Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003703/Gau-2928.inp" -scrdir="/home/scan-user-1/run/10003703/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2929. 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: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.648385.cx1b/rwf -------------------------------------------------------- # opt freq 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; ------------------------- optfreq_cyclohexa_am1semi ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.80639 1.89989 0.00569 H -5.77048 1.76284 -0.43777 C -3.83008 0.71164 0.11423 H -4.17208 -0.28293 -0.08265 C -2.53379 0.93061 0.44477 H -1.86332 0.10734 0.57743 C -2.02927 2.37602 0.59487 H -1.79078 2.74706 -0.37999 H -1.1561 2.4015 1.21279 C -4.44721 3.11526 0.48676 H -5.09538 3.95785 0.36504 C -3.11305 3.26292 1.2381 H -2.78265 4.28025 1.21026 H -3.26915 2.96327 2.25336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.5417 estimate D2E/DX2 ! ! R3 R(1,10) 1.3556 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3556 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.5383 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.5411 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.5383 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0688 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0436 estimate D2E/DX2 ! ! A3 A(3,1,10) 119.8834 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0688 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8834 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0436 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.3409 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.2886 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.3553 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.0614 estimate D2E/DX2 ! ! A11 A(5,7,9) 110.2656 estimate D2E/DX2 ! ! A12 A(5,7,12) 110.5385 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.6334 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.722 estimate D2E/DX2 ! ! A15 A(9,7,12) 108.6117 estimate D2E/DX2 ! ! A16 A(1,10,11) 120.3409 estimate D2E/DX2 ! ! A17 A(1,10,12) 119.2886 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.3553 estimate D2E/DX2 ! ! A19 A(7,12,10) 110.5385 estimate D2E/DX2 ! ! A20 A(7,12,13) 108.6117 estimate D2E/DX2 ! ! A21 A(7,12,14) 109.722 estimate D2E/DX2 ! ! A22 A(10,12,13) 110.2656 estimate D2E/DX2 ! ! A23 A(10,12,14) 108.0614 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -11.3396 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.9138 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 167.9138 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -12.8327 estimate D2E/DX2 ! ! D5 D(2,1,10,11) -4.2843 estimate D2E/DX2 ! ! D6 D(2,1,10,12) 174.2995 estimate D2E/DX2 ! ! D7 D(3,1,10,11) 176.4621 estimate D2E/DX2 ! ! D8 D(3,1,10,12) -4.9542 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 176.4621 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -4.9542 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -4.2843 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 174.2995 estimate D2E/DX2 ! ! D13 D(3,5,7,8) -82.7473 estimate D2E/DX2 ! ! D14 D(3,5,7,9) 157.4415 estimate D2E/DX2 ! ! D15 D(3,5,7,12) 37.3331 estimate D2E/DX2 ! ! D16 D(6,5,7,8) 95.8362 estimate D2E/DX2 ! ! D17 D(6,5,7,9) -23.975 estimate D2E/DX2 ! ! D18 D(6,5,7,12) -144.0834 estimate D2E/DX2 ! ! D19 D(5,7,12,10) -51.5413 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -172.6366 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 67.5379 estimate D2E/DX2 ! ! D22 D(8,7,12,10) 67.5379 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -53.5574 estimate D2E/DX2 ! ! D24 D(8,7,12,14) -173.3829 estimate D2E/DX2 ! ! D25 D(9,7,12,10) -172.6366 estimate D2E/DX2 ! ! D26 D(9,7,12,13) 66.2681 estimate D2E/DX2 ! ! D27 D(9,7,12,14) -53.5574 estimate D2E/DX2 ! ! D28 D(1,10,12,7) 37.3331 estimate D2E/DX2 ! ! D29 D(1,10,12,13) 157.4415 estimate D2E/DX2 ! ! D30 D(1,10,12,14) -82.7473 estimate D2E/DX2 ! ! D31 D(11,10,12,7) -144.0834 estimate D2E/DX2 ! ! D32 D(11,10,12,13) -23.975 estimate D2E/DX2 ! ! D33 D(11,10,12,14) 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 -4.806388 1.899890 0.005685 2 1 0 -5.770477 1.762839 -0.437767 3 6 0 -3.830077 0.711642 0.114229 4 1 0 -4.172075 -0.282932 -0.082648 5 6 0 -2.533787 0.930611 0.444773 6 1 0 -1.863323 0.107336 0.577427 7 6 0 -2.029269 2.376020 0.594870 8 1 0 -1.790783 2.747062 -0.379990 9 1 0 -1.156096 2.401503 1.212786 10 6 0 -4.447205 3.115262 0.486762 11 1 0 -5.095375 3.957852 0.365039 12 6 0 -3.113053 3.262920 1.238101 13 1 0 -2.782646 4.280247 1.210259 14 1 0 -3.269146 2.963266 2.253356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.541719 2.274833 0.000000 4 H 2.274833 2.620339 1.070000 0.000000 5 C 2.509386 3.456536 1.355572 2.105908 0.000000 6 H 3.493103 4.363159 2.108994 2.432764 1.070000 7 C 2.878581 3.929245 2.498816 3.481476 1.538270 8 H 3.155997 4.099999 2.923338 3.865207 2.128798 9 H 3.877285 4.942138 3.348527 4.240338 2.156710 10 C 1.355572 2.105908 2.509386 3.456536 2.904416 11 H 2.108994 2.432764 3.493103 4.363159 3.966394 12 C 2.498816 3.481476 2.878581 3.929245 2.530727 13 H 3.348527 4.240338 3.877285 4.942138 3.444991 14 H 2.923338 3.865207 3.155997 4.099999 2.818405 6 7 8 9 10 6 H 0.000000 7 C 2.274812 0.000000 8 H 2.808925 1.070000 0.000000 9 H 2.483355 1.070000 1.749050 0.000000 10 C 3.966394 2.530727 2.818405 3.444991 0.000000 11 H 5.031674 3.457748 3.597417 4.319585 1.070000 12 C 3.457748 1.541079 2.152377 2.138308 1.538270 13 H 4.319585 2.138308 2.421434 2.485025 2.156710 14 H 3.597417 2.152377 3.027674 2.421434 2.128798 11 12 13 14 11 H 0.000000 12 C 2.274812 0.000000 13 H 2.483355 1.070000 0.000000 14 H 2.808925 1.070000 1.749050 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 0.147156 -0.756683 1.268134 2 1 0 0.339301 -1.265472 2.189608 3 6 0 -0.147156 0.756683 1.268134 4 1 0 -0.339301 1.265472 2.189608 5 6 0 -0.147156 1.444733 0.100159 6 1 0 -0.405672 2.482915 0.084431 7 6 0 0.260148 0.725296 -1.197064 8 1 0 1.328568 0.725679 -1.255195 9 1 0 -0.146287 1.233871 -2.046218 10 6 0 0.147156 -1.444733 0.100159 11 1 0 0.405672 -2.482915 0.084431 12 6 0 -0.260148 -0.725296 -1.197064 13 1 0 0.146287 -1.233871 -2.046218 14 1 0 -1.328568 -0.725679 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005128 4.9030840 2.6467008 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 131.3698808547 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 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118442735E-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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.124327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166491 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.140273 2 H 0.127896 3 C -0.140273 4 H 0.127896 5 C -0.166491 6 H 0.127839 7 C -0.124327 8 H 0.091440 9 H 0.083916 10 C -0.166491 11 H 0.127839 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 3 C -0.012377 5 C -0.038652 7 C 0.051029 10 C -0.038652 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698808547D+02 E-N=-2.207552433566D+02 KE=-2.017325231064D+01 Symmetry A KE=-1.155693160393D+01 Symmetry B KE=-8.616320706710D+00 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 0.061699308 -0.024535230 0.020058163 2 1 -0.013469612 -0.009649603 -0.010278889 3 6 -0.011198087 0.068290680 0.004700841 4 1 -0.013520809 -0.013735535 -0.002953582 5 6 -0.030336624 0.045048818 -0.006126764 6 1 0.016552805 -0.009359818 0.001630379 7 6 -0.052866234 -0.039929474 0.018167580 8 1 0.008286499 0.011847242 -0.032939754 9 1 0.028758505 -0.000736838 0.019772753 10 6 0.036053201 -0.040095841 0.008929404 11 1 -0.007268703 0.017403783 0.002921295 12 6 -0.026042014 -0.028438495 -0.056853567 13 1 0.009225460 0.033647043 -0.001150528 14 1 -0.005873696 -0.009756733 0.034122668 ------------------------------------------------------------------- Cartesian Forces: Max 0.068290680 RMS 0.027407582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541694 RMS 0.014721108 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=-4.31474299D-02 EMin= 4.85562867D-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)= 0.04082086 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 3.57D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R2 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R3 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R4 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R5 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R6 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R7 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R8 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R9 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R10 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R11 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R12 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R13 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R14 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 A1 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A2 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A3 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A4 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A5 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A6 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A7 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A8 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A9 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A10 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A11 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A12 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A13 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A14 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A15 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A16 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A17 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A18 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A21 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A22 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A23 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 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 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D5 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D6 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D7 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D8 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D9 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D10 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D11 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D12 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D13 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D14 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D15 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D16 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D17 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D18 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 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 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D30 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D31 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D32 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 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 0.113918 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.757667 1.877766 0.013264 2 1 0 -5.726414 1.702556 -0.452669 3 6 0 -3.845381 0.762720 0.123034 4 1 0 -4.231681 -0.236116 -0.075367 5 6 0 -2.562493 0.975871 0.444315 6 1 0 -1.863222 0.151225 0.576904 7 6 0 -2.051883 2.366191 0.592973 8 1 0 -1.802834 2.745312 -0.419099 9 1 0 -1.144795 2.377996 1.228943 10 6 0 -4.408170 3.078951 0.492285 11 1 0 -5.057435 3.946924 0.384212 12 6 0 -3.122644 3.244846 1.224209 13 1 0 -2.795097 4.302759 1.193539 14 1 0 -3.289983 2.936520 2.276341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089157 0.000000 3 C 1.444867 2.180140 0.000000 4 H 2.180140 2.476900 1.089157 0.000000 5 C 2.412054 3.367944 1.339573 2.127244 0.000000 6 H 3.417081 4.288461 2.123412 2.486983 1.089313 7 C 2.809962 3.877622 2.451244 3.459797 1.488560 8 H 3.109760 4.059919 2.897685 3.860875 2.110328 9 H 3.844600 4.926994 3.335464 4.250137 2.142770 10 C 1.339573 2.127244 2.412054 3.367944 2.798530 11 H 2.123412 2.486983 3.417081 4.288461 3.880142 12 C 2.451244 3.459797 2.809962 3.877622 2.463788 13 H 3.335464 4.250137 3.844600 4.926994 3.418131 14 H 2.897685 3.860875 3.109760 4.059919 2.780235 6 7 8 9 10 6 H 0.000000 7 C 2.223045 0.000000 8 H 2.779381 1.109076 0.000000 9 H 2.428951 1.107884 1.812176 0.000000 10 C 3.880142 2.463788 2.780235 3.418131 0.000000 11 H 4.964621 3.402299 3.561125 4.299287 1.089313 12 C 3.402299 1.522176 2.166078 2.159477 1.488560 13 H 4.299287 2.159477 2.451699 2.535639 2.142770 14 H 3.561125 2.166078 3.084408 2.451699 2.110328 11 12 13 14 11 H 0.000000 12 C 2.223045 0.000000 13 H 2.428951 1.107884 0.000000 14 H 2.779381 1.109076 1.812176 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 0.711325 0.126202 1.246408 2 1 0 1.197569 0.315573 2.202424 3 6 0 -0.711325 -0.126202 1.246408 4 1 0 -1.197569 -0.315573 2.202424 5 6 0 -1.395204 -0.106523 0.094723 6 1 0 -2.459428 -0.336274 0.059443 7 6 0 -0.711325 0.270687 -1.172492 8 1 0 -0.692267 1.378100 -1.230140 9 1 0 -1.260244 -0.138389 -2.043556 10 6 0 1.395204 0.106523 0.094723 11 1 0 2.459428 0.336274 0.059443 12 6 0 0.711325 -0.270687 -1.172492 13 1 0 1.260244 0.138389 -2.043556 14 1 0 0.692267 -1.378100 -1.230140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120186 5.1381496 2.7768501 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 132.6018570091 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715032 0.000000 0.000000 -0.699091 Ang= -88.71 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (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= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725873918E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0016 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 -0.003035321 -0.000783447 -0.000922622 2 1 -0.006041548 -0.001517274 -0.004774771 3 6 -0.001149855 -0.002842688 -0.001129225 4 1 -0.003699096 -0.006922250 -0.000000730 5 6 0.003372162 0.001437302 -0.000912238 6 1 0.006173390 -0.003343981 -0.000613864 7 6 -0.007288370 -0.007105478 0.010821098 8 1 0.004673142 0.004472132 -0.007526114 9 1 0.007568961 0.001027576 0.003141694 10 6 0.000816819 0.002192130 0.002965951 11 1 -0.003184887 0.005933291 0.002079024 12 6 -0.000887732 0.000021511 -0.014829558 13 1 0.002475529 0.007675207 0.001782772 14 1 0.000206805 -0.000244030 0.009918583 ------------------------------------------------------------------- Cartesian Forces: Max 0.014829558 RMS 0.004993417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530201 RMS 0.003798468 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=-4.64709623D-03 EMin= 4.83274868D-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 ClnCor: largest displacement from symmetrization is 4.42D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R2 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R3 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R4 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R5 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R6 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R7 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R8 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R9 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R10 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R11 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R12 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R13 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R14 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 A1 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A2 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A3 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A4 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A5 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A6 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A7 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A8 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A9 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A10 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A11 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A12 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A13 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A14 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A15 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A16 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A17 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A18 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A21 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A22 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A23 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 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 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D5 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D6 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D7 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D8 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D9 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D10 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D11 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D12 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D13 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D14 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D15 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D16 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D17 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D18 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 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 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D30 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D31 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D32 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 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 0.157836 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.779769 1.865800 0.020124 2 1 0 -5.757299 1.681653 -0.454103 3 6 0 -3.852516 0.749354 0.101840 4 1 0 -4.250719 -0.258467 -0.098408 5 6 0 -2.559481 0.963373 0.422066 6 1 0 -1.835091 0.140810 0.519652 7 6 0 -2.044837 2.348963 0.622908 8 1 0 -1.725379 2.741755 -0.383388 9 1 0 -1.146528 2.350469 1.297060 10 6 0 -4.429990 3.075154 0.505313 11 1 0 -5.094568 3.949540 0.437050 12 6 0 -3.122864 3.267988 1.197621 13 1 0 -2.785516 4.337084 1.129269 14 1 0 -3.275144 3.020044 2.285879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101983 0.000000 3 C 1.453592 2.192363 0.000000 4 H 2.192363 2.482009 1.101983 0.000000 5 C 2.430147 3.392586 1.349181 2.150366 0.000000 6 H 3.449095 4.325057 2.148231 2.525209 1.100398 7 C 2.841944 3.922707 2.469406 3.490688 1.491662 8 H 3.203033 4.169557 2.954627 3.931906 2.122999 9 H 3.881483 4.977258 3.363702 4.288342 2.164737 10 C 1.349181 2.150366 2.430147 3.392586 2.822296 11 H 2.148231 2.525209 3.449095 4.325057 3.917153 12 C 2.469406 3.490688 2.841944 3.922707 2.496024 13 H 3.363702 4.288342 3.881483 4.977258 3.454440 14 H 2.954627 3.931906 3.203033 4.169557 2.866333 6 7 8 9 10 6 H 0.000000 7 C 2.220495 0.000000 8 H 2.755438 1.126486 0.000000 9 H 2.441532 1.123140 1.819911 0.000000 10 C 3.917153 2.496024 2.866333 3.454440 0.000000 11 H 5.013725 3.449238 3.671961 4.345534 1.100398 12 C 3.449238 1.528739 2.174736 2.181200 1.491662 13 H 4.345534 2.181200 2.440716 2.580906 2.164737 14 H 3.671961 2.174736 3.099065 2.440716 2.122999 11 12 13 14 11 H 0.000000 12 C 2.220495 0.000000 13 H 2.441532 1.123140 0.000000 14 H 2.755438 1.126486 1.819911 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 0.720476 0.095637 1.260426 2 1 0 1.209609 0.277378 2.231037 3 6 0 -0.720476 -0.095637 1.260426 4 1 0 -1.209609 -0.277378 2.231037 5 6 0 -1.409989 -0.057166 0.101383 6 1 0 -2.496817 -0.224198 0.059184 7 6 0 -0.720476 0.255293 -1.183917 8 1 0 -0.713354 1.375564 -1.301866 9 1 0 -1.277579 -0.181824 -2.055701 10 6 0 1.409989 0.057166 0.101383 11 1 0 2.496817 0.224198 0.059184 12 6 0 0.720476 -0.255293 -1.183917 13 1 0 1.277579 0.181824 -2.055701 14 1 0 0.713354 -1.375564 -1.301866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113108 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 131.8681052942 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000000 0.000000 0.012129 Ang= 1.39 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (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= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678681586E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0015 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 0.001937048 0.004703286 0.000888869 2 1 0.001864109 0.000666320 0.000805827 3 6 0.004539803 0.000908411 0.002286508 4 1 0.000985135 0.001802332 0.000591059 5 6 -0.004914290 0.001579466 -0.000772466 6 1 -0.000707524 0.001510583 -0.001378888 7 6 -0.005200515 -0.000331174 0.002390355 8 1 0.001346770 0.000054761 0.001658050 9 1 -0.002395681 -0.000199297 -0.001240766 10 6 0.000972132 -0.004995045 -0.001160238 11 1 0.000632448 -0.001575631 0.001342081 12 6 0.000865573 -0.003424722 -0.004515627 13 1 -0.000795260 -0.002565409 -0.000323642 14 1 0.000870252 0.001866119 -0.000571121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200515 RMS 0.002266843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524727 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=-1.45086089D-03 EMin= 3.87942410D-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 ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R2 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R3 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R4 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R5 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R6 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R7 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R8 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R9 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R10 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R11 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R12 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R13 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R14 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 A1 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A2 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A3 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A4 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A5 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A6 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A7 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A8 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A9 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A10 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A11 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A12 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A13 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A14 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A15 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A16 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A17 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A18 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A21 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A22 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A23 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 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 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D5 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D6 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D7 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D8 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D9 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D10 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D11 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D12 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D13 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D14 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D15 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D16 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D17 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D18 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 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 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D30 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D31 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D32 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 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 0.174864 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.785200 1.859690 0.030707 2 1 0 -5.771872 1.670885 -0.421345 3 6 0 -3.852646 0.750646 0.088530 4 1 0 -4.244024 -0.254524 -0.135028 5 6 0 -2.564694 0.963958 0.405415 6 1 0 -1.829685 0.146795 0.455351 7 6 0 -2.050531 2.335210 0.648784 8 1 0 -1.653194 2.733363 -0.329524 9 1 0 -1.190864 2.314946 1.370282 10 6 0 -4.437705 3.063368 0.515625 11 1 0 -5.121001 3.925336 0.491043 12 6 0 -3.122116 3.277456 1.169320 13 1 0 -2.780573 4.338477 1.036735 14 1 0 -3.255597 3.107914 2.276988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101599 0.000000 3 C 1.450165 2.188662 0.000000 4 H 2.188662 2.474570 1.101599 0.000000 5 C 2.423507 3.386631 1.343406 2.144044 0.000000 6 H 3.442296 4.316513 2.142794 2.517665 1.100221 7 C 2.843686 3.928725 2.464213 3.483173 1.484562 8 H 3.271473 4.254504 2.990573 3.959507 2.121735 9 H 3.862767 4.960885 3.342904 4.264964 2.154889 10 C 1.343406 2.144044 2.423507 3.386631 2.815642 11 H 2.142794 2.517665 3.442296 4.316513 3.913029 12 C 2.464213 3.483173 2.843686 3.928725 2.499309 13 H 3.342904 4.264964 3.862767 4.960885 3.439847 14 H 2.990573 3.959507 3.271473 4.254504 2.928597 6 7 8 9 10 6 H 0.000000 7 C 2.208019 0.000000 8 H 2.708784 1.128490 0.000000 9 H 2.438456 1.122496 1.810569 0.000000 10 C 3.913029 2.499309 2.928597 3.439847 0.000000 11 H 5.011128 3.461383 3.757634 4.337326 1.100221 12 C 3.461383 1.518908 2.168019 2.167152 1.484562 13 H 4.337326 2.167152 2.390406 2.594823 2.154889 14 H 3.757634 2.168019 3.082514 2.390406 2.121735 11 12 13 14 11 H 0.000000 12 C 2.208019 0.000000 13 H 2.438456 1.122496 0.000000 14 H 2.708784 1.128490 1.810569 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 0.721514 0.071849 1.260591 2 1 0 1.217201 0.222028 2.232837 3 6 0 -0.721514 -0.071849 1.260591 4 1 0 -1.217201 -0.222028 2.232837 5 6 0 -1.407663 -0.021065 0.106746 6 1 0 -2.502542 -0.123031 0.070261 7 6 0 -0.721514 0.237040 -1.184185 8 1 0 -0.743903 1.349845 -1.370342 9 1 0 -1.273014 -0.250421 -2.031667 10 6 0 1.407663 0.021065 0.106746 11 1 0 2.502542 0.123031 0.070261 12 6 0 0.721514 -0.237040 -1.184185 13 1 0 1.273014 0.250421 -2.031667 14 1 0 0.743903 -1.349845 -1.370342 --------------------------------------------------------------------- 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 131.9848763698 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008242 Ang= 0.94 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) = 0.283157342289E-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 -0.002692239 0.000032538 -0.000996715 2 1 0.001259991 0.000419503 0.000483631 3 6 -0.000474635 -0.002776392 -0.000555894 4 1 0.000608938 0.001199782 0.000432640 5 6 0.001189211 -0.001042154 -0.000599589 6 1 -0.000596296 0.000511868 -0.000262280 7 6 0.001834892 0.001430815 -0.000786183 8 1 0.000348716 -0.000722827 0.001416488 9 1 -0.000915785 -0.000570646 -0.000233785 10 6 -0.001196940 0.001035458 0.000595800 11 1 0.000313643 -0.000756766 0.000123705 12 6 0.000866341 0.000909598 0.002110504 13 1 -0.000615892 -0.000756435 -0.000517143 14 1 0.000070055 0.001085659 -0.001211179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776392 RMS 0.001062071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610823 RMS 0.000561808 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=-5.04557524D-04 EMin= 2.47155679D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613176 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 2.23D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R2 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R3 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R4 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R5 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R6 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R7 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R8 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R9 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R10 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R11 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R12 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R13 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R14 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 A1 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A2 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A3 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A4 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A5 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A6 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A7 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A8 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A9 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A10 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A11 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A12 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A13 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A14 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A15 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A16 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A17 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A18 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A21 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A22 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A23 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 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 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D5 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D6 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D7 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D8 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D9 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D10 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D11 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D12 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D13 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D14 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D15 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D16 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D17 -0.55149 -0.00002 -0.03950 -0.03569 -0.07547 -0.62696 D18 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 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 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D30 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D31 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D32 -0.55149 -0.00002 -0.03950 -0.03569 -0.07547 -0.62696 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 0.198936 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.797378 1.849163 0.049385 2 1 0 -5.790781 1.656674 -0.379376 3 6 0 -3.852664 0.750606 0.063873 4 1 0 -4.235809 -0.249578 -0.182239 5 6 0 -2.565320 0.964726 0.377716 6 1 0 -1.827200 0.150711 0.392060 7 6 0 -2.048073 2.323907 0.674608 8 1 0 -1.567570 2.721613 -0.264224 9 1 0 -1.239351 2.266895 1.449454 10 6 0 -4.450680 3.050816 0.536656 11 1 0 -5.148750 3.899530 0.541947 12 6 0 -3.119225 3.293394 1.146119 13 1 0 -2.783620 4.341877 0.932297 14 1 0 -3.233280 3.213187 2.264607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098972 0.000000 3 C 1.448973 2.184886 0.000000 4 H 2.184886 2.467914 1.098972 0.000000 5 C 2.423244 3.384609 1.342237 2.139771 0.000000 6 H 3.438622 4.309642 2.137776 2.508276 1.098930 7 C 2.859189 3.945117 2.470794 3.484710 1.484272 8 H 3.360234 4.356933 3.035486 3.994271 2.119963 9 H 3.846329 4.942925 3.323909 4.239554 2.145335 10 C 1.342237 2.139771 2.423244 3.384609 2.816313 11 H 2.137776 2.508276 3.438622 4.309642 3.913331 12 C 2.470794 3.484710 2.859189 3.945117 2.513951 13 H 3.323909 4.239554 3.846329 4.942925 3.429339 14 H 3.035486 3.994271 3.360234 4.356933 3.010333 6 7 8 9 10 6 H 0.000000 7 C 2.202589 0.000000 8 H 2.666018 1.127146 0.000000 9 H 2.437598 1.121457 1.803105 0.000000 10 C 3.913331 2.513951 3.010333 3.429339 0.000000 11 H 5.010869 3.480573 3.855159 4.332720 1.098930 12 C 3.480573 1.519735 2.173392 2.163247 1.484272 13 H 4.332720 2.163247 2.352805 2.637758 2.145335 14 H 3.855159 2.173392 3.067771 2.352805 2.119963 11 12 13 14 11 H 0.000000 12 C 2.202589 0.000000 13 H 2.437598 1.121457 0.000000 14 H 2.666018 1.127146 1.803105 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 1 0 1.225982 0.140058 2.237103 3 6 0 -0.723932 -0.028336 1.265917 4 1 0 -1.225982 -0.140058 2.237103 5 6 0 -1.407446 0.044720 0.113063 6 1 0 -2.505420 0.008637 0.084808 7 6 0 -0.723932 0.230914 -1.191239 8 1 0 -0.769207 1.327074 -1.449776 9 1 0 -1.281359 -0.312345 -1.998587 10 6 0 1.407446 -0.044720 0.113063 11 1 0 2.505420 -0.008637 0.084808 12 6 0 0.723932 -0.230914 -1.191239 13 1 0 1.281359 0.312345 -1.998587 14 1 0 0.769207 -1.327074 -1.449776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819145 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 131.8831910821 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.000000 0.000000 0.016774 Ang= 1.92 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) = 0.278685699274E-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 -0.001139531 -0.000007834 -0.001119964 2 1 -0.000642539 -0.000031699 0.000049898 3 6 -0.000563488 -0.001467702 0.000285032 4 1 -0.000005903 -0.000530127 -0.000367807 5 6 0.001228524 0.000485100 0.000077582 6 1 0.000368305 -0.000367308 -0.000111014 7 6 0.000592868 0.000439043 -0.000514385 8 1 -0.000411867 -0.000101122 0.000469792 9 1 0.000172520 -0.000388422 0.000755795 10 6 0.000465921 0.000983006 0.000753146 11 1 -0.000372691 0.000363509 0.000108864 12 6 0.000131453 0.000188526 0.000869495 13 1 0.000034930 0.000568162 -0.000654089 14 1 0.000141499 -0.000133132 -0.000602344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467702 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 0.001867546 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=-2.81622741D-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 2.23D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R2 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R3 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R4 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R5 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R6 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R7 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R8 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R9 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R10 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R11 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R12 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R13 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R14 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 A1 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A2 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A3 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A4 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A5 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A6 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A7 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A8 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A9 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A10 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A11 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A12 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A13 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A14 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A15 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A16 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A17 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A18 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A21 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A22 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A23 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.18890 0.00026 0.00810 0.04194 0.05001 -0.13889 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 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D5 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D6 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D7 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D8 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D9 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D10 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D11 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D12 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D13 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D14 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D15 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D16 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D17 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D18 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 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 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D30 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D31 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D32 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 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 0.147741 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 -4.805602 1.843329 0.059417 2 1 0 -5.810839 1.644197 -0.338727 3 6 0 -3.852838 0.749163 0.049723 4 1 0 -4.226739 -0.246622 -0.228276 5 6 0 -2.564927 0.965530 0.363768 6 1 0 -1.820997 0.155779 0.348069 7 6 0 -2.047317 2.315567 0.695742 8 1 0 -1.514232 2.711629 -0.213682 9 1 0 -1.277692 2.234220 1.509249 10 6 0 -4.456847 3.045008 0.547774 11 1 0 -5.165976 3.884913 0.580534 12 6 0 -3.116072 3.305120 1.126902 13 1 0 -2.782783 4.342058 0.854115 14 1 0 -3.216839 3.283629 2.248276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099397 0.000000 3 C 1.450879 2.187635 0.000000 4 H 2.187635 2.469163 1.099397 0.000000 5 C 2.425651 3.389695 1.343188 2.140432 0.000000 6 H 3.440787 4.313458 2.137638 2.506332 1.099716 7 C 2.869853 3.960425 2.476059 3.488338 1.483484 8 H 3.414915 4.428982 3.064267 4.013621 2.118081 9 H 3.834183 4.930777 3.311644 4.227346 2.139784 10 C 1.343188 2.140432 2.425651 3.389695 2.817348 11 H 2.137638 2.506332 3.440787 4.313458 3.916023 12 C 2.476059 3.488338 2.869853 3.960425 2.521868 13 H 3.311644 4.227346 3.834183 4.930777 3.418895 14 H 3.064267 4.013621 3.414915 4.428982 3.057767 6 7 8 9 10 6 H 0.000000 7 C 2.199268 0.000000 8 H 2.634775 1.126098 0.000000 9 H 2.442015 1.122824 1.803431 0.000000 10 C 3.916023 2.521868 3.057767 3.418895 0.000000 11 H 5.014914 3.493158 3.916964 4.325049 1.099716 12 C 3.493158 1.518997 2.171472 2.161633 1.483484 13 H 4.325049 2.161633 2.325449 2.671606 2.139784 14 H 3.916964 2.171472 3.047506 2.325449 2.118081 11 12 13 14 11 H 0.000000 12 C 2.199268 0.000000 13 H 2.442015 1.122824 0.000000 14 H 2.634775 1.126098 1.803431 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 1 0 1.232739 0.067424 2.243210 3 6 0 -0.725440 0.000151 1.270197 4 1 0 -1.232739 -0.067424 2.243210 5 6 0 -1.405898 0.088393 0.115491 6 1 0 -2.505189 0.106628 0.090938 7 6 0 -0.725440 0.224890 -1.195642 8 1 0 -0.782671 1.307383 -1.500652 9 1 0 -1.286869 -0.358241 -1.973773 10 6 0 1.405898 -0.088393 0.115491 11 1 0 2.505189 -0.106628 0.090938 12 6 0 0.725440 -0.224890 -1.195642 13 1 0 1.286869 0.358241 -1.973773 14 1 0 0.782671 -1.307383 -1.500652 --------------------------------------------------------------------- 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 131.7840395273 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: "chk.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) = 0.277439220027E-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 0.000490534 -0.000579186 0.000938120 2 1 -0.000045769 0.000070797 -0.000256605 3 6 -0.000039876 0.000969647 -0.000717178 4 1 -0.000064960 -0.000166735 0.000202318 5 6 -0.000453352 0.000003912 -0.000682982 6 1 0.000036511 -0.000257454 0.000266613 7 6 0.000767808 -0.000379415 0.000181287 8 1 -0.000110098 0.000023946 -0.000098091 9 1 0.000106741 -0.000153925 0.000282197 10 6 -0.000334981 -0.000686943 0.000296490 11 1 -0.000092604 0.000208854 -0.000294113 12 6 -0.000237482 0.000838902 0.000078714 13 1 0.000005489 0.000251164 -0.000227174 14 1 -0.000027961 -0.000143563 0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969647 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818365 RMS 0.000194968 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=-8.59535820D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257647 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 1.32D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R2 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R3 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R4 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R5 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R6 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R7 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R8 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R9 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R10 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R11 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R12 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R13 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R14 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 A1 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A2 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A3 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A4 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A5 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A6 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A7 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A8 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A9 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A10 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A11 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A12 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A13 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A14 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A15 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A16 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A17 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A18 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A21 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A22 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A23 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 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 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D5 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D6 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D7 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D8 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D9 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D10 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D11 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D12 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D13 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D14 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D15 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D16 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D17 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D18 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 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 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D30 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D31 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D32 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 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 0.046090 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.808578 1.839938 0.066890 2 1 0 -5.815097 1.640969 -0.328592 3 6 0 -3.852122 0.750596 0.041142 4 1 0 -4.224576 -0.245210 -0.239439 5 6 0 -2.564627 0.966944 0.355445 6 1 0 -1.820912 0.156576 0.337286 7 6 0 -2.046649 2.313144 0.701941 8 1 0 -1.497918 2.710340 -0.197393 9 1 0 -1.289788 2.222658 1.527046 10 6 0 -4.459715 3.041370 0.554838 11 1 0 -5.170592 3.880189 0.589096 12 6 0 -3.115125 3.308943 1.121495 13 1 0 -2.784135 4.341968 0.829725 14 1 0 -3.209865 3.305094 2.243404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099580 0.000000 3 C 1.449875 2.186947 0.000000 4 H 2.186947 2.468881 1.099580 0.000000 5 C 2.425015 3.389362 1.342847 2.139775 0.000000 6 H 3.439908 4.312810 2.136908 2.504325 1.100062 7 C 2.873233 3.964218 2.477488 3.489232 1.483447 8 H 3.433353 4.449585 3.072422 4.021406 2.117293 9 H 3.828892 4.925463 3.307633 4.221827 2.138851 10 C 1.342847 2.139775 2.425015 3.389362 2.816800 11 H 2.136908 2.504325 3.439908 4.312810 3.915692 12 C 2.477488 3.489232 2.873233 3.964218 2.524844 13 H 3.307633 4.221827 3.828892 4.925463 3.415247 14 H 3.072422 4.021406 3.433353 4.449585 3.073706 6 7 8 9 10 6 H 0.000000 7 C 2.198799 0.000000 8 H 2.629053 1.125909 0.000000 9 H 2.442605 1.123310 1.804118 0.000000 10 C 3.915692 2.524844 3.073706 3.415247 0.000000 11 H 5.014883 3.496768 3.933909 4.322939 1.100062 12 C 3.496768 1.519632 2.170978 2.162485 1.483447 13 H 4.322939 2.162485 2.317657 2.685294 2.138851 14 H 3.933909 2.170978 3.040063 2.317657 2.117293 11 12 13 14 11 H 0.000000 12 C 2.198799 0.000000 13 H 2.442605 1.123310 0.000000 14 H 2.629053 1.125909 1.804118 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 1 0 1.233801 0.039737 2.244174 3 6 0 -0.724706 0.018312 1.271276 4 1 0 -1.233801 -0.039737 2.244174 5 6 0 -1.403681 0.115198 0.116788 6 1 0 -2.502945 0.150099 0.093620 7 6 0 -0.724706 0.228301 -1.197297 8 1 0 -0.777020 1.306421 -1.517597 9 1 0 -1.292460 -0.363660 -1.964800 10 6 0 1.403681 -0.115198 0.116788 11 1 0 2.502945 -0.150099 0.093620 12 6 0 0.724706 -0.228301 -1.197297 13 1 0 1.292460 0.363660 -1.964800 14 1 0 0.777020 -1.306421 -1.517597 --------------------------------------------------------------------- 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 131.7623858153 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: "chk.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) = 0.277180188585E-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 0.000211635 -0.000052056 -0.000263527 2 1 -0.000103914 -0.000029976 0.000066686 3 6 -0.000174133 0.000084548 0.000281912 4 1 0.000006285 -0.000054612 -0.000114550 5 6 -0.000013477 -0.000076863 -0.000046853 6 1 0.000043582 -0.000051537 -0.000049478 7 6 0.000458605 -0.000252085 0.000032671 8 1 0.000048182 0.000056627 -0.000131175 9 1 -0.000051229 -0.000085627 0.000049982 10 6 -0.000090030 -0.000012817 -0.000003893 11 1 -0.000069024 0.000029493 0.000037005 12 6 -0.000201243 0.000475069 0.000093504 13 1 -0.000050139 -0.000002200 -0.000099679 14 1 -0.000015100 -0.000027963 0.000147394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475069 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 0.000553105 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=-1.33049551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912382 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 1.87D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R2 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R3 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R4 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R5 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R6 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R7 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R8 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R9 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R10 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R11 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R12 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R13 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R14 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 A1 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A2 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A3 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A4 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A5 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A6 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A7 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A8 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A9 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A10 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A11 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A12 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A13 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A14 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A15 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A16 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A17 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A18 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A21 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A22 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A23 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 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 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D5 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D6 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D7 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D8 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D9 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D10 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D11 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D12 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D13 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D14 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D15 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D16 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D17 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D18 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 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 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D30 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D31 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D32 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 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 0.032434 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.809661 1.838625 0.069315 2 1 0 -5.818589 1.637766 -0.319266 3 6 0 -3.852076 0.751011 0.038209 4 1 0 -4.222787 -0.243481 -0.249599 5 6 0 -2.564517 0.967166 0.352034 6 1 0 -1.820123 0.157354 0.327573 7 6 0 -2.046015 2.311131 0.706573 8 1 0 -1.485840 2.707828 -0.186061 9 1 0 -1.298441 2.214860 1.539667 10 6 0 -4.461200 3.039956 0.557574 11 1 0 -5.174695 3.876540 0.597183 12 6 0 -3.114593 3.311966 1.117433 13 1 0 -2.784746 4.341741 0.812562 14 1 0 -3.206417 3.321059 2.239684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099670 0.000000 3 C 1.449429 2.186617 0.000000 4 H 2.186617 2.467899 1.099670 0.000000 5 C 2.424880 3.389591 1.342764 2.139506 0.000000 6 H 3.439580 4.312510 2.136584 2.503316 1.100235 7 C 2.875256 3.967124 2.478415 3.489791 1.483503 8 H 3.445071 4.464917 3.078718 4.025561 2.117308 9 H 3.825200 4.921423 3.304283 4.218615 2.137794 10 C 1.342764 2.139506 2.424880 3.389591 2.817110 11 H 2.136584 2.503316 3.439580 4.312510 3.916323 12 C 2.478415 3.489791 2.875256 3.967124 2.527154 13 H 3.304283 4.218615 3.825200 4.921423 3.412966 14 H 3.078718 4.025561 3.445071 4.464917 3.084813 6 7 8 9 10 6 H 0.000000 7 C 2.198505 0.000000 8 H 2.623068 1.126038 0.000000 9 H 2.444311 1.123469 1.804515 0.000000 10 C 3.916323 2.527154 3.084813 3.412966 0.000000 11 H 5.015794 3.500159 3.948039 4.321436 1.100235 12 C 3.500159 1.520637 2.171846 2.163408 1.483503 13 H 4.321436 2.163408 2.313887 2.694700 2.137794 14 H 3.948039 2.171846 3.036557 2.313887 2.117308 11 12 13 14 11 H 0.000000 12 C 2.198505 0.000000 13 H 2.444311 1.123469 0.000000 14 H 2.623068 1.126038 1.804515 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 1 0 1.233852 0.015538 2.245174 3 6 0 -0.724123 0.029274 1.271808 4 1 0 -1.233852 -0.015538 2.245174 5 6 0 -1.402150 0.134178 0.117558 6 1 0 -2.500871 0.187594 0.095758 7 6 0 -0.724123 0.231798 -1.198319 8 1 0 -0.772295 1.307184 -1.528751 9 1 0 -1.296955 -0.365046 -1.958465 10 6 0 1.402150 -0.134178 0.117558 11 1 0 2.500871 -0.187594 0.095758 12 6 0 0.724123 -0.231798 -1.198319 13 1 0 1.296955 0.365046 -1.958465 14 1 0 0.772295 -1.307184 -1.528751 --------------------------------------------------------------------- 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 131.7408749551 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: "chk.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) = 0.277123541036E-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 -0.000089698 0.000006689 0.000078817 2 1 -0.000040443 0.000006634 -0.000039085 3 6 0.000044233 -0.000046081 -0.000101107 4 1 -0.000013656 -0.000053507 0.000012562 5 6 0.000102616 0.000056730 -0.000001602 6 1 0.000005186 0.000008362 0.000016757 7 6 -0.000028954 -0.000023209 0.000138195 8 1 -0.000028664 0.000036617 -0.000010791 9 1 -0.000085484 0.000007669 -0.000020667 10 6 0.000049046 0.000074673 0.000075957 11 1 0.000015553 0.000009607 -0.000006590 12 6 0.000047728 0.000039475 -0.000128991 13 1 -0.000003887 -0.000085102 -0.000023148 14 1 0.000026425 -0.000038557 0.000009693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138195 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=-2.54798947D-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 5.39D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R2 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R3 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R4 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R5 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R6 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R7 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R8 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R9 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R10 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R11 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R12 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R13 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R14 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 A1 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A2 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A3 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A4 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A5 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A6 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A7 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A8 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A9 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A10 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A11 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A12 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A13 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A14 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A15 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A16 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A17 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A18 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A21 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A22 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A23 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 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 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D5 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D6 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D7 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D8 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D9 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D10 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D11 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D12 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D13 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D14 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D15 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D16 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D17 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D18 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 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 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D30 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D31 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D32 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 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 0.012424 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810405 1.838003 0.070726 2 1 0 -5.819976 1.636865 -0.316228 3 6 0 -3.851926 0.751118 0.036507 4 1 0 -4.222081 -0.243171 -0.252971 5 6 0 -2.564396 0.967415 0.350525 6 1 0 -1.819597 0.157976 0.324350 7 6 0 -2.046127 2.310442 0.708280 8 1 0 -1.481788 2.707326 -0.181663 9 1 0 -1.302230 2.212261 1.544413 10 6 0 -4.461726 3.039356 0.558884 11 1 0 -5.175738 3.875470 0.600153 12 6 0 -3.114352 3.312767 1.115790 13 1 0 -2.784688 4.341107 0.805987 14 1 0 -3.204670 3.326586 2.238129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099738 0.000000 3 C 1.449541 2.186821 0.000000 4 H 2.186821 2.468158 1.099738 0.000000 5 C 2.425029 3.389915 1.342805 2.139543 0.000000 6 H 3.439730 4.312827 2.136594 2.503227 1.100274 7 C 2.875919 3.968030 2.478645 3.489945 1.483345 8 H 3.449510 4.470332 3.080893 4.027372 2.117205 9 H 3.823495 4.919664 3.302979 4.217258 2.137305 10 C 1.342805 2.139543 2.425029 3.389915 2.817129 11 H 2.136594 2.503227 3.439730 4.312827 3.916402 12 C 2.478645 3.489945 2.875919 3.968030 2.527599 13 H 3.302979 4.217258 3.823495 4.919664 3.411418 14 H 3.080893 4.027372 3.449510 4.470332 3.088477 6 7 8 9 10 6 H 0.000000 7 C 2.198142 0.000000 8 H 2.620944 1.126053 0.000000 9 H 2.444649 1.123450 1.804624 0.000000 10 C 3.916402 2.527599 3.088477 3.411418 0.000000 11 H 5.015925 3.500781 3.952350 4.319949 1.100274 12 C 3.500781 1.520469 2.171453 2.163012 1.483345 13 H 4.319949 2.163012 2.311329 2.697210 2.137305 14 H 3.952350 2.171453 3.034337 2.311329 2.117205 11 12 13 14 11 H 0.000000 12 C 2.198142 0.000000 13 H 2.444649 1.123450 0.000000 14 H 2.620944 1.126053 1.804624 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 1 0 1.234046 0.009071 2.245515 3 6 0 -0.724032 0.032722 1.272087 4 1 0 -1.234046 -0.009071 2.245515 5 6 0 -1.401675 0.139140 0.117705 6 1 0 -2.500208 0.197066 0.095984 7 6 0 -0.724032 0.231807 -1.198549 8 1 0 -0.772162 1.305973 -1.532983 9 1 0 -1.297456 -0.367889 -1.955972 10 6 0 1.401675 -0.139140 0.117705 11 1 0 2.500208 -0.197066 0.095984 12 6 0 0.724032 -0.231807 -1.198549 13 1 0 1.297456 0.367889 -1.955972 14 1 0 0.772162 -1.305973 -1.532983 --------------------------------------------------------------------- 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 131.7368076815 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: "chk.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) = 0.277114658008E-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 0.000023081 -0.000000209 -0.000001864 2 1 0.000004041 -0.000001291 0.000000648 3 6 -0.000000996 0.000019344 0.000012691 4 1 -0.000000786 0.000004111 0.000000948 5 6 -0.000012955 -0.000032735 -0.000038791 6 1 -0.000007967 0.000006123 0.000000171 7 6 0.000049115 -0.000024967 0.000070966 8 1 -0.000000229 0.000009522 -0.000010939 9 1 -0.000019266 -0.000000421 -0.000015534 10 6 -0.000047652 -0.000019776 0.000009078 11 1 0.000005377 -0.000008366 -0.000001441 12 6 0.000013440 0.000079166 -0.000040298 13 1 -0.000008103 -0.000023292 0.000002116 14 1 0.000002899 -0.000007209 0.000012248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079166 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=-1.74679625D-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 5.96D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R2 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R3 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R4 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R5 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R6 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R7 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R8 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R9 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R10 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R11 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R12 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R13 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R14 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 A1 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A2 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A3 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A4 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A5 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A6 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A7 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A8 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A9 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A10 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A11 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A12 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A13 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A14 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A15 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A16 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A17 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A18 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A21 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A22 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A23 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 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 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D5 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D6 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D7 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D8 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D9 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D10 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D11 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D12 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D13 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D14 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D15 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D16 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D17 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D18 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 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 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D30 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D31 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D32 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 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 0.008075 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810757 1.837620 0.071502 2 1 0 -5.820759 1.636141 -0.314168 3 6 0 -3.851879 0.751237 0.035581 4 1 0 -4.221700 -0.242795 -0.255228 5 6 0 -2.564353 0.967527 0.349503 6 1 0 -1.819395 0.158265 0.322015 7 6 0 -2.046078 2.309958 0.709482 8 1 0 -1.478950 2.706848 -0.178698 9 1 0 -1.304534 2.210455 1.547533 10 6 0 -4.462132 3.038930 0.559729 11 1 0 -5.176636 3.874578 0.602148 12 6 0 -3.114181 3.313441 1.114695 13 1 0 -2.784733 4.340877 0.801715 14 1 0 -3.203613 3.330439 2.237074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099744 0.000000 3 C 1.449471 2.186748 0.000000 4 H 2.186748 2.467968 1.099744 0.000000 5 C 2.425011 3.389939 1.342778 2.139481 0.000000 6 H 3.439657 4.312744 2.136505 2.503024 1.100283 7 C 2.876382 3.968640 2.478845 3.490064 1.483346 8 H 3.452405 4.473932 3.082389 4.028515 2.117152 9 H 3.822470 4.918541 3.302163 4.216425 2.137122 10 C 1.342778 2.139481 2.425011 3.389939 2.817175 11 H 2.136505 2.503024 3.439657 4.312744 3.916478 12 C 2.478845 3.490064 2.876382 3.968640 2.528072 13 H 3.302163 4.216425 3.822470 4.918541 3.410653 14 H 3.082389 4.028515 3.452405 4.473932 3.091105 6 7 8 9 10 6 H 0.000000 7 C 2.198021 0.000000 8 H 2.619521 1.126064 0.000000 9 H 2.445089 1.123440 1.804634 0.000000 10 C 3.916478 2.528072 3.091105 3.410653 0.000000 11 H 5.016027 3.501421 3.955527 4.319286 1.100283 12 C 3.501421 1.520533 2.171360 2.163042 1.483346 13 H 4.319286 2.163042 2.310050 2.699247 2.137122 14 H 3.955527 2.171360 3.033032 2.310050 2.117152 11 12 13 14 11 H 0.000000 12 C 2.198021 0.000000 13 H 2.445089 1.123440 0.000000 14 H 2.619521 1.126064 1.804634 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 1 0 1.233979 0.003644 2.245727 3 6 0 -0.723867 0.035461 1.272231 4 1 0 -1.233979 -0.003644 2.245727 5 6 0 -1.401240 0.143683 0.117889 6 1 0 -2.499563 0.205705 0.096402 7 6 0 -0.723867 0.232425 -1.198776 8 1 0 -0.771119 1.305832 -1.535802 9 1 0 -1.298329 -0.368546 -1.954385 10 6 0 1.401240 -0.143683 0.117889 11 1 0 2.499563 -0.205705 0.096402 12 6 0 0.723867 -0.232425 -1.198776 13 1 0 1.298329 0.368546 -1.954385 14 1 0 0.771119 -1.305832 -1.535802 --------------------------------------------------------------------- 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 131.7332234779 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: "chk.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) = 0.277112874282E-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 -0.000004272 0.000007889 0.000007603 2 1 0.000002353 -0.000000853 -0.000001132 3 6 0.000010591 -0.000002414 -0.000004505 4 1 -0.000001290 0.000001774 0.000001653 5 6 0.000004080 -0.000005312 0.000003370 6 1 -0.000001484 0.000005282 -0.000001246 7 6 -0.000000254 -0.000011389 0.000009929 8 1 0.000007484 0.000000857 -0.000005476 9 1 -0.000005826 -0.000001234 -0.000008882 10 6 -0.000002945 0.000006295 -0.000002813 11 1 0.000003977 -0.000003122 0.000002468 12 6 -0.000005023 0.000006817 -0.000012516 13 1 -0.000005474 -0.000008557 0.000003342 14 1 -0.000001918 0.000003966 0.000008205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012516 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=-1.76542884D-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 7.24D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R2 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R3 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R4 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R7 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R8 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R9 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R10 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R11 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R12 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R13 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R14 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 A1 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A2 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A3 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A4 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A5 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A6 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A7 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A8 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A9 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A10 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A11 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A12 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A13 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A14 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A15 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A16 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A17 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A18 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A21 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A22 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A23 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 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 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D5 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D6 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D7 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D8 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D9 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D10 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D11 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D12 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D13 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D14 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D15 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D16 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D17 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D18 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 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 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D30 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D31 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D32 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 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 0.001370 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3428 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4833 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1261 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1234 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5205 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1003 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4833 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4872 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.9957 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.5171 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.4872 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.9957 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.6608 -DE/DX = 0.0 ! ! A8 A(3,5,7) 122.5156 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.7937 -DE/DX = 0.0 ! ! A10 A(5,7,8) 107.6697 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.3598 -DE/DX = 0.0 ! ! A12 A(5,7,12) 114.6138 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6883 -DE/DX = 0.0 ! ! A14 A(8,7,12) 109.3521 -DE/DX = 0.0 ! ! A15 A(9,7,12) 108.8639 -DE/DX = 0.0 ! ! A16 A(1,10,11) 121.6608 -DE/DX = 0.0 ! ! A17 A(1,10,12) 122.5156 -DE/DX = 0.0 ! ! A18 A(11,10,12) 115.7937 -DE/DX = 0.0 ! ! A19 A(7,12,10) 114.6138 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.8639 -DE/DX = 0.0 ! ! A21 A(7,12,14) 109.3521 -DE/DX = 0.0 ! ! A22 A(10,12,13) 109.3598 -DE/DX = 0.0 ! ! A23 A(10,12,14) 107.6697 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -7.5248 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 172.5227 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 172.5227 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -7.4298 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 0.4656 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 178.3906 -DE/DX = 0.0 ! ! D7 D(3,1,10,11) -179.5841 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) -1.6591 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.5841 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -1.6591 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.4656 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 178.3906 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -103.8353 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 140.6097 -DE/DX = 0.0 ! ! D15 D(3,5,7,12) 18.0674 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 74.2032 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -41.3519 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -163.8941 -DE/DX = 0.0 ! ! D19 D(5,7,12,10) -24.9734 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -147.7835 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 96.0081 -DE/DX = 0.0 ! ! D22 D(8,7,12,10) 96.0081 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -26.8021 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -143.0105 -DE/DX = 0.0 ! ! D25 D(9,7,12,10) -147.7835 -DE/DX = 0.0 ! ! D26 D(9,7,12,13) 89.4063 -DE/DX = 0.0 ! ! D27 D(9,7,12,14) -26.8021 -DE/DX = 0.0 ! ! D28 D(1,10,12,7) 18.0674 -DE/DX = 0.0 ! ! D29 D(1,10,12,13) 140.6097 -DE/DX = 0.0 ! ! D30 D(1,10,12,14) -103.8353 -DE/DX = 0.0 ! ! D31 D(11,10,12,7) -163.8941 -DE/DX = 0.0 ! ! D32 D(11,10,12,13) -41.3519 -DE/DX = 0.0 ! ! D33 D(11,10,12,14) 74.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810757 1.837620 0.071502 2 1 0 -5.820759 1.636141 -0.314168 3 6 0 -3.851879 0.751237 0.035581 4 1 0 -4.221700 -0.242795 -0.255228 5 6 0 -2.564353 0.967527 0.349503 6 1 0 -1.819395 0.158265 0.322015 7 6 0 -2.046078 2.309958 0.709482 8 1 0 -1.478950 2.706848 -0.178698 9 1 0 -1.304534 2.210455 1.547533 10 6 0 -4.462132 3.038930 0.559729 11 1 0 -5.176636 3.874578 0.602148 12 6 0 -3.114181 3.313441 1.114695 13 1 0 -2.784733 4.340877 0.801715 14 1 0 -3.203613 3.330439 2.237074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099744 0.000000 3 C 1.449471 2.186748 0.000000 4 H 2.186748 2.467968 1.099744 0.000000 5 C 2.425011 3.389939 1.342778 2.139481 0.000000 6 H 3.439657 4.312744 2.136505 2.503024 1.100283 7 C 2.876382 3.968640 2.478845 3.490064 1.483346 8 H 3.452405 4.473932 3.082389 4.028515 2.117152 9 H 3.822470 4.918541 3.302163 4.216425 2.137122 10 C 1.342778 2.139481 2.425011 3.389939 2.817175 11 H 2.136505 2.503024 3.439657 4.312744 3.916478 12 C 2.478845 3.490064 2.876382 3.968640 2.528072 13 H 3.302163 4.216425 3.822470 4.918541 3.410653 14 H 3.082389 4.028515 3.452405 4.473932 3.091105 6 7 8 9 10 6 H 0.000000 7 C 2.198021 0.000000 8 H 2.619521 1.126064 0.000000 9 H 2.445089 1.123440 1.804634 0.000000 10 C 3.916478 2.528072 3.091105 3.410653 0.000000 11 H 5.016027 3.501421 3.955527 4.319286 1.100283 12 C 3.501421 1.520533 2.171360 2.163042 1.483346 13 H 4.319286 2.163042 2.310050 2.699247 2.137122 14 H 3.955527 2.171360 3.033032 2.310050 2.117152 11 12 13 14 11 H 0.000000 12 C 2.198021 0.000000 13 H 2.445089 1.123440 0.000000 14 H 2.619521 1.126064 1.804634 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 1 0 1.233979 0.003644 2.245727 3 6 0 -0.723867 0.035461 1.272231 4 1 0 -1.233979 -0.003644 2.245727 5 6 0 -1.401240 0.143683 0.117889 6 1 0 -2.499563 0.205705 0.096402 7 6 0 -0.723867 0.232425 -1.198776 8 1 0 -0.771119 1.305832 -1.535802 9 1 0 -1.298329 -0.368546 -1.954385 10 6 0 1.401240 -0.143683 0.117889 11 1 0 2.499563 -0.205705 0.096402 12 6 0 0.723867 -0.232425 -1.198776 13 1 0 1.298329 0.368546 -1.954385 14 1 0 0.771119 -1.305832 -1.535802 --------------------------------------------------------------------- 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 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.140047 2 H 0.127273 3 C -0.140047 4 H 0.127273 5 C -0.154915 6 H 0.122766 7 C -0.129151 8 H 0.087821 9 H 0.086253 10 C -0.154915 11 H 0.122766 12 C -0.129151 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 3 C -0.012773 5 C -0.032150 7 C 0.044923 10 C -0.032150 12 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234779D+02 E-N=-2.214851797400D+02 KE=-2.018625443012D+01 Symmetry A KE=-1.162023761361D+01 Symmetry B KE=-8.566016816506D+00 1\1\GINC-CX1-1-10-2\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\22-Oct-2015\0\\# op t freq am1 geom=connectivity integral=grid=ultrafine\\optfreq_cyclohex a_am1semi\\0,1\C,-4.8107573229,1.8376197411,0.0715017262\H,-5.82075880 76,1.6361412763,-0.3141677044\C,-3.8518792008,0.7512369823,0.035581493 6\H,-4.2216999437,-0.2427951105,-0.2552282333\C,-2.5643526798,0.967526 6307,0.3495028393\H,-1.819394813,0.1582652261,0.3220146082\C,-2.046077 8905,2.3099579908,0.7094823536\H,-1.4789497673,2.7068479401,-0.1786983 446\H,-1.3045344099,2.2104546774,1.5475334417\C,-4.4621323645,3.038930 3664,0.5597289125\H,-5.1766358008,3.8745782087,0.6021478985\C,-3.11418 13352,3.3134411198,1.1146954282\H,-2.784733222,4.3408768378,0.80171450 97\H,-3.2036131449,3.3304385357,2.2370741219\\Version=ES64L-G09RevD.01 \State=1-A\HF=0.0277113\RMSD=3.353e-09\RMSF=5.620e-06\Dipole=0.1202602 ,0.1041963,0.0589594\PG=C02 [X(C6H8)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 18.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 22 17:42:59 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------------- optfreq_cyclohexa_am1semi ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8107573229,1.8376197411,0.0715017262 H,0,-5.8207588076,1.6361412763,-0.3141677044 C,0,-3.8518792008,0.7512369823,0.0355814936 H,0,-4.2216999437,-0.2427951105,-0.2552282333 C,0,-2.5643526798,0.9675266307,0.3495028393 H,0,-1.819394813,0.1582652261,0.3220146082 C,0,-2.0460778905,2.3099579908,0.7094823536 H,0,-1.4789497673,2.7068479401,-0.1786983446 H,0,-1.3045344099,2.2104546774,1.5475334417 C,0,-4.4621323645,3.0389303664,0.5597289125 H,0,-5.1766358008,3.8745782087,0.6021478985 C,0,-3.1141813352,3.3134411198,1.1146954282 H,0,-2.784733222,4.3408768378,0.8017145097 H,0,-3.2036131449,3.3304385357,2.2370741219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3428 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3428 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1234 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1003 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4833 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4872 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.9957 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.5171 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.4872 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.5171 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.9957 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.6608 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 122.5156 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 115.7937 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 107.6697 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.3598 calculate D2E/DX2 analytically ! ! A12 A(5,7,12) 114.6138 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.6883 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 109.3521 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 108.8639 calculate D2E/DX2 analytically ! ! A16 A(1,10,11) 121.6608 calculate D2E/DX2 analytically ! ! A17 A(1,10,12) 122.5156 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 115.7937 calculate D2E/DX2 analytically ! ! A19 A(7,12,10) 114.6138 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 108.8639 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 109.3521 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 109.3598 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 107.6697 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6883 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -7.5248 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 172.5227 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 172.5227 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -7.4298 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,11) 0.4656 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 178.3906 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,11) -179.5841 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) -1.6591 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.5841 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -1.6591 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.4656 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 178.3906 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -103.8353 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 140.6097 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,12) 18.0674 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 74.2032 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -41.3519 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -163.8941 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,10) -24.9734 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) -147.7835 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) 96.0081 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,10) 96.0081 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -26.8021 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -143.0105 calculate D2E/DX2 analytically ! ! D25 D(9,7,12,10) -147.7835 calculate D2E/DX2 analytically ! ! D26 D(9,7,12,13) 89.4063 calculate D2E/DX2 analytically ! ! D27 D(9,7,12,14) -26.8021 calculate D2E/DX2 analytically ! ! D28 D(1,10,12,7) 18.0674 calculate D2E/DX2 analytically ! ! D29 D(1,10,12,13) 140.6097 calculate D2E/DX2 analytically ! ! D30 D(1,10,12,14) -103.8353 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,7) -163.8941 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,13) -41.3519 calculate D2E/DX2 analytically ! ! D33 D(11,10,12,14) 74.2032 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810757 1.837620 0.071502 2 1 0 -5.820759 1.636141 -0.314168 3 6 0 -3.851879 0.751237 0.035581 4 1 0 -4.221700 -0.242795 -0.255228 5 6 0 -2.564353 0.967527 0.349503 6 1 0 -1.819395 0.158265 0.322015 7 6 0 -2.046078 2.309958 0.709482 8 1 0 -1.478950 2.706848 -0.178698 9 1 0 -1.304534 2.210455 1.547533 10 6 0 -4.462132 3.038930 0.559729 11 1 0 -5.176636 3.874578 0.602148 12 6 0 -3.114181 3.313441 1.114695 13 1 0 -2.784733 4.340877 0.801715 14 1 0 -3.203613 3.330439 2.237074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099744 0.000000 3 C 1.449471 2.186748 0.000000 4 H 2.186748 2.467968 1.099744 0.000000 5 C 2.425011 3.389939 1.342778 2.139481 0.000000 6 H 3.439657 4.312744 2.136505 2.503024 1.100283 7 C 2.876382 3.968640 2.478845 3.490064 1.483346 8 H 3.452405 4.473932 3.082389 4.028515 2.117152 9 H 3.822470 4.918541 3.302163 4.216425 2.137122 10 C 1.342778 2.139481 2.425011 3.389939 2.817175 11 H 2.136505 2.503024 3.439657 4.312744 3.916478 12 C 2.478845 3.490064 2.876382 3.968640 2.528072 13 H 3.302163 4.216425 3.822470 4.918541 3.410653 14 H 3.082389 4.028515 3.452405 4.473932 3.091105 6 7 8 9 10 6 H 0.000000 7 C 2.198021 0.000000 8 H 2.619521 1.126064 0.000000 9 H 2.445089 1.123440 1.804634 0.000000 10 C 3.916478 2.528072 3.091105 3.410653 0.000000 11 H 5.016027 3.501421 3.955527 4.319286 1.100283 12 C 3.501421 1.520533 2.171360 2.163042 1.483346 13 H 4.319286 2.163042 2.310050 2.699247 2.137122 14 H 3.955527 2.171360 3.033032 2.310050 2.117152 11 12 13 14 11 H 0.000000 12 C 2.198021 0.000000 13 H 2.445089 1.123440 0.000000 14 H 2.619521 1.126064 1.804634 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 1 0 1.233979 0.003644 2.245727 3 6 0 -0.723867 0.035461 1.272231 4 1 0 -1.233979 -0.003644 2.245727 5 6 0 -1.401240 0.143683 0.117889 6 1 0 -2.499563 0.205705 0.096402 7 6 0 -0.723867 0.232425 -1.198776 8 1 0 -0.771119 1.305832 -1.535802 9 1 0 -1.298329 -0.368546 -1.954385 10 6 0 1.401240 -0.143683 0.117889 11 1 0 2.499563 -0.205705 0.096402 12 6 0 0.723867 -0.232425 -1.198776 13 1 0 1.298329 0.368546 -1.954385 14 1 0 0.771119 -1.305832 -1.535802 --------------------------------------------------------------------- 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 131.7332234779 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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. SCF Done: E(RAM1) = 0.277112874280E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.33D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.47D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.46D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.05D-05 Max=3.44D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.43D-06 Max=3.49D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.70D-07 Max=3.73D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 8 RMS=7.28D-08 Max=3.09D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.36D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.140047 2 H 0.127273 3 C -0.140047 4 H 0.127273 5 C -0.154915 6 H 0.122766 7 C -0.129151 8 H 0.087821 9 H 0.086253 10 C -0.154915 11 H 0.122766 12 C -0.129151 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 3 C -0.012773 5 C -0.032150 7 C 0.044923 10 C -0.032150 12 C 0.044923 APT charges: 1 1 C -0.120941 2 H 0.109508 3 C -0.120941 4 H 0.109508 5 C -0.110699 6 H 0.102475 7 C -0.043827 8 H 0.029941 9 H 0.033542 10 C -0.110699 11 H 0.102475 12 C -0.043827 13 H 0.033542 14 H 0.029941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011434 3 C -0.011434 5 C -0.008224 7 C 0.019656 10 C -0.008224 12 C 0.019656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234779D+02 E-N=-2.214851797413D+02 KE=-2.018625442963D+01 Symmetry A KE=-1.162023761356D+01 Symmetry B KE=-8.566016816075D+00 Exact polarizability: 62.038 -4.703 24.344 0.000 0.000 64.544 Approx polarizability: 41.617 -2.821 16.155 0.000 0.000 48.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3000 -0.2434 -0.1046 0.0521 0.8643 2.9073 Low frequencies --- 99.8984 276.8500 457.6212 Diagonal vibrational polarizability: 0.3896811 4.5202884 0.4741001 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 99.8983 276.8500 457.6212 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0099 0.0940 0.2389 IR Inten -- 0.0715 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.01 0.00 0.12 -0.01 0.01 0.17 -0.01 2 1 -0.01 -0.21 0.02 0.02 0.18 -0.02 0.02 0.57 -0.03 3 6 0.01 0.08 0.01 0.00 0.12 0.01 -0.01 -0.17 -0.01 4 1 0.01 0.21 0.02 0.02 0.18 0.02 -0.02 -0.57 -0.03 5 6 0.01 0.06 0.01 -0.02 -0.18 0.00 0.01 0.12 0.01 6 1 0.01 0.17 0.03 -0.04 -0.49 -0.03 0.01 0.19 0.02 7 6 -0.04 -0.13 -0.02 0.01 0.05 0.03 0.00 0.00 0.00 8 1 -0.26 -0.22 -0.28 0.05 0.14 0.28 -0.04 -0.07 -0.21 9 1 0.02 -0.42 0.15 0.03 0.25 -0.14 -0.03 -0.16 0.14 10 6 -0.01 -0.06 0.01 -0.02 -0.18 0.00 -0.01 -0.12 0.01 11 1 -0.01 -0.17 0.03 -0.04 -0.49 0.03 -0.01 -0.19 0.02 12 6 0.04 0.13 -0.02 0.01 0.05 -0.03 0.00 0.00 0.00 13 1 -0.02 0.42 0.15 0.03 0.25 0.14 0.03 0.16 0.14 14 1 0.26 0.22 -0.28 0.05 0.14 -0.28 0.04 0.07 -0.21 4 5 6 B A B Frequencies -- 544.8274 601.0772 721.6911 Red. masses -- 3.6873 5.9189 1.2080 Frc consts -- 0.6449 1.2600 0.3707 IR Inten -- 4.0354 0.1194 56.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.02 0.01 0.22 0.04 -0.03 0.05 2 1 0.03 -0.12 0.20 0.23 0.02 0.08 0.02 0.34 0.04 3 6 0.14 0.00 -0.15 0.02 -0.01 0.22 0.04 -0.03 -0.05 4 1 0.03 -0.12 -0.20 -0.23 -0.02 0.08 0.02 0.34 -0.04 5 6 0.05 -0.03 -0.11 0.37 -0.04 -0.01 -0.01 -0.02 -0.03 6 1 0.02 -0.27 0.08 0.34 -0.17 -0.06 0.01 0.41 0.07 7 6 -0.16 0.07 -0.18 0.04 0.03 -0.19 -0.04 -0.04 -0.02 8 1 -0.30 0.00 -0.35 -0.01 0.02 -0.20 0.14 0.07 0.25 9 1 -0.05 -0.11 -0.12 -0.15 0.04 -0.06 -0.06 0.25 -0.21 10 6 0.05 -0.03 0.11 -0.37 0.04 -0.01 -0.01 -0.02 0.03 11 1 0.02 -0.27 -0.08 -0.34 0.17 -0.06 0.01 0.41 -0.07 12 6 -0.16 0.07 0.18 -0.04 -0.03 -0.19 -0.04 -0.04 0.02 13 1 -0.05 -0.11 0.12 0.15 -0.04 -0.06 -0.06 0.25 0.21 14 1 -0.30 0.00 0.35 0.01 -0.02 -0.20 0.14 0.07 -0.25 7 8 9 B A B Frequencies -- 828.2818 836.2447 967.6326 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3063 0.2189 0.2241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.04 0.00 0.07 0.01 0.00 0.08 0.00 2 1 0.00 0.50 -0.08 0.00 -0.16 0.02 -0.01 -0.42 0.02 3 6 -0.03 -0.05 0.04 0.00 -0.07 0.01 0.00 0.08 0.00 4 1 0.00 0.50 0.08 0.00 0.16 0.02 -0.01 -0.42 -0.02 5 6 0.03 -0.07 0.00 0.01 -0.05 0.00 -0.01 -0.10 -0.01 6 1 0.04 0.15 -0.03 0.05 0.62 0.05 0.03 0.50 0.02 7 6 0.01 0.07 -0.01 -0.01 -0.05 -0.01 0.01 0.02 0.01 8 1 -0.31 -0.01 -0.18 0.00 0.03 0.20 -0.19 0.01 0.02 9 1 0.13 -0.21 0.11 0.02 0.11 -0.14 0.10 -0.07 0.00 10 6 0.03 -0.07 0.00 -0.01 0.05 0.00 -0.01 -0.10 0.01 11 1 0.04 0.15 0.03 -0.05 -0.62 0.05 0.03 0.50 -0.02 12 6 0.01 0.07 0.01 0.01 0.05 -0.01 0.01 0.02 -0.01 13 1 0.13 -0.21 -0.11 -0.02 -0.11 -0.14 0.10 -0.07 0.00 14 1 -0.31 -0.01 0.18 0.00 -0.03 0.20 -0.19 0.01 -0.02 10 11 12 B A A Frequencies -- 973.5257 982.6794 1042.3259 Red. masses -- 4.2460 1.5341 2.1875 Frc consts -- 2.3709 0.8728 1.4002 IR Inten -- 0.9541 0.1628 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.21 0.01 0.14 -0.01 0.01 -0.04 -0.03 2 1 0.14 0.15 0.17 -0.04 -0.63 0.04 0.12 0.09 -0.10 3 6 0.12 -0.02 -0.21 -0.01 -0.14 -0.01 -0.01 0.04 -0.03 4 1 0.14 0.15 -0.17 0.04 0.63 0.04 -0.12 -0.09 -0.10 5 6 -0.23 0.01 0.00 0.01 0.03 0.00 0.06 -0.08 -0.07 6 1 -0.22 -0.02 0.08 0.00 -0.15 -0.04 0.08 0.25 -0.38 7 6 0.10 0.03 0.16 0.02 0.05 0.02 0.14 0.04 0.13 8 1 -0.08 -0.05 -0.01 0.01 -0.02 -0.17 0.02 -0.05 -0.15 9 1 0.23 -0.29 0.28 -0.01 -0.09 0.14 0.21 -0.25 0.26 10 6 -0.23 0.01 0.00 -0.01 -0.03 0.00 -0.06 0.08 -0.07 11 1 -0.22 -0.02 -0.08 0.00 0.15 -0.04 -0.08 -0.25 -0.38 12 6 0.10 0.03 -0.16 -0.02 -0.05 0.02 -0.14 -0.04 0.13 13 1 0.23 -0.29 -0.28 0.01 0.09 0.14 -0.21 0.25 0.26 14 1 -0.08 -0.05 0.01 -0.01 0.02 -0.17 -0.02 0.05 -0.15 13 14 15 A B A Frequencies -- 1076.4003 1098.9559 1156.4238 Red. masses -- 1.9311 1.5015 2.2753 Frc consts -- 1.3183 1.0684 1.7927 IR Inten -- 1.0197 1.8347 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.01 -0.01 -0.05 0.14 0.00 0.12 2 1 -0.13 0.05 0.06 0.37 -0.04 -0.24 0.24 -0.02 0.07 3 6 0.02 0.04 0.00 0.01 -0.01 0.05 -0.14 0.00 0.12 4 1 0.13 -0.05 0.06 0.37 -0.04 0.24 -0.24 0.02 0.07 5 6 -0.05 -0.11 0.03 -0.09 0.01 0.04 -0.13 -0.01 0.02 6 1 -0.03 0.26 0.30 -0.08 -0.01 0.11 -0.11 0.08 -0.56 7 6 -0.05 0.14 -0.05 0.02 0.01 -0.10 -0.01 0.02 -0.07 8 1 -0.05 0.00 -0.39 0.11 -0.01 -0.14 0.04 -0.02 -0.19 9 1 -0.23 -0.07 0.25 0.35 -0.01 -0.32 -0.01 0.05 -0.11 10 6 0.05 0.11 0.03 -0.09 0.01 -0.04 0.13 0.01 0.02 11 1 0.03 -0.26 0.30 -0.08 -0.01 -0.11 0.11 -0.08 -0.56 12 6 0.05 -0.14 -0.05 0.02 0.01 0.10 0.01 -0.02 -0.07 13 1 0.23 0.07 0.25 0.35 -0.01 0.32 0.01 -0.05 -0.11 14 1 0.05 0.00 -0.39 0.11 -0.01 0.14 -0.04 0.02 -0.19 16 17 18 B A A Frequencies -- 1171.9955 1180.9727 1202.9375 Red. masses -- 1.1391 1.1529 1.0642 Frc consts -- 0.9218 0.9473 0.9074 IR Inten -- 3.2888 0.6178 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.00 2 1 -0.06 -0.02 0.04 0.09 -0.01 -0.03 0.58 -0.05 -0.30 3 6 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 4 1 -0.06 -0.02 -0.04 -0.09 0.01 -0.03 -0.58 0.05 -0.30 5 6 0.02 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 6 1 0.01 -0.10 -0.06 -0.01 0.00 0.12 -0.01 -0.01 0.21 7 6 0.00 -0.04 0.01 -0.01 0.08 -0.01 -0.04 0.00 0.02 8 1 -0.46 0.05 0.34 -0.43 0.07 0.04 0.04 0.00 0.02 9 1 0.30 -0.03 -0.22 0.46 -0.11 -0.23 -0.11 0.01 0.08 10 6 0.02 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 11 1 0.01 -0.10 0.06 0.01 0.00 0.12 0.01 0.01 0.21 12 6 0.00 -0.04 -0.01 0.01 -0.08 -0.01 0.04 0.00 0.02 13 1 0.30 -0.03 0.22 -0.46 0.11 -0.23 0.11 -0.01 0.08 14 1 -0.46 0.05 -0.34 0.43 -0.07 0.04 -0.04 0.00 0.02 19 20 21 B A B Frequencies -- 1222.9975 1246.3218 1345.3031 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1511 0.4623 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.06 0.00 0.03 2 1 -0.33 0.02 0.15 0.01 0.00 0.01 0.38 -0.03 -0.20 3 6 -0.01 0.00 0.01 0.00 0.00 0.02 -0.06 0.00 -0.03 4 1 -0.33 0.02 -0.15 -0.01 0.00 0.01 0.38 -0.03 0.20 5 6 0.01 0.00 0.02 -0.02 -0.01 0.00 0.02 0.01 -0.07 6 1 -0.01 -0.04 0.58 -0.02 0.00 0.26 0.01 -0.04 0.39 7 6 0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.01 -0.02 8 1 0.08 -0.01 -0.04 0.42 -0.10 -0.30 -0.18 0.05 0.19 9 1 0.14 -0.04 -0.06 0.31 -0.01 -0.23 -0.22 -0.02 0.18 10 6 0.01 0.00 -0.02 0.02 0.01 0.00 0.02 0.01 0.07 11 1 -0.01 -0.04 -0.58 0.02 0.00 0.26 0.01 -0.04 -0.39 12 6 0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.01 0.02 13 1 0.14 -0.04 0.06 -0.31 0.01 -0.23 -0.22 -0.02 -0.18 14 1 0.08 -0.01 0.04 -0.42 0.10 -0.30 -0.18 0.05 -0.19 22 23 24 B A A Frequencies -- 1383.2861 1389.6769 1427.8059 Red. masses -- 1.1226 1.1473 2.8365 Frc consts -- 1.2656 1.3055 3.4069 IR Inten -- 0.2490 2.6995 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.00 0.01 0.07 0.00 0.02 2 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 0.01 0.05 3 6 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.07 0.00 0.02 4 1 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.01 0.05 5 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.01 -0.01 6 1 -0.01 -0.01 0.05 -0.02 0.00 0.08 -0.07 -0.04 0.44 7 6 0.05 -0.02 0.05 0.00 0.02 -0.07 0.26 -0.05 -0.07 8 1 -0.29 -0.15 -0.37 0.27 0.14 0.37 -0.34 -0.01 0.08 9 1 -0.15 0.43 -0.20 0.12 -0.44 0.23 -0.24 0.13 0.13 10 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.07 -0.01 -0.01 11 1 -0.01 -0.01 -0.05 0.02 0.00 0.08 0.07 0.04 0.44 12 6 0.05 -0.02 -0.05 0.00 -0.02 -0.07 -0.26 0.05 -0.07 13 1 -0.15 0.43 0.20 -0.12 0.44 0.23 0.24 -0.13 0.13 14 1 -0.29 -0.15 0.37 -0.27 -0.14 0.37 0.34 0.01 0.08 25 26 27 B A A Frequencies -- 1456.5759 1494.9742 1844.9421 Red. masses -- 2.4875 4.2664 9.7803 Frc consts -- 3.1094 5.6180 19.6140 IR Inten -- 2.4445 0.9915 2.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.27 -0.01 0.03 -0.34 0.04 0.31 2 1 0.27 -0.02 -0.12 -0.29 0.02 0.30 -0.01 0.02 0.18 3 6 -0.06 0.00 -0.04 -0.27 0.01 0.03 0.34 -0.04 0.31 4 1 0.27 -0.02 0.12 0.29 -0.02 0.30 0.01 -0.02 0.18 5 6 0.09 0.00 -0.09 0.07 0.01 -0.21 -0.16 0.04 -0.39 6 1 0.07 0.00 0.07 0.03 -0.03 0.41 -0.18 0.00 0.01 7 6 -0.12 0.01 0.18 -0.10 0.00 0.12 -0.01 0.00 0.05 8 1 0.26 -0.08 -0.20 -0.03 -0.02 -0.02 -0.05 0.03 0.07 9 1 0.41 -0.05 -0.21 -0.06 0.07 0.02 -0.12 -0.02 0.10 10 6 0.09 0.00 0.09 -0.07 -0.01 -0.21 0.16 -0.04 -0.39 11 1 0.07 0.00 -0.07 -0.03 0.03 0.41 0.18 0.00 0.01 12 6 -0.12 0.01 -0.18 0.10 0.00 0.12 0.01 0.00 0.05 13 1 0.41 -0.05 0.21 0.06 -0.07 0.02 0.12 0.02 0.10 14 1 0.26 -0.08 0.20 0.03 0.02 -0.02 0.05 -0.03 0.07 28 29 30 B A B Frequencies -- 1856.1740 2984.9769 3006.9327 Red. masses -- 9.0677 1.0849 1.0933 Frc consts -- 18.4071 5.6952 5.8240 IR Inten -- 2.8542 0.0002 2.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.03 0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.26 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 0.03 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.26 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 -0.04 0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 0.00 -0.08 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.01 0.00 -0.07 -0.01 -0.06 -0.01 0.02 0.06 0.01 8 1 0.03 -0.02 -0.05 -0.03 0.54 -0.19 0.03 -0.52 0.18 9 1 0.06 0.05 -0.08 0.21 0.20 0.29 -0.23 -0.21 -0.30 10 6 0.15 -0.04 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.19 0.00 0.08 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.01 0.00 0.07 0.01 0.06 -0.01 0.02 0.06 -0.01 13 1 0.06 0.05 0.08 -0.21 -0.20 0.29 -0.23 -0.21 0.30 14 1 0.03 -0.02 0.05 0.03 -0.54 -0.19 0.03 -0.52 -0.18 31 32 33 A B B Frequencies -- 3074.8648 3075.9657 3178.4387 Red. masses -- 1.0481 1.0512 1.0759 Frc consts -- 5.8388 5.8598 6.4040 IR Inten -- 2.9448 0.8766 30.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 2 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.18 -0.01 -0.34 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 4 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.18 -0.01 0.34 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.59 -0.03 0.01 7 6 0.02 0.00 0.04 -0.03 0.01 -0.04 0.00 0.00 0.00 8 1 -0.01 0.40 -0.11 0.01 -0.42 0.12 0.00 0.00 0.00 9 1 -0.29 -0.32 -0.38 0.28 0.31 0.37 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.59 -0.03 -0.01 12 6 -0.02 0.00 0.04 -0.03 0.01 0.04 0.00 0.00 0.00 13 1 0.29 0.32 -0.38 0.28 0.31 -0.37 0.00 0.00 -0.01 14 1 0.01 -0.40 -0.11 0.01 -0.42 -0.12 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3179.7210 3189.4561 3198.0886 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4029 6.4796 6.5578 IR Inten -- 22.5370 20.1656 27.4138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.05 2 1 0.15 0.01 0.28 0.27 0.02 0.53 0.29 0.02 0.56 3 6 0.01 0.00 -0.02 -0.02 0.00 0.04 0.02 0.00 -0.05 4 1 -0.15 -0.01 0.28 0.27 0.02 -0.53 -0.29 -0.02 0.56 5 6 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 6 1 0.63 -0.03 0.01 0.38 -0.02 0.01 -0.31 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 10 6 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 11 1 -0.63 0.03 0.01 0.38 -0.02 -0.01 0.31 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.50661 358.33456 679.54164 X 0.00000 0.99154 0.12982 Y 0.00000 -0.12982 0.99154 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12746 Rotational constants (GHZ): 5.14895 5.03647 2.65582 Zero-point vibrational energy 327638.3 (Joules/Mol) 78.30743 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.73 398.32 658.41 783.88 864.82 (Kelvin) 1038.35 1191.71 1203.17 1392.21 1400.68 1413.85 1499.67 1548.70 1581.15 1663.83 1686.24 1699.15 1730.76 1759.62 1793.18 1935.59 1990.24 1999.43 2054.29 2095.69 2150.93 2654.46 2670.62 4294.71 4326.30 4424.04 4425.62 4573.06 4574.90 4588.91 4601.33 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096777 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.168 71.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.314 Vibration 1 0.604 1.949 3.456 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.305953D-44 -44.514345 -102.498068 Total V=0 0.767944D+13 12.885330 29.669568 Vib (Bot) 0.207796D-56 -56.682362 -130.515962 Vib (Bot) 1 0.205441D+01 0.312686 0.719987 Vib (Bot) 2 0.695611D+00 -0.157634 -0.362965 Vib (Bot) 3 0.372409D+00 -0.428980 -0.987762 Vib (Bot) 4 0.289469D+00 -0.538398 -1.239707 Vib (Bot) 5 0.248145D+00 -0.605294 -1.393742 Vib (V=0) 0.521570D+01 0.717313 1.651674 Vib (V=0) 1 0.261438D+01 0.417368 0.961025 Vib (V=0) 2 0.135666D+01 0.132473 0.305029 Vib (V=0) 3 0.112345D+01 0.050553 0.116403 Vib (V=0) 4 0.107775D+01 0.032517 0.074873 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522898D+05 4.718417 10.864556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004272 0.000007890 0.000007603 2 1 0.000002353 -0.000000853 -0.000001132 3 6 0.000010592 -0.000002414 -0.000004504 4 1 -0.000001290 0.000001774 0.000001653 5 6 0.000004080 -0.000005312 0.000003369 6 1 -0.000001484 0.000005282 -0.000001245 7 6 -0.000000254 -0.000011388 0.000009929 8 1 0.000007484 0.000000856 -0.000005476 9 1 -0.000005826 -0.000001234 -0.000008882 10 6 -0.000002946 0.000006295 -0.000002813 11 1 0.000003977 -0.000003122 0.000002467 12 6 -0.000005023 0.000006816 -0.000012516 13 1 -0.000005474 -0.000008557 0.000003342 14 1 -0.000001918 0.000003966 0.000008205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012516 RMS 0.000005619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04102 Eigenvalues --- 0.04377 0.08614 0.08798 0.08938 0.10580 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31565 0.31686 0.32066 Eigenvalues --- 0.33178 0.35414 0.35656 0.36376 0.36814 Eigenvalues --- 0.40680 0.44333 0.46918 0.50521 0.72844 Eigenvalues --- 0.79639 Angle between quadratic step and forces= 83.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042743 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.64D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R2 2.73910 0.00001 0.00000 0.00001 0.00001 2.73911 R3 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R4 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R7 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R8 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R9 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R10 2.87339 0.00001 0.00000 0.00002 0.00002 2.87341 R11 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R12 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R13 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R14 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 A1 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A2 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A3 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A4 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A5 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A6 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A7 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A8 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A9 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A10 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A11 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A12 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A13 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 A14 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A15 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A16 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A17 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A18 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A19 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A20 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A21 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A22 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A23 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A24 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 D1 -0.13133 0.00000 0.00000 0.00023 0.00023 -0.13110 D2 3.01109 0.00000 0.00000 0.00028 0.00028 3.01137 D3 3.01109 0.00000 0.00000 0.00028 0.00028 3.01137 D4 -0.12967 0.00000 0.00000 0.00032 0.00032 -0.12935 D5 0.00813 0.00000 0.00000 0.00006 0.00006 0.00819 D6 3.11350 0.00000 0.00000 0.00006 0.00006 3.11356 D7 -3.13433 0.00000 0.00000 0.00002 0.00002 -3.13432 D8 -0.02896 0.00000 0.00000 0.00001 0.00001 -0.02894 D9 -3.13433 0.00000 0.00000 0.00002 0.00002 -3.13432 D10 -0.02896 0.00000 0.00000 0.00001 0.00001 -0.02894 D11 0.00813 0.00000 0.00000 0.00006 0.00006 0.00819 D12 3.11350 0.00000 0.00000 0.00006 0.00006 3.11356 D13 -1.81227 0.00000 0.00000 -0.00070 -0.00070 -1.81296 D14 2.45410 0.00000 0.00000 -0.00060 -0.00060 2.45351 D15 0.31534 0.00000 0.00000 -0.00063 -0.00063 0.31471 D16 1.29509 0.00000 0.00000 -0.00070 -0.00070 1.29439 D17 -0.72173 0.00000 0.00000 -0.00060 -0.00060 -0.72232 D18 -2.86049 0.00000 0.00000 -0.00063 -0.00063 -2.86112 D19 -0.43587 0.00000 0.00000 0.00088 0.00088 -0.43498 D20 -2.57931 0.00000 0.00000 0.00089 0.00089 -2.57842 D21 1.67566 0.00000 0.00000 0.00094 0.00094 1.67660 D22 1.67566 0.00000 0.00000 0.00094 0.00094 1.67660 D23 -0.46778 0.00000 0.00000 0.00095 0.00095 -0.46683 D24 -2.49600 0.00000 0.00000 0.00101 0.00101 -2.49500 D25 -2.57931 0.00000 0.00000 0.00089 0.00089 -2.57842 D26 1.56043 0.00000 0.00000 0.00090 0.00090 1.56134 D27 -0.46778 0.00000 0.00000 0.00095 0.00095 -0.46683 D28 0.31534 0.00000 0.00000 -0.00063 -0.00063 0.31471 D29 2.45410 0.00000 0.00000 -0.00060 -0.00060 2.45351 D30 -1.81227 0.00000 0.00000 -0.00070 -0.00070 -1.81296 D31 -2.86049 0.00000 0.00000 -0.00063 -0.00063 -2.86112 D32 -0.72173 0.00000 0.00000 -0.00060 -0.00060 -0.72232 D33 1.29509 0.00000 0.00000 -0.00070 -0.00070 1.29439 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-5.943890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3428 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4833 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1261 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1234 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5205 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1003 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4833 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4872 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.9957 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.5171 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.4872 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.9957 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.6608 -DE/DX = 0.0 ! ! A8 A(3,5,7) 122.5156 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.7937 -DE/DX = 0.0 ! ! A10 A(5,7,8) 107.6697 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.3598 -DE/DX = 0.0 ! ! A12 A(5,7,12) 114.6138 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6883 -DE/DX = 0.0 ! ! A14 A(8,7,12) 109.3521 -DE/DX = 0.0 ! ! A15 A(9,7,12) 108.8639 -DE/DX = 0.0 ! ! A16 A(1,10,11) 121.6608 -DE/DX = 0.0 ! ! A17 A(1,10,12) 122.5156 -DE/DX = 0.0 ! ! A18 A(11,10,12) 115.7937 -DE/DX = 0.0 ! ! A19 A(7,12,10) 114.6138 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.8639 -DE/DX = 0.0 ! ! A21 A(7,12,14) 109.3521 -DE/DX = 0.0 ! ! A22 A(10,12,13) 109.3598 -DE/DX = 0.0 ! ! A23 A(10,12,14) 107.6697 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -7.5248 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 172.5227 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 172.5227 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -7.4298 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 0.4656 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 178.3906 -DE/DX = 0.0 ! ! D7 D(3,1,10,11) -179.5841 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) -1.6591 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.5841 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -1.6591 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.4656 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 178.3906 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -103.8353 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 140.6097 -DE/DX = 0.0 ! ! D15 D(3,5,7,12) 18.0674 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 74.2032 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -41.3519 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -163.8941 -DE/DX = 0.0 ! ! D19 D(5,7,12,10) -24.9734 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -147.7835 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 96.0081 -DE/DX = 0.0 ! ! D22 D(8,7,12,10) 96.0081 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -26.8021 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -143.0105 -DE/DX = 0.0 ! ! D25 D(9,7,12,10) -147.7835 -DE/DX = 0.0 ! ! D26 D(9,7,12,13) 89.4063 -DE/DX = 0.0 ! ! D27 D(9,7,12,14) -26.8021 -DE/DX = 0.0 ! ! D28 D(1,10,12,7) 18.0674 -DE/DX = 0.0 ! ! D29 D(1,10,12,13) 140.6097 -DE/DX = 0.0 ! ! D30 D(1,10,12,14) -103.8353 -DE/DX = 0.0 ! ! D31 D(11,10,12,7) -163.8941 -DE/DX = 0.0 ! ! D32 D(11,10,12,13) -41.3519 -DE/DX = 0.0 ! ! 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 22 17:43:13 2015.