Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8204. 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 23-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\cyclo.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=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 -0.79895 0.31747 0.2123 C 0.67977 0.29629 -0.2234 C 1.37347 1.45728 -0.3154 C 0.7055 2.77017 0.12778 C -0.78774 2.77252 -0.2532 C -1.47515 1.49174 0.25013 H -1.29418 -0.59452 0.4729 H 1.1612 -0.63412 -0.44128 H 2.38265 1.4572 -0.67101 H 0.80733 2.85218 1.18976 H -1.24924 3.63543 0.17961 H -2.48409 1.52326 0.60501 H -0.8887 2.80673 -1.31788 H 1.17972 3.60507 -0.34441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5411 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0688 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0688 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0436 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.3409 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.0614 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.2656 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.722 estimate D2E/DX2 ! ! A14 A(5,4,14) 108.6117 estimate D2E/DX2 ! ! A15 A(10,4,14) 109.6334 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.5385 estimate D2E/DX2 ! ! A17 A(4,5,11) 108.6117 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.722 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.2656 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.0614 estimate D2E/DX2 ! ! A21 A(11,5,13) 109.6334 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.3409 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.3553 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.8327 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.9138 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.9138 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 11.3396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -176.4621 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -174.2995 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 4.2843 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -176.4621 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -174.2995 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 4.2843 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 82.7473 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -157.4415 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 144.0834 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -95.8362 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 23.975 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 51.5413 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 172.6366 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -67.5379 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -67.5379 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 53.5574 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 173.3829 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 172.6366 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -66.2681 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 53.5574 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 144.0834 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 23.975 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 82.7473 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -95.8362 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 -0.798950 0.317473 0.212298 2 6 0 0.679770 0.296287 -0.223403 3 6 0 1.373468 1.457276 -0.315400 4 6 0 0.705500 2.770169 0.127776 5 6 0 -0.787744 2.772523 -0.253199 6 6 0 -1.475148 1.491739 0.250132 7 1 0 -1.294183 -0.594519 0.472903 8 1 0 1.161196 -0.634122 -0.441276 9 1 0 2.382648 1.457199 -0.671007 10 1 0 0.807328 2.852185 1.189758 11 1 0 -1.249239 3.635425 0.179607 12 1 0 -2.484092 1.523264 0.605010 13 1 0 -0.888701 2.806734 -1.317876 14 1 0 1.179718 3.605070 -0.344408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.509386 1.355572 0.000000 4 C 2.878581 2.498816 1.538270 0.000000 5 C 2.498816 2.878581 2.530727 1.541079 0.000000 6 C 1.355572 2.509386 2.904416 2.530727 1.538270 7 H 1.070000 2.274833 3.456536 3.929245 3.481476 8 H 2.274833 1.070000 2.105908 3.481476 3.929245 9 H 3.493103 2.108994 1.070000 2.274812 3.457748 10 H 3.155997 2.923338 2.128798 1.070000 2.152377 11 H 3.348527 3.877285 3.444991 2.138308 1.070000 12 H 2.108994 3.493103 3.966394 3.457748 2.274812 13 H 2.923338 3.155997 2.818405 2.152377 1.070000 14 H 3.877285 3.348527 2.156710 1.070000 2.138308 6 7 8 9 10 6 C 0.000000 7 H 2.105908 0.000000 8 H 3.456536 2.620339 0.000000 9 H 3.966394 4.363159 2.432764 0.000000 10 H 2.818405 4.099999 3.865207 2.808925 0.000000 11 H 2.156710 4.240338 4.942138 4.319585 2.421434 12 H 1.070000 2.432764 4.363159 5.031674 3.597417 13 H 2.128798 3.865207 4.099999 3.597417 3.027674 14 H 3.444991 4.942138 4.240338 2.483355 1.749050 11 12 13 14 11 H 0.000000 12 H 2.483355 0.000000 13 H 1.749050 2.808925 0.000000 14 H 2.485025 4.319585 2.421434 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 0.763700 1.268133 0.104822 2 6 0 -0.763699 1.268134 -0.104822 3 6 0 -1.450683 0.100160 -0.066536 4 6 0 -0.709697 -1.197064 0.300104 5 6 0 0.709696 -1.197064 -0.300104 6 6 0 1.450683 0.100159 0.066536 7 1 0 1.282392 2.189607 0.268359 8 1 0 -1.282391 2.189608 -0.268359 9 1 0 -2.501641 0.084432 -0.266883 10 1 0 -0.650628 -1.255194 1.366889 11 1 0 1.240099 -2.046218 0.077403 12 1 0 2.501641 0.084430 0.266883 13 1 0 0.650627 -1.255195 -1.366889 14 1 0 -1.240100 -2.046217 -0.077403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 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 131.3698809710 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=893396. 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(RAM1) = 0.510118559415E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872161 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.908560 0.000000 14 H 0.000000 0.916084 Mulliken charges: 1 1 C -0.140273 2 C -0.140273 3 C -0.166491 4 C -0.124327 5 C -0.124327 6 C -0.166491 7 H 0.127896 8 H 0.127896 9 H 0.127839 10 H 0.091440 11 H 0.083916 12 H 0.127839 13 H 0.091440 14 H 0.083916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012377 3 C -0.038652 4 C 0.051029 5 C 0.051029 6 C -0.038652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3040 Z= 0.0000 Tot= 0.3040 N-N= 1.313698809710D+02 E-N=-2.207552433608D+02 KE=-2.017325237225D+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 0.056176180 0.034727622 -0.021197781 2 6 -0.055642346 0.036510527 0.019545531 3 6 -0.050991688 0.004858785 0.019065113 4 6 -0.013159989 -0.056444828 -0.036878983 5 6 0.012325863 -0.054865256 0.039460633 6 6 0.051052127 0.003205400 -0.019252152 7 1 -0.000815430 -0.018935691 0.004579947 8 1 0.000530121 -0.019137744 -0.003696898 9 1 0.017706748 0.006344325 -0.003237394 10 1 0.004074299 0.002499196 0.035653954 11 1 -0.016411665 0.027262371 0.014351892 12 1 -0.017608611 0.006752095 0.002933646 13 1 -0.004048793 0.000904369 -0.035732892 14 1 0.016813184 0.026318829 -0.015594617 ------------------------------------------------------------------- Cartesian Forces: Max 0.056444828 RMS 0.027407583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541753 RMS 0.014721107 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474456D-02 EMin= 4.85562854D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082087 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R4 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R5 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R6 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R7 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R8 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R9 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R10 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R11 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R12 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 A1 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A2 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A3 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A4 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A5 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A6 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A7 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A8 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A9 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A10 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A11 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A12 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A13 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A14 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A15 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A16 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A17 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A19 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A22 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A23 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A24 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 D1 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D2 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D3 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D4 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D5 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D6 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D7 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D8 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D9 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D10 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D11 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D12 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D13 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D14 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D15 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D16 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D17 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D18 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D19 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D20 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D21 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D22 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D23 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D24 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D25 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D26 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D27 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D28 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D29 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D30 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D31 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D32 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D33 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.142332 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751097 0.340464 0.202189 2 6 0 0.632270 0.320435 -0.214387 3 6 0 1.322372 1.465275 -0.301330 4 6 0 0.696771 2.747409 0.123600 5 6 0 -0.779356 2.749853 -0.247969 6 6 0 -1.423943 1.498311 0.235725 7 1 0 -1.219028 -0.606140 0.469106 8 1 0 1.085878 -0.644427 -0.436971 9 1 0 2.352690 1.484655 -0.654418 10 1 0 0.807687 2.829766 1.224038 11 1 0 -1.270169 3.635291 0.202042 12 1 0 -2.453733 1.549469 0.587177 13 1 0 -0.889408 2.782758 -1.351080 14 1 0 1.200635 3.603582 -0.366806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444867 0.000000 3 C 2.412054 1.339573 0.000000 4 C 2.809962 2.451244 1.488560 0.000000 5 C 2.451244 2.809962 2.463788 1.522176 0.000000 6 C 1.339573 2.412054 2.798530 2.463788 1.488560 7 H 1.089157 2.180140 3.367944 3.877622 3.459797 8 H 2.180140 1.089157 2.127244 3.459797 3.877622 9 H 3.417081 2.123412 1.089313 2.223045 3.402299 10 H 3.109760 2.897685 2.110328 1.109076 2.166078 11 H 3.335464 3.844600 3.418131 2.159477 1.107884 12 H 2.123412 3.417081 3.880142 3.402299 2.223045 13 H 2.897685 3.109760 2.780235 2.166078 1.109076 14 H 3.844600 3.335464 2.142770 1.107884 2.159477 6 7 8 9 10 6 C 0.000000 7 H 2.127244 0.000000 8 H 3.367944 2.476900 0.000000 9 H 3.880142 4.288461 2.486983 0.000000 10 H 2.780235 4.059919 3.860875 2.779381 0.000000 11 H 2.142770 4.250137 4.926994 4.299287 2.451699 12 H 1.089313 2.486983 4.288461 4.964621 3.561125 13 H 2.110328 3.860875 4.059919 3.561125 3.084408 14 H 3.418131 4.926994 4.250137 2.428951 1.812176 11 12 13 14 11 H 0.000000 12 H 2.428951 0.000000 13 H 1.812176 2.779381 0.000000 14 H 2.535639 4.299287 2.451699 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 1.246408 -0.714630 0.105896 2 6 0 1.246408 0.714630 -0.105896 3 6 0 0.094723 1.397672 -0.066751 4 6 0 -1.172492 0.703329 0.290833 5 6 0 -1.172492 -0.703329 -0.290833 6 6 0 0.094723 -1.397672 0.066751 7 1 0 2.202424 -1.206070 0.281344 8 1 0 2.202424 1.206070 -0.281344 9 1 0 0.059443 2.468006 -0.266104 10 1 0 -1.230140 0.652745 1.397253 11 1 0 -2.043556 -1.263674 0.102447 12 1 0 0.059443 -2.468006 0.266104 13 1 0 -1.230140 -0.652745 -1.397253 14 1 0 -2.043556 1.263674 -0.102447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120185 5.1381494 2.7768500 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 132.6018561655 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: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707105 0.001644 0.001644 0.707105 Ang= 90.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.315725867236E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.001409544 -0.002937140 0.000253553 2 6 0.001365302 -0.002966520 -0.000116626 3 6 0.001553285 0.002984488 0.001717431 4 6 -0.002331671 -0.006062583 -0.013360890 5 6 0.002245243 -0.005470915 0.013628390 6 6 -0.001509002 0.002924593 -0.001854483 7 1 -0.002263517 -0.006782250 0.003237043 8 1 0.002160552 -0.006958167 -0.002918357 9 1 0.006740458 0.002058023 -0.000023748 10 1 0.001666753 0.003642030 0.009079558 11 1 -0.003881110 0.007150772 0.001420916 12 1 -0.006708868 0.002157642 -0.000074027 13 1 -0.001615168 0.003241751 -0.009239216 14 1 0.003987288 0.007018273 -0.001749543 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628390 RMS 0.004993421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530172 RMS 0.003798464 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709247D-03 EMin= 4.83274862D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604802 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R4 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R5 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R6 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R7 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R8 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R9 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R10 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R11 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R12 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 A1 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A2 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A3 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A4 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A5 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A6 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A7 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A8 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A9 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A10 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A11 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A12 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A13 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A14 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A15 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A16 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A17 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A19 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A22 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A23 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A24 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 D1 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D2 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D3 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D4 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D5 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D6 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D7 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D8 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D9 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D10 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D11 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D12 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D13 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D14 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D15 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D16 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D17 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D18 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D19 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D20 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D21 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D22 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D23 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D24 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D25 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D26 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D27 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D28 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D29 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D30 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D31 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D32 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D33 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.138433 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759702 0.319593 0.189184 2 6 0 0.640567 0.300064 -0.200426 3 6 0 1.337387 1.452267 -0.285032 4 6 0 0.707718 2.751373 0.090328 5 6 0 -0.790230 2.755518 -0.214921 6 6 0 -1.439157 1.484788 0.220042 7 1 0 -1.226039 -0.641540 0.459590 8 1 0 1.092361 -0.679449 -0.425821 9 1 0 2.390677 1.479224 -0.602408 10 1 0 0.857459 2.893918 1.197680 11 1 0 -1.274530 3.642555 0.275041 12 1 0 -2.491815 1.542203 0.535461 13 1 0 -0.938204 2.848801 -1.327743 14 1 0 1.205080 3.607387 -0.440061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453592 0.000000 3 C 2.430147 1.349181 0.000000 4 C 2.841944 2.469406 1.491662 0.000000 5 C 2.469406 2.841944 2.496024 1.528739 0.000000 6 C 1.349181 2.430147 2.822296 2.496024 1.491662 7 H 1.101983 2.192363 3.392586 3.922707 3.490688 8 H 2.192363 1.101983 2.150366 3.490688 3.922707 9 H 3.449095 2.148231 1.100398 2.220495 3.449238 10 H 3.203033 2.954627 2.122999 1.126486 2.174736 11 H 3.363702 3.881483 3.454440 2.181200 1.123140 12 H 2.148231 3.449095 3.917153 3.449238 2.220495 13 H 2.954627 3.203033 2.866333 2.174736 1.126486 14 H 3.881483 3.363702 2.164737 1.123140 2.181200 6 7 8 9 10 6 C 0.000000 7 H 2.150366 0.000000 8 H 3.392586 2.482009 0.000000 9 H 3.917153 4.325057 2.525209 0.000000 10 H 2.866333 4.169557 3.931906 2.755438 0.000000 11 H 2.164737 4.288342 4.977258 4.345534 2.440716 12 H 1.100398 2.525209 4.325057 5.013725 3.671961 13 H 2.122999 3.931906 4.169557 3.671961 3.099065 14 H 3.454440 4.977258 4.288342 2.441532 1.819911 11 12 13 14 11 H 0.000000 12 H 2.441532 0.000000 13 H 1.819911 2.755438 0.000000 14 H 2.580906 4.345534 2.440716 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 1.260426 -0.720248 0.097340 2 6 0 1.260426 0.720248 -0.097340 3 6 0 0.101383 1.409850 -0.060498 4 6 0 -1.183917 0.721078 0.253589 5 6 0 -1.183917 -0.721078 -0.253589 6 6 0 0.101383 -1.409850 0.060498 7 1 0 2.231037 -1.208950 0.280236 8 1 0 2.231037 1.208950 -0.280236 9 1 0 0.059184 2.496280 -0.230098 10 1 0 -1.301866 0.716603 1.373874 11 1 0 -2.055701 -1.277146 0.184844 12 1 0 0.059184 -2.496280 0.230098 13 1 0 -1.301866 -0.716603 -1.373874 14 1 0 -2.055701 1.277146 -0.184844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 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 131.8681052668 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: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003292 0.000000 0.000000 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.292678679468E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002044403 0.004611815 0.001102173 2 6 0.002112868 0.004524621 -0.001314078 3 6 -0.004377468 -0.002731035 0.000788002 4 6 -0.003881001 -0.003096715 -0.002866546 5 6 0.003835177 -0.003018279 0.003008373 6 6 0.004335797 -0.002829890 -0.000659025 7 1 0.000692066 0.001998448 -0.000308996 8 1 -0.000661947 0.002020766 0.000215777 9 1 -0.001264797 -0.000002775 0.001756150 10 1 0.000583809 0.001528371 -0.001374464 11 1 0.001266877 -0.002278216 -0.000723344 12 1 0.001264004 -0.000103130 -0.001753694 13 1 -0.000560373 0.001599019 0.001301930 14 1 -0.001300608 -0.002223001 0.000827743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611815 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524733 RMS 0.001854699 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086139D-03 EMin= 3.87942403D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891833 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R4 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R5 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R6 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R7 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R8 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R9 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R10 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R11 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R12 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 A1 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A2 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A3 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A4 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A5 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A6 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A7 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A8 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A9 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A10 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A11 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A12 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A13 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A14 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A15 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A16 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A17 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A19 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A22 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A23 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A24 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 D1 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D2 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D3 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D4 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D5 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D6 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D7 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D8 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D9 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D10 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D11 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D12 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D13 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D14 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D15 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D16 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D17 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D18 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D19 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D20 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D21 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D22 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D23 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D24 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D25 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D26 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D27 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D28 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D29 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D30 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D31 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D32 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D33 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.163610 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761369 0.315389 0.176599 2 6 0 0.642175 0.296423 -0.187659 3 6 0 1.336569 1.443499 -0.269958 4 6 0 0.708142 2.747194 0.060773 5 6 0 -0.790706 2.752721 -0.185204 6 6 0 -1.438475 1.475319 0.205391 7 1 0 -1.235224 -0.647860 0.423853 8 1 0 1.101462 -0.684242 -0.389827 9 1 0 2.402852 1.465736 -0.540202 10 1 0 0.903329 2.957258 1.152224 11 1 0 -1.254039 3.616609 0.361620 12 1 0 -2.504212 1.526030 0.473943 13 1 0 -0.983105 2.914860 -1.285288 14 1 0 1.184173 3.577766 -0.525351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450165 0.000000 3 C 2.423507 1.343406 0.000000 4 C 2.843686 2.464213 1.484562 0.000000 5 C 2.464213 2.843686 2.499309 1.518908 0.000000 6 C 1.343406 2.423507 2.815642 2.499309 1.484562 7 H 1.101599 2.188662 3.386631 3.928725 3.483173 8 H 2.188662 1.101599 2.144044 3.483173 3.928725 9 H 3.442296 2.142794 1.100221 2.208019 3.461383 10 H 3.271473 2.990573 2.121735 1.128490 2.168019 11 H 3.342904 3.862767 3.439847 2.167152 1.122496 12 H 2.142794 3.442296 3.913029 3.461383 2.208019 13 H 2.990573 3.271473 2.928597 2.168019 1.128490 14 H 3.862767 3.342904 2.154889 1.122496 2.167152 6 7 8 9 10 6 C 0.000000 7 H 2.144044 0.000000 8 H 3.386631 2.474570 0.000000 9 H 3.913029 4.316513 2.517665 0.000000 10 H 2.928597 4.254504 3.959507 2.708784 0.000000 11 H 2.154889 4.264964 4.960885 4.337326 2.390406 12 H 1.100221 2.517665 4.316513 5.011128 3.757634 13 H 2.121735 3.959507 4.254504 3.757634 3.082514 14 H 3.439847 4.960885 4.264964 2.438456 1.810569 11 12 13 14 11 H 0.000000 12 H 2.438456 0.000000 13 H 1.810569 2.708784 0.000000 14 H 2.594823 4.337326 2.390406 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040325 -0.723960 1.260591 2 6 0 0.040325 0.723960 1.260591 3 6 0 -0.040325 1.407243 0.106746 4 6 0 -0.268271 0.710494 -1.184185 5 6 0 0.268271 -0.710494 -1.184185 6 6 0 0.040325 -1.407243 0.106746 7 1 0 -0.168751 -1.225723 2.232837 8 1 0 0.168751 1.225723 2.232837 9 1 0 0.013810 2.505526 0.070261 10 1 0 -1.380993 0.684347 -1.370342 11 1 0 -0.194684 -1.282722 -2.031667 12 1 0 -0.013810 -2.505526 0.070261 13 1 0 1.380993 -0.684347 -1.370342 14 1 0 0.194684 1.282722 -2.031667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848765503 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706762 -0.022079 0.706762 -0.022079 Ang= -90.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157341483E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001714999 -0.002206887 0.000656609 2 6 0.001681522 -0.002260394 -0.000552998 3 6 0.001665219 -0.000011106 0.000294529 4 6 0.000456156 0.001936343 0.001440374 5 6 -0.000427602 0.001874102 -0.001528751 6 6 -0.001665301 0.000000196 -0.000294276 7 1 0.000500843 0.001311413 -0.000163737 8 1 -0.000481087 0.001324948 0.000102591 9 1 -0.000718236 -0.000185540 0.000368893 10 1 0.000465280 0.000256360 -0.001538933 11 1 0.000188274 -0.001079178 0.000137412 12 1 0.000715248 -0.000213179 -0.000359645 13 1 -0.000460853 0.000334368 0.001525232 14 1 -0.000204465 -0.001081447 -0.000087300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260394 RMS 0.001062074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610838 RMS 0.000561810 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557783D-04 EMin= 2.47155710D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613171 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R4 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R5 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R6 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R7 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R8 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R9 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R10 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R11 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R12 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 A1 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A2 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A3 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A4 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A5 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A6 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A7 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A8 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A9 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A10 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A11 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A12 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A13 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A14 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A15 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A16 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A17 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A19 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A22 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A23 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A24 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 D1 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D2 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D3 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D4 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D5 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D6 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D7 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D8 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D9 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D10 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D11 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D12 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D13 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D14 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D15 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D16 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D17 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D18 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D19 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D20 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D21 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D22 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D23 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D24 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D25 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D26 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D27 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D28 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D29 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D30 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D31 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D32 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D33 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.184248 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766305 0.306300 0.154216 2 6 0 0.646981 0.288309 -0.164877 3 6 0 1.340986 1.434466 -0.244129 4 6 0 0.712605 2.750292 0.033003 5 6 0 -0.795113 2.757169 -0.157609 6 6 0 -1.443036 1.465166 0.180008 7 1 0 -1.246872 -0.656385 0.377891 8 1 0 1.112998 -0.690801 -0.343515 9 1 0 2.414205 1.449217 -0.479990 10 1 0 0.958698 3.031724 1.096343 11 1 0 -1.238212 3.582382 0.459120 12 1 0 -2.515832 1.506909 0.414558 13 1 0 -1.037333 2.992658 -1.232938 14 1 0 1.167800 3.539296 -0.621165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448973 0.000000 3 C 2.423244 1.342237 0.000000 4 C 2.859189 2.470794 1.484272 0.000000 5 C 2.470794 2.859189 2.513951 1.519735 0.000000 6 C 1.342237 2.423244 2.816313 2.513951 1.484272 7 H 1.098972 2.184886 3.384609 3.945117 3.484710 8 H 2.184886 1.098972 2.139771 3.484710 3.945117 9 H 3.438622 2.137776 1.098930 2.202589 3.480573 10 H 3.360234 3.035486 2.119963 1.127146 2.173392 11 H 3.323909 3.846329 3.429339 2.163247 1.121457 12 H 2.137776 3.438622 3.913331 3.480573 2.202589 13 H 3.035486 3.360234 3.010333 2.173392 1.127146 14 H 3.846329 3.323909 2.145335 1.121457 2.163247 6 7 8 9 10 6 C 0.000000 7 H 2.139771 0.000000 8 H 3.384609 2.467914 0.000000 9 H 3.913331 4.309642 2.508276 0.000000 10 H 3.010333 4.356933 3.994271 2.666018 0.000000 11 H 2.145335 4.239554 4.942925 4.332720 2.352805 12 H 1.098930 2.508276 4.309642 5.010869 3.855159 13 H 2.119963 3.994271 4.356933 3.855159 3.067771 14 H 3.429339 4.942925 4.239554 2.437598 1.803105 11 12 13 14 11 H 0.000000 12 H 2.437598 0.000000 13 H 1.803105 2.666018 0.000000 14 H 2.637757 4.332720 2.352805 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723932 -0.028336 1.265917 2 6 0 -0.723932 0.028336 1.265917 3 6 0 -1.407446 -0.044720 0.113063 4 6 0 -0.723932 -0.230914 -1.191239 5 6 0 0.723932 0.230914 -1.191239 6 6 0 1.407446 0.044720 0.113063 7 1 0 1.225982 -0.140058 2.237103 8 1 0 -1.225982 0.140058 2.237103 9 1 0 -2.505420 -0.008637 0.084808 10 1 0 -0.769208 -1.327074 -1.449776 11 1 0 1.281359 -0.312345 -1.998587 12 1 0 2.505420 0.008637 0.084808 13 1 0 0.769208 1.327074 -1.449776 14 1 0 -1.281359 0.312345 -1.998587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831910789 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710655 0.000000 0.000000 -0.703541 Ang= -89.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685699986E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000575391 -0.001176333 0.000915463 2 6 0.000557389 -0.001225995 -0.000859745 3 6 0.000512674 0.001197377 0.000232527 4 6 0.000213961 0.000525753 0.000697603 5 6 -0.000206304 0.000495994 -0.000721301 6 6 -0.000494762 0.001192855 -0.000287964 7 1 -0.000438137 -0.000457215 -0.000123851 8 1 0.000431283 -0.000457493 0.000145066 9 1 0.000531795 -0.000006944 0.000005828 10 1 -0.000310458 -0.000200399 -0.000513831 11 1 -0.000238460 0.000167132 0.000816738 12 1 -0.000531841 0.000000759 -0.000005684 13 1 0.000307600 -0.000180990 0.000522677 14 1 0.000240653 0.000125499 -0.000823525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225995 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867543 RMS 0.000461382 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108615 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R4 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R5 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R6 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R7 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R8 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R9 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R10 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R11 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R12 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 A1 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A2 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A3 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A4 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A5 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A6 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A7 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A8 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A9 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A10 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A11 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A12 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A13 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A14 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A15 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A16 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A17 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A19 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A22 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A23 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A24 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 D1 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D2 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D3 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D4 0.18890 -0.00026 -0.00810 -0.04193 -0.05001 0.13889 D5 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D6 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D7 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D8 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D9 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D10 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D11 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D12 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D13 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D14 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D15 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D16 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D17 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D18 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D19 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D20 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D21 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D22 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D23 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D24 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D25 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D26 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D27 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D28 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D29 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D30 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D31 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D32 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D33 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.136894 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770012 0.300116 0.141955 2 6 0 0.650599 0.282645 -0.152341 3 6 0 1.343420 1.430680 -0.230897 4 6 0 0.714753 2.752512 0.010482 5 6 0 -0.797220 2.760463 -0.135216 6 6 0 -1.445531 1.460807 0.166964 7 1 0 -1.260260 -0.665066 0.333667 8 1 0 1.126270 -0.697622 -0.298932 9 1 0 2.423622 1.442370 -0.436819 10 1 0 0.993102 3.079670 1.051436 11 1 0 -1.222556 3.557477 0.531561 12 1 0 -2.525365 1.498209 0.371747 13 1 0 -1.070999 3.043144 -1.190314 14 1 0 1.151748 3.511298 -0.692379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450879 0.000000 3 C 2.425651 1.343188 0.000000 4 C 2.869853 2.476059 1.483484 0.000000 5 C 2.476059 2.869853 2.521868 1.518997 0.000000 6 C 1.343188 2.425651 2.817348 2.521868 1.483484 7 H 1.099397 2.187635 3.389695 3.960424 3.488338 8 H 2.187635 1.099397 2.140432 3.488338 3.960424 9 H 3.440787 2.137638 1.099716 2.199268 3.493158 10 H 3.414915 3.064267 2.118081 1.126098 2.171472 11 H 3.311644 3.834183 3.418895 2.161633 1.122824 12 H 2.137638 3.440787 3.916023 3.493158 2.199268 13 H 3.064267 3.414915 3.057767 2.171472 1.126098 14 H 3.834183 3.311644 2.139784 1.122824 2.161633 6 7 8 9 10 6 C 0.000000 7 H 2.140432 0.000000 8 H 3.389695 2.469163 0.000000 9 H 3.916023 4.313458 2.506332 0.000000 10 H 3.057767 4.428982 4.013621 2.634775 0.000000 11 H 2.139784 4.227346 4.930777 4.325049 2.325449 12 H 1.099716 2.506332 4.313458 5.014914 3.916964 13 H 2.118081 4.013621 4.428982 3.916964 3.047506 14 H 3.418895 4.930777 4.227346 2.442015 1.803431 11 12 13 14 11 H 0.000000 12 H 2.442015 0.000000 13 H 1.803431 2.634775 0.000000 14 H 2.671606 4.325049 2.325449 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725440 0.000151 1.270197 2 6 0 -0.725440 -0.000151 1.270197 3 6 0 -1.405898 -0.088393 0.115491 4 6 0 -0.725440 -0.224890 -1.195642 5 6 0 0.725440 0.224890 -1.195642 6 6 0 1.405898 0.088393 0.115491 7 1 0 1.232739 -0.067424 2.243210 8 1 0 -1.232739 0.067424 2.243210 9 1 0 -2.505189 -0.106628 0.090938 10 1 0 -0.782671 -1.307383 -1.500652 11 1 0 1.286869 -0.358241 -1.973773 12 1 0 2.505189 0.106628 0.090938 13 1 0 0.782671 1.307383 -1.500652 14 1 0 -1.286869 0.358241 -1.973773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395532 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000000 0.000000 -0.011679 Ang= -1.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219722E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000559004 0.000289981 -0.001029353 2 6 -0.000554240 0.000345730 0.001014609 3 6 -0.000187601 -0.000541350 0.000586307 4 6 0.000763217 0.000363265 -0.000227788 5 6 -0.000757611 0.000384826 0.000210437 6 6 0.000179268 -0.000570697 -0.000560515 7 1 -0.000030803 -0.000071918 0.000258517 8 1 0.000029632 -0.000084278 -0.000254894 9 1 0.000150514 -0.000048535 -0.000337176 10 1 -0.000074517 -0.000094829 0.000088155 11 1 -0.000124432 0.000087158 0.000302724 12 1 -0.000151107 -0.000030592 0.000339011 13 1 0.000073058 -0.000099919 -0.000083638 14 1 0.000125619 0.000071156 -0.000306396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029353 RMS 0.000392985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818367 RMS 0.000194969 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59534740D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257649 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 3.30D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R4 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R5 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R6 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R7 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R8 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R9 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R10 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R11 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R12 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 A1 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A2 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A3 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A4 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A5 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A6 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A7 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A8 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A9 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A10 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A11 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A12 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A13 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A14 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A15 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A16 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A17 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A19 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A22 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A23 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A24 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 D1 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D2 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D3 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D4 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D5 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D6 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D7 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D8 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D9 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D10 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D11 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D12 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D13 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D14 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D15 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D16 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D17 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D18 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D19 0.49581 -0.00030 -0.01783 -0.01194 -0.02975 0.46606 D20 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D21 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D22 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D23 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D24 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D25 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D26 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D27 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D28 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D29 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D30 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D31 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D32 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D33 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042291 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771221 0.298334 0.133496 2 6 0 0.651785 0.281239 -0.143807 3 6 0 1.344277 1.429053 -0.222652 4 6 0 0.715680 2.753493 0.003930 5 6 0 -0.798129 2.761760 -0.128717 6 6 0 -1.446416 1.458812 0.158803 7 1 0 -1.262998 -0.666779 0.322674 8 1 0 1.128985 -0.698864 -0.287870 9 1 0 2.425229 1.439397 -0.426547 10 1 0 1.002252 3.095715 1.037580 11 1 0 -1.218702 3.548477 0.553940 12 1 0 -2.527020 1.494788 0.361624 13 1 0 -1.079902 3.059949 -1.177220 14 1 0 1.147752 3.501328 -0.714318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449875 0.000000 3 C 2.425015 1.342847 0.000000 4 C 2.873233 2.477488 1.483447 0.000000 5 C 2.477488 2.873233 2.524844 1.519632 0.000000 6 C 1.342847 2.425015 2.816800 2.524844 1.483447 7 H 1.099580 2.186947 3.389362 3.964218 3.489232 8 H 2.186947 1.099580 2.139775 3.489232 3.964218 9 H 3.439908 2.136908 1.100062 2.198799 3.496768 10 H 3.433353 3.072422 2.117293 1.125909 2.170978 11 H 3.307633 3.828892 3.415247 2.162485 1.123310 12 H 2.136908 3.439908 3.915692 3.496768 2.198799 13 H 3.072422 3.433353 3.073706 2.170978 1.125909 14 H 3.828892 3.307633 2.138851 1.123310 2.162485 6 7 8 9 10 6 C 0.000000 7 H 2.139775 0.000000 8 H 3.389362 2.468881 0.000000 9 H 3.915692 4.312810 2.504325 0.000000 10 H 3.073706 4.449585 4.021406 2.629053 0.000000 11 H 2.138851 4.221827 4.925463 4.322939 2.317657 12 H 1.100062 2.504325 4.312810 5.014883 3.933909 13 H 2.117293 4.021406 4.449585 3.933909 3.040063 14 H 3.415247 4.925463 4.221827 2.442605 1.804118 11 12 13 14 11 H 0.000000 12 H 2.442605 0.000000 13 H 1.804118 2.629053 0.000000 14 H 2.685294 4.322939 2.317657 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724706 0.018312 1.271276 2 6 0 -0.724706 -0.018312 1.271276 3 6 0 -1.403681 -0.115198 0.116788 4 6 0 -0.724706 -0.228301 -1.197297 5 6 0 0.724706 0.228301 -1.197297 6 6 0 1.403681 0.115198 0.116788 7 1 0 1.233801 -0.039737 2.244174 8 1 0 -1.233801 0.039737 2.244174 9 1 0 -2.502945 -0.150099 0.093620 10 1 0 -0.777020 -1.306421 -1.517597 11 1 0 1.292460 -0.363660 -1.964800 12 1 0 2.502945 0.150099 0.093620 13 1 0 0.777020 1.306421 -1.517597 14 1 0 -1.292460 0.363660 -1.964800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858190 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 -0.007674 Ang= -0.88 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188606E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000235234 0.000030417 0.000246342 2 6 -0.000234838 0.000022484 -0.000247569 3 6 0.000052430 -0.000073122 0.000013747 4 6 0.000488036 0.000176220 -0.000075484 5 6 -0.000485316 0.000186820 0.000067064 6 6 -0.000053524 -0.000072887 -0.000010361 7 1 -0.000065190 -0.000070345 -0.000083340 8 1 0.000064158 -0.000067374 0.000086535 9 1 0.000075533 -0.000017795 0.000031332 10 1 0.000020377 0.000026605 0.000147010 11 1 -0.000014248 -0.000069432 0.000086202 12 1 -0.000075802 -0.000018095 -0.000030499 13 1 -0.000020027 0.000020063 -0.000148093 14 1 0.000013177 -0.000073559 -0.000082886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488036 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553103 RMS 0.000084410 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33048906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912384 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 9.61D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R4 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R5 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R6 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R7 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R8 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R9 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R10 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R11 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R12 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 A1 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A2 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A3 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A4 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A5 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A6 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A7 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A8 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A9 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A10 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A11 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A12 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A13 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A14 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A15 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A16 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A17 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A19 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A22 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A23 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A24 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 D1 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D2 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D3 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D4 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D5 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D6 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D7 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D8 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D9 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D10 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D11 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D12 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D13 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D14 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D15 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D16 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D17 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D18 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D19 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D20 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D21 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D22 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D23 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D24 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D25 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D26 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D27 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D28 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D29 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D30 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D31 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D32 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D33 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029713 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771550 0.297539 0.130661 2 6 0 0.652103 0.280572 -0.140939 3 6 0 1.344864 1.428152 -0.219405 4 6 0 0.716606 2.754193 -0.001026 5 6 0 -0.799043 2.762703 -0.123799 6 6 0 -1.447017 1.457772 0.155602 7 1 0 -1.265057 -0.668200 0.312517 8 1 0 1.131027 -0.699844 -0.277657 9 1 0 2.427136 1.437261 -0.417200 10 1 0 1.010237 3.106377 1.027423 11 1 0 -1.215638 3.542281 0.569664 12 1 0 -2.528962 1.492250 0.352385 13 1 0 -1.087723 3.071189 -1.167571 14 1 0 1.144590 3.494456 -0.729739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449429 0.000000 3 C 2.424880 1.342764 0.000000 4 C 2.875256 2.478415 1.483503 0.000000 5 C 2.478415 2.875256 2.527154 1.520637 0.000000 6 C 1.342764 2.424880 2.817110 2.527154 1.483503 7 H 1.099670 2.186617 3.389591 3.967124 3.489791 8 H 2.186617 1.099670 2.139506 3.489791 3.967124 9 H 3.439580 2.136584 1.100235 2.198505 3.500159 10 H 3.445071 3.078718 2.117308 1.126038 2.171846 11 H 3.304283 3.825200 3.412966 2.163408 1.123469 12 H 2.136584 3.439580 3.916323 3.500159 2.198505 13 H 3.078718 3.445071 3.084813 2.171846 1.126038 14 H 3.825200 3.304283 2.137794 1.123469 2.163408 6 7 8 9 10 6 C 0.000000 7 H 2.139506 0.000000 8 H 3.389591 2.467899 0.000000 9 H 3.916323 4.312510 2.503316 0.000000 10 H 3.084813 4.464917 4.025561 2.623068 0.000000 11 H 2.137794 4.218615 4.921423 4.321436 2.313887 12 H 1.100235 2.503316 4.312510 5.015794 3.948039 13 H 2.117308 4.025561 4.464917 3.948039 3.036557 14 H 3.412966 4.921423 4.218615 2.444311 1.804515 11 12 13 14 11 H 0.000000 12 H 2.444311 0.000000 13 H 1.804515 2.623068 0.000000 14 H 2.694700 4.321436 2.313887 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724123 0.029274 1.271808 2 6 0 -0.724123 -0.029274 1.271808 3 6 0 -1.402150 -0.134178 0.117558 4 6 0 -0.724123 -0.231798 -1.198319 5 6 0 0.724123 0.231798 -1.198319 6 6 0 1.402150 0.134178 0.117558 7 1 0 1.233852 -0.015538 2.245174 8 1 0 -1.233852 0.015538 2.245174 9 1 0 -2.500871 -0.187594 0.095758 10 1 0 -0.772295 -1.307184 -1.528751 11 1 0 1.296955 -0.365046 -1.958465 12 1 0 2.500871 0.187594 0.095758 13 1 0 0.772295 1.307184 -1.528751 14 1 0 -1.296955 0.365046 -1.958465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749404 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005834 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541014E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000082757 -0.000033313 -0.000079650 2 6 0.000082277 -0.000030820 0.000081137 3 6 0.000033265 0.000107545 0.000032841 4 6 -0.000031211 0.000010253 -0.000139269 5 6 0.000031410 0.000016230 0.000138655 6 6 -0.000031661 0.000106393 -0.000037803 7 1 -0.000025295 -0.000037192 0.000034412 8 1 0.000024723 -0.000039122 -0.000032642 9 1 -0.000005364 0.000014400 -0.000011895 10 1 -0.000043125 -0.000000783 0.000020457 11 1 0.000060199 -0.000063760 -0.000010205 12 1 0.000005583 0.000014854 0.000011216 13 1 0.000043101 -0.000002376 -0.000020384 14 1 -0.000061144 -0.000062309 0.000013129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139269 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54799036D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R4 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R5 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R6 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R7 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R8 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R9 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R10 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R11 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R12 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 A1 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A2 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A3 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A4 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A5 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A6 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A7 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A8 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A9 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A10 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A11 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A12 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A13 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A14 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A15 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A16 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A17 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A19 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A22 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A23 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A24 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 D1 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D2 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D3 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D4 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D5 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D6 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D7 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D8 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D9 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D10 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D11 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D12 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D13 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D14 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D15 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D16 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D17 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D18 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D19 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D20 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D21 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D22 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D23 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D24 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D25 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D26 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D27 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D28 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D29 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D30 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D31 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D32 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D33 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011060 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771918 0.297085 0.129051 2 6 0 0.652465 0.280187 -0.139309 3 6 0 1.345071 1.427900 -0.217907 4 6 0 0.716669 2.754241 -0.002869 5 6 0 -0.799104 2.762838 -0.121960 6 6 0 -1.447229 1.457453 0.154116 7 1 0 -1.266001 -0.668750 0.309236 8 1 0 1.131963 -0.700255 -0.274354 9 1 0 2.427703 1.436968 -0.413938 10 1 0 1.012566 3.110363 1.023589 11 1 0 -1.213884 3.539770 0.575516 12 1 0 -2.529535 1.491814 0.349140 13 1 0 -1.089991 3.075384 -1.163927 14 1 0 1.142797 3.491704 -0.735469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449541 0.000000 3 C 2.425029 1.342805 0.000000 4 C 2.875919 2.478645 1.483345 0.000000 5 C 2.478645 2.875919 2.527599 1.520469 0.000000 6 C 1.342805 2.425029 2.817129 2.527599 1.483345 7 H 1.099738 2.186821 3.389915 3.968030 3.489945 8 H 2.186821 1.099738 2.139543 3.489945 3.968030 9 H 3.439730 2.136594 1.100274 2.198142 3.500781 10 H 3.449510 3.080893 2.117205 1.126053 2.171453 11 H 3.302979 3.823495 3.411418 2.163012 1.123450 12 H 2.136594 3.439730 3.916402 3.500781 2.198142 13 H 3.080893 3.449510 3.088477 2.171453 1.126053 14 H 3.823495 3.302979 2.137305 1.123450 2.163012 6 7 8 9 10 6 C 0.000000 7 H 2.139543 0.000000 8 H 3.389915 2.468158 0.000000 9 H 3.916402 4.312827 2.503227 0.000000 10 H 3.088477 4.470332 4.027372 2.620944 0.000000 11 H 2.137305 4.217258 4.919664 4.319949 2.311329 12 H 1.100274 2.503227 4.312827 5.015925 3.952350 13 H 2.117205 4.027372 4.470332 3.952350 3.034337 14 H 3.411418 4.919664 4.217258 2.444649 1.804624 11 12 13 14 11 H 0.000000 12 H 2.444649 0.000000 13 H 1.804624 2.620944 0.000000 14 H 2.697210 4.319949 2.311329 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724032 0.032722 1.272087 2 6 0 -0.724032 -0.032722 1.272087 3 6 0 -1.401675 -0.139140 0.117705 4 6 0 -0.724032 -0.231807 -1.198549 5 6 0 0.724032 0.231807 -1.198549 6 6 0 1.401675 0.139140 0.117705 7 1 0 1.234046 -0.009071 2.245515 8 1 0 -1.234046 0.009071 2.245515 9 1 0 -2.500208 -0.197066 0.095984 10 1 0 -0.772162 -1.305973 -1.532983 11 1 0 1.297456 -0.367889 -1.955972 12 1 0 2.500208 0.197066 0.095984 13 1 0 0.772162 1.305973 -1.532983 14 1 0 -1.297456 0.367889 -1.955972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076779 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001392 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658011E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000016678 0.000015555 0.000004021 2 6 -0.000016445 0.000015600 -0.000004743 3 6 0.000020935 -0.000042407 0.000022530 4 6 0.000037761 0.000042247 -0.000069721 5 6 -0.000037100 0.000045994 0.000067675 6 6 -0.000021576 -0.000043087 -0.000020547 7 1 0.000003591 0.000002255 -0.000000657 8 1 -0.000003557 0.000002337 0.000000551 9 1 -0.000009819 -0.000001725 0.000001268 10 1 -0.000004572 0.000002234 0.000013583 11 1 0.000009901 -0.000019652 -0.000011331 12 1 0.000009791 -0.000001928 -0.000001183 13 1 0.000004600 0.000001533 -0.000013670 14 1 -0.000010191 -0.000018955 0.000012227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069721 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679510D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 9.20D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R4 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R5 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R6 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R7 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R8 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R9 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R10 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R11 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R12 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 A1 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A2 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A3 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A4 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A5 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A6 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A7 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A8 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A9 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A10 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A11 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A12 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A13 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A14 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A15 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A16 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A17 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A19 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A22 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A23 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A24 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 D1 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D2 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D3 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D4 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D5 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D6 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D7 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D8 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D9 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D10 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D11 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D12 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D13 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D14 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D15 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D16 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D17 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D18 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D19 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D20 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D21 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D22 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D23 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D24 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D25 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D26 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D27 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D28 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D29 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D30 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D31 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D32 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D33 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007298 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772053 0.296850 0.128157 2 6 0 0.652596 0.279992 -0.138406 3 6 0 1.345224 1.427666 -0.216916 4 6 0 0.716801 2.754366 -0.004153 5 6 0 -0.799235 2.763024 -0.120684 6 6 0 -1.447385 1.457176 0.153137 7 1 0 -1.266454 -0.669082 0.306985 8 1 0 1.132411 -0.700489 -0.272089 9 1 0 2.428101 1.436527 -0.411651 10 1 0 1.014307 3.113038 1.020965 11 1 0 -1.212928 3.538194 0.579378 12 1 0 -2.529940 1.491274 0.346876 13 1 0 -1.091691 3.078203 -1.161430 14 1 0 1.141816 3.489965 -0.739254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 1.099744 2.186748 3.389939 3.968640 3.490064 8 H 2.186748 1.099744 2.139481 3.490064 3.968640 9 H 3.439657 2.136505 1.100283 2.198021 3.501421 10 H 3.452405 3.082389 2.117152 1.126064 2.171360 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 2.136505 3.439657 3.916478 3.501421 2.198021 13 H 3.082389 3.452405 3.091105 2.171360 1.126064 14 H 3.822470 3.302163 2.137122 1.123440 2.163042 6 7 8 9 10 6 C 0.000000 7 H 2.139481 0.000000 8 H 3.389939 2.467968 0.000000 9 H 3.916478 4.312744 2.503024 0.000000 10 H 3.091105 4.473932 4.028515 2.619521 0.000000 11 H 2.137122 4.216425 4.918541 4.319286 2.310050 12 H 1.100283 2.503024 4.312744 5.016027 3.955527 13 H 2.117152 4.028515 4.473932 3.955527 3.033032 14 H 3.410653 4.918541 4.216425 2.445089 1.804634 11 12 13 14 11 H 0.000000 12 H 2.445089 0.000000 13 H 1.804634 2.619521 0.000000 14 H 2.699247 4.319286 2.310050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723867 0.035461 1.272231 2 6 0 -0.723867 -0.035461 1.272231 3 6 0 -1.401240 -0.143683 0.117889 4 6 0 -0.723867 -0.232425 -1.198776 5 6 0 0.723867 0.232425 -1.198776 6 6 0 1.401240 0.143683 0.117889 7 1 0 1.233979 -0.003644 2.245727 8 1 0 -1.233979 0.003644 2.245727 9 1 0 -2.499563 -0.205705 0.096402 10 1 0 -0.771119 -1.305832 -1.535802 11 1 0 1.298329 -0.368546 -1.954385 12 1 0 2.499563 0.205705 0.096402 13 1 0 0.771119 1.305832 -1.535802 14 1 0 -1.298329 0.368546 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234755 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "C:\G09W\Scratch\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001355 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874273E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009887 0.000004428 -0.000004576 2 6 0.000009954 0.000004487 0.000004370 3 6 0.000005851 0.000000649 -0.000004644 4 6 0.000005711 -0.000004077 -0.000013383 5 6 -0.000005767 -0.000003366 0.000013556 6 6 -0.000005839 0.000000951 0.000004607 7 1 0.000002454 0.000000754 0.000000976 8 1 -0.000002443 0.000000745 -0.000001011 9 1 -0.000004424 0.000001860 0.000002936 10 1 0.000005720 0.000004028 0.000006147 11 1 0.000001389 -0.000008143 -0.000006791 12 1 0.000004450 0.000001656 -0.000003018 13 1 -0.000005661 0.000003824 -0.000006330 14 1 -0.000001509 -0.000007797 0.000007161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013556 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76542254D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R6 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R7 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R8 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R9 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R10 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R11 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R12 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 A1 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A2 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A3 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A4 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A5 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A6 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A7 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A8 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A9 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A10 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A11 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A12 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A13 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A14 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A15 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A16 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A17 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A19 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A22 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A23 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A24 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 D1 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D2 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D3 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D4 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D5 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D6 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D7 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D8 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D9 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D10 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D11 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D12 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D13 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D14 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D15 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D16 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D17 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D18 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D19 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D20 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D21 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D22 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D23 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D24 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D25 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D26 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D27 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D28 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D29 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D30 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D31 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D32 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D33 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.4872 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.9957 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4872 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5156 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.6608 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.7937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6138 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.6697 -DE/DX = 0.0 ! ! A12 A(3,4,14) 109.3598 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3521 -DE/DX = 0.0 ! ! A14 A(5,4,14) 108.8639 -DE/DX = 0.0 ! ! A15 A(10,4,14) 106.6883 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6138 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8639 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3598 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(11,5,13) 106.6883 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.6608 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.7937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4298 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5227 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -172.5227 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 7.5248 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5841 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.3906 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.4656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6591 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.5841 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3906 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0674 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 103.8353 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -140.6097 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 163.8941 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -74.2032 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 41.3519 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.9734 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7835 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -96.0081 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -96.0081 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 26.8021 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 143.0105 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 147.7835 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -89.4063 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 26.8021 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0674 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 163.8941 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.6097 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 41.3519 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 103.8353 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -74.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772053 0.296850 0.128157 2 6 0 0.652596 0.279992 -0.138406 3 6 0 1.345224 1.427666 -0.216916 4 6 0 0.716801 2.754366 -0.004153 5 6 0 -0.799235 2.763024 -0.120684 6 6 0 -1.447385 1.457176 0.153137 7 1 0 -1.266454 -0.669082 0.306985 8 1 0 1.132411 -0.700489 -0.272089 9 1 0 2.428101 1.436527 -0.411651 10 1 0 1.014307 3.113038 1.020965 11 1 0 -1.212928 3.538194 0.579378 12 1 0 -2.529940 1.491274 0.346876 13 1 0 -1.091691 3.078203 -1.161430 14 1 0 1.141816 3.489965 -0.739254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 1.099744 2.186748 3.389939 3.968640 3.490064 8 H 2.186748 1.099744 2.139481 3.490064 3.968640 9 H 3.439657 2.136505 1.100283 2.198021 3.501421 10 H 3.452405 3.082389 2.117152 1.126064 2.171360 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 2.136505 3.439657 3.916478 3.501421 2.198021 13 H 3.082389 3.452405 3.091105 2.171360 1.126064 14 H 3.822470 3.302163 2.137122 1.123440 2.163042 6 7 8 9 10 6 C 0.000000 7 H 2.139481 0.000000 8 H 3.389939 2.467968 0.000000 9 H 3.916478 4.312744 2.503024 0.000000 10 H 3.091105 4.473932 4.028515 2.619521 0.000000 11 H 2.137122 4.216425 4.918541 4.319286 2.310050 12 H 1.100283 2.503024 4.312744 5.016027 3.955527 13 H 2.117152 4.028515 4.473932 3.955527 3.033032 14 H 3.410653 4.918541 4.216425 2.445089 1.804634 11 12 13 14 11 H 0.000000 12 H 2.445089 0.000000 13 H 1.804634 2.619521 0.000000 14 H 2.699247 4.319286 2.310050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723867 0.035461 1.272231 2 6 0 -0.723867 -0.035461 1.272231 3 6 0 -1.401240 -0.143683 0.117889 4 6 0 -0.723867 -0.232425 -1.198776 5 6 0 0.723867 0.232425 -1.198776 6 6 0 1.401240 0.143683 0.117889 7 1 0 1.233979 -0.003644 2.245727 8 1 0 -1.233979 0.003644 2.245727 9 1 0 -2.499563 -0.205705 0.096402 10 1 0 -0.771119 -1.305832 -1.535802 11 1 0 1.298329 -0.368546 -1.954385 12 1 0 2.499563 0.205705 0.096402 13 1 0 0.771119 1.305832 -1.535802 14 1 0 -1.298329 0.368546 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154915 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912179 0.000000 14 H 0.000000 0.913747 Mulliken charges: 1 1 C -0.140047 2 C -0.140047 3 C -0.154915 4 C -0.129151 5 C -0.129151 6 C -0.154915 7 H 0.127273 8 H 0.127273 9 H 0.122766 10 H 0.087821 11 H 0.086253 12 H 0.122766 13 H 0.087821 14 H 0.086253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.012773 3 C -0.032150 4 C 0.044923 5 C 0.044923 6 C -0.032150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234755D+02 E-N=-2.214851797350D+02 KE=-2.018625443016D+01 Symmetry A KE=-1.162023761360D+01 Symmetry B KE=-8.566016816559D+00 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RAM1|ZDO|C6H8|YW10612|23-Feb-2016| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-0.7720528054,0.2968503016,0.1281570202|C,0.6525963392,0. 2799919314,-0.1384055897|C,1.3452240797,1.4276657955,-0.2169159739|C,0 .7168014808,2.7543657433,-0.0041526084|C,-0.7992349714,2.7630237177,-0 .1206837641|C,-1.4473850945,1.4571755388,0.1531371912|H,-1.2664535365, -0.6690824655,0.3069845545|H,1.1324112275,-0.7004894943,-0.2720892734| H,2.4281005879,1.4365271632,-0.4116511568|H,1.0143067434,3.1130380004, 1.0209648109|H,-1.2129277852,3.538194056,0.5793779988|H,-2.5299396746, 1.4912740061,0.3468759919|H,-1.0916905956,3.0782026803,-1.1614300454|H ,1.1418155464,3.4899648304,-0.7392541637||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.620e-006|Dipole=0.0012712,0 .1696423,-0.0039346|PG=C02 [X(C6H8)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 14:55:01 2016.