- 0.35592 0.36115 0.36986 0.37224 0.37258 Eigenvalues --- 0.37431 0.37510 0.39757 0.40993 0.49705 Eigenvalues --- 0.72264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.16439630D-05. DidBck=F Rises=F En-DIIS coefs: 0.91693 0.00000 0.00000 0.00000 0.08307 Iteration 1 RMS(Cart)= 0.11302476 RMS(Int)= 0.04706627 Iteration 2 RMS(Cart)= 0.04385042 RMS(Int)= 0.00313438 Iteration 3 RMS(Cart)= 0.00129397 RMS(Int)= 0.00289161 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00289161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00011 0.00008 -0.00069 -0.00062 2.05396 R2 2.76621 0.00022 -0.00038 0.00627 0.00840 2.77462 R3 2.53630 -0.00080 -0.00017 0.00083 0.00223 2.53853 R4 2.05551 -0.00025 0.00003 -0.00332 -0.00329 2.05222 R5 2.53473 0.00066 -0.00002 0.00327 0.00445 2.53917 R6 2.05477 0.00014 0.00019 -0.00110 -0.00091 2.05386 R7 2.84161 -0.00155 -0.00078 0.00200 0.00035 2.84195 R8 2.05778 -0.00044 -0.00008 -0.00417 -0.00425 2.05353 R9 2.82958 0.00082 0.00049 0.00973 0.00896 2.83854 R10 2.09668 0.00052 0.00040 0.00282 0.00322 2.09990 R11 2.08533 0.00181 0.00110 0.00541 0.00651 2.09184 R12 2.92578 -0.00218 -0.00098 -0.01694 -0.02067 2.90512 R13 2.10054 -0.00013 -0.00019 0.00311 0.00292 2.10346 R14 2.09875 -0.00115 -0.00010 -0.00765 -0.00775 2.09099 A1 2.03570 0.00072 0.00050 0.00650 0.00839 2.04409 A2 2.13872 -0.00047 -0.00063 0.00184 0.00260 2.14132 A3 2.10876 -0.00024 0.00013 -0.00833 -0.01100 2.09775 A4 2.04042 0.00019 0.00004 0.00227 0.00374 2.04416 A5 2.10428 0.00011 0.00058 -0.00555 -0.00783 2.09644 A6 2.13844 -0.00030 -0.00062 0.00330 0.00411 2.14255 A7 2.12787 0.00056 -0.00004 0.01453 0.01729 2.14516 A8 2.14040 -0.00031 0.00079 -0.02567 -0.03116 2.10923 A9 2.01491 -0.00025 -0.00077 0.01097 0.01298 2.02789 A10 2.12969 0.00041 -0.00014 0.00917 0.01230 2.14199 A11 2.13844 -0.00044 0.00102 -0.02372 -0.02911 2.10933 A12 2.01413 0.00004 -0.00081 0.01483 0.01720 2.03133 A13 1.88516 -0.00020 0.00027 -0.00027 0.00353 1.88869 A14 1.91951 -0.00078 -0.00150 0.01916 0.02158 1.94109 A15 1.98134 0.00163 0.00294 -0.02999 -0.03900 1.94233 A16 1.85859 -0.00007 -0.00149 -0.00432 -0.00743 1.85117 A17 1.91460 -0.00065 -0.00080 0.00355 0.00508 1.91968 A18 1.90068 -0.00004 0.00023 0.01322 0.01778 1.91846 A19 1.99729 -0.00074 0.00131 -0.04306 -0.05302 1.94427 A20 1.90111 -0.00096 -0.00102 -0.01711 -0.01453 1.88658 A21 1.91954 -0.00009 -0.00176 0.02249 0.02465 1.94419 A22 1.89150 0.00158 0.00157 0.02333 0.02589 1.91739 A23 1.89536 0.00070 0.00071 0.01855 0.02394 1.91929 A24 1.85346 -0.00045 -0.00100 -0.00134 -0.00408 1.84938 D1 -0.16403 0.00013 0.00924 -0.10814 -0.09892 -0.26294 D2 2.98718 0.00016 0.00800 -0.10994 -0.10073 2.88646 D3 2.97639 0.00006 0.00919 -0.10085 -0.09130 2.88509 D4 -0.15559 0.00009 0.00795 -0.10266 -0.09311 -0.24870 D5 -0.01802 0.00055 0.00178 0.03391 0.03574 0.01772 D6 3.11881 0.00011 0.00034 -0.00849 -0.00708 3.11173 D7 3.12482 0.00063 0.00183 0.02618 0.02769 -3.13068 D8 -0.02154 0.00019 0.00039 -0.01621 -0.01513 -0.03667 D9 -3.11289 -0.00058 -0.00138 -0.02845 -0.03151 3.13878 D10 -0.01982 -0.00011 0.00170 -0.02078 -0.01965 -0.03947 D11 0.03888 -0.00055 -0.00269 -0.03034 -0.03342 0.00545 D12 3.13195 -0.00008 0.00039 -0.02268 -0.02156 3.11038 D13 -1.79363 0.00005 -0.01735 0.24826 0.23104 -1.56260 D14 2.46783 0.00066 -0.01494 0.24327 0.22611 2.69395 D15 0.33351 0.00014 -0.01619 0.23298 0.21504 0.54855 D16 1.34349 -0.00036 -0.01870 0.20842 0.19100 1.53448 D17 -0.67823 0.00025 -0.01629 0.20343 0.18607 -0.49216 D18 -2.81256 -0.00027 -0.01754 0.19314 0.17500 -2.63756 D19 0.33541 -0.00016 -0.01777 0.23693 0.21660 0.55201 D20 -1.78439 -0.00099 -0.01994 0.24877 0.22825 -1.55614 D21 2.47417 0.00015 -0.01726 0.24759 0.22793 2.70210 D22 -2.85173 0.00029 -0.01487 0.24406 0.22771 -2.62402 D23 1.31166 -0.00054 -0.01704 0.25590 0.23936 1.55103 D24 -0.71296 0.00060 -0.01436 0.25473 0.23904 -0.47392 D25 -0.46584 -0.00012 0.02366 -0.32694 -0.30226 -0.76809 D26 1.65923 -0.00069 0.02444 -0.36064 -0.33734 1.32189 D27 -2.61768 -0.00003 0.02448 -0.34025 -0.31466 -2.93234 D28 1.64484 0.00026 0.02546 -0.34506 -0.32005 1.32479 D29 -2.51328 -0.00031 0.02624 -0.37876 -0.35513 -2.86841 D30 -0.50700 0.00035 0.02628 -0.35838 -0.33245 -0.83946 D31 -2.61056 -0.00021 0.02337 -0.34077 -0.31586 -2.92642 D32 -0.48549 -0.00077 0.02414 -0.37447 -0.35094 -0.83643 D33 1.52079 -0.00011 0.02419 -0.35408 -0.32826 1.19253 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.543924 0.001800 NO RMS Displacement 0.150431 0.001200 NO Predicted change in Energy=-3.317471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149685 1.530956 0.044112 2 1 0 0.168842 2.612374 -0.063282 3 6 0 -1.155606 0.906041 0.292100 4 1 0 -1.966624 1.559171 0.600387 5 6 0 1.254827 0.772963 -0.048895 6 1 0 2.243746 1.189499 -0.221500 7 6 0 -1.306754 -0.420920 0.144516 8 1 0 -2.252098 -0.927561 0.319199 9 6 0 1.186650 -0.716887 0.144505 10 1 0 1.335916 -0.934189 1.223997 11 1 0 2.011672 -1.228111 -0.387792 12 6 0 -0.165819 -1.279017 -0.322611 13 1 0 -0.195338 -1.318019 -1.434639 14 1 0 -0.279717 -2.324420 0.021649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086907 0.000000 3 C 1.468264 2.189071 0.000000 4 H 2.188378 2.471823 1.085988 0.000000 5 C 1.343332 2.136119 2.438067 3.378970 0.000000 6 H 2.138278 2.520879 3.449598 4.305737 1.086856 7 C 2.437440 3.379562 1.343671 2.136353 2.832749 8 H 3.447976 4.305623 2.136616 2.518809 3.914818 9 C 2.477533 3.487562 2.853391 3.915533 1.503897 10 H 2.979297 3.949337 3.234588 4.184794 2.131009 11 H 3.356484 4.272079 3.879240 4.957043 2.166094 12 C 2.851310 3.914355 2.476292 3.485704 2.510733 13 H 3.228374 4.178664 2.974926 3.944237 2.897494 14 H 3.879279 4.957858 3.358005 4.273507 3.457396 6 7 8 9 10 6 H 0.000000 7 C 3.915797 0.000000 8 H 4.998691 1.086680 0.000000 9 C 2.210366 2.510909 3.449622 0.000000 10 H 2.724641 2.900419 3.700345 1.111217 0.000000 11 H 2.434410 3.456423 4.332425 1.106956 1.772259 12 C 3.451057 1.502089 2.210883 1.537323 2.183143 13 H 3.702496 2.129264 2.731057 2.182876 3.091991 14 H 4.332968 2.166382 2.435167 2.179332 2.447172 11 12 13 14 11 H 0.000000 12 C 2.179061 0.000000 13 H 2.444353 1.113103 0.000000 14 H 2.572936 1.106506 1.772213 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 -1.255609 0.736915 -0.107307 2 1 0 -2.210366 1.217216 -0.305088 3 6 0 -1.268706 -0.715654 0.106400 4 1 0 -2.231174 -1.178394 0.303624 5 6 0 -0.097436 1.415987 -0.062145 6 1 0 -0.037853 2.491895 -0.204012 7 6 0 -0.121527 -1.413897 0.062931 8 1 0 -0.081804 -2.488805 0.217427 9 6 0 1.195527 0.715422 0.252755 10 1 0 1.340499 0.732535 1.354342 11 1 0 2.059652 1.256515 -0.178356 12 6 0 1.181289 -0.736277 -0.252940 13 1 0 1.321068 -0.753440 -1.357099 14 1 0 2.038751 -1.292507 0.170998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1004601 5.0391565 2.6955455 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 133.1649385577 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999525 -0.008697 0.000264 -0.029552 Ang= -3.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315249269528E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.000497830 -0.000323471 -0.000276928 2 1 -0.000006654 -0.000264228 0.000087996 3 6 0.001151466 -0.000331718 -0.000174974 4 1 -0.000117273 0.000046116 0.000026710 5 6 0.000894949 0.000879726 0.001781634 6 1 -0.000769403 -0.000084964 -0.000134961 7 6 -0.001950249 0.001091513 -0.000353957 8 1 0.000443653 0.000250645 -0.000285632 9 6 0.001795438 0.000380182 -0.002230766 10 1 0.000076744 -0.000379744 0.000163006 11 1 -0.000377057 0.000567925 0.000044881 12 6 -0.000647669 -0.002070928 0.000642217 13 1 0.000266208 -0.000315164 0.000408504 14 1 -0.000262324 0.000554111 0.000302270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230766 RMS 0.000812559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399754 RMS 0.000378508 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 18 19 DE= 2.47D-04 DEPred=-3.32D-04 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.26D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00594 0.01044 0.01502 0.01676 Eigenvalues --- 0.01690 0.02263 0.03403 0.04162 0.04781 Eigenvalues --- 0.05152 0.07119 0.09172 0.09383 0.12161 Eigenvalues --- 0.15717 0.15988 0.16020 0.16077 0.17959 Eigenvalues --- 0.20839 0.21952 0.24216 0.32322 0.33405 Eigenvalues --- 0.35461 0.36120 0.36959 0.37224 0.37255 Eigenvalues --- 0.37445 0.37521 0.39720 0.40706 0.49396 Eigenvalues --- 0.72181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.58423983D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50098 0.01492 0.00146 0.00086 0.48178 Iteration 1 RMS(Cart)= 0.12017418 RMS(Int)= 0.06980254 Iteration 2 RMS(Cart)= 0.06289254 RMS(Int)= 0.00268771 Iteration 3 RMS(Cart)= 0.00275794 RMS(Int)= 0.00080235 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00080235 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 -0.00027 0.00066 0.00008 0.00075 2.05470 R2 2.77462 -0.00047 -0.00617 -0.00297 -0.00986 2.76475 R3 2.53853 -0.00018 -0.00186 -0.00114 -0.00343 2.53510 R4 2.05222 0.00012 0.00188 0.00040 0.00228 2.05450 R5 2.53917 -0.00035 -0.00242 -0.00127 -0.00402 2.53515 R6 2.05386 -0.00071 0.00130 0.00019 0.00149 2.05535 R7 2.84195 0.00022 -0.00420 0.00031 -0.00365 2.83831 R8 2.05353 -0.00055 0.00175 0.00023 0.00198 2.05551 R9 2.83854 0.00101 -0.00191 0.00036 -0.00118 2.83735 R10 2.09990 0.00024 0.00043 -0.00008 0.00035 2.10024 R11 2.09184 -0.00056 0.00220 0.00051 0.00271 2.09455 R12 2.90512 0.00140 0.00578 0.00284 0.00936 2.91448 R13 2.10346 -0.00040 -0.00257 -0.00010 -0.00267 2.10079 R14 2.09099 -0.00040 0.00346 0.00085 0.00431 2.09530 A1 2.04409 -0.00024 -0.00178 -0.00175 -0.00393 2.04016 A2 2.14132 -0.00022 -0.00466 -0.00193 -0.00698 2.13434 A3 2.09775 0.00046 0.00644 0.00370 0.01093 2.10868 A4 2.04416 -0.00025 -0.00166 -0.00157 -0.00369 2.04047 A5 2.09644 0.00058 0.00711 0.00369 0.01173 2.10817 A6 2.14255 -0.00033 -0.00544 -0.00210 -0.00801 2.13455 A7 2.14516 -0.00011 -0.00918 -0.00410 -0.01417 2.13098 A8 2.10923 -0.00023 0.02019 0.00926 0.03119 2.14042 A9 2.02789 0.00035 -0.01058 -0.00482 -0.01629 2.01160 A10 2.14199 0.00024 -0.00698 -0.00337 -0.01135 2.13063 A11 2.10933 -0.00038 0.02020 0.00876 0.03098 2.14031 A12 2.03133 0.00014 -0.01301 -0.00531 -0.01932 2.01201 A13 1.88869 -0.00019 -0.00042 -0.00209 -0.00348 1.88521 A14 1.94109 0.00006 -0.01871 -0.00842 -0.02819 1.91290 A15 1.94233 0.00018 0.03529 0.01674 0.05519 1.99753 A16 1.85117 0.00004 -0.00387 -0.00177 -0.00527 1.84590 A17 1.91968 -0.00037 -0.00676 -0.00268 -0.01012 1.90956 A18 1.91846 0.00025 -0.00808 -0.00273 -0.01186 1.90661 A19 1.94427 -0.00003 0.03440 0.01701 0.05477 1.99904 A20 1.88658 -0.00004 0.00234 -0.00169 -0.00037 1.88621 A21 1.94419 0.00001 -0.02192 -0.00907 -0.03210 1.91209 A22 1.91739 -0.00038 -0.00570 -0.00236 -0.00884 1.90856 A23 1.91929 0.00038 -0.00877 -0.00393 -0.01375 1.90554 A24 1.84938 0.00004 -0.00271 -0.00087 -0.00319 1.84619 D1 -0.26294 0.00000 0.09550 0.03099 0.12653 -0.13641 D2 2.88646 0.00008 0.09128 0.02740 0.11868 3.00514 D3 2.88509 0.00005 0.09505 0.02609 0.12105 3.00614 D4 -0.24870 0.00012 0.09083 0.02251 0.11320 -0.13550 D5 0.01772 -0.00020 -0.00885 -0.00512 -0.01390 0.00382 D6 3.11173 0.00017 0.00907 0.00332 0.01235 3.12409 D7 -3.13068 -0.00025 -0.00836 0.00006 -0.00810 -3.13878 D8 -0.03667 0.00012 0.00956 0.00850 0.01816 -0.01851 D9 3.13878 -0.00013 0.00812 0.00265 0.01085 -3.13355 D10 -0.03947 0.00000 0.01825 0.00514 0.02336 -0.01611 D11 0.00545 -0.00006 0.00365 -0.00115 0.00254 0.00799 D12 3.11038 0.00008 0.01378 0.00134 0.01505 3.12543 D13 -1.56260 -0.00019 -0.21070 -0.06607 -0.27688 -1.83948 D14 2.69395 -0.00017 -0.19581 -0.05799 -0.25340 2.44055 D15 0.54855 -0.00066 -0.19651 -0.06041 -0.25659 0.29196 D16 1.53448 0.00014 -0.19393 -0.05819 -0.25235 1.28214 D17 -0.49216 0.00016 -0.17905 -0.05011 -0.22886 -0.72102 D18 -2.63756 -0.00033 -0.17975 -0.05253 -0.23205 -2.86961 D19 0.55201 -0.00065 -0.20514 -0.05715 -0.26206 0.28994 D20 -1.55614 -0.00014 -0.22209 -0.06357 -0.28583 -1.84196 D21 2.70210 -0.00017 -0.20841 -0.05649 -0.26450 2.43759 D22 -2.62402 -0.00052 -0.19560 -0.05479 -0.25027 -2.87428 D23 1.55103 -0.00001 -0.21255 -0.06121 -0.27403 1.27699 D24 -0.47392 -0.00004 -0.19887 -0.05413 -0.25271 -0.72663 D25 -0.76809 0.00083 0.28087 0.08166 0.36233 -0.40576 D26 1.32189 0.00051 0.30298 0.08888 0.39205 1.71394 D27 -2.93234 0.00056 0.29159 0.08417 0.37540 -2.55694 D28 1.32479 0.00046 0.29929 0.08806 0.38756 1.71234 D29 -2.86841 0.00014 0.32140 0.09527 0.41727 -2.45114 D30 -0.83946 0.00019 0.31000 0.09056 0.40062 -0.43883 D31 -2.92642 0.00044 0.28627 0.08273 0.36868 -2.55773 D32 -0.83643 0.00013 0.30837 0.08995 0.39840 -0.43804 D33 1.19253 0.00018 0.29698 0.08524 0.38175 1.57427 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.630082 0.001800 NO RMS Displacement 0.177862 0.001200 NO Predicted change in Energy=-5.875880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149528 1.547680 0.121810 2 1 0 0.187408 2.634318 0.124634 3 6 0 -1.173433 0.931362 0.223917 4 1 0 -2.010865 1.594438 0.426466 5 6 0 1.254274 0.792357 0.028613 6 1 0 2.247914 1.228405 -0.045642 7 6 0 -1.327829 -0.392563 0.071829 8 1 0 -2.302246 -0.871647 0.136196 9 6 0 1.212942 -0.708941 0.046037 10 1 0 1.574733 -1.051232 1.039592 11 1 0 1.936304 -1.109414 -0.692131 12 6 0 -0.179646 -1.312410 -0.228088 13 1 0 -0.247589 -1.611750 -1.296562 14 1 0 -0.292116 -2.248721 0.355075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087301 0.000000 3 C 1.463045 2.182156 0.000000 4 H 2.182270 2.450481 1.087194 0.000000 5 C 1.341515 2.130785 2.439514 3.385670 0.000000 6 H 2.129131 2.500253 3.444780 4.300472 1.087645 7 C 2.439186 3.385372 1.341546 2.130841 2.841331 8 H 3.444495 4.300035 2.129027 2.500147 3.928017 9 C 2.495782 3.497896 2.901209 3.980353 1.501968 10 H 3.102883 4.042908 3.485459 4.498001 2.126875 11 H 3.303819 4.212039 3.830714 4.913474 2.145080 12 C 2.900156 3.979423 2.495282 3.497367 2.559701 13 H 3.485898 4.498679 3.104264 4.044454 3.129124 14 H 3.829116 4.911937 3.302552 4.210590 3.427252 6 7 8 9 10 6 H 0.000000 7 C 3.927757 0.000000 8 H 5.014702 1.087728 0.000000 9 C 2.198381 2.560522 3.520106 0.000000 10 H 2.612978 3.129741 3.984889 1.111400 0.000000 11 H 2.445496 3.428130 4.325270 1.108388 1.770024 12 C 3.518817 1.501463 2.198273 1.542278 2.180155 13 H 3.982313 2.127399 2.611926 2.179630 3.015403 14 H 4.324666 2.144353 2.446398 2.175231 2.321136 11 12 13 14 11 H 0.000000 12 C 2.175727 0.000000 13 H 2.321006 1.111691 0.000000 14 H 2.713027 1.108786 1.770768 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 -1.272343 0.737732 -0.057863 2 1 0 -2.236431 1.229423 -0.162738 3 6 0 -1.282443 -0.720637 0.058571 4 1 0 -2.252984 -1.199157 0.163734 5 6 0 -0.118091 1.421010 -0.035557 6 1 0 -0.086555 2.505075 -0.117893 7 6 0 -0.137485 -1.419385 0.034705 8 1 0 -0.121111 -2.504225 0.112209 9 6 0 1.216248 0.751886 0.130933 10 1 0 1.571349 0.946049 1.166024 11 1 0 1.958929 1.232038 -0.537202 12 6 0 1.205216 -0.768034 -0.130487 13 1 0 1.559785 -0.966436 -1.165269 14 1 0 1.940407 -1.258199 0.539319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0770270 4.9851731 2.6175863 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 132.7543720103 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010132 0.000118 -0.000972 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.312150345395E-01 A.U. after 14 cycles NFock= 13 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 0.000021663 0.000032857 0.000184883 2 1 0.000084552 0.000145529 -0.000006048 3 6 0.000031100 -0.000016994 -0.000129071 4 1 -0.000188907 0.000059257 0.000012023 5 6 0.000135316 -0.000897555 -0.000606797 6 1 0.000097747 -0.000080021 0.000112744 7 6 0.000454164 -0.000531202 0.000232109 8 1 0.000042981 -0.000140546 -0.000002976 9 6 -0.000565669 0.000843973 0.000340198 10 1 -0.000003765 0.000156865 0.000200467 11 1 -0.000051461 -0.000178779 0.000073857 12 6 0.000011663 0.000422314 -0.000160873 13 1 -0.000218764 0.000178710 -0.000023632 14 1 0.000149378 0.000005592 -0.000226884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897555 RMS 0.000289395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909351 RMS 0.000182208 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 17 18 19 20 DE= -3.10D-04 DEPred=-5.88D-04 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.49D+00 DXNew= 2.5227D+00 4.4708D+00 Trust test= 5.27D-01 RLast= 1.49D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00587 0.01033 0.01509 0.01669 Eigenvalues --- 0.01746 0.02267 0.03325 0.03850 0.04533 Eigenvalues --- 0.05214 0.07815 0.09677 0.09885 0.12576 Eigenvalues --- 0.15660 0.16021 0.16034 0.16052 0.18326 Eigenvalues --- 0.21508 0.21961 0.24781 0.31922 0.33703 Eigenvalues --- 0.35693 0.36284 0.36978 0.37225 0.37273 Eigenvalues --- 0.37508 0.37607 0.39759 0.41144 0.49621 Eigenvalues --- 0.72190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.78800506D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58767 0.23796 -0.22010 0.05475 0.33971 Iteration 1 RMS(Cart)= 0.00719677 RMS(Int)= 0.00127811 Iteration 2 RMS(Cart)= 0.00003338 RMS(Int)= 0.00127777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00015 0.00003 0.00009 0.00012 2.05482 R2 2.76475 0.00023 0.00139 0.00022 0.00046 2.76522 R3 2.53510 0.00012 0.00068 0.00015 0.00019 2.53529 R4 2.05450 0.00018 -0.00006 0.00025 0.00019 2.05469 R5 2.53515 0.00015 0.00078 0.00001 0.00021 2.53536 R6 2.05535 0.00005 -0.00001 -0.00019 -0.00020 2.05515 R7 2.83831 -0.00091 -0.00096 -0.00077 -0.00128 2.83703 R8 2.05551 0.00002 -0.00017 -0.00017 -0.00034 2.05517 R9 2.83735 -0.00070 -0.00004 -0.00089 -0.00042 2.83693 R10 2.10024 0.00013 0.00035 0.00006 0.00041 2.10065 R11 2.09455 -0.00002 0.00040 -0.00035 0.00005 2.09460 R12 2.91448 -0.00042 -0.00178 0.00055 -0.00002 2.91446 R13 2.10079 -0.00001 -0.00020 0.00022 0.00002 2.10082 R14 2.09530 -0.00014 -0.00042 -0.00033 -0.00075 2.09455 A1 2.04016 0.00017 0.00123 -0.00006 0.00054 2.04070 A2 2.13434 0.00000 0.00050 -0.00004 -0.00018 2.13416 A3 2.10868 -0.00017 -0.00173 0.00010 -0.00035 2.10833 A4 2.04047 0.00013 0.00089 0.00000 0.00023 2.04070 A5 2.10817 -0.00011 -0.00145 0.00020 0.00007 2.10824 A6 2.13455 -0.00002 0.00057 -0.00020 -0.00030 2.13425 A7 2.13098 0.00014 0.00197 0.00017 0.00072 2.13171 A8 2.14042 -0.00005 -0.00398 -0.00018 -0.00127 2.13915 A9 2.01160 -0.00009 0.00187 0.00001 0.00047 2.01207 A10 2.13063 0.00016 0.00181 0.00048 0.00079 2.13143 A11 2.14031 -0.00003 -0.00376 -0.00023 -0.00103 2.13928 A12 2.01201 -0.00013 0.00199 -0.00028 0.00022 2.01223 A13 1.88521 -0.00008 0.00140 -0.00103 -0.00122 1.88399 A14 1.91290 -0.00008 0.00294 0.00048 0.00180 1.91469 A15 1.99753 0.00028 -0.00614 0.00050 -0.00042 1.99710 A16 1.84590 0.00005 -0.00048 0.00046 0.00071 1.84660 A17 1.90956 0.00002 0.00081 -0.00019 -0.00045 1.90911 A18 1.90661 -0.00020 0.00173 -0.00023 -0.00033 1.90627 A19 1.99904 0.00003 -0.00739 0.00015 -0.00199 1.99705 A20 1.88621 -0.00009 0.00070 -0.00107 -0.00196 1.88424 A21 1.91209 0.00001 0.00279 0.00128 0.00242 1.91451 A22 1.90856 0.00016 0.00202 -0.00045 0.00059 1.90914 A23 1.90554 -0.00011 0.00241 0.00040 0.00091 1.90645 A24 1.84619 -0.00001 -0.00015 -0.00038 0.00016 1.84635 D1 -0.13641 -0.00001 -0.00586 0.00197 -0.00383 -0.14024 D2 3.00514 0.00002 -0.00471 0.00244 -0.00245 3.00269 D3 3.00614 0.00000 -0.00400 0.00093 -0.00318 3.00296 D4 -0.13550 0.00003 -0.00285 0.00140 -0.00180 -0.13730 D5 0.00382 0.00006 0.00268 0.00032 0.00307 0.00690 D6 3.12409 -0.00004 -0.00134 0.00030 -0.00123 3.12286 D7 -3.13878 0.00006 0.00071 0.00142 0.00239 -3.13639 D8 -0.01851 -0.00004 -0.00331 0.00140 -0.00191 -0.02043 D9 -3.13355 -0.00003 -0.00187 -0.00129 -0.00280 -3.13635 D10 -0.01611 -0.00007 -0.00092 -0.00273 -0.00357 -0.01968 D11 0.00799 0.00000 -0.00066 -0.00079 -0.00134 0.00666 D12 3.12543 -0.00004 0.00028 -0.00223 -0.00211 3.12332 D13 -1.83948 0.00000 0.01402 -0.00204 0.01183 -1.82765 D14 2.44055 0.00002 0.01216 -0.00228 0.01072 2.45126 D15 0.29196 0.00015 0.01226 -0.00271 0.01007 0.30203 D16 1.28214 -0.00009 0.01028 -0.00205 0.00781 1.28994 D17 -0.72102 -0.00007 0.00841 -0.00229 0.00669 -0.71433 D18 -2.86961 0.00006 0.00852 -0.00272 0.00604 -2.86357 D19 0.28994 0.00013 0.00961 0.00119 0.01136 0.30131 D20 -1.84196 -0.00003 0.01102 0.00246 0.01339 -1.82857 D21 2.43759 0.00002 0.00933 0.00282 0.01301 2.45060 D22 -2.87428 0.00009 0.01050 -0.00015 0.01065 -2.86364 D23 1.27699 -0.00007 0.01191 0.00112 0.01268 1.28967 D24 -0.72663 -0.00002 0.01022 0.00148 0.01229 -0.71434 D25 -0.40576 -0.00024 -0.01525 0.00128 -0.01410 -0.41986 D26 1.71394 -0.00021 -0.01768 -0.00034 -0.01757 1.69636 D27 -2.55694 -0.00020 -0.01533 -0.00082 -0.01655 -2.57349 D28 1.71234 -0.00014 -0.01686 0.00015 -0.01630 1.69604 D29 -2.45114 -0.00012 -0.01929 -0.00147 -0.01978 -2.47092 D30 -0.43883 -0.00010 -0.01694 -0.00195 -0.01876 -0.45759 D31 -2.55773 -0.00018 -0.01592 0.00047 -0.01589 -2.57363 D32 -0.43804 -0.00015 -0.01835 -0.00115 -0.01937 -0.45740 D33 1.57427 -0.00014 -0.01600 -0.00163 -0.01835 1.55593 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.025814 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-2.560322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149819 1.547286 0.118723 2 1 0 0.187600 2.633993 0.117852 3 6 0 -1.172763 0.930374 0.225572 4 1 0 -2.009917 1.592987 0.431315 5 6 0 1.254606 0.791907 0.025021 6 1 0 2.248364 1.227200 -0.050551 7 6 0 -1.327125 -0.393883 0.075383 8 1 0 -2.300286 -0.874287 0.145644 9 6 0 1.212005 -0.708585 0.049213 10 1 0 1.565380 -1.045184 1.047972 11 1 0 1.939941 -1.114939 -0.681246 12 6 0 -0.179426 -1.311689 -0.231445 13 1 0 -0.247591 -1.599346 -1.303122 14 1 0 -0.291228 -2.253952 0.341414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087364 0.000000 3 C 1.463291 2.182775 0.000000 4 H 2.182719 2.451741 1.087297 0.000000 5 C 1.341616 2.130822 2.439573 3.385841 0.000000 6 H 2.129554 2.500835 3.445063 4.301041 1.087541 7 C 2.439545 3.385886 1.341656 2.130855 2.841474 8 H 3.444961 4.300973 2.129436 2.500672 3.927851 9 C 2.494399 3.496705 2.899035 3.977942 1.501292 10 H 3.096485 4.037294 3.475140 4.485863 2.125538 11 H 3.306347 4.214706 3.833347 4.916506 2.145823 12 C 2.899097 3.978080 2.494480 3.496726 2.558777 13 H 3.475755 4.486615 3.097149 4.037952 3.120681 14 H 3.833214 4.916428 3.306124 4.214371 3.430301 6 7 8 9 10 6 H 0.000000 7 C 3.927835 0.000000 8 H 5.014474 1.087551 0.000000 9 C 2.198012 2.558692 3.517520 0.000000 10 H 2.614756 3.120370 3.973258 1.111617 0.000000 11 H 2.445100 3.430179 4.326798 1.108415 1.770694 12 C 3.517506 1.501241 2.198082 1.542266 2.179973 13 H 3.973422 2.125750 2.614994 2.180065 3.020199 14 H 4.326845 2.145627 2.445019 2.175604 2.325368 11 12 13 14 11 H 0.000000 12 C 2.175488 0.000000 13 H 2.325226 1.111704 0.000000 14 H 2.705790 1.108389 1.770569 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 -1.277322 0.728317 -0.059573 2 1 0 -2.244786 1.212834 -0.167351 3 6 0 -1.276308 -0.730106 0.059683 4 1 0 -2.243033 -1.215925 0.167551 5 6 0 -0.128088 1.420188 -0.036981 6 1 0 -0.103800 2.504353 -0.119089 7 6 0 -0.126047 -1.420330 0.036655 8 1 0 -0.100462 -2.504478 0.118731 9 6 0 1.209271 0.760071 0.135044 10 1 0 1.553873 0.950227 1.174651 11 1 0 1.954642 1.248452 -0.524114 12 6 0 1.210409 -0.758384 -0.134915 13 1 0 1.555992 -0.948119 -1.174366 14 1 0 1.956086 -1.245879 0.524510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0767202 4.9888768 2.6199009 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 132.7703462933 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000323 -0.000014 -0.003748 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311871135414E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000042767 0.000052770 0.000008175 2 1 0.000030267 0.000090620 0.000016378 3 6 0.000032591 0.000011219 -0.000029449 4 1 -0.000114593 0.000050162 0.000003730 5 6 0.000018232 -0.000512143 -0.000425827 6 1 0.000099666 -0.000017680 0.000004987 7 6 0.000373570 -0.000356461 0.000367374 8 1 -0.000047057 -0.000100859 -0.000034528 9 6 -0.000498624 0.000209138 0.000389406 10 1 0.000034462 0.000072331 0.000145121 11 1 -0.000056175 -0.000123900 0.000123956 12 6 0.000125836 0.000572300 -0.000353419 13 1 -0.000092983 0.000079932 -0.000093136 14 1 0.000137576 -0.000027429 -0.000122767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572300 RMS 0.000214546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471447 RMS 0.000123290 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 17 18 20 21 DE= -2.79D-05 DEPred=-2.56D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 4.2426D+00 1.9592D-01 Trust test= 1.09D+00 RLast= 6.53D-02 DXMaxT set to 2.52D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00037 0.00588 0.01041 0.01569 0.01696 Eigenvalues --- 0.01785 0.02279 0.03298 0.03824 0.04516 Eigenvalues --- 0.05283 0.07813 0.09349 0.09843 0.12504 Eigenvalues --- 0.15697 0.15968 0.16025 0.16046 0.18935 Eigenvalues --- 0.21234 0.21948 0.24516 0.31684 0.34397 Eigenvalues --- 0.35776 0.36223 0.36865 0.37225 0.37245 Eigenvalues --- 0.37541 0.37564 0.39746 0.41596 0.49680 Eigenvalues --- 0.71746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.82066231D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87063 -0.11173 0.23267 -0.15210 0.16054 Iteration 1 RMS(Cart)= 0.03112963 RMS(Int)= 0.00095167 Iteration 2 RMS(Cart)= 0.00059810 RMS(Int)= 0.00081864 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00081864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00009 -0.00014 0.00001 -0.00014 2.05468 R2 2.76522 0.00007 0.00197 -0.00009 0.00115 2.76636 R3 2.53529 0.00012 0.00070 0.00011 0.00041 2.53570 R4 2.05469 0.00012 -0.00040 0.00025 -0.00015 2.05455 R5 2.53536 0.00009 0.00086 -0.00011 0.00038 2.53574 R6 2.05515 0.00008 -0.00027 -0.00019 -0.00047 2.05469 R7 2.83703 -0.00042 0.00060 -0.00048 0.00041 2.83744 R8 2.05517 0.00008 -0.00033 -0.00012 -0.00045 2.05472 R9 2.83693 -0.00040 0.00014 0.00003 0.00049 2.83742 R10 2.10065 0.00012 -0.00007 0.00045 0.00037 2.10102 R11 2.09460 -0.00007 -0.00053 -0.00040 -0.00092 2.09368 R12 2.91446 -0.00047 -0.00187 -0.00036 -0.00145 2.91301 R13 2.10082 0.00007 0.00041 -0.00004 0.00037 2.10119 R14 2.09455 -0.00005 -0.00073 -0.00031 -0.00104 2.09351 A1 2.04070 0.00009 0.00081 0.00009 0.00049 2.04119 A2 2.13416 0.00003 0.00137 -0.00010 0.00085 2.13501 A3 2.10833 -0.00012 -0.00218 0.00001 -0.00134 2.10699 A4 2.04070 0.00009 0.00077 0.00011 0.00045 2.04115 A5 2.10824 -0.00011 -0.00234 0.00019 -0.00131 2.10693 A6 2.13425 0.00002 0.00157 -0.00029 0.00086 2.13511 A7 2.13171 0.00005 0.00271 0.00010 0.00191 2.13362 A8 2.13915 0.00000 -0.00604 -0.00028 -0.00447 2.13468 A9 2.01207 -0.00006 0.00317 0.00022 0.00249 2.01456 A10 2.13143 0.00008 0.00227 0.00056 0.00188 2.13331 A11 2.13928 -0.00001 -0.00601 -0.00042 -0.00455 2.13473 A12 2.01223 -0.00007 0.00370 -0.00017 0.00259 2.01482 A13 1.88399 0.00001 0.00104 -0.00042 -0.00039 1.88360 A14 1.91469 -0.00003 0.00527 0.00051 0.00474 1.91944 A15 1.99710 0.00007 -0.01084 0.00029 -0.00721 1.98989 A16 1.84660 0.00000 0.00080 -0.00023 0.00105 1.84765 A17 1.90911 0.00008 0.00202 -0.00017 0.00119 1.91030 A18 1.90627 -0.00013 0.00242 -0.00003 0.00119 1.90746 A19 1.99705 0.00008 -0.01068 0.00012 -0.00721 1.98984 A20 1.88424 -0.00001 0.00066 -0.00025 -0.00059 1.88365 A21 1.91451 -0.00002 0.00590 -0.00004 0.00479 1.91930 A22 1.90914 0.00008 0.00163 0.00035 0.00138 1.91053 A23 1.90645 -0.00015 0.00266 -0.00029 0.00114 1.90760 A24 1.84635 0.00001 0.00049 0.00011 0.00107 1.84742 D1 -0.14024 0.00001 -0.02316 0.00228 -0.02084 -0.16108 D2 3.00269 -0.00001 -0.02113 -0.00019 -0.02143 2.98126 D3 3.00296 -0.00002 -0.02169 0.00089 -0.02089 2.98207 D4 -0.13730 -0.00004 -0.01965 -0.00158 -0.02148 -0.15878 D5 0.00690 0.00001 0.00240 -0.00184 0.00063 0.00752 D6 3.12286 -0.00005 -0.00229 0.00001 -0.00242 3.12044 D7 -3.13639 0.00004 0.00084 -0.00037 0.00068 -3.13571 D8 -0.02043 -0.00001 -0.00386 0.00147 -0.00237 -0.02279 D9 -3.13635 0.00005 -0.00196 0.00234 0.00063 -3.13572 D10 -0.01968 -0.00002 -0.00412 0.00088 -0.00319 -0.02287 D11 0.00666 0.00002 0.00020 -0.00026 0.00001 0.00666 D12 3.12332 -0.00005 -0.00196 -0.00172 -0.00381 3.11951 D13 -1.82765 0.00001 0.04964 -0.00031 0.04925 -1.77839 D14 2.45126 0.00002 0.04524 -0.00008 0.04573 2.49699 D15 0.30203 0.00017 0.04599 -0.00065 0.04572 0.34776 D16 1.28994 -0.00004 0.04526 0.00142 0.04640 1.33635 D17 -0.71433 -0.00003 0.04086 0.00165 0.04288 -0.67145 D18 -2.86357 0.00011 0.04160 0.00108 0.04288 -2.82069 D19 0.30131 0.00018 0.04623 -0.00012 0.04650 0.34781 D20 -1.82857 0.00002 0.05047 -0.00047 0.04994 -1.77863 D21 2.45060 0.00003 0.04635 -0.00044 0.04648 2.49708 D22 -2.86364 0.00011 0.04420 -0.00148 0.04293 -2.82071 D23 1.28967 -0.00004 0.04844 -0.00183 0.04637 1.33604 D24 -0.71434 -0.00004 0.04432 -0.00180 0.04291 -0.67143 D25 -0.41986 -0.00026 -0.06440 -0.00015 -0.06468 -0.48453 D26 1.69636 -0.00015 -0.06950 -0.00012 -0.06935 1.62701 D27 -2.57349 -0.00018 -0.06642 0.00004 -0.06667 -2.64016 D28 1.69604 -0.00014 -0.06885 -0.00062 -0.06922 1.62682 D29 -2.47092 -0.00003 -0.07394 -0.00059 -0.07390 -2.54482 D30 -0.45759 -0.00006 -0.07087 -0.00043 -0.07121 -0.52880 D31 -2.57363 -0.00018 -0.06535 -0.00101 -0.06664 -2.64027 D32 -0.45740 -0.00007 -0.07044 -0.00098 -0.07132 -0.52872 D33 1.55593 -0.00010 -0.06737 -0.00082 -0.06863 1.48729 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.107093 0.001800 NO RMS Displacement 0.031224 0.001200 NO Predicted change in Energy=-8.904043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149897 1.545171 0.105170 2 1 0 0.185006 2.631708 0.084956 3 6 0 -1.170056 0.926348 0.238498 4 1 0 -2.003754 1.587280 0.462465 5 6 0 1.254885 0.789685 0.011588 6 1 0 2.247637 1.222976 -0.082802 7 6 0 -1.324436 -0.398141 0.088599 8 1 0 -2.293812 -0.882639 0.177024 9 6 0 1.208624 -0.710115 0.066247 10 1 0 1.525192 -1.025304 1.084368 11 1 0 1.957407 -1.137490 -0.629582 12 6 0 -0.177505 -1.306823 -0.248071 13 1 0 -0.239545 -1.549209 -1.331458 14 1 0 -0.290162 -2.271563 0.284743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087292 0.000000 3 C 1.463897 2.183580 0.000000 4 H 2.183495 2.454387 1.087219 0.000000 5 C 1.341832 2.131448 2.439365 3.384993 0.000000 6 H 2.130646 2.503421 3.445554 4.301669 1.087293 7 C 2.439343 3.385028 1.341855 2.131465 2.840732 8 H 3.445452 4.301587 2.130502 2.503220 3.926485 9 C 2.491733 3.495129 2.892369 3.969180 1.501509 10 H 3.075322 4.021027 3.433482 4.434616 2.125584 11 H 3.317171 4.225970 3.846299 4.930288 2.149102 12 C 2.892376 3.969174 2.491777 3.495122 2.552353 13 H 3.433766 4.434697 3.075547 4.020964 3.083426 14 H 3.846213 4.930291 3.317075 4.225950 3.439916 6 7 8 9 10 6 H 0.000000 7 C 3.926462 0.000000 8 H 5.012572 1.087312 0.000000 9 C 2.199683 2.552298 3.508432 0.000000 10 H 2.634193 3.083062 3.927903 1.111814 0.000000 11 H 2.440287 3.439901 4.334562 1.107927 1.771164 12 C 3.508348 1.501499 2.199862 1.541496 2.180327 13 H 3.928132 2.125678 2.634359 2.180562 3.037266 14 H 4.334434 2.148931 2.440354 2.175367 2.342664 11 12 13 14 11 H 0.000000 12 C 2.175333 0.000000 13 H 2.342806 1.111902 0.000000 14 H 2.678372 1.107839 1.771006 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 -1.274653 0.728590 -0.068729 2 1 0 -2.240722 1.211766 -0.193049 3 6 0 -1.274527 -0.728831 0.068818 4 1 0 -2.240532 -1.212173 0.192356 5 6 0 -0.124825 1.419748 -0.042067 6 1 0 -0.096480 2.502559 -0.136538 7 6 0 -0.124522 -1.419735 0.042136 8 1 0 -0.096262 -2.502564 0.136635 9 6 0 1.206765 0.754863 0.156235 10 1 0 1.514876 0.914319 1.212535 11 1 0 1.976390 1.256856 -0.462784 12 6 0 1.206929 -0.754624 -0.156268 13 1 0 1.515206 -0.914285 -1.212582 14 1 0 1.976530 -1.256548 0.462679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0794870 4.9967703 2.6303175 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 132.8268921984 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001601 -0.000014 0.000307 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310978379570E-01 A.U. after 11 cycles NFock= 10 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 -0.000073859 0.000042820 0.000064507 2 1 0.000013283 0.000054088 0.000008277 3 6 0.000052624 0.000071218 -0.000109836 4 1 -0.000074652 0.000035551 0.000042942 5 6 0.000069866 -0.000344984 -0.000361315 6 1 0.000048904 0.000001172 0.000007664 7 6 0.000215254 -0.000292640 0.000282398 8 1 -0.000016025 -0.000056891 -0.000020890 9 6 -0.000315182 0.000157601 0.000323193 10 1 0.000036430 0.000020141 0.000093342 11 1 -0.000022943 -0.000078644 0.000087146 12 6 0.000020801 0.000414301 -0.000295907 13 1 -0.000033963 0.000034259 -0.000051224 14 1 0.000079463 -0.000057991 -0.000070297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414301 RMS 0.000157989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246800 RMS 0.000077748 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 DE= -8.93D-05 DEPred=-8.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.2426D+00 7.9457D-01 Trust test= 1.00D+00 RLast= 2.65D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00043 0.00593 0.01049 0.01580 0.01703 Eigenvalues --- 0.01744 0.02265 0.03340 0.03810 0.04527 Eigenvalues --- 0.05097 0.07754 0.09403 0.09669 0.12487 Eigenvalues --- 0.15652 0.15975 0.16025 0.16048 0.18751 Eigenvalues --- 0.21165 0.21936 0.24778 0.31599 0.34336 Eigenvalues --- 0.35858 0.36261 0.36655 0.37076 0.37232 Eigenvalues --- 0.37531 0.37600 0.39748 0.42073 0.49618 Eigenvalues --- 0.71639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.40258961D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16117 -0.21340 -0.10869 0.14390 0.01702 Iteration 1 RMS(Cart)= 0.03054174 RMS(Int)= 0.00051014 Iteration 2 RMS(Cart)= 0.00057536 RMS(Int)= 0.00021243 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 0.00005 -0.00014 -0.00001 -0.00015 2.05453 R2 2.76636 0.00002 0.00160 -0.00025 0.00116 2.76753 R3 2.53570 0.00012 0.00057 0.00011 0.00058 2.53627 R4 2.05455 0.00009 -0.00034 0.00020 -0.00014 2.05440 R5 2.53574 0.00010 0.00062 0.00009 0.00061 2.53635 R6 2.05469 0.00004 -0.00029 -0.00017 -0.00046 2.05422 R7 2.83744 -0.00024 0.00071 -0.00032 0.00047 2.83791 R8 2.05472 0.00004 -0.00030 -0.00017 -0.00047 2.05425 R9 2.83742 -0.00025 0.00014 0.00012 0.00034 2.83776 R10 2.10102 0.00009 -0.00007 0.00035 0.00028 2.10131 R11 2.09368 -0.00004 -0.00070 -0.00021 -0.00091 2.09277 R12 2.91301 -0.00024 -0.00139 0.00010 -0.00109 2.91192 R13 2.10119 0.00004 0.00044 -0.00016 0.00028 2.10147 R14 2.09351 0.00001 -0.00069 -0.00013 -0.00082 2.09269 A1 2.04119 0.00005 0.00054 0.00005 0.00049 2.04168 A2 2.13501 0.00002 0.00123 -0.00012 0.00100 2.13601 A3 2.10699 -0.00007 -0.00177 0.00006 -0.00149 2.10550 A4 2.04115 0.00005 0.00059 0.00000 0.00048 2.04163 A5 2.10693 -0.00006 -0.00197 0.00027 -0.00147 2.10546 A6 2.13511 0.00001 0.00137 -0.00027 0.00099 2.13609 A7 2.13362 0.00002 0.00226 -0.00002 0.00200 2.13562 A8 2.13468 -0.00001 -0.00514 -0.00033 -0.00499 2.12969 A9 2.01456 -0.00002 0.00278 0.00035 0.00289 2.01745 A10 2.13331 0.00005 0.00188 0.00036 0.00199 2.13530 A11 2.13473 -0.00001 -0.00517 -0.00027 -0.00495 2.12978 A12 2.01482 -0.00004 0.00322 -0.00009 0.00288 2.01770 A13 1.88360 0.00003 0.00050 0.00021 0.00046 1.88407 A14 1.91944 -0.00003 0.00484 0.00010 0.00467 1.92411 A15 1.98989 0.00003 -0.00936 0.00024 -0.00826 1.98163 A16 1.84765 -0.00002 0.00111 -0.00051 0.00073 1.84838 A17 1.91030 0.00006 0.00176 -0.00014 0.00146 1.91176 A18 1.90746 -0.00008 0.00181 0.00004 0.00154 1.90900 A19 1.98984 0.00004 -0.00897 -0.00013 -0.00823 1.98161 A20 1.88365 0.00003 0.00031 0.00039 0.00046 1.88411 A21 1.91930 -0.00001 0.00539 -0.00024 0.00487 1.92417 A22 1.91053 0.00004 0.00117 0.00027 0.00128 1.91181 A23 1.90760 -0.00010 0.00194 -0.00018 0.00144 1.90904 A24 1.84742 0.00000 0.00075 -0.00010 0.00078 1.84820 D1 -0.16108 -0.00001 -0.02184 -0.00054 -0.02237 -0.18345 D2 2.98126 -0.00001 -0.02071 -0.00002 -0.02075 2.96051 D3 2.98207 -0.00002 -0.02113 -0.00025 -0.02142 2.96065 D4 -0.15878 -0.00002 -0.02000 0.00027 -0.01979 -0.17857 D5 0.00752 0.00001 0.00157 -0.00055 0.00104 0.00857 D6 3.12044 -0.00004 -0.00219 -0.00063 -0.00285 3.11759 D7 -3.13571 0.00003 0.00082 -0.00085 0.00004 -3.13567 D8 -0.02279 -0.00003 -0.00295 -0.00093 -0.00385 -0.02665 D9 -3.13572 0.00003 -0.00096 0.00062 -0.00029 -3.13601 D10 -0.02287 -0.00002 -0.00375 0.00030 -0.00346 -0.02633 D11 0.00666 0.00003 0.00023 0.00118 0.00142 0.00808 D12 3.11951 -0.00002 -0.00256 0.00085 -0.00175 3.11776 D13 -1.77839 0.00002 0.04794 0.00088 0.04880 -1.72959 D14 2.49699 0.00003 0.04374 0.00131 0.04520 2.54220 D15 0.34776 0.00013 0.04447 0.00101 0.04560 0.39336 D16 1.33635 -0.00004 0.04443 0.00079 0.04515 1.38150 D17 -0.67145 -0.00002 0.04022 0.00123 0.04155 -0.62990 D18 -2.82069 0.00008 0.04096 0.00092 0.04195 -2.77874 D19 0.34781 0.00013 0.04539 -0.00025 0.04523 0.39304 D20 -1.77863 0.00003 0.04946 -0.00079 0.04864 -1.72999 D21 2.49708 0.00002 0.04550 -0.00077 0.04488 2.54196 D22 -2.82071 0.00008 0.04276 -0.00055 0.04226 -2.77845 D23 1.33604 -0.00002 0.04684 -0.00109 0.04567 1.38171 D24 -0.67143 -0.00002 0.04287 -0.00107 0.04191 -0.62953 D25 -0.48453 -0.00019 -0.06285 -0.00046 -0.06336 -0.54789 D26 1.62701 -0.00010 -0.06761 0.00016 -0.06740 1.55962 D27 -2.64016 -0.00013 -0.06493 0.00008 -0.06494 -2.70510 D28 1.62682 -0.00009 -0.06722 -0.00013 -0.06729 1.55953 D29 -2.54482 0.00000 -0.07198 0.00049 -0.07132 -2.61614 D30 -0.52880 -0.00003 -0.06931 0.00042 -0.06887 -0.59767 D31 -2.64027 -0.00012 -0.06386 -0.00079 -0.06473 -2.70500 D32 -0.52872 -0.00003 -0.06862 -0.00017 -0.06877 -0.59749 D33 1.48729 -0.00006 -0.06595 -0.00025 -0.06631 1.42098 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.106060 0.001800 NO RMS Displacement 0.030640 0.001200 NO Predicted change in Energy=-5.575390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149960 1.542709 0.092039 2 1 0 0.182095 2.628746 0.053033 3 6 0 -1.167114 0.922249 0.250593 4 1 0 -1.996719 1.581399 0.493815 5 6 0 1.255130 0.787009 -0.002039 6 1 0 2.246756 1.217857 -0.114838 7 6 0 -1.321461 -0.402609 0.101023 8 1 0 -2.286615 -0.891351 0.207375 9 6 0 1.204789 -0.711483 0.083177 10 1 0 1.484804 -1.005442 1.118379 11 1 0 1.972706 -1.158873 -0.577566 12 6 0 -0.175525 -1.301631 -0.264521 13 1 0 -0.230612 -1.500018 -1.357343 14 1 0 -0.288814 -2.286682 0.228618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087212 0.000000 3 C 1.464512 2.184383 0.000000 4 H 2.184296 2.457326 1.087143 0.000000 5 C 1.342138 2.132237 2.439135 3.383999 0.000000 6 H 2.131872 2.506314 3.446075 4.302289 1.087049 7 C 2.439144 3.384095 1.342179 2.132264 2.839830 8 H 3.445990 4.302259 2.131735 2.506109 3.924883 9 C 2.488800 3.493414 2.884967 3.959240 1.501757 10 H 3.054219 4.004914 3.391418 4.382103 2.126256 11 H 3.327059 4.236744 3.856863 4.940980 2.152348 12 C 2.885021 3.959368 2.488822 3.493377 2.545209 13 H 3.391715 4.382486 3.054484 4.005128 3.045451 14 H 3.856865 4.941054 3.327031 4.236664 3.447396 6 7 8 9 10 6 H 0.000000 7 C 3.924879 0.000000 8 H 5.010392 1.087061 0.000000 9 C 2.201649 2.545125 3.498239 0.000000 10 H 2.654139 3.045250 3.881565 1.111964 0.000000 11 H 2.436815 3.447312 4.339300 1.107446 1.771389 12 C 3.498238 1.501676 2.201753 1.540920 2.181017 13 H 3.881754 2.126286 2.654424 2.181115 3.052287 14 H 4.339224 2.152294 2.436927 2.175604 2.361984 11 12 13 14 11 H 0.000000 12 C 2.175609 0.000000 13 H 2.362000 1.112049 0.000000 14 H 2.652614 1.107405 1.771300 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 -1.272634 0.727396 -0.077307 2 1 0 -2.237746 1.207915 -0.217633 3 6 0 -1.271745 -0.728927 0.077341 4 1 0 -2.236229 -1.210547 0.217672 5 6 0 -0.122844 1.419070 -0.047223 6 1 0 -0.091374 2.500436 -0.153675 7 6 0 -0.121067 -1.419194 0.047070 8 1 0 -0.088555 -2.500509 0.153848 9 6 0 1.202997 0.750494 0.177334 10 1 0 1.474958 0.879627 1.247766 11 1 0 1.994632 1.265367 -0.401162 12 6 0 1.203937 -0.749069 -0.177271 13 1 0 1.476326 -0.877937 -1.247715 14 1 0 1.996132 -1.262974 0.401240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0824215 5.0052396 2.6419106 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 132.8879702495 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001646 0.000001 -0.000258 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310500274146E-01 A.U. after 11 cycles NFock= 10 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 -0.000045487 0.000006723 -0.000023028 2 1 0.000006682 0.000012531 0.000006433 3 6 0.000065277 -0.000010955 -0.000006525 4 1 -0.000042728 0.000016503 0.000004787 5 6 0.000082668 -0.000106504 -0.000085287 6 1 -0.000019888 0.000002313 -0.000000984 7 6 -0.000007657 -0.000071640 0.000123627 8 1 0.000019546 -0.000003274 -0.000020748 9 6 -0.000151939 0.000063182 0.000067116 10 1 0.000013643 -0.000012961 0.000032068 11 1 -0.000003590 -0.000028504 0.000031281 12 6 0.000061196 0.000154307 -0.000108739 13 1 0.000003068 0.000004305 -0.000001316 14 1 0.000019209 -0.000026025 -0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154307 RMS 0.000056094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109052 RMS 0.000026363 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 Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 DE= -4.78D-05 DEPred=-5.58D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.2426D+00 7.7439D-01 Trust test= 8.58D-01 RLast= 2.58D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00071 0.00592 0.01045 0.01586 0.01711 Eigenvalues --- 0.01727 0.02261 0.03342 0.03804 0.04551 Eigenvalues --- 0.05109 0.07653 0.09244 0.09598 0.12411 Eigenvalues --- 0.15609 0.15961 0.16025 0.16039 0.18640 Eigenvalues --- 0.21003 0.21926 0.24522 0.31500 0.34282 Eigenvalues --- 0.35860 0.36240 0.36677 0.37072 0.37232 Eigenvalues --- 0.37529 0.37607 0.39746 0.42020 0.49517 Eigenvalues --- 0.71596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.69103795D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32207 -0.00180 -0.41100 0.09748 -0.00676 Iteration 1 RMS(Cart)= 0.01817777 RMS(Int)= 0.00026874 Iteration 2 RMS(Cart)= 0.00020292 RMS(Int)= 0.00021395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00001 -0.00010 -0.00001 -0.00011 2.05443 R2 2.76753 -0.00001 0.00063 -0.00002 0.00080 2.76833 R3 2.53627 0.00004 0.00028 0.00004 0.00042 2.53669 R4 2.05440 0.00004 -0.00010 0.00007 -0.00003 2.05437 R5 2.53635 0.00000 0.00027 -0.00002 0.00035 2.53670 R6 2.05422 -0.00002 -0.00027 -0.00013 -0.00040 2.05383 R7 2.83791 -0.00008 0.00037 -0.00007 0.00022 2.83813 R8 2.05425 -0.00002 -0.00025 -0.00015 -0.00040 2.05385 R9 2.83776 -0.00004 0.00029 0.00007 0.00028 2.83804 R10 2.10131 0.00004 0.00018 0.00002 0.00020 2.10150 R11 2.09277 -0.00001 -0.00057 0.00008 -0.00049 2.09228 R12 2.91192 -0.00011 -0.00075 -0.00001 -0.00096 2.91095 R13 2.10147 0.00000 0.00019 -0.00007 0.00012 2.10159 R14 2.09269 0.00001 -0.00050 0.00005 -0.00045 2.09224 A1 2.04168 0.00001 0.00024 0.00002 0.00036 2.04204 A2 2.13601 0.00000 0.00056 -0.00007 0.00061 2.13662 A3 2.10550 -0.00001 -0.00080 0.00005 -0.00097 2.10452 A4 2.04163 0.00002 0.00025 0.00004 0.00041 2.04204 A5 2.10546 -0.00001 -0.00082 0.00008 -0.00096 2.10450 A6 2.13609 -0.00001 0.00057 -0.00012 0.00055 2.13665 A7 2.13562 0.00000 0.00109 -0.00006 0.00127 2.13689 A8 2.12969 -0.00002 -0.00271 -0.00016 -0.00335 2.12634 A9 2.01745 0.00002 0.00158 0.00022 0.00203 2.01948 A10 2.13530 0.00003 0.00109 0.00009 0.00143 2.13673 A11 2.12978 -0.00002 -0.00275 -0.00015 -0.00339 2.12639 A12 2.01770 0.00000 0.00161 0.00005 0.00190 2.01960 A13 1.88407 0.00002 0.00011 0.00025 0.00062 1.88468 A14 1.92411 -0.00001 0.00267 -0.00008 0.00287 1.92697 A15 1.98163 0.00001 -0.00456 0.00012 -0.00531 1.97632 A16 1.84838 -0.00001 0.00047 -0.00018 0.00017 1.84855 A17 1.91176 0.00001 0.00082 -0.00011 0.00087 1.91263 A18 1.90900 -0.00002 0.00083 -0.00001 0.00114 1.91014 A19 1.98161 0.00002 -0.00441 -0.00003 -0.00531 1.97630 A20 1.88411 0.00002 0.00013 0.00016 0.00056 1.88467 A21 1.92417 -0.00001 0.00267 -0.00005 0.00289 1.92707 A22 1.91181 0.00000 0.00074 -0.00005 0.00085 1.91266 A23 1.90904 -0.00003 0.00065 0.00013 0.00111 1.91014 A24 1.84820 0.00000 0.00056 -0.00018 0.00026 1.84845 D1 -0.18345 0.00001 -0.01268 0.00019 -0.01250 -0.19595 D2 2.96051 0.00000 -0.01252 -0.00003 -0.01253 2.94798 D3 2.96065 0.00000 -0.01248 -0.00002 -0.01247 2.94819 D4 -0.17857 -0.00002 -0.01233 -0.00024 -0.01249 -0.19107 D5 0.00857 0.00000 0.00016 0.00015 0.00029 0.00886 D6 3.11759 -0.00001 -0.00150 0.00010 -0.00136 3.11623 D7 -3.13567 0.00001 -0.00004 0.00037 0.00025 -3.13542 D8 -0.02665 0.00000 -0.00170 0.00032 -0.00140 -0.02805 D9 -3.13601 0.00002 0.00044 0.00016 0.00053 -3.13548 D10 -0.02633 0.00000 -0.00165 -0.00004 -0.00170 -0.02803 D11 0.00808 0.00001 0.00060 -0.00008 0.00050 0.00858 D12 3.11776 -0.00001 -0.00149 -0.00027 -0.00173 3.11604 D13 -1.72959 0.00000 0.02855 -0.00022 0.02835 -1.70125 D14 2.54220 0.00001 0.02652 -0.00010 0.02627 2.56846 D15 0.39336 0.00004 0.02668 -0.00011 0.02645 0.41980 D16 1.38150 -0.00001 0.02699 -0.00027 0.02679 1.40829 D17 -0.62990 0.00000 0.02496 -0.00015 0.02471 -0.60518 D18 -2.77874 0.00003 0.02513 -0.00016 0.02489 -2.75385 D19 0.39304 0.00004 0.02666 0.00020 0.02674 0.41978 D20 -1.72999 0.00001 0.02852 0.00016 0.02870 -1.70129 D21 2.54196 0.00001 0.02638 0.00031 0.02653 2.56850 D22 -2.77845 0.00002 0.02470 0.00001 0.02465 -2.75380 D23 1.38171 -0.00001 0.02656 -0.00002 0.02661 1.40832 D24 -0.62953 -0.00001 0.02442 0.00013 0.02444 -0.60508 D25 -0.54789 -0.00007 -0.03739 -0.00018 -0.03752 -0.58541 D26 1.55962 -0.00003 -0.03968 -0.00003 -0.03976 1.51986 D27 -2.70510 -0.00005 -0.03823 -0.00020 -0.03835 -2.74344 D28 1.55953 -0.00003 -0.03974 0.00013 -0.03967 1.51987 D29 -2.61614 0.00001 -0.04202 0.00029 -0.04191 -2.65805 D30 -0.59767 0.00000 -0.04058 0.00011 -0.04050 -0.63816 D31 -2.70500 -0.00005 -0.03826 -0.00016 -0.03834 -2.74334 D32 -0.59749 -0.00001 -0.04054 0.00000 -0.04057 -0.63806 D33 1.42098 -0.00002 -0.03910 -0.00018 -0.03916 1.38182 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.063768 0.001800 NO RMS Displacement 0.018214 0.001200 NO Predicted change in Energy=-4.377642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150000 1.540998 0.084064 2 1 0 0.180220 2.626571 0.033812 3 6 0 -1.165159 0.919620 0.258078 4 1 0 -1.992261 1.577789 0.512172 5 6 0 1.255359 0.785176 -0.009970 6 1 0 2.246173 1.214333 -0.133774 7 6 0 -1.319549 -0.405436 0.108616 8 1 0 -2.281926 -0.896839 0.225206 9 6 0 1.202200 -0.712202 0.093263 10 1 0 1.460408 -0.993758 1.137653 11 1 0 1.980830 -1.171160 -0.546230 12 6 0 -0.174176 -1.298192 -0.274251 13 1 0 -0.225060 -1.470405 -1.371769 14 1 0 -0.287681 -2.294613 0.194874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087155 0.000000 3 C 1.464936 2.184954 0.000000 4 H 2.184928 2.459358 1.087128 0.000000 5 C 1.342359 2.132739 2.439023 3.383475 0.000000 6 H 2.132629 2.508119 3.446389 4.302751 1.086838 7 C 2.439013 3.383485 1.342366 2.132740 2.839326 8 H 3.446336 4.302698 2.132550 2.507995 3.923884 9 C 2.486789 3.492189 2.879999 3.952736 1.501874 10 H 3.041744 3.995513 3.365749 4.350288 2.126896 11 H 3.332418 4.242806 3.862062 4.945947 2.154329 12 C 2.880014 3.952754 2.486787 3.492157 2.540440 13 H 3.365808 4.350301 3.041777 3.995462 3.022214 14 H 3.862093 4.946001 3.332455 4.242850 3.450802 6 7 8 9 10 6 H 0.000000 7 C 3.923873 0.000000 8 H 5.008952 1.086848 0.000000 9 C 2.202945 2.540386 3.491509 0.000000 10 H 2.666387 3.022119 3.853183 1.112067 0.000000 11 H 2.435387 3.450747 4.340674 1.107185 1.771375 12 C 3.491505 1.501825 2.202987 1.540409 2.181288 13 H 3.853238 2.126877 2.666459 2.181344 3.060260 14 H 4.340638 2.154341 2.435510 2.175797 2.374210 11 12 13 14 11 H 0.000000 12 C 2.175812 0.000000 13 H 2.374239 1.112111 0.000000 14 H 2.637711 1.107167 1.771330 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 -1.270690 0.727605 -0.082541 2 1 0 -2.234771 1.207184 -0.232404 3 6 0 -1.270462 -0.727997 0.082567 4 1 0 -2.234387 -1.207881 0.232253 5 6 0 -0.120408 1.418778 -0.049989 6 1 0 -0.086099 2.499129 -0.163483 7 6 0 -0.119943 -1.418788 0.049986 8 1 0 -0.085439 -2.499136 0.163547 9 6 0 1.201060 0.746609 0.189877 10 1 0 1.451892 0.857145 1.267633 11 1 0 2.005557 1.267932 -0.364077 12 6 0 1.201290 -0.746259 -0.189868 13 1 0 1.452166 -0.856757 -1.267663 14 1 0 2.006000 -1.267304 0.364001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0842916 5.0111196 2.6496151 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 132.9290409317 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001028 -0.000007 0.000225 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310482842801E-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 -0.000017788 -0.000023011 0.000007979 2 1 -0.000004923 -0.000014258 -0.000001933 3 6 0.000046727 -0.000005569 -0.000029713 4 1 0.000005155 -0.000000918 0.000010486 5 6 0.000028485 0.000079486 0.000077320 6 1 -0.000039247 0.000004318 -0.000004341 7 6 -0.000116707 0.000065074 -0.000042637 8 1 0.000028615 0.000020987 0.000002246 9 6 0.000073143 -0.000021403 -0.000085718 10 1 0.000002529 -0.000020823 -0.000008274 11 1 0.000003641 0.000018383 -0.000013145 12 6 -0.000009218 -0.000093068 0.000042825 13 1 0.000018634 -0.000010021 0.000020182 14 1 -0.000019045 0.000000825 0.000024722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116707 RMS 0.000039820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078188 RMS 0.000021993 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 18 22 23 24 DE= -1.74D-06 DEPred=-4.38D-06 R= 3.98D-01 Trust test= 3.98D-01 RLast= 1.52D-01 DXMaxT set to 2.52D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00095 0.00595 0.01050 0.01586 0.01711 Eigenvalues --- 0.01751 0.02266 0.03372 0.03864 0.04569 Eigenvalues --- 0.05182 0.07764 0.09267 0.09588 0.12387 Eigenvalues --- 0.15631 0.15962 0.16025 0.16044 0.18596 Eigenvalues --- 0.20986 0.21920 0.24700 0.31574 0.34269 Eigenvalues --- 0.35866 0.36257 0.36683 0.37074 0.37232 Eigenvalues --- 0.37529 0.37607 0.39745 0.42053 0.49524 Eigenvalues --- 0.71585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.07337566D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84304 0.02731 -0.03642 0.17143 -0.00536 Iteration 1 RMS(Cart)= 0.01206128 RMS(Int)= 0.00013677 Iteration 2 RMS(Cart)= 0.00008774 RMS(Int)= 0.00011720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 -0.00001 0.00006 0.00001 0.00006 2.05449 R2 2.76833 -0.00004 -0.00046 -0.00005 -0.00062 2.76771 R3 2.53669 -0.00002 -0.00021 0.00001 -0.00025 2.53644 R4 2.05437 0.00000 0.00005 0.00004 0.00009 2.05447 R5 2.53670 -0.00002 -0.00020 0.00000 -0.00025 2.53645 R6 2.05383 -0.00003 0.00020 -0.00004 0.00016 2.05399 R7 2.83813 0.00006 -0.00017 -0.00003 -0.00016 2.83797 R8 2.05385 -0.00003 0.00020 -0.00004 0.00016 2.05400 R9 2.83804 0.00008 -0.00017 0.00004 -0.00009 2.83795 R10 2.10150 0.00000 -0.00013 0.00005 -0.00008 2.10143 R11 2.09228 0.00000 0.00035 -0.00002 0.00032 2.09260 R12 2.91095 0.00007 0.00053 -0.00005 0.00059 2.91154 R13 2.10159 -0.00002 -0.00012 -0.00001 -0.00013 2.10146 R14 2.09224 0.00001 0.00035 0.00001 0.00035 2.09259 A1 2.04204 -0.00002 -0.00020 -0.00001 -0.00027 2.04177 A2 2.13662 -0.00001 -0.00037 -0.00001 -0.00044 2.13617 A3 2.10452 0.00003 0.00057 0.00002 0.00071 2.10524 A4 2.04204 -0.00002 -0.00020 0.00000 -0.00026 2.04178 A5 2.10450 0.00003 0.00056 0.00003 0.00071 2.10521 A6 2.13665 -0.00001 -0.00036 -0.00003 -0.00045 2.13619 A7 2.13689 -0.00002 -0.00077 -0.00004 -0.00094 2.13595 A8 2.12634 -0.00001 0.00191 -0.00002 0.00215 2.12849 A9 2.01948 0.00002 -0.00111 0.00007 -0.00117 2.01832 A10 2.13673 0.00000 -0.00079 0.00007 -0.00085 2.13588 A11 2.12639 -0.00002 0.00192 -0.00007 0.00212 2.12852 A12 2.01960 0.00001 -0.00110 0.00000 -0.00124 2.01836 A13 1.88468 0.00000 -0.00010 -0.00003 -0.00027 1.88441 A14 1.92697 0.00001 -0.00183 0.00007 -0.00191 1.92506 A15 1.97632 -0.00001 0.00310 0.00001 0.00359 1.97991 A16 1.84855 0.00000 -0.00029 -0.00003 -0.00026 1.84829 A17 1.91263 -0.00001 -0.00053 -0.00001 -0.00063 1.91200 A18 1.91014 0.00002 -0.00058 -0.00001 -0.00076 1.90938 A19 1.97630 0.00000 0.00309 0.00004 0.00361 1.97991 A20 1.88467 0.00000 -0.00006 -0.00003 -0.00024 1.88443 A21 1.92707 0.00000 -0.00187 0.00000 -0.00202 1.92505 A22 1.91266 -0.00002 -0.00053 0.00000 -0.00062 1.91204 A23 1.91014 0.00002 -0.00055 -0.00005 -0.00077 1.90937 A24 1.84845 0.00000 -0.00032 0.00005 -0.00020 1.84825 D1 -0.19595 -0.00001 0.00830 -0.00015 0.00816 -0.18779 D2 2.94798 0.00000 0.00820 0.00003 0.00822 2.95620 D3 2.94819 0.00000 0.00819 -0.00014 0.00803 2.95622 D4 -0.19107 0.00001 0.00808 0.00004 0.00809 -0.18298 D5 0.00886 -0.00001 -0.00027 -0.00013 -0.00038 0.00847 D6 3.11623 0.00001 0.00098 0.00004 0.00100 3.11722 D7 -3.13542 -0.00001 -0.00014 -0.00014 -0.00024 -3.13566 D8 -0.02805 0.00000 0.00110 0.00003 0.00114 -0.02691 D9 -3.13548 -0.00001 -0.00016 -0.00006 -0.00019 -3.13566 D10 -0.02803 0.00000 0.00123 -0.00006 0.00117 -0.02685 D11 0.00858 0.00000 -0.00027 0.00013 -0.00013 0.00846 D12 3.11604 0.00001 0.00112 0.00013 0.00123 3.11727 D13 -1.70125 0.00000 -0.01889 -0.00003 -0.01893 -1.72018 D14 2.56846 -0.00001 -0.01752 -0.00001 -0.01745 2.55102 D15 0.41980 -0.00003 -0.01760 -0.00007 -0.01760 0.40220 D16 1.40829 0.00001 -0.01772 0.00012 -0.01764 1.39065 D17 -0.60518 0.00001 -0.01635 0.00014 -0.01616 -0.62134 D18 -2.75385 -0.00002 -0.01643 0.00009 -0.01631 -2.77016 D19 0.41978 -0.00003 -0.01772 0.00002 -0.01764 0.40214 D20 -1.70129 0.00000 -0.01903 0.00002 -0.01902 -1.72031 D21 2.56850 -0.00001 -0.01763 -0.00001 -0.01756 2.55093 D22 -2.75380 -0.00002 -0.01642 0.00002 -0.01636 -2.77016 D23 1.40832 0.00001 -0.01773 0.00002 -0.01774 1.39058 D24 -0.60508 0.00001 -0.01633 -0.00001 -0.01629 -0.62137 D25 -0.58541 0.00005 0.02477 0.00003 0.02477 -0.56064 D26 1.51986 0.00003 0.02640 0.00001 0.02644 1.54630 D27 -2.74344 0.00003 0.02542 0.00004 0.02542 -2.71803 D28 1.51987 0.00003 0.02636 -0.00001 0.02638 1.54624 D29 -2.65805 0.00001 0.02799 -0.00003 0.02805 -2.63000 D30 -0.63816 0.00001 0.02701 0.00000 0.02702 -0.61114 D31 -2.74334 0.00003 0.02539 -0.00006 0.02528 -2.71805 D32 -0.63806 0.00001 0.02702 -0.00008 0.02696 -0.61111 D33 1.38182 0.00001 0.02604 -0.00005 0.02593 1.40775 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.042312 0.001800 NO RMS Displacement 0.012057 0.001200 NO Predicted change in Energy=-1.721060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149968 1.542110 0.089291 2 1 0 0.181447 2.627998 0.046430 3 6 0 -1.166430 0.921366 0.253143 4 1 0 -1.995212 1.580198 0.500156 5 6 0 1.255263 0.786421 -0.004660 6 1 0 2.246494 1.216836 -0.121297 7 6 0 -1.320910 -0.403537 0.103618 8 1 0 -2.285101 -0.893145 0.213335 9 6 0 1.203918 -0.711715 0.086598 10 1 0 1.476596 -1.001706 1.124941 11 1 0 1.975528 -1.163049 -0.566972 12 6 0 -0.175074 -1.300433 -0.267828 13 1 0 -0.228628 -1.490064 -1.362274 14 1 0 -0.288479 -2.289400 0.217264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087190 0.000000 3 C 1.464607 2.184512 0.000000 4 H 2.184504 2.457966 1.087177 0.000000 5 C 1.342226 2.132392 2.439113 3.383860 0.000000 6 H 2.132035 2.506776 3.446093 4.302360 1.086922 7 C 2.439104 3.383866 1.342233 2.132400 2.839787 8 H 3.446072 4.302344 2.132009 2.506737 3.924620 9 C 2.488080 3.492956 2.883269 3.957060 1.501791 10 H 3.050166 4.001918 3.382873 4.371503 2.126590 11 H 3.328849 4.238753 3.858663 4.942767 2.153000 12 C 2.883269 3.957074 2.488090 3.492956 2.543636 13 H 3.382965 4.371618 3.050252 4.001996 3.037669 14 H 3.858638 4.942755 3.328830 4.238721 3.448633 6 7 8 9 10 6 H 0.000000 7 C 3.924610 0.000000 8 H 5.009925 1.086930 0.000000 9 C 2.202157 2.543623 3.496030 0.000000 10 H 2.658530 3.037589 3.872102 1.112028 0.000000 11 H 2.436371 3.448631 4.339895 1.107357 1.771309 12 C 3.496013 1.501778 2.202184 1.540722 2.181068 13 H 3.872152 2.126608 2.658559 2.181110 3.054917 14 H 4.339863 2.152977 2.436399 2.175641 2.365909 11 12 13 14 11 H 0.000000 12 C 2.175650 0.000000 13 H 2.365956 1.112042 0.000000 14 H 2.647532 1.107354 1.771288 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 -1.271656 0.727950 -0.079124 2 1 0 -2.236234 1.208522 -0.222721 3 6 0 -1.271586 -0.728082 0.079131 4 1 0 -2.236106 -1.208741 0.222741 5 6 0 -0.121460 1.419077 -0.048102 6 1 0 -0.088764 2.500029 -0.157070 7 6 0 -0.121306 -1.419081 0.048073 8 1 0 -0.088558 -2.500039 0.157046 9 6 0 1.202641 0.748719 0.181575 10 1 0 1.467731 0.871403 1.254553 11 1 0 1.998886 1.265528 -0.388638 12 6 0 1.202723 -0.748597 -0.181564 13 1 0 1.467917 -0.871304 -1.254529 14 1 0 1.998988 -1.265319 0.388692 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0829172 5.0073306 2.6444683 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 132.9016975437 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000679 0.000002 0.000051 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310468532612E-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 -0.000006145 0.000006148 -0.000001433 2 1 0.000003739 0.000009064 0.000001538 3 6 0.000009388 -0.000002101 -0.000001207 4 1 -0.000013876 0.000005415 0.000000640 5 6 0.000014007 -0.000049871 -0.000044224 6 1 0.000003430 -0.000000379 0.000002338 7 6 0.000020661 -0.000037427 0.000039113 8 1 0.000002587 -0.000005756 -0.000005354 9 6 -0.000051884 0.000028583 0.000040371 10 1 0.000005560 0.000003474 0.000011113 11 1 0.000000015 -0.000012597 0.000009779 12 6 0.000008887 0.000059189 -0.000038882 13 1 -0.000005048 0.000005354 -0.000003731 14 1 0.000008680 -0.000009096 -0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059189 RMS 0.000021578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037662 RMS 0.000010835 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 25 DE= -1.43D-06 DEPred=-1.72D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.2426D+00 3.0256D-01 Trust test= 8.31D-01 RLast= 1.01D-01 DXMaxT set to 2.52D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00098 0.00593 0.01049 0.01586 0.01727 Eigenvalues --- 0.01754 0.02270 0.03378 0.03880 0.04556 Eigenvalues --- 0.05243 0.07882 0.09347 0.09681 0.12438 Eigenvalues --- 0.15648 0.15967 0.15978 0.16026 0.18606 Eigenvalues --- 0.20963 0.21922 0.24764 0.31626 0.34238 Eigenvalues --- 0.35837 0.36280 0.36675 0.37073 0.37204 Eigenvalues --- 0.37293 0.37565 0.39723 0.42037 0.49583 Eigenvalues --- 0.71588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.82328142D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99632 0.19978 -0.15870 -0.04041 0.00301 Iteration 1 RMS(Cart)= 0.00466268 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00001 -0.00003 0.00001 -0.00002 2.05447 R2 2.76771 0.00001 0.00020 0.00000 0.00021 2.76791 R3 2.53644 0.00001 0.00010 0.00000 0.00011 2.53655 R4 2.05447 0.00001 -0.00001 0.00001 0.00000 2.05447 R5 2.53645 0.00001 0.00009 0.00000 0.00009 2.53655 R6 2.05399 0.00000 -0.00009 -0.00001 -0.00010 2.05388 R7 2.83797 -0.00004 0.00006 -0.00001 0.00004 2.83802 R8 2.05400 0.00000 -0.00010 -0.00002 -0.00011 2.05389 R9 2.83795 -0.00003 0.00007 0.00000 0.00006 2.83801 R10 2.10143 0.00001 0.00005 0.00001 0.00005 2.10148 R11 2.09260 0.00000 -0.00013 0.00001 -0.00012 2.09248 R12 2.91154 -0.00003 -0.00023 0.00002 -0.00022 2.91133 R13 2.10146 0.00000 0.00003 -0.00001 0.00003 2.10148 R14 2.09259 0.00000 -0.00012 0.00000 -0.00011 2.09248 A1 2.04177 0.00001 0.00009 0.00001 0.00010 2.04187 A2 2.13617 0.00000 0.00016 -0.00001 0.00015 2.13632 A3 2.10524 -0.00001 -0.00025 0.00000 -0.00025 2.10498 A4 2.04178 0.00001 0.00010 0.00000 0.00010 2.04188 A5 2.10521 -0.00001 -0.00024 0.00001 -0.00023 2.10498 A6 2.13619 0.00000 0.00014 -0.00001 0.00013 2.13633 A7 2.13595 0.00000 0.00032 -0.00001 0.00032 2.13627 A8 2.12849 0.00000 -0.00084 0.00000 -0.00085 2.12764 A9 2.01832 0.00000 0.00050 0.00001 0.00052 2.01884 A10 2.13588 0.00001 0.00035 0.00002 0.00037 2.13625 A11 2.12852 0.00000 -0.00084 -0.00001 -0.00087 2.12765 A12 2.01836 -0.00001 0.00048 0.00000 0.00048 2.01884 A13 1.88441 0.00000 0.00014 0.00000 0.00014 1.88455 A14 1.92506 0.00000 0.00073 0.00000 0.00074 1.92579 A15 1.97991 0.00001 -0.00134 0.00001 -0.00136 1.97855 A16 1.84829 0.00000 0.00006 -0.00001 0.00004 1.84833 A17 1.91200 0.00001 0.00022 0.00002 0.00025 1.91225 A18 1.90938 -0.00001 0.00028 -0.00001 0.00028 1.90966 A19 1.97991 0.00001 -0.00134 0.00000 -0.00136 1.97855 A20 1.88443 0.00000 0.00013 -0.00002 0.00012 1.88455 A21 1.92505 0.00000 0.00074 0.00001 0.00076 1.92580 A22 1.91204 0.00001 0.00021 -0.00001 0.00021 1.91225 A23 1.90937 -0.00001 0.00027 0.00001 0.00029 1.90966 A24 1.84825 0.00000 0.00008 0.00000 0.00007 1.84832 D1 -0.18779 0.00000 -0.00326 0.00004 -0.00322 -0.19100 D2 2.95620 0.00000 -0.00320 0.00002 -0.00317 2.95303 D3 2.95622 0.00000 -0.00321 0.00004 -0.00317 2.95305 D4 -0.18298 -0.00001 -0.00316 0.00003 -0.00313 -0.18611 D5 0.00847 0.00000 0.00010 0.00003 0.00013 0.00860 D6 3.11722 0.00000 -0.00037 -0.00001 -0.00038 3.11684 D7 -3.13566 0.00001 0.00005 0.00003 0.00008 -3.13559 D8 -0.02691 0.00000 -0.00042 -0.00002 -0.00043 -0.02734 D9 -3.13566 0.00001 0.00009 -0.00001 0.00008 -3.13558 D10 -0.02685 0.00000 -0.00046 -0.00002 -0.00048 -0.02733 D11 0.00846 0.00000 0.00015 -0.00003 0.00013 0.00858 D12 3.11727 -0.00001 -0.00040 -0.00004 -0.00043 3.11683 D13 -1.72018 0.00000 0.00730 -0.00003 0.00728 -1.71290 D14 2.55102 0.00000 0.00677 -0.00001 0.00676 2.55777 D15 0.40220 0.00002 0.00682 0.00000 0.00681 0.40901 D16 1.39065 -0.00001 0.00687 -0.00007 0.00680 1.39745 D17 -0.62134 0.00000 0.00633 -0.00005 0.00628 -0.61506 D18 -2.77016 0.00001 0.00638 -0.00004 0.00634 -2.76382 D19 0.40214 0.00002 0.00686 0.00000 0.00686 0.40900 D20 -1.72031 0.00000 0.00737 0.00002 0.00739 -1.71292 D21 2.55093 0.00000 0.00681 0.00003 0.00683 2.55776 D22 -2.77016 0.00001 0.00634 -0.00001 0.00633 -2.76382 D23 1.39058 0.00000 0.00685 0.00001 0.00686 1.39744 D24 -0.62137 0.00000 0.00629 0.00001 0.00630 -0.61506 D25 -0.56064 -0.00003 -0.00962 0.00001 -0.00962 -0.57026 D26 1.54630 -0.00001 -0.01021 -0.00002 -0.01023 1.53608 D27 -2.71803 -0.00002 -0.00984 -0.00001 -0.00985 -2.72788 D28 1.54624 -0.00001 -0.01018 0.00002 -0.01017 1.53607 D29 -2.63000 0.00000 -0.01077 -0.00001 -0.01078 -2.64078 D30 -0.61114 0.00000 -0.01040 0.00000 -0.01040 -0.62155 D31 -2.71805 -0.00002 -0.00983 0.00001 -0.00982 -2.72787 D32 -0.61111 0.00000 -0.01041 -0.00002 -0.01043 -0.62154 D33 1.40775 -0.00001 -0.01005 -0.00001 -0.01006 1.39769 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016350 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-6.521804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149982 1.541673 0.087258 2 1 0 0.180981 2.627447 0.041530 3 6 0 -1.165931 0.920692 0.255034 4 1 0 -1.994075 1.579273 0.504836 5 6 0 1.255320 0.785950 -0.006711 6 1 0 2.246346 1.215937 -0.126131 7 6 0 -1.320426 -0.404266 0.105560 8 1 0 -2.283897 -0.894559 0.217924 9 6 0 1.203258 -0.711895 0.089182 10 1 0 1.470375 -0.998681 1.129889 11 1 0 1.977614 -1.166206 -0.558949 12 6 0 -0.174741 -1.299563 -0.270317 13 1 0 -0.227226 -1.482462 -1.365974 14 1 0 -0.288200 -2.291457 0.208612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464715 2.184666 0.000000 4 H 2.184666 2.458494 1.087177 0.000000 5 C 1.342282 2.132521 2.439082 3.383728 0.000000 6 H 2.132225 2.507231 3.446170 4.302477 1.086868 7 C 2.439080 3.383726 1.342283 2.132522 2.839663 8 H 3.446166 4.302472 2.132220 2.507221 3.924363 9 C 2.487562 3.492639 2.881997 3.955397 1.501814 10 H 3.046952 3.999484 3.376311 4.363365 2.126738 11 H 3.330230 4.240315 3.859998 4.944048 2.153506 12 C 2.882000 3.955400 2.487566 3.492640 2.542425 13 H 3.376323 4.363376 3.046963 3.999488 3.031704 14 H 3.860002 4.944053 3.330236 4.240319 3.449529 6 7 8 9 10 6 H 0.000000 7 C 3.924360 0.000000 8 H 5.009558 1.086871 0.000000 9 C 2.202482 2.542418 3.494309 0.000000 10 H 2.661626 3.031691 3.864852 1.112056 0.000000 11 H 2.436012 3.449521 4.340253 1.107293 1.771308 12 C 3.494308 1.501811 2.202487 1.540608 2.181173 13 H 3.864857 2.126736 2.661627 2.181178 3.056996 14 H 4.340252 2.153509 2.436025 2.175713 2.369095 11 12 13 14 11 H 0.000000 12 C 2.175712 0.000000 13 H 2.369098 1.112057 0.000000 14 H 2.643720 1.107294 1.771302 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 -1.271229 0.727888 -0.080449 2 1 0 -2.235591 1.208139 -0.226475 3 6 0 -1.271187 -0.727963 0.080453 4 1 0 -2.235519 -1.208271 0.226468 5 6 0 -0.120968 1.418990 -0.048830 6 1 0 -0.087655 2.499688 -0.159570 7 6 0 -0.120882 -1.418993 0.048825 8 1 0 -0.087518 -2.499694 0.159564 9 6 0 1.202072 0.747846 0.184787 10 1 0 1.461723 0.865830 1.259649 11 1 0 2.001575 1.266376 -0.379147 12 6 0 1.202119 -0.747778 -0.184785 13 1 0 1.461785 -0.865753 -1.259646 14 1 0 2.001654 -1.266259 0.379149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833643 5.0088474 2.6464306 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 132.9121161149 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000002 0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310461595544E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-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 -0.000001310 -0.000000618 0.000000050 2 1 0.000000065 0.000000269 0.000000052 3 6 0.000003320 -0.000001379 -0.000001774 4 1 -0.000000821 0.000000481 0.000000690 5 6 0.000001132 0.000000710 0.000003158 6 1 -0.000001230 0.000000188 -0.000000345 7 6 -0.000005502 0.000001702 -0.000001088 8 1 0.000002143 0.000000623 -0.000000024 9 6 0.000000206 -0.000000543 -0.000002820 10 1 0.000000090 -0.000000173 -0.000000761 11 1 0.000000244 -0.000000300 -0.000000479 12 6 0.000001145 -0.000001278 0.000001613 13 1 0.000000586 0.000000174 0.000000910 14 1 -0.000000069 0.000000143 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005502 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002183 RMS 0.000000660 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 Swapping is turned off. Update second derivatives using D2CorX and points 18 22 23 24 25 26 DE= -6.94D-07 DEPred=-6.52D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.90D-02 DXMaxT set to 2.52D+00 ITU= 0 1 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00593 0.01049 0.01587 0.01731 Eigenvalues --- 0.01755 0.02271 0.03383 0.03883 0.04558 Eigenvalues --- 0.05229 0.07897 0.09342 0.09684 0.12434 Eigenvalues --- 0.15617 0.15937 0.15972 0.16026 0.18568 Eigenvalues --- 0.20839 0.21914 0.24766 0.31522 0.34208 Eigenvalues --- 0.35805 0.36282 0.36668 0.37056 0.37097 Eigenvalues --- 0.37250 0.37559 0.39714 0.42015 0.49588 Eigenvalues --- 0.71581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.26685995D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99717 0.04627 -0.02717 -0.01420 -0.00208 Iteration 1 RMS(Cart)= 0.00017731 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R2 2.76791 0.00000 -0.00001 0.00000 -0.00001 2.76790 R3 2.53655 0.00000 0.00000 0.00000 0.00000 2.53654 R4 2.05447 0.00000 0.00000 0.00000 0.00001 2.05447 R5 2.53655 0.00000 0.00000 0.00000 0.00000 2.53654 R6 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R7 2.83802 0.00000 0.00000 0.00000 -0.00001 2.83801 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R9 2.83801 0.00000 0.00000 0.00000 0.00000 2.83801 R10 2.10148 0.00000 0.00000 0.00000 0.00000 2.10148 R11 2.09248 0.00000 0.00000 0.00000 0.00001 2.09249 R12 2.91133 0.00000 0.00001 -0.00001 0.00000 2.91133 R13 2.10148 0.00000 0.00000 0.00000 0.00000 2.10148 R14 2.09248 0.00000 0.00001 0.00000 0.00001 2.09249 A1 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A2 2.13632 0.00000 -0.00001 0.00000 -0.00001 2.13632 A3 2.10498 0.00000 0.00001 0.00000 0.00001 2.10499 A4 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 A5 2.10498 0.00000 0.00001 0.00000 0.00001 2.10499 A6 2.13633 0.00000 -0.00001 0.00000 -0.00001 2.13632 A7 2.13627 0.00000 -0.00002 0.00000 -0.00002 2.13625 A8 2.12764 0.00000 0.00003 0.00000 0.00003 2.12767 A9 2.01884 0.00000 -0.00001 0.00000 -0.00001 2.01882 A10 2.13625 0.00000 -0.00001 0.00001 0.00000 2.13625 A11 2.12765 0.00000 0.00003 0.00000 0.00002 2.12767 A12 2.01884 0.00000 -0.00002 0.00000 -0.00002 2.01882 A13 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A14 1.92579 0.00000 -0.00003 0.00001 -0.00002 1.92577 A15 1.97855 0.00000 0.00006 0.00000 0.00005 1.97861 A16 1.84833 0.00000 -0.00001 0.00000 -0.00001 1.84833 A17 1.91225 0.00000 -0.00001 0.00000 -0.00001 1.91224 A18 1.90966 0.00000 -0.00001 0.00000 -0.00001 1.90965 A19 1.97855 0.00000 0.00006 0.00000 0.00006 1.97861 A20 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92580 0.00000 -0.00003 0.00000 -0.00003 1.92577 A22 1.91225 0.00000 -0.00001 0.00000 -0.00001 1.91224 A23 1.90966 0.00000 -0.00001 0.00000 -0.00001 1.90965 A24 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 D1 -0.19100 0.00000 0.00011 0.00000 0.00012 -0.19088 D2 2.95303 0.00000 0.00012 0.00001 0.00013 2.95316 D3 2.95305 0.00000 0.00011 0.00000 0.00011 2.95316 D4 -0.18611 0.00000 0.00012 0.00000 0.00012 -0.18599 D5 0.00860 0.00000 -0.00001 -0.00001 -0.00002 0.00858 D6 3.11684 0.00000 0.00002 0.00000 0.00001 3.11686 D7 -3.13559 0.00000 -0.00001 0.00000 -0.00001 -3.13560 D8 -0.02734 0.00000 0.00002 0.00000 0.00002 -0.02732 D9 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13559 D10 -0.02733 0.00000 0.00002 0.00000 0.00001 -0.02732 D11 0.00858 0.00000 0.00001 0.00000 0.00000 0.00859 D12 3.11683 0.00000 0.00002 0.00000 0.00002 3.11686 D13 -1.71290 0.00000 -0.00028 -0.00001 -0.00029 -1.71319 D14 2.55777 0.00000 -0.00026 -0.00001 -0.00026 2.55751 D15 0.40901 0.00000 -0.00026 -0.00001 -0.00027 0.40875 D16 1.39745 0.00000 -0.00026 0.00000 -0.00026 1.39719 D17 -0.61506 0.00000 -0.00023 0.00000 -0.00023 -0.61529 D18 -2.76382 0.00000 -0.00023 0.00000 -0.00024 -2.76406 D19 0.40900 0.00000 -0.00026 0.00000 -0.00026 0.40875 D20 -1.71292 0.00000 -0.00028 0.00000 -0.00028 -1.71320 D21 2.55776 0.00000 -0.00026 0.00000 -0.00026 2.55751 D22 -2.76382 0.00000 -0.00024 0.00000 -0.00024 -2.76406 D23 1.39744 0.00000 -0.00026 0.00001 -0.00026 1.39718 D24 -0.61506 0.00000 -0.00024 0.00001 -0.00024 -0.61530 D25 -0.57026 0.00000 0.00036 0.00001 0.00037 -0.56989 D26 1.53608 0.00000 0.00039 0.00000 0.00039 1.53647 D27 -2.72788 0.00000 0.00037 0.00000 0.00038 -2.72750 D28 1.53607 0.00000 0.00039 0.00000 0.00039 1.53646 D29 -2.64078 0.00000 0.00042 -0.00001 0.00041 -2.64036 D30 -0.62155 0.00000 0.00040 0.00000 0.00040 -0.62115 D31 -2.72787 0.00000 0.00037 0.00000 0.00037 -2.72751 D32 -0.62154 0.00000 0.00040 -0.00001 0.00039 -0.62115 D33 1.39769 0.00000 0.00038 0.00000 0.00038 1.39807 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.587914D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3423 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3423 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5018 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.9908 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.4024 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6067 -DE/DX = 0.0 ! ! A4 A(1,3,4) 116.9909 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.6064 -DE/DX = 0.0 ! ! A6 A(4,3,7) 122.4025 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.3991 -DE/DX = 0.0 ! ! A8 A(1,5,9) 121.9048 -DE/DX = 0.0 ! ! A9 A(6,5,9) 115.6708 -DE/DX = 0.0 ! ! A10 A(3,7,8) 122.3982 -DE/DX = 0.0 ! ! A11 A(3,7,12) 121.9052 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6712 -DE/DX = 0.0 ! ! A13 A(5,9,10) 107.977 -DE/DX = 0.0 ! ! A14 A(5,9,11) 110.3399 -DE/DX = 0.0 ! ! A15 A(5,9,12) 113.3627 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9017 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5636 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4156 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3624 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.977 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3403 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.564 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4157 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9012 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -10.9436 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.1962 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.1972 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -10.663 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.4927 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.5819 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.6559 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -1.5667 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -179.6557 -DE/DX = 0.0 ! ! D10 D(1,3,7,12) -1.5661 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.4918 -DE/DX = 0.0 ! ! D12 D(4,3,7,12) 178.5814 -DE/DX = 0.0 ! ! D13 D(1,5,9,10) -98.1421 -DE/DX = 0.0 ! ! D14 D(1,5,9,11) 146.5495 -DE/DX = 0.0 ! ! D15 D(1,5,9,12) 23.4348 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 80.0679 -DE/DX = 0.0 ! ! D17 D(6,5,9,11) -35.2405 -DE/DX = 0.0 ! ! D18 D(6,5,9,12) -158.3552 -DE/DX = 0.0 ! ! D19 D(3,7,12,9) 23.4341 -DE/DX = 0.0 ! ! D20 D(3,7,12,13) -98.1431 -DE/DX = 0.0 ! ! D21 D(3,7,12,14) 146.549 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -158.3555 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 80.0673 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -35.2406 -DE/DX = 0.0 ! ! D25 D(5,9,12,7) -32.6735 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) 88.0106 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) -156.296 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 88.0106 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -151.3053 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6119 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -156.2956 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6115 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 80.0819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149982 1.541673 0.087258 2 1 0 0.180981 2.627447 0.041530 3 6 0 -1.165931 0.920692 0.255034 4 1 0 -1.994075 1.579273 0.504836 5 6 0 1.255320 0.785950 -0.006711 6 1 0 2.246346 1.215937 -0.126131 7 6 0 -1.320426 -0.404266 0.105560 8 1 0 -2.283897 -0.894559 0.217924 9 6 0 1.203258 -0.711895 0.089182 10 1 0 1.470375 -0.998681 1.129889 11 1 0 1.977614 -1.166206 -0.558949 12 6 0 -0.174741 -1.299563 -0.270317 13 1 0 -0.227226 -1.482462 -1.365974 14 1 0 -0.288200 -2.291457 0.208612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464715 2.184666 0.000000 4 H 2.184666 2.458494 1.087177 0.000000 5 C 1.342282 2.132521 2.439082 3.383728 0.000000 6 H 2.132225 2.507231 3.446170 4.302477 1.086868 7 C 2.439080 3.383726 1.342283 2.132522 2.839663 8 H 3.446166 4.302472 2.132220 2.507221 3.924363 9 C 2.487562 3.492639 2.881997 3.955397 1.501814 10 H 3.046952 3.999484 3.376311 4.363365 2.126738 11 H 3.330230 4.240315 3.859998 4.944048 2.153506 12 C 2.882000 3.955400 2.487566 3.492640 2.542425 13 H 3.376323 4.363376 3.046963 3.999488 3.031704 14 H 3.860002 4.944053 3.330236 4.240319 3.449529 6 7 8 9 10 6 H 0.000000 7 C 3.924360 0.000000 8 H 5.009558 1.086871 0.000000 9 C 2.202482 2.542418 3.494309 0.000000 10 H 2.661626 3.031691 3.864852 1.112056 0.000000 11 H 2.436012 3.449521 4.340253 1.107293 1.771308 12 C 3.494308 1.501811 2.202487 1.540608 2.181173 13 H 3.864857 2.126736 2.661627 2.181178 3.056996 14 H 4.340252 2.153509 2.436025 2.175713 2.369095 11 12 13 14 11 H 0.000000 12 C 2.175712 0.000000 13 H 2.369098 1.112057 0.000000 14 H 2.643720 1.107294 1.771302 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 -1.271229 0.727888 -0.080449 2 1 0 -2.235591 1.208139 -0.226475 3 6 0 -1.271187 -0.727963 0.080453 4 1 0 -2.235519 -1.208271 0.226468 5 6 0 -0.120968 1.418990 -0.048830 6 1 0 -0.087655 2.499688 -0.159570 7 6 0 -0.120882 -1.418993 0.048825 8 1 0 -0.087518 -2.499694 0.159564 9 6 0 1.202072 0.747846 0.184787 10 1 0 1.461723 0.865830 1.259649 11 1 0 2.001575 1.266376 -0.379147 12 6 0 1.202119 -0.747778 -0.184785 13 1 0 1.461785 -0.865753 -1.259646 14 1 0 2.001654 -1.266259 0.379149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833643 5.0088474 2.6464306 ********************************************************************** 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 -0.95091 -0.94715 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166904 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130156 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856208 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865048 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257080 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865047 Mulliken charges: 1 1 C -0.166902 2 H 0.141444 3 C -0.166904 4 H 0.141444 5 C -0.130156 6 H 0.133948 7 C -0.130154 8 H 0.133948 9 C -0.257079 10 H 0.143792 11 H 0.134952 12 C -0.257080 13 H 0.143792 14 H 0.134953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 3 C -0.025459 5 C 0.003793 7 C 0.003794 9 C 0.021665 12 C 0.021665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7501 Y= 0.0000 Z= 0.0000 Tot= 0.7501 N-N= 1.329121161149D+02 E-N=-2.262887094921D+02 KE=-1.967730090118D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C6H8|ZH3615|15-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.1499815646,1.5416727152,0.0872582708|H,0.1809807986 ,2.6274468956,0.0415300033|C,-1.1659307619,0.9206921562,0.2550342279|H ,-1.9940752745,1.5792727571,0.5048363213|C,1.2553202022,0.7859496826,- 0.0067106633|H,2.2463461127,1.2159367548,-0.1261314103|C,-1.320425953, -0.4042656072,0.1055604947|H,-2.2838971624,-0.8945586722,0.2179237126| C,1.2032583861,-0.7118954423,0.0891823725|H,1.4703753475,-0.9986812631 ,1.1298892684|H,1.9776136779,-1.1662061371,-0.558949193|C,-0.174740672 3,-1.2995627932,-0.2703168683|H,-0.2272258873,-1.4824619114,-1.3659736 524|H,-0.2882003782,-2.2914571351,0.2086121156||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0310462|RMSD=8.634e-009|RMSF=1.457e-006|Dipole=0.121 9691,-0.2669118,-0.031232|PG=C01 [X(C6H8)]||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:06:15 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1499815646,1.5416727152,0.0872582708 H,0,0.1809807986,2.6274468956,0.0415300033 C,0,-1.1659307619,0.9206921562,0.2550342279 H,0,-1.9940752745,1.5792727571,0.5048363213 C,0,1.2553202022,0.7859496826,-0.0067106633 H,0,2.2463461127,1.2159367548,-0.1261314103 C,0,-1.320425953,-0.4042656072,0.1055604947 H,0,-2.2838971624,-0.8945586722,0.2179237126 C,0,1.2032583861,-0.7118954423,0.0891823725 H,0,1.4703753475,-0.9986812631,1.1298892684 H,0,1.9776136779,-1.1662061371,-0.558949193 C,0,-0.1747406723,-1.2995627932,-0.2703168683 H,0,-0.2272258873,-1.4824619114,-1.3659736524 H,0,-0.2882003782,-2.2914571351,0.2086121156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4647 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3423 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3423 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1073 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.9908 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.4024 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.6067 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.9909 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.6064 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 122.4025 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 122.3991 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 121.9048 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 115.6708 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 122.3982 calculate D2E/DX2 analytically ! ! A11 A(3,7,12) 121.9052 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.6712 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 107.977 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 110.3399 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 113.3627 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9017 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5636 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4156 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 113.3624 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 107.977 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 110.3403 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.564 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4157 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9012 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -10.9436 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.1962 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.1972 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -10.663 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.4927 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 178.5819 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.6559 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) -1.5667 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -179.6557 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,12) -1.5661 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 0.4918 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,12) 178.5814 calculate D2E/DX2 analytically ! ! D13 D(1,5,9,10) -98.1421 calculate D2E/DX2 analytically ! ! D14 D(1,5,9,11) 146.5495 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,12) 23.4348 calculate D2E/DX2 analytically ! ! D16 D(6,5,9,10) 80.0679 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,11) -35.2405 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,12) -158.3552 calculate D2E/DX2 analytically ! ! D19 D(3,7,12,9) 23.4341 calculate D2E/DX2 analytically ! ! D20 D(3,7,12,13) -98.1431 calculate D2E/DX2 analytically ! ! D21 D(3,7,12,14) 146.549 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) -158.3555 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) 80.0673 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -35.2406 calculate D2E/DX2 analytically ! ! D25 D(5,9,12,7) -32.6735 calculate D2E/DX2 analytically ! ! D26 D(5,9,12,13) 88.0106 calculate D2E/DX2 analytically ! ! D27 D(5,9,12,14) -156.296 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) 88.0106 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -151.3053 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.6119 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) -156.2956 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -35.6115 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 80.0819 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 0.149982 1.541673 0.087258 2 1 0 0.180981 2.627447 0.041530 3 6 0 -1.165931 0.920692 0.255034 4 1 0 -1.994075 1.579273 0.504836 5 6 0 1.255320 0.785950 -0.006711 6 1 0 2.246346 1.215937 -0.126131 7 6 0 -1.320426 -0.404266 0.105560 8 1 0 -2.283897 -0.894559 0.217924 9 6 0 1.203258 -0.711895 0.089182 10 1 0 1.470375 -0.998681 1.129889 11 1 0 1.977614 -1.166206 -0.558949 12 6 0 -0.174741 -1.299563 -0.270317 13 1 0 -0.227226 -1.482462 -1.365974 14 1 0 -0.288200 -2.291457 0.208612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464715 2.184666 0.000000 4 H 2.184666 2.458494 1.087177 0.000000 5 C 1.342282 2.132521 2.439082 3.383728 0.000000 6 H 2.132225 2.507231 3.446170 4.302477 1.086868 7 C 2.439080 3.383726 1.342283 2.132522 2.839663 8 H 3.446166 4.302472 2.132220 2.507221 3.924363 9 C 2.487562 3.492639 2.881997 3.955397 1.501814 10 H 3.046952 3.999484 3.376311 4.363365 2.126738 11 H 3.330230 4.240315 3.859998 4.944048 2.153506 12 C 2.882000 3.955400 2.487566 3.492640 2.542425 13 H 3.376323 4.363376 3.046963 3.999488 3.031704 14 H 3.860002 4.944053 3.330236 4.240319 3.449529 6 7 8 9 10 6 H 0.000000 7 C 3.924360 0.000000 8 H 5.009558 1.086871 0.000000 9 C 2.202482 2.542418 3.494309 0.000000 10 H 2.661626 3.031691 3.864852 1.112056 0.000000 11 H 2.436012 3.449521 4.340253 1.107293 1.771308 12 C 3.494308 1.501811 2.202487 1.540608 2.181173 13 H 3.864857 2.126736 2.661627 2.181178 3.056996 14 H 4.340252 2.153509 2.436025 2.175713 2.369095 11 12 13 14 11 H 0.000000 12 C 2.175712 0.000000 13 H 2.369098 1.112057 0.000000 14 H 2.643720 1.107294 1.771302 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 -1.271229 0.727888 -0.080449 2 1 0 -2.235591 1.208139 -0.226475 3 6 0 -1.271187 -0.727963 0.080453 4 1 0 -2.235519 -1.208271 0.226468 5 6 0 -0.120968 1.418990 -0.048830 6 1 0 -0.087655 2.499688 -0.159570 7 6 0 -0.120882 -1.418993 0.048825 8 1 0 -0.087518 -2.499694 0.159564 9 6 0 1.202072 0.747846 0.184787 10 1 0 1.461723 0.865830 1.259649 11 1 0 2.001575 1.266376 -0.379147 12 6 0 1.202119 -0.747778 -0.184785 13 1 0 1.461785 -0.865753 -1.259646 14 1 0 2.001654 -1.266259 0.379149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833643 5.0088474 2.6464306 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 132.9121161149 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\left1.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=893460. 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) = 0.310461595543E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.19D-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 -0.95091 -0.94715 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166904 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856208 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865048 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257080 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865047 Mulliken charges: 1 1 C -0.166902 2 H 0.141444 3 C -0.166904 4 H 0.141444 5 C -0.130155 6 H 0.133948 7 C -0.130154 8 H 0.133948 9 C -0.257079 10 H 0.143792 11 H 0.134952 12 C -0.257080 13 H 0.143792 14 H 0.134953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 3 C -0.025459 5 C 0.003793 7 C 0.003794 9 C 0.021665 12 C 0.021665 APT charges: 1 1 C -0.193155 2 H 0.161460 3 C -0.193159 4 H 0.161461 5 C -0.114440 6 H 0.156626 7 C -0.114435 8 H 0.156625 9 C -0.292187 10 H 0.141418 11 H 0.140278 12 C -0.292190 13 H 0.141419 14 H 0.140279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031694 3 C -0.031698 5 C 0.042187 7 C 0.042190 9 C -0.010491 12 C -0.010492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7501 Y= 0.0000 Z= 0.0000 Tot= 0.7501 N-N= 1.329121161149D+02 E-N=-2.262887094900D+02 KE=-1.967730090183D+01 Exact polarizability: 58.332 0.000 57.141 0.000 -0.107 20.317 Approx polarizability: 45.761 0.000 38.546 0.000 -0.676 13.667 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 --- -1.8650 -1.5406 -0.1401 0.0146 0.4883 0.9066 Low frequencies --- 120.3979 268.2695 437.8080 Diagonal vibrational polarizability: 2.9418289 2.0005361 7.3818241 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 -- 120.3979 268.2695 437.8080 Red. masses -- 1.7160 2.1102 1.9536 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4886 0.3594 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 -0.01 0.01 0.12 -0.01 0.02 0.17 2 1 -0.03 0.03 0.23 -0.03 0.00 0.18 -0.04 0.08 0.55 3 6 -0.02 -0.01 -0.08 0.01 0.01 0.12 -0.01 -0.02 -0.17 4 1 -0.03 -0.03 -0.23 0.03 0.00 0.18 -0.04 -0.08 -0.55 5 6 -0.02 0.00 0.06 0.01 0.00 -0.18 0.02 -0.01 -0.12 6 1 -0.05 0.02 0.17 0.04 -0.04 -0.49 0.03 -0.02 -0.21 7 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 0.02 0.01 0.12 8 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 0.03 0.02 0.21 9 6 0.03 0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 10 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 -0.21 -0.04 0.06 11 1 -0.12 -0.04 -0.42 0.10 0.00 0.26 0.12 -0.01 0.18 12 6 0.03 -0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 13 1 0.28 -0.25 0.22 0.29 -0.03 0.12 -0.21 0.04 -0.06 14 1 -0.12 0.04 0.42 -0.10 0.00 0.26 0.12 0.01 -0.18 4 5 6 A A A Frequencies -- 493.8977 550.5245 711.6320 Red. masses -- 3.7258 5.9357 1.3256 Frc consts -- 0.5355 1.0599 0.3955 IR Inten -- 7.3269 0.5005 88.4433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 -0.02 0.22 0.03 0.01 0.07 -0.05 -0.02 2 1 -0.20 0.06 0.10 0.09 -0.19 0.07 0.06 0.01 0.26 3 6 0.15 0.14 -0.02 0.22 -0.03 -0.01 -0.07 -0.05 -0.02 4 1 0.20 0.06 0.10 0.09 0.19 -0.07 -0.06 0.01 0.26 5 6 -0.11 0.05 0.03 0.00 0.37 -0.01 0.03 0.03 -0.01 6 1 0.05 0.06 0.26 -0.06 0.36 0.12 -0.08 0.07 0.36 7 6 0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 0.03 -0.01 8 1 -0.05 0.06 0.26 -0.06 -0.36 -0.12 0.08 0.07 0.36 9 6 -0.17 -0.17 -0.06 -0.19 0.05 -0.04 0.01 0.03 -0.06 10 1 -0.34 -0.31 0.02 -0.23 0.01 -0.02 -0.30 -0.19 0.07 11 1 -0.13 -0.05 0.12 -0.05 -0.15 -0.02 0.19 0.10 0.30 12 6 0.17 -0.17 -0.06 -0.19 -0.05 0.04 -0.01 0.03 -0.06 13 1 0.34 -0.31 0.02 -0.23 -0.01 0.02 0.30 -0.19 0.07 14 1 0.13 -0.05 0.12 -0.05 0.15 0.02 -0.19 0.10 0.30 7 8 9 A A A Frequencies -- 794.8842 824.6604 897.5538 Red. masses -- 1.4093 1.2475 3.1160 Frc consts -- 0.5246 0.4999 1.4790 IR Inten -- 37.9907 1.2242 2.3253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.05 0.01 0.01 0.06 0.15 -0.09 0.00 2 1 -0.10 0.10 0.54 0.02 -0.02 -0.16 0.11 -0.09 0.19 3 6 0.05 0.03 -0.05 0.01 -0.01 -0.06 -0.15 -0.09 0.00 4 1 0.10 0.10 0.54 0.02 0.02 0.16 -0.11 -0.09 0.19 5 6 0.00 -0.06 -0.06 0.00 0.02 0.05 -0.01 0.18 -0.05 6 1 0.01 -0.02 0.27 0.07 -0.05 -0.60 -0.04 0.17 0.05 7 6 0.00 -0.06 -0.06 0.00 -0.02 -0.05 0.01 0.18 -0.05 8 1 -0.01 -0.02 0.27 0.07 0.05 0.60 0.04 0.17 0.05 9 6 0.03 0.01 0.06 -0.02 0.00 0.06 -0.13 -0.09 0.06 10 1 0.11 0.26 -0.01 0.22 0.01 -0.02 0.09 0.23 -0.06 11 1 -0.02 -0.09 -0.11 -0.14 -0.01 -0.14 -0.26 -0.27 -0.34 12 6 -0.03 0.01 0.06 -0.02 0.00 -0.06 0.13 -0.09 0.06 13 1 -0.11 0.26 -0.01 0.22 -0.01 0.02 -0.09 0.23 -0.06 14 1 0.02 -0.09 -0.11 -0.14 0.01 0.14 0.26 -0.27 -0.34 10 11 12 A A A Frequencies -- 949.3514 952.7131 977.6683 Red. masses -- 1.3629 1.6763 2.3246 Frc consts -- 0.7237 0.8965 1.3091 IR Inten -- 0.9281 1.0249 6.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 2 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 3 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 -0.03 0.01 0.10 4 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 -0.13 0.05 -0.39 5 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 6 1 -0.03 0.04 0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 7 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 8 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.29 9 6 0.00 0.00 0.01 0.07 0.06 -0.06 0.13 0.13 0.01 10 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 11 1 0.03 -0.09 -0.04 0.19 0.09 0.19 0.12 0.24 0.17 12 6 0.00 0.00 0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 13 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 14 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 13 14 15 A A A Frequencies -- 1034.1549 1045.0836 1076.0709 Red. masses -- 2.1964 1.7767 2.4799 Frc consts -- 1.3840 1.1433 1.6919 IR Inten -- 1.4558 13.8424 1.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.05 -0.02 -0.01 -0.12 0.18 -0.04 2 1 0.05 0.11 0.08 -0.22 -0.35 0.02 -0.08 0.23 -0.01 3 6 0.01 0.00 0.05 0.05 -0.02 -0.01 -0.12 -0.18 0.04 4 1 0.05 -0.11 -0.08 0.22 -0.35 0.02 -0.08 -0.23 0.01 5 6 0.02 -0.03 0.13 -0.06 0.11 -0.01 0.00 0.11 -0.02 6 1 0.21 -0.08 -0.34 -0.10 0.08 -0.03 0.56 0.10 0.08 7 6 0.02 0.03 -0.13 0.06 0.11 -0.01 0.00 -0.11 0.02 8 1 0.21 0.08 0.34 0.10 0.08 -0.03 0.56 -0.10 -0.08 9 6 -0.04 -0.06 -0.16 0.13 -0.03 0.01 0.06 -0.04 0.01 10 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 0.15 -0.05 -0.02 11 1 0.22 -0.14 0.16 0.34 -0.37 0.05 0.09 -0.08 0.01 12 6 -0.04 0.06 0.16 -0.13 -0.03 0.01 0.06 0.04 -0.01 13 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 0.15 0.05 0.02 14 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 0.09 0.08 -0.01 16 17 18 A A A Frequencies -- 1132.1232 1146.9820 1174.0294 Red. masses -- 1.1553 1.1385 1.2086 Frc consts -- 0.8725 0.8824 0.9815 IR Inten -- 5.2802 2.0217 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.01 2 1 0.05 0.08 -0.02 0.05 0.13 -0.01 0.28 0.57 -0.03 3 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.01 4 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 0.28 -0.57 0.03 5 6 0.00 -0.02 0.06 0.01 0.00 0.02 0.04 -0.01 0.00 6 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 -0.09 0.01 0.00 7 6 0.00 -0.02 0.06 0.01 0.00 -0.02 0.04 0.01 0.00 8 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 -0.09 -0.01 0.00 9 6 -0.02 0.00 -0.05 0.00 0.04 0.06 -0.04 0.07 0.00 10 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 -0.05 -0.03 0.01 11 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 -0.14 0.22 -0.01 12 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 -0.04 -0.07 0.00 13 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 -0.05 0.03 -0.01 14 1 -0.21 -0.29 0.02 0.24 0.44 0.04 -0.14 -0.22 0.01 19 20 21 A A A Frequencies -- 1202.5725 1210.6281 1262.4306 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1100 3.4089 16.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 3 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 4 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 5 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 6 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 7 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 8 1 0.57 0.01 -0.05 0.32 0.02 -0.02 0.04 0.01 0.00 9 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 10 1 0.03 -0.10 0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 11 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 0.20 0.10 0.43 12 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 13 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 -0.43 0.21 -0.16 14 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 -0.20 0.10 0.43 22 23 24 A A A Frequencies -- 1266.2947 1301.6299 1311.5325 Red. masses -- 1.1003 2.5173 1.2959 Frc consts -- 1.0395 2.5128 1.3133 IR Inten -- 35.8575 11.1536 0.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 0.01 2 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 0.20 0.41 -0.03 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 0.01 4 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 -0.20 0.41 -0.03 5 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 -0.01 6 1 0.00 0.00 0.00 0.41 -0.06 0.06 0.40 0.00 0.05 7 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 -0.01 8 1 0.00 0.00 0.00 0.41 0.06 -0.06 -0.40 0.00 0.05 9 6 0.05 0.03 0.02 -0.10 0.23 0.00 -0.01 0.04 0.01 10 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 0.11 -0.18 -0.01 11 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 0.14 -0.21 -0.01 12 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 0.01 0.04 0.01 13 1 -0.36 0.30 -0.14 0.21 0.27 0.03 -0.11 -0.18 -0.01 14 1 -0.16 0.19 0.44 0.19 0.17 -0.08 -0.14 -0.21 -0.01 25 26 27 A A A Frequencies -- 1353.4125 1376.3339 1755.2248 Red. masses -- 1.9349 2.4283 9.2173 Frc consts -- 2.0882 2.7102 16.7308 IR Inten -- 16.8066 1.5733 4.8006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.20 -0.02 0.31 0.30 0.00 2 1 0.13 0.26 -0.02 -0.23 -0.29 0.02 0.22 0.04 0.02 3 6 0.02 -0.04 0.00 -0.02 -0.20 0.02 0.31 -0.30 0.00 4 1 -0.13 0.26 -0.02 -0.23 0.29 -0.02 0.22 -0.04 -0.02 5 6 -0.08 0.06 -0.01 0.14 -0.04 0.02 -0.39 -0.18 -0.02 6 1 0.04 0.03 -0.01 -0.52 0.01 -0.06 0.00 -0.18 0.03 7 6 0.08 0.06 -0.01 0.14 0.04 -0.02 -0.39 0.18 0.02 8 1 -0.04 0.03 -0.01 -0.52 -0.01 0.06 0.00 0.18 -0.03 9 6 0.14 -0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 10 1 -0.14 0.31 0.01 -0.06 0.07 0.01 0.06 -0.05 -0.04 11 1 -0.20 0.45 0.09 -0.08 0.10 0.00 0.10 -0.14 0.06 12 6 -0.14 -0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 13 1 0.14 0.31 0.01 -0.06 -0.07 -0.01 0.06 0.05 0.04 14 1 0.20 0.45 0.09 -0.08 -0.10 0.00 0.10 0.14 -0.06 28 29 30 A A A Frequencies -- 1776.7510 2657.4704 2675.9265 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8089 4.4836 4.5905 IR Inten -- 3.3357 1.7873 78.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 7 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 10 1 0.05 -0.05 -0.03 0.15 0.06 0.53 -0.15 -0.07 -0.49 11 1 0.08 -0.09 0.07 -0.32 -0.21 0.20 0.36 0.23 -0.22 12 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 13 1 -0.05 -0.05 -0.03 0.15 -0.06 -0.53 0.15 -0.07 -0.49 14 1 -0.08 -0.09 0.07 -0.32 0.21 -0.20 -0.36 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0957 2738.0931 2748.4160 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7585 IR Inten -- 16.6118 55.0345 80.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 2 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 4 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 0.06 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 6 1 0.00 -0.06 0.01 0.00 0.08 -0.01 0.02 0.57 -0.06 7 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 8 1 0.00 -0.06 0.01 0.00 -0.08 0.01 -0.02 0.57 -0.06 9 6 -0.03 -0.03 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 10 1 0.11 0.04 0.46 -0.10 -0.04 -0.42 0.00 0.00 0.02 11 1 0.37 0.24 -0.27 -0.39 -0.25 0.28 0.04 0.02 -0.03 12 6 0.03 -0.03 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.11 0.04 0.46 -0.10 0.04 0.42 0.00 0.00 0.02 14 1 -0.37 0.24 -0.27 -0.39 0.25 -0.28 -0.04 0.02 -0.03 34 35 36 A A A Frequencies -- 2751.9794 2759.9941 2769.1999 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 69.9768 92.9709 68.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 2 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 3 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 4 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 5 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 6 1 0.02 0.61 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 7 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 8 1 0.02 -0.60 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 11 1 0.04 0.02 -0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 14 1 0.04 -0.02 0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 355.02890 360.31068 681.95297 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 -0.00137 Z 0.00000 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12701 Rotational constants (GHZ): 5.08336 5.00885 2.64643 Zero-point vibrational energy 300518.6 (Joules/Mol) 71.82567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.23 385.98 629.91 710.61 792.08 (Kelvin) 1023.88 1143.66 1186.50 1291.38 1365.90 1370.74 1406.64 1487.92 1503.64 1548.22 1628.87 1650.25 1689.16 1730.23 1741.82 1816.35 1821.91 1872.75 1887.00 1947.26 1980.23 2525.37 2556.35 3823.50 3850.06 3938.07 3939.50 3954.35 3959.48 3971.01 3984.26 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085830 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.542 Vibration 1 0.609 1.932 3.094 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331907D-39 -39.478984 -90.903719 Total V=0 0.147754D+14 13.169538 30.323983 Vib (Bot) 0.111487D-51 -51.952777 -119.625691 Vib (Bot) 1 0.169720D+01 0.229732 0.528977 Vib (Bot) 2 0.721035D+00 -0.142044 -0.327068 Vib (Bot) 3 0.395544D+00 -0.402805 -0.927493 Vib (Bot) 4 0.334566D+00 -0.475519 -1.094923 Vib (Bot) 5 0.284916D+00 -0.545282 -1.255559 Vib (V=0) 0.496300D+01 0.695745 1.602011 Vib (V=0) 1 0.226931D+01 0.355895 0.819477 Vib (V=0) 2 0.137743D+01 0.139071 0.320223 Vib (V=0) 3 0.113754D+01 0.055966 0.128867 Vib (V=0) 4 0.110161D+01 0.042028 0.096772 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105729D+06 5.024194 11.568634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001311 -0.000000617 0.000000050 2 1 0.000000065 0.000000269 0.000000052 3 6 0.000003321 -0.000001379 -0.000001777 4 1 -0.000000821 0.000000481 0.000000691 5 6 0.000001132 0.000000709 0.000003158 6 1 -0.000001230 0.000000189 -0.000000344 7 6 -0.000005501 0.000001702 -0.000001085 8 1 0.000002142 0.000000623 -0.000000025 9 6 0.000000207 -0.000000542 -0.000002820 10 1 0.000000090 -0.000000172 -0.000000761 11 1 0.000000244 -0.000000301 -0.000000479 12 6 0.000001144 -0.000001278 0.000001614 13 1 0.000000585 0.000000174 0.000000909 14 1 -0.000000069 0.000000143 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005501 RMS 0.000001457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002183 RMS 0.000000660 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 0.00605 0.00997 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03941 0.07337 0.07926 0.07928 0.09532 Eigenvalues --- 0.10345 0.10564 0.10712 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24753 0.25234 0.25330 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34109 0.37318 0.39318 0.42063 0.67510 Eigenvalues --- 0.72975 Angle between quadratic step and forces= 70.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020974 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R2 2.76791 0.00000 0.00000 -0.00001 -0.00001 2.76790 R3 2.53655 0.00000 0.00000 0.00000 0.00000 2.53654 R4 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R5 2.53655 0.00000 0.00000 -0.00001 -0.00001 2.53654 R6 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R7 2.83802 0.00000 0.00000 -0.00001 -0.00001 2.83801 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R9 2.83801 0.00000 0.00000 0.00000 0.00000 2.83801 R10 2.10148 0.00000 0.00000 0.00000 0.00000 2.10148 R11 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 R12 2.91133 0.00000 0.00000 0.00000 0.00000 2.91133 R13 2.10148 0.00000 0.00000 0.00000 0.00000 2.10148 R14 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A1 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A2 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A3 2.10498 0.00000 0.00000 0.00001 0.00001 2.10500 A4 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 A5 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A6 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A7 2.13627 0.00000 0.00000 -0.00002 -0.00002 2.13625 A8 2.12764 0.00000 0.00000 0.00004 0.00004 2.12768 A9 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 A10 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 A11 2.12765 0.00000 0.00000 0.00003 0.00003 2.12768 A12 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 A13 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A14 1.92579 0.00000 0.00000 -0.00003 -0.00003 1.92577 A15 1.97855 0.00000 0.00000 0.00006 0.00006 1.97862 A16 1.84833 0.00000 0.00000 -0.00001 -0.00001 1.84832 A17 1.91225 0.00000 0.00000 -0.00001 -0.00001 1.91224 A18 1.90966 0.00000 0.00000 -0.00002 -0.00002 1.90965 A19 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A20 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92580 0.00000 0.00000 -0.00003 -0.00003 1.92577 A22 1.91225 0.00000 0.00000 -0.00001 -0.00001 1.91224 A23 1.90966 0.00000 0.00000 -0.00002 -0.00002 1.90965 A24 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 D1 -0.19100 0.00000 0.00000 0.00014 0.00014 -0.19086 D2 2.95303 0.00000 0.00000 0.00015 0.00015 2.95318 D3 2.95305 0.00000 0.00000 0.00013 0.00013 2.95318 D4 -0.18611 0.00000 0.00000 0.00014 0.00014 -0.18596 D5 0.00860 0.00000 0.00000 -0.00002 -0.00002 0.00858 D6 3.11684 0.00000 0.00000 0.00002 0.00002 3.11686 D7 -3.13559 0.00000 0.00000 -0.00001 -0.00001 -3.13560 D8 -0.02734 0.00000 0.00000 0.00002 0.00002 -0.02732 D9 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13560 D10 -0.02733 0.00000 0.00000 0.00001 0.00001 -0.02732 D11 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D12 3.11683 0.00000 0.00000 0.00002 0.00002 3.11686 D13 -1.71290 0.00000 0.00000 -0.00034 -0.00034 -1.71324 D14 2.55777 0.00000 0.00000 -0.00031 -0.00031 2.55746 D15 0.40901 0.00000 0.00000 -0.00031 -0.00031 0.40870 D16 1.39745 0.00000 0.00000 -0.00031 -0.00031 1.39714 D17 -0.61506 0.00000 0.00000 -0.00028 -0.00028 -0.61534 D18 -2.76382 0.00000 0.00000 -0.00028 -0.00028 -2.76410 D19 0.40900 0.00000 0.00000 -0.00030 -0.00030 0.40870 D20 -1.71292 0.00000 0.00000 -0.00032 -0.00032 -1.71324 D21 2.55776 0.00000 0.00000 -0.00030 -0.00030 2.55746 D22 -2.76382 0.00000 0.00000 -0.00028 -0.00028 -2.76410 D23 1.39744 0.00000 0.00000 -0.00030 -0.00030 1.39714 D24 -0.61506 0.00000 0.00000 -0.00028 -0.00028 -0.61534 D25 -0.57026 0.00000 0.00000 0.00043 0.00043 -0.56983 D26 1.53608 0.00000 0.00000 0.00046 0.00046 1.53653 D27 -2.72788 0.00000 0.00000 0.00044 0.00044 -2.72744 D28 1.53607 0.00000 0.00000 0.00046 0.00046 1.53653 D29 -2.64078 0.00000 0.00000 0.00049 0.00049 -2.64029 D30 -0.62155 0.00000 0.00000 0.00047 0.00047 -0.62108 D31 -2.72787 0.00000 0.00000 0.00043 0.00043 -2.72744 D32 -0.62154 0.00000 0.00000 0.00046 0.00046 -0.62108 D33 1.39769 0.00000 0.00000 0.00044 0.00044 1.39813 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.620211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3423 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3423 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5018 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.9908 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.4024 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6067 -DE/DX = 0.0 ! ! A4 A(1,3,4) 116.9909 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.6064 -DE/DX = 0.0 ! ! A6 A(4,3,7) 122.4025 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.3991 -DE/DX = 0.0 ! ! A8 A(1,5,9) 121.9048 -DE/DX = 0.0 ! ! A9 A(6,5,9) 115.6708 -DE/DX = 0.0 ! ! A10 A(3,7,8) 122.3982 -DE/DX = 0.0 ! ! A11 A(3,7,12) 121.9052 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6712 -DE/DX = 0.0 ! ! A13 A(5,9,10) 107.977 -DE/DX = 0.0 ! ! A14 A(5,9,11) 110.3399 -DE/DX = 0.0 ! ! A15 A(5,9,12) 113.3627 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9017 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5636 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4156 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3624 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.977 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3403 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.564 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4157 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9012 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -10.9436 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.1962 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.1972 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -10.663 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.4927 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.5819 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.6559 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -1.5667 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -179.6557 -DE/DX = 0.0 ! ! D10 D(1,3,7,12) -1.5661 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.4918 -DE/DX = 0.0 ! ! D12 D(4,3,7,12) 178.5814 -DE/DX = 0.0 ! ! D13 D(1,5,9,10) -98.1421 -DE/DX = 0.0 ! ! D14 D(1,5,9,11) 146.5495 -DE/DX = 0.0 ! ! D15 D(1,5,9,12) 23.4348 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 80.0679 -DE/DX = 0.0 ! ! D17 D(6,5,9,11) -35.2405 -DE/DX = 0.0 ! ! D18 D(6,5,9,12) -158.3552 -DE/DX = 0.0 ! ! D19 D(3,7,12,9) 23.4341 -DE/DX = 0.0 ! ! D20 D(3,7,12,13) -98.1431 -DE/DX = 0.0 ! ! D21 D(3,7,12,14) 146.549 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -158.3555 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 80.0673 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -35.2406 -DE/DX = 0.0 ! ! D25 D(5,9,12,7) -32.6735 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) 88.0106 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) -156.296 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 88.0106 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -151.3053 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6119 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -156.2956 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6115 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 80.0819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H8|ZH3615|15-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.1499815646,1.5416727152,0.0872582708|H,0.18098 07986,2.6274468956,0.0415300033|C,-1.1659307619,0.9206921562,0.2550342 279|H,-1.9940752745,1.5792727571,0.5048363213|C,1.2553202022,0.7859496 826,-0.0067106633|H,2.2463461127,1.2159367548,-0.1261314103|C,-1.32042 5953,-0.4042656072,0.1055604947|H,-2.2838971624,-0.8945586722,0.217923 7126|C,1.2032583861,-0.7118954423,0.0891823725|H,1.4703753475,-0.99868 12631,1.1298892684|H,1.9776136779,-1.1662061371,-0.558949193|C,-0.1747 406723,-1.2995627932,-0.2703168683|H,-0.2272258873,-1.4824619114,-1.36 59736524|H,-0.2882003782,-2.2914571351,0.2086121156||Version=EM64W-G09 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:06:19 2017.