Entering Link 1 = C:\G09W\l1.exe PID= 4760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexa_1_3_diene_AM1_opt_freq.chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- Cyclohexa-1,3-diene AM1 optimisation frequency ---------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 5.61506 1.00176 2.0021 C 6.02699 -0.37192 2.56623 H 4.76122 0.88998 1.36699 H 6.43318 1.39858 1.43808 H 6.157 -1.05129 1.74987 H 6.94573 -0.27948 3.10684 C 4.31241 -0.03164 4.35187 H 3.63168 -0.39607 5.09261 C 4.57709 1.48179 4.22388 H 4.22894 2.15285 4.98109 C 4.95514 -0.90121 3.53436 H 4.73538 -1.94748 3.57823 C 5.23848 1.96271 3.14274 H 5.4758 3.00374 3.07329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.5383 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,11) 1.5383 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5417 estimate D2E/DX2 ! ! R10 R(7,11) 1.3556 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.3556 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.722 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6117 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.5385 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6334 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.0614 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.2656 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.6117 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.722 estimate D2E/DX2 ! ! A9 A(1,2,11) 110.5385 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.6334 estimate D2E/DX2 ! ! A11 A(5,2,11) 110.2656 estimate D2E/DX2 ! ! A12 A(6,2,11) 108.0614 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.0688 estimate D2E/DX2 ! ! A14 A(8,7,11) 120.0436 estimate D2E/DX2 ! ! A15 A(9,7,11) 119.8834 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0688 estimate D2E/DX2 ! ! A17 A(7,9,13) 119.8834 estimate D2E/DX2 ! ! A18 A(10,9,13) 120.0436 estimate D2E/DX2 ! ! A19 A(2,11,7) 119.2886 estimate D2E/DX2 ! ! A20 A(2,11,12) 120.3553 estimate D2E/DX2 ! ! A21 A(7,11,12) 120.3409 estimate D2E/DX2 ! ! A22 A(1,13,9) 119.2886 estimate D2E/DX2 ! ! A23 A(1,13,14) 120.3553 estimate D2E/DX2 ! ! A24 A(9,13,14) 120.3409 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 53.5574 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 173.3829 estimate D2E/DX2 ! ! D3 D(3,1,2,11) -67.5379 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -66.2681 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 53.5574 estimate D2E/DX2 ! ! D6 D(4,1,2,11) 172.6366 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 172.6366 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -67.5379 estimate D2E/DX2 ! ! D9 D(13,1,2,11) 51.5413 estimate D2E/DX2 ! ! D10 D(2,1,13,9) -37.3331 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 144.0834 estimate D2E/DX2 ! ! D12 D(3,1,13,9) 82.7473 estimate D2E/DX2 ! ! D13 D(3,1,13,14) -95.8362 estimate D2E/DX2 ! ! D14 D(4,1,13,9) -157.4415 estimate D2E/DX2 ! ! D15 D(4,1,13,14) 23.975 estimate D2E/DX2 ! ! D16 D(1,2,11,7) -37.3331 estimate D2E/DX2 ! ! D17 D(1,2,11,12) 144.0834 estimate D2E/DX2 ! ! D18 D(5,2,11,7) -157.4415 estimate D2E/DX2 ! ! D19 D(5,2,11,12) 23.975 estimate D2E/DX2 ! ! D20 D(6,2,11,7) 82.7473 estimate D2E/DX2 ! ! D21 D(6,2,11,12) -95.8362 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 11.3396 estimate D2E/DX2 ! ! D23 D(8,7,9,13) -167.9138 estimate D2E/DX2 ! ! D24 D(11,7,9,10) -167.9138 estimate D2E/DX2 ! ! D25 D(11,7,9,13) 12.8327 estimate D2E/DX2 ! ! D26 D(8,7,11,2) -174.2995 estimate D2E/DX2 ! ! D27 D(8,7,11,12) 4.2843 estimate D2E/DX2 ! ! D28 D(9,7,11,2) 4.9542 estimate D2E/DX2 ! ! D29 D(9,7,11,12) -176.4621 estimate D2E/DX2 ! ! D30 D(7,9,13,1) 4.9542 estimate D2E/DX2 ! ! D31 D(7,9,13,14) -176.4621 estimate D2E/DX2 ! ! D32 D(10,9,13,1) -174.2995 estimate D2E/DX2 ! ! D33 D(10,9,13,14) 4.2843 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 5.615060 1.001762 2.002103 2 6 0 6.026987 -0.371920 2.566229 3 1 0 4.761220 0.889982 1.366995 4 1 0 6.433181 1.398576 1.438084 5 1 0 6.156998 -1.051295 1.749866 6 1 0 6.945733 -0.279484 3.106841 7 6 0 4.312414 -0.031639 4.351874 8 1 0 3.631677 -0.396074 5.092607 9 6 0 4.577089 1.481789 4.223875 10 1 0 4.228944 2.152850 4.981088 11 6 0 4.955136 -0.901205 3.534355 12 1 0 4.735382 -1.947476 3.578232 13 6 0 5.238482 1.962705 3.142739 14 1 0 5.475798 3.003742 3.073294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541079 0.000000 3 H 1.070000 2.152377 0.000000 4 H 1.070000 2.138308 1.749050 0.000000 5 H 2.138308 1.070000 2.421434 2.485025 0.000000 6 H 2.152377 1.070000 3.027674 2.421434 1.749050 7 C 2.878581 2.498816 3.155997 3.877285 3.348527 8 H 3.929245 3.481476 4.099999 4.942138 4.240338 9 C 2.498816 2.878581 2.923338 3.348527 3.877285 10 H 3.481476 3.929245 3.865207 4.240338 4.942138 11 C 2.530727 1.538270 2.818405 3.444991 2.156710 12 H 3.457748 2.274812 3.597417 4.319585 2.483355 13 C 1.538270 2.530727 2.128798 2.156710 3.444991 14 H 2.274812 3.457748 2.808925 2.483355 4.319585 6 7 8 9 10 6 H 0.000000 7 C 2.923338 0.000000 8 H 3.865207 1.070000 0.000000 9 C 3.155997 1.541719 2.274833 0.000000 10 H 4.099999 2.274833 2.620339 1.070000 0.000000 11 C 2.128798 1.355572 2.105908 2.509386 3.456536 12 H 2.808925 2.108994 2.432764 3.493103 4.363159 13 C 2.818405 2.509386 3.456536 1.355572 2.105908 14 H 3.597417 3.493103 4.363159 2.108994 2.432764 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.904416 3.966394 0.000000 14 H 3.966394 5.031674 1.070000 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 0.353965 -0.684427 -1.197064 2 6 0 -0.353965 0.684427 -1.197064 3 1 0 1.413013 -0.543228 -1.255195 4 1 0 0.018506 -1.242375 -2.046217 5 1 0 -0.018506 1.242375 -2.046217 6 1 0 -1.413013 0.543228 -1.255195 7 6 0 0.045588 0.769511 1.268134 8 1 0 0.168618 1.299274 2.189608 9 6 0 -0.045588 -0.769511 1.268134 10 1 0 -0.168618 -1.299274 2.189608 11 6 0 -0.045588 1.451492 0.100159 12 1 0 0.073076 2.514775 0.084430 13 6 0 0.045588 -1.451492 0.100159 14 1 0 -0.073076 -2.514775 0.084430 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005137 4.9030831 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698810238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 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. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. 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) = 0.510118605929E-01 A.U. after 12 cycles Convg = 0.2138D-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 4.124327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.908560 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.166491 0.000000 14 H 0.000000 0.872161 Mulliken atomic charges: 1 1 C -0.124327 2 C -0.124327 3 H 0.091440 4 H 0.083916 5 H 0.083916 6 H 0.091440 7 C -0.140273 8 H 0.127896 9 C -0.140273 10 H 0.127896 11 C -0.166491 12 H 0.127839 13 C -0.166491 14 H 0.127839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051029 2 C 0.051029 7 C -0.012377 9 C -0.012377 11 C -0.038652 13 C -0.038652 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698810238D+02 E-N=-2.207552434850D+02 KE=-2.017325236296D+01 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 0.001324262 0.004115847 0.068560629 2 6 -0.063484836 0.014409146 0.021938684 3 1 -0.028843009 -0.003073806 -0.021276343 4 1 0.026272787 0.014441663 -0.017881136 5 1 0.003649460 -0.023359042 -0.025682534 6 1 0.030743728 0.002507357 0.018509094 7 6 0.033123595 0.052027764 -0.031734379 8 1 -0.014011242 0.001737634 0.013448672 9 6 0.006659083 -0.063883733 -0.026185050 10 1 -0.007250727 0.004598823 0.017506537 11 6 0.014796884 0.052325224 -0.005509488 12 1 0.002247949 -0.018763181 -0.002673943 13 6 -0.010293618 -0.053667280 -0.001046798 14 1 0.005065684 0.016583584 -0.007973945 ------------------------------------------------------------------- Cartesian Forces: Max 0.068560629 RMS 0.027407580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541903 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 0.08832 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=-4.31474549D-02 EMin= 4.85564277D-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)= 0.04082088 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051917 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 5.84D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R2 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R3 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R4 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R5 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R6 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R7 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R8 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R9 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R10 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R11 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R12 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R13 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R14 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 A1 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A2 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A3 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A4 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A5 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A6 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A7 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A8 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A9 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A10 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A11 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A12 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A13 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A14 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A15 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A16 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A17 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A18 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A19 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A20 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A21 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A22 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A23 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A24 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 D1 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D2 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D3 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D4 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D5 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D6 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D7 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D8 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D9 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D10 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D11 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D12 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D13 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D14 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D15 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D16 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D17 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D18 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D19 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D20 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D21 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D22 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D23 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D24 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D25 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D26 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D27 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D28 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D29 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D30 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D31 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D32 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D33 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.142514 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.606821 0.998144 2.025139 2 6 0 6.009856 -0.360742 2.580129 3 1 0 4.720316 0.888003 1.367852 4 1 0 6.449919 1.423185 1.445541 5 1 0 6.139354 -1.075634 1.743729 6 1 0 6.960729 -0.269784 3.143703 7 6 0 4.330399 0.012390 4.326209 8 1 0 3.624032 -0.320659 5.085410 9 6 0 4.585429 1.429915 4.211215 10 1 0 4.224344 2.081084 5.006111 11 6 0 4.967671 -0.850223 3.523563 12 1 0 4.762651 -1.919507 3.558217 13 6 0 5.234084 1.909298 3.141685 14 1 0 5.478496 2.966843 3.049680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522176 0.000000 3 H 1.109076 2.166078 0.000000 4 H 1.107884 2.159477 1.812176 0.000000 5 H 2.159477 1.107884 2.451699 2.535639 0.000000 6 H 2.166078 1.109076 3.084408 2.451699 1.812176 7 C 2.809962 2.451244 3.109761 3.844601 3.335464 8 H 3.877622 3.459797 4.059919 4.926994 4.250138 9 C 2.451244 2.809962 2.897685 3.335464 3.844601 10 H 3.459797 3.877622 3.860875 4.250138 4.926994 11 C 2.463788 1.488560 2.780235 3.418131 2.142770 12 H 3.402299 2.223045 3.561125 4.299287 2.428951 13 C 1.488560 2.463788 2.110328 2.142770 3.418131 14 H 2.223045 3.402299 2.779381 2.428951 4.299287 6 7 8 9 10 6 H 0.000000 7 C 2.897685 0.000000 8 H 3.860875 1.089157 0.000000 9 C 3.109761 1.444867 2.180140 0.000000 10 H 4.059919 2.180140 2.476900 1.089157 0.000000 11 C 2.110328 1.339573 2.127244 2.412054 3.367944 12 H 2.779381 2.123412 2.486983 3.417081 4.288461 13 C 2.780235 2.412054 3.367944 1.339573 2.127244 14 H 3.561125 3.417081 4.288461 2.123412 2.486983 11 12 13 14 11 C 0.000000 12 H 1.089313 0.000000 13 C 2.798529 3.880142 0.000000 14 H 3.880142 4.964621 1.089313 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 0.270687 -1.172492 2 6 0 -0.711325 -0.270687 -1.172492 3 1 0 0.692267 1.378100 -1.230140 4 1 0 1.260244 -0.138389 -2.043556 5 1 0 -1.260244 0.138389 -2.043556 6 1 0 -0.692267 -1.378100 -1.230140 7 6 0 -0.711325 0.126202 1.246408 8 1 0 -1.197569 0.315573 2.202424 9 6 0 0.711325 -0.126202 1.246408 10 1 0 1.197569 -0.315573 2.202424 11 6 0 -1.395204 0.106523 0.094723 12 1 0 -2.459428 0.336274 0.059443 13 6 0 1.395204 -0.106523 0.094723 14 1 0 2.459428 -0.336274 0.059443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120187 5.1381491 2.7768500 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018559097 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=4.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725866428E-01 A.U. after 14 cycles Convg = 0.5233D-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 0.008092348 0.001285958 0.012392151 2 6 -0.014533202 0.000633534 -0.003014939 3 1 -0.005762038 -0.000709362 -0.008048391 4 1 0.005012975 0.002927721 -0.005874873 5 1 0.002899677 -0.005285837 -0.005645123 6 1 0.009606254 -0.000436285 0.002451613 7 6 -0.001711664 -0.000886569 0.002638534 8 1 -0.006239627 -0.001577437 0.004492188 9 6 -0.001585183 0.001869090 0.002161332 10 1 -0.001433667 0.003864219 0.006679327 11 6 0.003226715 -0.001637511 -0.001084593 12 1 0.001633542 -0.006855404 -0.000068774 13 6 0.000073185 0.000654080 -0.003719717 14 1 0.000720684 0.006153801 -0.003358735 ------------------------------------------------------------------- Cartesian Forces: Max 0.014533202 RMS 0.004993422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011530160 RMS 0.003798463 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 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 --- 0.59619 RFO step: Lambda=-4.64708895D-03 EMin= 4.83276308D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604797 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131727 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042269 ClnCor: largest displacement from symmetrization is 1.60D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R2 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R3 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R4 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R5 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R6 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R7 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R8 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R9 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R10 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R11 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R12 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R13 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R14 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 A1 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A2 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A3 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A4 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A5 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A6 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A7 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A8 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A9 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A10 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A11 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A12 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A13 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A14 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A15 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A16 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A17 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A18 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A19 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A20 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A21 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A22 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A23 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A24 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 D1 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D2 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D3 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D4 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D5 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D6 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D7 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D8 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D9 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D10 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D11 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D12 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D13 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D14 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D15 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D16 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D17 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D18 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D19 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D20 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D21 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D22 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D23 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D24 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D25 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D26 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D27 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D28 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D29 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D30 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D31 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D32 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D33 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.119631 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.636237 1.014148 2.036142 2 6 0 5.985818 -0.378349 2.561297 3 1 0 4.774034 0.929555 1.316129 4 1 0 6.513225 1.440298 1.478709 5 1 0 6.082230 -1.094590 1.701561 6 1 0 6.979718 -0.333003 3.089573 7 6 0 4.330585 0.010181 4.352167 8 1 0 3.613355 -0.319384 5.121149 9 6 0 4.562211 1.438988 4.218788 10 1 0 4.195695 2.091529 5.027628 11 6 0 4.974471 -0.859634 3.546486 12 1 0 4.804477 -1.945500 3.600080 13 6 0 5.212467 1.923125 3.140332 14 1 0 5.429579 2.994949 3.018141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528739 0.000000 3 H 1.126486 2.174736 0.000000 4 H 1.123140 2.181200 1.819911 0.000000 5 H 2.181200 1.123140 2.440716 2.580906 0.000000 6 H 2.174736 1.126486 3.099065 2.440716 1.819911 7 C 2.841944 2.469406 3.203033 3.881483 3.363702 8 H 3.922707 3.490688 4.169557 4.977258 4.288342 9 C 2.469406 2.841944 2.954627 3.363702 3.881483 10 H 3.490688 3.922707 3.931906 4.288342 4.977258 11 C 2.496024 1.491662 2.866333 3.454440 2.164737 12 H 3.449238 2.220495 3.671961 4.345534 2.441532 13 C 1.491662 2.496024 2.122999 2.164737 3.454440 14 H 2.220495 3.449238 2.755438 2.441532 4.345534 6 7 8 9 10 6 H 0.000000 7 C 2.954627 0.000000 8 H 3.931906 1.101983 0.000000 9 C 3.203033 1.453592 2.192363 0.000000 10 H 4.169557 2.192363 2.482009 1.101983 0.000000 11 C 2.122999 1.349181 2.150366 2.430147 3.392586 12 H 2.755438 2.148231 2.525208 3.449095 4.325057 13 C 2.866333 2.430147 3.392586 1.349181 2.150366 14 H 3.671961 3.449095 4.325057 2.148231 2.525208 11 12 13 14 11 C 0.000000 12 H 1.100398 0.000000 13 C 2.822296 3.917153 0.000000 14 H 3.917153 5.013725 1.100398 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 0.255293 -1.183917 2 6 0 -0.720476 -0.255293 -1.183917 3 1 0 0.713354 1.375564 -1.301866 4 1 0 1.277579 -0.181824 -2.055701 5 1 0 -1.277579 0.181824 -2.055701 6 1 0 -0.713354 -1.375564 -1.301866 7 6 0 -0.720476 0.095637 1.260426 8 1 0 -1.209609 0.277378 2.231037 9 6 0 0.720476 -0.095637 1.260426 10 1 0 1.209609 -0.277378 2.231037 11 6 0 -1.409989 0.057166 0.101383 12 1 0 -2.496817 0.224198 0.059184 13 6 0 1.409989 -0.057166 0.101383 14 1 0 2.496817 -0.224198 0.059184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681053895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=5.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678692836E-01 A.U. after 11 cycles Convg = 0.5829D-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 0.000972734 -0.002672504 0.004978005 2 6 -0.004387636 0.003690208 -0.000006263 3 1 0.001943308 0.000545553 -0.000701300 4 1 -0.001815309 -0.001014131 0.001730503 5 1 -0.000698375 0.001763255 0.001929159 6 1 -0.000196829 -0.001066036 -0.001841392 7 6 0.001686238 -0.002999866 -0.003849753 8 1 0.001295479 0.000370289 -0.001659165 9 6 0.003415975 0.001479312 -0.003578538 10 1 0.000949032 -0.001039194 -0.001608608 11 6 -0.001236380 0.004816128 0.001586791 12 1 0.001340424 0.001563230 0.000665864 13 6 -0.001869095 -0.003890639 0.002934457 14 1 -0.001399566 -0.001545605 -0.000579760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978005 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007524728 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 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=-1.45086121D-03 EMin= 3.87943435D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891827 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 1.10D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R2 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R3 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R4 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R5 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R6 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R7 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R8 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R9 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R10 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R11 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R12 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R13 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R14 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 A1 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A2 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A3 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A4 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A5 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A6 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A7 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A8 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A9 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A10 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A11 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A12 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A13 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A14 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A15 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A16 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A17 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A18 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A19 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A20 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A21 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A22 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A23 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A24 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 D1 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D2 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D3 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D4 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D5 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D6 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D7 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D8 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D9 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D10 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D11 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D12 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D13 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D14 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D15 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D16 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D17 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D18 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D19 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D20 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D21 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D22 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D23 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D24 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D25 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D26 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D27 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D28 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D29 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D30 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D31 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D32 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D33 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.166206 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.658779 1.020746 2.054568 2 6 0 5.959380 -0.383785 2.548544 3 1 0 4.843591 0.970998 1.275797 4 1 0 6.570146 1.441070 1.551841 5 1 0 5.994278 -1.086113 1.673607 6 1 0 6.982423 -0.395982 3.024699 7 6 0 4.338988 0.011636 4.362468 8 1 0 3.640517 -0.320555 5.146883 9 6 0 4.549427 1.438838 4.214865 10 1 0 4.162327 2.094550 5.010929 11 6 0 4.981627 -0.854592 3.561590 12 1 0 4.848171 -1.943274 3.647888 13 6 0 5.195128 1.921117 3.140055 14 1 0 5.369321 2.997659 2.994448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518908 0.000000 3 H 1.128490 2.168019 0.000000 4 H 1.122496 2.167152 1.810569 0.000000 5 H 2.167152 1.122496 2.390406 2.594823 0.000000 6 H 2.168019 1.128490 3.082514 2.390406 1.810569 7 C 2.843686 2.464213 3.271472 3.862767 3.342904 8 H 3.928725 3.483173 4.254503 4.960885 4.264964 9 C 2.464213 2.843686 2.990573 3.342904 3.862767 10 H 3.483173 3.928725 3.959507 4.264964 4.960885 11 C 2.499309 1.484562 2.928597 3.439847 2.154889 12 H 3.461382 2.208019 3.757634 4.337326 2.438456 13 C 1.484562 2.499309 2.121735 2.154889 3.439847 14 H 2.208019 3.461382 2.708784 2.438456 4.337326 6 7 8 9 10 6 H 0.000000 7 C 2.990573 0.000000 8 H 3.959507 1.101599 0.000000 9 C 3.271472 1.450165 2.188662 0.000000 10 H 4.254503 2.188662 2.474570 1.101599 0.000000 11 C 2.121735 1.343406 2.144044 2.423507 3.386631 12 H 2.708784 2.142794 2.517665 3.442296 4.316513 13 C 2.928597 2.423507 3.386631 1.343406 2.144044 14 H 3.757634 3.442296 4.316513 2.142794 2.517665 11 12 13 14 11 C 0.000000 12 H 1.100221 0.000000 13 C 2.815642 3.913029 0.000000 14 H 3.913029 5.011128 1.100221 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 0.237040 -1.184185 2 6 0 -0.721514 -0.237040 -1.184185 3 1 0 0.743903 1.349845 -1.370342 4 1 0 1.273014 -0.250421 -2.031667 5 1 0 -1.273014 0.250421 -2.031667 6 1 0 -0.743903 -1.349845 -1.370342 7 6 0 -0.721514 0.071849 1.260591 8 1 0 -1.217201 0.222028 2.232837 9 6 0 0.721514 -0.071849 1.260591 10 1 0 1.217201 -0.222028 2.232837 11 6 0 -1.407663 0.021065 0.106746 12 1 0 -2.502542 0.123031 0.070261 13 6 0 1.407663 -0.021065 0.106746 14 1 0 2.502542 -0.123031 0.070261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058661 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848765433 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=4.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157355350E-01 A.U. after 11 cycles Convg = 0.5546D-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 -0.000192887 -0.000168928 -0.002442635 2 6 0.002320818 -0.000465235 -0.000655412 3 1 0.001402490 0.000687617 0.000459065 4 1 -0.000497624 0.000010866 0.000985504 5 1 -0.000708975 0.000348722 0.000771177 6 1 -0.001072600 -0.000785931 -0.000939350 7 6 -0.001637728 -0.001386050 0.001907731 8 1 0.000814503 0.000280943 -0.001120326 9 6 -0.000857009 0.002129527 0.001724347 10 1 0.000657770 -0.000719708 -0.001023150 11 6 0.000348396 -0.001555585 0.000564438 12 1 0.000143610 0.000795580 0.000181139 13 6 -0.000354488 0.001557401 -0.000555568 14 1 -0.000366276 -0.000729221 0.000143040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442635 RMS 0.001062076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001610835 RMS 0.000561810 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 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=-5.04559972D-04 EMin= 2.47155991D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613184 RMS(Int)= 0.00173817 Iteration 2 RMS(Cart)= 0.00193523 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 7.70D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R2 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R3 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R4 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R5 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R6 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R7 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R8 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R9 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R10 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R11 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R12 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R13 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R14 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 A1 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A2 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A3 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A4 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A5 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A6 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A7 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A8 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A9 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A10 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A11 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A12 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A13 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A14 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A15 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A16 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A17 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A18 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A19 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A20 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A21 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A22 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A23 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A24 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 D1 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D2 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D3 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D4 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D5 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D6 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D7 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D8 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D9 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D10 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D11 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D12 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D13 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D14 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D15 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D16 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D17 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D18 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D19 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D20 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D21 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D22 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D23 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D24 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D25 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D26 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D27 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D28 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D29 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D30 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D31 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D32 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D33 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.191446 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.683501 1.029624 2.065088 2 6 0 5.938872 -0.393920 2.531888 3 1 0 4.927328 1.021562 1.229268 4 1 0 6.630858 1.449737 1.636500 5 1 0 5.892969 -1.082683 1.648053 6 1 0 6.983718 -0.471887 2.947431 7 6 0 4.353183 0.012605 4.382605 8 1 0 3.675226 -0.321832 5.180268 9 6 0 4.525625 1.440732 4.208715 10 1 0 4.119193 2.098337 4.989809 11 6 0 4.997745 -0.852519 3.584043 12 1 0 4.888437 -1.940165 3.696839 13 6 0 5.168295 1.922237 3.133202 14 1 0 5.309152 3.000482 2.974473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519735 0.000000 3 H 1.127146 2.173392 0.000000 4 H 1.121457 2.163247 1.803105 0.000000 5 H 2.163247 1.121457 2.352805 2.637757 0.000000 6 H 2.173392 1.127146 3.067771 2.352805 1.803105 7 C 2.859189 2.470794 3.360234 3.846329 3.323909 8 H 3.945117 3.484710 4.356933 4.942925 4.239554 9 C 2.470794 2.859189 3.035486 3.323909 3.846329 10 H 3.484710 3.945117 3.994271 4.239554 4.942925 11 C 2.513951 1.484272 3.010333 3.429339 2.145335 12 H 3.480573 2.202589 3.855159 4.332720 2.437598 13 C 1.484272 2.513951 2.119963 2.145335 3.429339 14 H 2.202589 3.480573 2.666018 2.437598 4.332720 6 7 8 9 10 6 H 0.000000 7 C 3.035486 0.000000 8 H 3.994271 1.098972 0.000000 9 C 3.360234 1.448973 2.184886 0.000000 10 H 4.356933 2.184886 2.467914 1.098972 0.000000 11 C 2.119963 1.342237 2.139771 2.423244 3.384609 12 H 2.666018 2.137776 2.508276 3.438622 4.309642 13 C 3.010333 2.423244 3.384609 1.342237 2.139771 14 H 3.855159 3.438622 4.309642 2.137776 2.508276 11 12 13 14 11 C 0.000000 12 H 1.098930 0.000000 13 C 2.816312 3.913331 0.000000 14 H 3.913331 5.010869 1.098930 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 0.230914 -1.191239 2 6 0 -0.723932 -0.230914 -1.191239 3 1 0 0.769208 1.327074 -1.449776 4 1 0 1.281359 -0.312345 -1.998587 5 1 0 -1.281359 0.312345 -1.998587 6 1 0 -0.769208 -1.327074 -1.449776 7 6 0 -0.723932 0.028336 1.265917 8 1 0 -1.225982 0.140058 2.237103 9 6 0 0.723932 -0.028336 1.265917 10 1 0 1.225982 -0.140058 2.237103 11 6 0 -1.407446 -0.044720 0.113063 12 1 0 -2.505420 -0.008637 0.084808 13 6 0 1.407446 0.044720 0.113063 14 1 0 2.505420 0.008637 0.084808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561549 5.0598502 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831911275 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=5.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685700780E-01 A.U. after 11 cycles Convg = 0.7274D-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 -0.000315270 -0.000015218 -0.000842161 2 6 0.000885866 -0.000154830 0.000011433 3 1 0.000342296 -0.000169794 0.000504556 4 1 0.000744709 0.000361988 0.000257351 5 1 -0.000581294 -0.000410689 -0.000495266 6 1 -0.000555286 0.000233269 -0.000194465 7 6 -0.001368441 -0.000515518 0.000643852 8 1 -0.000116003 -0.000319353 0.000548547 9 6 0.000026864 0.000915332 0.001309343 10 1 -0.000394810 0.000471585 0.000195142 11 6 0.000915356 -0.000637480 -0.000711602 12 1 0.000037485 -0.000513191 0.000134603 13 6 0.000419467 0.000239678 -0.001231762 14 1 -0.000040940 0.000514220 -0.000129573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368441 RMS 0.000575868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001867555 RMS 0.000461383 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 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 0.27878 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=-2.81623680D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108618 RMS(Int)= 0.00090739 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 8.73D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R2 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R3 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R4 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R5 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R6 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R7 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R8 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R9 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R10 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R11 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R12 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R13 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R14 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 A1 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A2 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A3 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A4 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A5 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A6 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A7 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A8 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A9 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A10 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A11 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A12 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A13 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A14 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A15 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A16 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A17 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A18 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A19 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A20 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A21 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A22 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A23 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A24 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 D1 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D2 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D3 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D4 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D5 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D6 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D7 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D8 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D9 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D10 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D11 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D12 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D13 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D14 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D15 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D16 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D17 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D18 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D19 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D20 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D21 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D22 0.18890 -0.00026 -0.00810 -0.04193 -0.05001 0.13889 D23 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D24 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D25 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D26 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D27 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D28 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D29 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D30 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D31 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D32 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D33 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.142153 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.703482 1.035454 2.074226 2 6 0 5.921969 -0.400667 2.518267 3 1 0 4.988816 1.054559 1.204179 4 1 0 6.676538 1.452320 1.699901 5 1 0 5.817745 -1.076461 1.627664 6 1 0 6.977198 -0.521266 2.892492 7 6 0 4.360370 0.012381 4.394878 8 1 0 3.708498 -0.325083 5.213325 9 6 0 4.511821 1.442928 4.206074 10 1 0 4.077265 2.104168 4.969355 11 6 0 5.006500 -0.851752 3.594912 12 1 0 4.920278 -1.939947 3.728231 13 6 0 5.154991 1.922826 3.128955 14 1 0 5.268629 3.002851 2.955722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518997 0.000000 3 H 1.126098 2.171472 0.000000 4 H 1.122824 2.161633 1.803431 0.000000 5 H 2.161633 1.122824 2.325449 2.671606 0.000000 6 H 2.171472 1.126098 3.047506 2.325449 1.803431 7 C 2.869853 2.476059 3.414915 3.834183 3.311644 8 H 3.960425 3.488338 4.428982 4.930777 4.227346 9 C 2.476059 2.869853 3.064267 3.311644 3.834183 10 H 3.488338 3.960425 4.013621 4.227346 4.930777 11 C 2.521868 1.483484 3.057767 3.418895 2.139784 12 H 3.493158 2.199268 3.916964 4.325049 2.442015 13 C 1.483484 2.521868 2.118081 2.139784 3.418895 14 H 2.199268 3.493158 2.634775 2.442015 4.325049 6 7 8 9 10 6 H 0.000000 7 C 3.064267 0.000000 8 H 4.013621 1.099397 0.000000 9 C 3.414915 1.450879 2.187635 0.000000 10 H 4.428982 2.187635 2.469163 1.099397 0.000000 11 C 2.118081 1.343188 2.140432 2.425651 3.389695 12 H 2.634775 2.137638 2.506332 3.440787 4.313458 13 C 3.057767 2.425651 3.389695 1.343188 2.140432 14 H 3.916964 3.440787 4.313458 2.137638 2.506332 11 12 13 14 11 C 0.000000 12 H 1.099716 0.000000 13 C 2.817348 3.916023 0.000000 14 H 3.916023 5.014914 1.099716 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 0.224890 -1.195642 2 6 0 -0.725440 -0.224890 -1.195642 3 1 0 0.782671 1.307383 -1.500652 4 1 0 1.286869 -0.358241 -1.973773 5 1 0 -1.286869 0.358241 -1.973773 6 1 0 -0.782671 -1.307383 -1.500652 7 6 0 -0.725440 -0.000151 1.270197 8 1 0 -1.232739 0.067424 2.243210 9 6 0 0.725440 0.000151 1.270197 10 1 0 1.232739 -0.067424 2.243210 11 6 0 -1.405898 -0.088393 0.115491 12 1 0 -2.505189 -0.106628 0.090938 13 6 0 1.405898 0.088393 0.115491 14 1 0 2.505189 0.106628 0.090938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=3.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439218961E-01 A.U. after 11 cycles Convg = 0.5246D-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 0.000340903 0.000715078 -0.000372561 2 6 0.000076873 -0.000839584 -0.000235678 3 1 -0.000120662 -0.000071397 0.000051572 4 1 0.000288078 0.000165205 0.000066636 5 1 -0.000199668 -0.000191553 -0.000195351 6 1 0.000011907 0.000103808 0.000106765 7 6 0.000986960 0.000678373 0.000147869 8 1 -0.000254036 -0.000064596 -0.000065151 9 6 -0.000631953 -0.000784172 -0.000664722 10 1 0.000166809 0.000090592 0.000192145 11 6 0.000152005 0.000378088 0.000711304 12 1 -0.000292039 -0.000203071 -0.000110332 13 6 -0.000773026 -0.000193013 0.000192838 14 1 0.000247850 0.000216240 0.000174666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986960 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818367 RMS 0.000194969 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 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=-8.59536718D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81586 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257654 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 5.91D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R2 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R3 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R4 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R5 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R6 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R7 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R8 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R9 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R10 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R11 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R12 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R13 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R14 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 A1 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A2 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A3 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A4 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A5 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A6 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A7 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A8 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A9 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A10 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A11 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A12 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A13 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A14 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A15 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A16 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A17 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A18 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A19 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A20 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A21 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A22 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A23 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A24 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 D1 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D2 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D3 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D4 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D5 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D6 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D7 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D8 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D9 0.49581 -0.00030 -0.01783 -0.01194 -0.02975 0.46606 D10 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D11 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D12 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D13 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D14 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D15 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D16 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D17 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D18 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D19 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D20 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D21 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D22 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D23 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D24 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D25 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D26 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D27 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D28 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D29 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D30 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D31 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D32 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D33 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.045135 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.709458 1.037382 2.076533 2 6 0 5.917267 -0.402974 2.514107 3 1 0 5.008552 1.063101 1.195772 4 1 0 6.689829 1.454273 1.720304 5 1 0 5.793860 -1.075256 1.622686 6 1 0 6.975807 -0.535275 2.874189 7 6 0 4.366587 0.013087 4.400965 8 1 0 3.716973 -0.325399 5.221030 9 6 0 4.503825 1.442753 4.202579 10 1 0 4.067139 2.104976 4.964054 11 6 0 5.012331 -0.850749 3.600940 12 1 0 4.927035 -1.939073 3.736628 13 6 0 5.147138 1.922426 3.125871 14 1 0 5.258301 3.003041 2.952523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519632 0.000000 3 H 1.125909 2.170978 0.000000 4 H 1.123310 2.162485 1.804118 0.000000 5 H 2.162485 1.123310 2.317657 2.685294 0.000000 6 H 2.170978 1.125909 3.040063 2.317657 1.804118 7 C 2.873233 2.477488 3.433353 3.828892 3.307633 8 H 3.964218 3.489232 4.449585 4.925463 4.221827 9 C 2.477488 2.873233 3.072422 3.307633 3.828892 10 H 3.489232 3.964218 4.021406 4.221827 4.925463 11 C 2.524844 1.483447 3.073706 3.415247 2.138851 12 H 3.496768 2.198799 3.933909 4.322939 2.442605 13 C 1.483447 2.524844 2.117293 2.138851 3.415247 14 H 2.198799 3.496768 2.629053 2.442605 4.322939 6 7 8 9 10 6 H 0.000000 7 C 3.072422 0.000000 8 H 4.021406 1.099580 0.000000 9 C 3.433353 1.449875 2.186947 0.000000 10 H 4.449585 2.186947 2.468881 1.099580 0.000000 11 C 2.117293 1.342847 2.139775 2.425015 3.389362 12 H 2.629053 2.136908 2.504325 3.439908 4.312810 13 C 3.073706 2.425015 3.389362 1.342847 2.139775 14 H 3.933909 3.439908 4.312810 2.136908 2.504325 11 12 13 14 11 C 0.000000 12 H 1.100062 0.000000 13 C 2.816800 3.915692 0.000000 14 H 3.915692 5.014883 1.100062 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 0.228302 -1.197297 2 6 0 -0.724706 -0.228302 -1.197297 3 1 0 0.777020 1.306421 -1.517597 4 1 0 1.292460 -0.363660 -1.964800 5 1 0 -1.292460 0.363660 -1.964800 6 1 0 -0.777020 -1.306421 -1.517597 7 6 0 -0.724706 -0.018312 1.271276 8 1 0 -1.233801 0.039737 2.244174 9 6 0 0.724706 0.018312 1.271276 10 1 0 1.233801 -0.039737 2.244174 11 6 0 -1.403681 -0.115198 0.116788 12 1 0 -2.502945 -0.150099 0.093620 13 6 0 1.403681 0.115198 0.116788 14 1 0 2.502945 0.150099 0.093620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607659 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623856911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=1.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180187940E-01 A.U. after 10 cycles Convg = 0.8105D-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 0.000128810 0.000454305 -0.000227913 2 6 0.000073928 -0.000514724 -0.000067252 3 1 -0.000110353 -0.000012117 -0.000102032 4 1 0.000029132 0.000041094 0.000099584 5 1 -0.000108983 -0.000017297 0.000016671 6 1 0.000136413 0.000004350 0.000064092 7 6 -0.000204765 0.000176599 -0.000209346 8 1 0.000036005 -0.000035148 0.000116671 9 6 0.000234307 -0.000185403 0.000166337 10 1 -0.000112915 0.000058068 -0.000004698 11 6 -0.000027365 -0.000036861 0.000078592 12 1 0.000020459 -0.000064436 0.000049327 13 6 -0.000054171 0.000061160 0.000040115 14 1 -0.000040501 0.000070409 -0.000020147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514724 RMS 0.000147760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000553100 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 Swaping 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 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 0.09743 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=-1.33047380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912375 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 2.97D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R2 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R3 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R4 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R5 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R6 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R7 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R8 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R9 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R10 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R11 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R12 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R13 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R14 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 A1 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A2 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A3 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A4 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A5 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A6 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A7 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A8 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A9 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A10 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A11 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A12 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A13 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A14 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A15 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A16 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A17 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A18 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A19 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A20 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A21 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A22 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A23 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A24 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 D1 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D2 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D3 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D4 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D5 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D6 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D7 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D8 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D9 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D10 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D11 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D12 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D13 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D14 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D15 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D16 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D17 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D18 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D19 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D20 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D21 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D22 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D23 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D24 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D25 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D26 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D27 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D28 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D29 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D30 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D31 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D32 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D33 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031622 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.713942 1.039065 2.078258 2 6 0 5.913700 -0.404931 2.511047 3 1 0 5.022348 1.070793 1.190196 4 1 0 6.699265 1.455279 1.734620 5 1 0 5.777127 -1.074088 1.618994 6 1 0 6.974242 -0.546612 2.861958 7 6 0 4.368559 0.013432 4.403149 8 1 0 3.724861 -0.325266 5.227898 9 6 0 4.501036 1.442651 4.201585 10 1 0 4.057910 2.105243 4.959137 11 6 0 5.014495 -0.850555 3.603582 12 1 0 4.933542 -1.938797 3.743917 13 6 0 5.143889 1.922555 3.124808 14 1 0 5.249184 3.003543 2.949034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520637 0.000000 3 H 1.126038 2.171846 0.000000 4 H 1.123469 2.163408 1.804515 0.000000 5 H 2.163408 1.123469 2.313887 2.694700 0.000000 6 H 2.171846 1.126038 3.036557 2.313887 1.804515 7 C 2.875256 2.478415 3.445071 3.825200 3.304283 8 H 3.967124 3.489791 4.464917 4.921423 4.218615 9 C 2.478415 2.875256 3.078718 3.304283 3.825200 10 H 3.489791 3.967124 4.025561 4.218615 4.921423 11 C 2.527154 1.483503 3.084813 3.412966 2.137794 12 H 3.500159 2.198505 3.948039 4.321436 2.444311 13 C 1.483503 2.527154 2.117308 2.137794 3.412966 14 H 2.198505 3.500159 2.623068 2.444311 4.321436 6 7 8 9 10 6 H 0.000000 7 C 3.078718 0.000000 8 H 4.025561 1.099670 0.000000 9 C 3.445071 1.449429 2.186617 0.000000 10 H 4.464917 2.186617 2.467899 1.099670 0.000000 11 C 2.117308 1.342764 2.139506 2.424880 3.389591 12 H 2.623068 2.136584 2.503316 3.439580 4.312510 13 C 3.084813 2.424880 3.389591 1.342764 2.139506 14 H 3.948039 3.439580 4.312510 2.136584 2.503316 11 12 13 14 11 C 0.000000 12 H 1.100235 0.000000 13 C 2.817110 3.916323 0.000000 14 H 3.916323 5.015794 1.100235 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 0.231798 -1.198319 2 6 0 -0.724123 -0.231798 -1.198319 3 1 0 0.772295 1.307184 -1.528751 4 1 0 1.296955 -0.365046 -1.958465 5 1 0 -1.296955 0.365046 -1.958465 6 1 0 -0.772295 -1.307184 -1.528751 7 6 0 -0.724123 -0.029274 1.271808 8 1 0 -1.233852 0.015538 2.245174 9 6 0 0.724123 0.029274 1.271808 10 1 0 1.233852 -0.015538 2.245174 11 6 0 -1.402150 -0.134178 0.117558 12 1 0 -2.500871 -0.187594 0.095758 13 6 0 1.402150 0.134178 0.117558 14 1 0 2.500871 0.187594 0.095758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123540966E-01 A.U. after 10 cycles Convg = 0.5495D-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 0.000124389 -0.000006343 0.000070441 2 6 -0.000109600 0.000001936 -0.000091972 3 1 -0.000014983 -0.000045316 0.000000928 4 1 -0.000040924 -0.000050435 0.000059790 5 1 -0.000029479 0.000071416 0.000042709 6 1 0.000013220 0.000045841 0.000001640 7 6 0.000053949 -0.000059398 0.000088677 8 1 -0.000047426 -0.000024172 0.000019332 9 6 -0.000089763 0.000070071 -0.000036536 10 1 0.000004809 0.000036873 0.000042714 11 6 0.000091063 -0.000042573 -0.000060381 12 1 -0.000001747 0.000000687 -0.000019342 13 6 0.000028408 0.000006969 -0.000113557 14 1 0.000018084 -0.000005556 -0.000004443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124389 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148887 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 Swaping 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 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=-2.54797486D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334690 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 1.19D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R2 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R3 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R4 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R5 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R6 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R7 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R8 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R9 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R10 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R11 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R12 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R13 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R14 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 A1 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A2 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A3 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A4 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A5 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A6 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A7 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A8 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A9 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A10 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A11 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A12 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A13 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A14 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A15 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A16 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A17 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A18 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A19 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A20 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A21 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A22 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A23 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A24 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 D1 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D2 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D3 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D4 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D5 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D6 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D7 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D8 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D9 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D10 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D11 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D12 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D13 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D14 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D15 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D16 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D17 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D18 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D19 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D20 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D21 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D22 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D23 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D24 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D25 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D26 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D27 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D28 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D29 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D30 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D31 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D32 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D33 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012049 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.715511 1.039457 2.079143 2 6 0 5.912233 -0.405353 2.510013 3 1 0 5.027577 1.073042 1.188293 4 1 0 6.702701 1.455092 1.740257 5 1 0 5.770751 -1.073025 1.617635 6 1 0 6.973582 -0.550222 2.857209 7 6 0 4.369688 0.013454 4.404436 8 1 0 3.727378 -0.325476 5.230261 9 6 0 4.499438 1.442769 4.200979 10 1 0 4.054857 2.105613 4.957555 11 6 0 5.015584 -0.850429 3.604655 12 1 0 4.936068 -1.938675 3.746076 13 6 0 5.142482 1.922525 3.124199 14 1 0 5.246251 3.003543 2.947469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520469 0.000000 3 H 1.126053 2.171453 0.000000 4 H 1.123450 2.163012 1.804624 0.000000 5 H 2.163012 1.123450 2.311329 2.697210 0.000000 6 H 2.171453 1.126053 3.034337 2.311329 1.804624 7 C 2.875919 2.478645 3.449510 3.823495 3.302979 8 H 3.968030 3.489945 4.470332 4.919664 4.217258 9 C 2.478645 2.875919 3.080893 3.302979 3.823495 10 H 3.489945 3.968030 4.027372 4.217258 4.919664 11 C 2.527599 1.483345 3.088477 3.411418 2.137305 12 H 3.500781 2.198142 3.952350 4.319949 2.444649 13 C 1.483345 2.527599 2.117205 2.137305 3.411418 14 H 2.198142 3.500781 2.620944 2.444649 4.319949 6 7 8 9 10 6 H 0.000000 7 C 3.080893 0.000000 8 H 4.027372 1.099738 0.000000 9 C 3.449510 1.449541 2.186821 0.000000 10 H 4.470332 2.186821 2.468158 1.099738 0.000000 11 C 2.117205 1.342805 2.139543 2.425029 3.389915 12 H 2.620944 2.136594 2.503227 3.439730 4.312827 13 C 3.088477 2.425029 3.389915 1.342805 2.139543 14 H 3.952350 3.439730 4.312827 2.136594 2.503227 11 12 13 14 11 C 0.000000 12 H 1.100274 0.000000 13 C 2.817129 3.916402 0.000000 14 H 3.916402 5.015925 1.100274 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 0.231807 -1.198549 2 6 0 -0.724032 -0.231807 -1.198549 3 1 0 0.772162 1.305973 -1.532983 4 1 0 1.297456 -0.367889 -1.955972 5 1 0 -1.297456 0.367889 -1.955972 6 1 0 -0.772162 -1.305973 -1.532983 7 6 0 -0.724032 -0.032722 1.272087 8 1 0 -1.234046 0.009071 2.245515 9 6 0 0.724032 0.032722 1.272087 10 1 0 1.234046 -0.009071 2.245515 11 6 0 -1.401675 -0.139140 0.117705 12 1 0 -2.500208 -0.197066 0.095984 13 6 0 1.401675 0.139140 0.117705 14 1 0 2.500208 0.197066 0.095984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491139 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368077297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=3.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658060E-01 A.U. after 9 cycles Convg = 0.8059D-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 0.000079048 0.000041827 -0.000008563 2 6 -0.000029772 -0.000056512 -0.000063178 3 1 -0.000009925 -0.000007319 -0.000007637 4 1 -0.000019874 -0.000008730 0.000011892 5 1 -0.000001685 0.000015155 0.000019496 6 1 0.000012028 0.000006692 0.000004574 7 6 0.000003999 0.000012613 -0.000019006 8 1 0.000001550 0.000003191 -0.000002414 9 6 0.000013400 -0.000017798 -0.000006324 10 1 0.000001015 -0.000003956 -0.000001319 11 6 -0.000004674 -0.000009403 0.000051323 12 1 -0.000000641 0.000010025 -0.000000245 13 6 -0.000043070 0.000023632 0.000018188 14 1 -0.000001399 -0.000009417 0.000003214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079048 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. 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 Swaping 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 --- 0.35683 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=-1.74669270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15536 -0.03906 -0.08439 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224167 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 3.57D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R2 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R3 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R4 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R5 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R6 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R7 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R8 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R9 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R10 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R11 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R12 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R13 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R14 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 A1 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A2 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A3 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A4 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A5 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A6 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A7 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A8 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A9 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A10 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A11 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A12 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A13 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A14 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A15 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A16 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A17 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A18 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A19 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A20 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A21 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A22 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A23 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A24 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 D1 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D2 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D3 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D4 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D5 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D6 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D7 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D8 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D9 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D10 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D11 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D12 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D13 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D14 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D15 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D16 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D17 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D18 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D19 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D20 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D21 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D22 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D23 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D24 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D25 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D26 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D27 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D28 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D29 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D30 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D31 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D32 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D33 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.716649 1.039800 2.079663 2 6 0 5.911269 -0.405748 2.509241 3 1 0 5.031118 1.074732 1.186999 4 1 0 6.705001 1.455150 1.743865 5 1 0 5.766600 -1.072531 1.616723 6 1 0 6.973109 -0.552826 2.854037 7 6 0 4.370320 0.013530 4.405119 8 1 0 3.729117 -0.325440 5.231796 9 6 0 4.498566 1.442764 4.200646 10 1 0 4.052802 2.105670 4.956481 11 6 0 5.016266 -0.850351 3.605422 12 1 0 4.937702 -1.938553 3.747777 13 6 0 5.141514 1.922531 3.123848 14 1 0 5.244069 3.003584 2.946565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 H 1.126064 2.171360 0.000000 4 H 1.123440 2.163042 1.804634 0.000000 5 H 2.163042 1.123440 2.310050 2.699247 0.000000 6 H 2.171360 1.126064 3.033033 2.310050 1.804634 7 C 2.876382 2.478845 3.452405 3.822470 3.302163 8 H 3.968640 3.490064 4.473932 4.918542 4.216425 9 C 2.478845 2.876382 3.082389 3.302163 3.822470 10 H 3.490064 3.968640 4.028514 4.216425 4.918542 11 C 2.528072 1.483346 3.091105 3.410653 2.137122 12 H 3.501421 2.198021 3.955527 4.319286 2.445089 13 C 1.483346 2.528072 2.117152 2.137122 3.410653 14 H 2.198021 3.501421 2.619521 2.445089 4.319286 6 7 8 9 10 6 H 0.000000 7 C 3.082389 0.000000 8 H 4.028514 1.099744 0.000000 9 C 3.452405 1.449471 2.186748 0.000000 10 H 4.473932 2.186748 2.467968 1.099744 0.000000 11 C 2.117152 1.342778 2.139481 2.425011 3.389939 12 H 2.619521 2.136505 2.503024 3.439657 4.312744 13 C 3.091105 2.425011 3.389939 1.342778 2.139481 14 H 3.955527 3.439657 4.312744 2.136505 2.503024 11 12 13 14 11 C 0.000000 12 H 1.100283 0.000000 13 C 2.817175 3.916478 0.000000 14 H 3.916478 5.016027 1.100283 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 0.232425 -1.198776 2 6 0 -0.723867 -0.232425 -1.198776 3 1 0 0.771119 1.305832 -1.535802 4 1 0 1.298328 -0.368546 -1.954386 5 1 0 -1.298328 0.368546 -1.954386 6 1 0 -0.771119 -1.305832 -1.535802 7 6 0 -0.723867 -0.035461 1.272231 8 1 0 -1.233979 0.003645 2.245727 9 6 0 0.723867 0.035461 1.272231 10 1 0 1.233979 -0.003645 2.245727 11 6 0 -1.401240 -0.143683 0.117889 12 1 0 -2.499563 -0.205704 0.096402 13 6 0 1.401240 0.143683 0.117889 14 1 0 2.499563 0.205704 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332238112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=3.41D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874323E-01 A.U. after 9 cycles Convg = 0.4549D-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 0.000008693 0.000008711 0.000008766 2 6 -0.000012848 -0.000007473 -0.000002716 3 1 -0.000003337 0.000003680 -0.000007877 4 1 -0.000010128 -0.000001390 0.000003136 5 1 0.000001227 0.000004042 0.000009823 6 1 0.000007722 -0.000004986 0.000001493 7 6 0.000006834 -0.000009500 0.000001154 8 1 -0.000000561 0.000002059 -0.000001730 9 6 -0.000001857 0.000008017 -0.000008401 10 1 0.000001399 -0.000002308 0.000000510 11 6 -0.000003004 -0.000006662 -0.000001685 12 1 0.000003158 0.000004563 -0.000000928 13 6 0.000003898 0.000006396 0.000000383 14 1 -0.000001194 -0.000005148 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012848 RMS 0.000005619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010361 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 Swaping 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=-1.76532489D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95327 0.11039 -0.03992 -0.02153 -0.00221 Iteration 1 RMS(Cart)= 0.00038719 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 2.01D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R2 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R3 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R4 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R5 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R6 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R7 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R8 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R9 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R10 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R11 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R12 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R13 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R14 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 A1 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A2 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A3 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A4 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A5 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A6 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A7 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A8 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A9 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A10 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A11 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A12 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A13 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A14 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A15 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A16 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A17 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A18 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A19 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A20 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A21 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A22 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A23 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A24 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 D1 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D2 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D3 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67649 D4 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D5 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D6 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D7 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D8 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67649 D9 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D10 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D11 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D12 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D13 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29446 D14 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D15 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D16 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D17 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D18 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D19 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D20 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D21 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29446 D22 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D23 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D24 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D25 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D26 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D27 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D28 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D29 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D30 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D31 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D32 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D33 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.453595D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1261 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1234 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1234 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4833 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4495 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3428 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3428 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8639 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.6138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6883 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.6697 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.3598 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.8639 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3521 -DE/DX = 0.0 ! ! A9 A(1,2,11) 114.6138 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6883 -DE/DX = 0.0 ! ! A11 A(5,2,11) 109.3598 -DE/DX = 0.0 ! ! A12 A(6,2,11) 107.6697 -DE/DX = 0.0 ! ! A13 A(8,7,9) 117.4872 -DE/DX = 0.0 ! ! A14 A(8,7,11) 121.9957 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.5171 -DE/DX = 0.0 ! ! A16 A(7,9,10) 117.4872 -DE/DX = 0.0 ! ! A17 A(7,9,13) 120.5171 -DE/DX = 0.0 ! ! A18 A(10,9,13) 121.9957 -DE/DX = 0.0 ! ! A19 A(2,11,7) 122.5156 -DE/DX = 0.0 ! ! A20 A(2,11,12) 115.7937 -DE/DX = 0.0 ! ! A21 A(7,11,12) 121.6608 -DE/DX = 0.0 ! ! A22 A(1,13,9) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,13,14) 115.7937 -DE/DX = 0.0 ! ! A24 A(9,13,14) 121.6608 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 26.8021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 143.0105 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -96.0081 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -89.4063 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 26.8021 -DE/DX = 0.0 ! ! D6 D(4,1,2,11) 147.7835 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 147.7835 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -96.0081 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 24.9734 -DE/DX = 0.0 ! ! D10 D(2,1,13,9) -18.0675 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 163.894 -DE/DX = 0.0 ! ! D12 D(3,1,13,9) 103.8353 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -74.2032 -DE/DX = 0.0 ! ! D14 D(4,1,13,9) -140.6097 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 41.3518 -DE/DX = 0.0 ! ! D16 D(1,2,11,7) -18.0675 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 163.894 -DE/DX = 0.0 ! ! D18 D(5,2,11,7) -140.6097 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) 41.3518 -DE/DX = 0.0 ! ! D20 D(6,2,11,7) 103.8353 -DE/DX = 0.0 ! ! D21 D(6,2,11,12) -74.2032 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 7.5248 -DE/DX = 0.0 ! ! D23 D(8,7,9,13) -172.5227 -DE/DX = 0.0 ! ! D24 D(11,7,9,10) -172.5227 -DE/DX = 0.0 ! ! D25 D(11,7,9,13) 7.4298 -DE/DX = 0.0 ! ! D26 D(8,7,11,2) -178.3906 -DE/DX = 0.0 ! ! D27 D(8,7,11,12) -0.4656 -DE/DX = 0.0 ! ! D28 D(9,7,11,2) 1.6591 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) 179.5841 -DE/DX = 0.0 ! ! D30 D(7,9,13,1) 1.6591 -DE/DX = 0.0 ! ! D31 D(7,9,13,14) 179.5841 -DE/DX = 0.0 ! ! D32 D(10,9,13,1) -178.3906 -DE/DX = 0.0 ! ! D33 D(10,9,13,14) -0.4656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.716649 1.039800 2.079663 2 6 0 5.911269 -0.405748 2.509241 3 1 0 5.031118 1.074732 1.186999 4 1 0 6.705001 1.455150 1.743865 5 1 0 5.766600 -1.072531 1.616723 6 1 0 6.973109 -0.552826 2.854037 7 6 0 4.370320 0.013530 4.405119 8 1 0 3.729117 -0.325440 5.231796 9 6 0 4.498566 1.442764 4.200646 10 1 0 4.052802 2.105670 4.956481 11 6 0 5.016266 -0.850351 3.605422 12 1 0 4.937702 -1.938553 3.747777 13 6 0 5.141514 1.922531 3.123848 14 1 0 5.244069 3.003584 2.946565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 H 1.126064 2.171360 0.000000 4 H 1.123440 2.163042 1.804634 0.000000 5 H 2.163042 1.123440 2.310050 2.699247 0.000000 6 H 2.171360 1.126064 3.033033 2.310050 1.804634 7 C 2.876382 2.478845 3.452405 3.822470 3.302163 8 H 3.968640 3.490064 4.473932 4.918542 4.216425 9 C 2.478845 2.876382 3.082389 3.302163 3.822470 10 H 3.490064 3.968640 4.028514 4.216425 4.918542 11 C 2.528072 1.483346 3.091105 3.410653 2.137122 12 H 3.501421 2.198021 3.955527 4.319286 2.445089 13 C 1.483346 2.528072 2.117152 2.137122 3.410653 14 H 2.198021 3.501421 2.619521 2.445089 4.319286 6 7 8 9 10 6 H 0.000000 7 C 3.082389 0.000000 8 H 4.028514 1.099744 0.000000 9 C 3.452405 1.449471 2.186748 0.000000 10 H 4.473932 2.186748 2.467968 1.099744 0.000000 11 C 2.117152 1.342778 2.139481 2.425011 3.389939 12 H 2.619521 2.136505 2.503024 3.439657 4.312744 13 C 3.091105 2.425011 3.389939 1.342778 2.139481 14 H 3.955527 3.439657 4.312744 2.136505 2.503024 11 12 13 14 11 C 0.000000 12 H 1.100283 0.000000 13 C 2.817175 3.916478 0.000000 14 H 3.916478 5.016027 1.100283 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 0.232425 -1.198776 2 6 0 -0.723867 -0.232425 -1.198776 3 1 0 0.771119 1.305832 -1.535802 4 1 0 1.298328 -0.368546 -1.954386 5 1 0 -1.298328 0.368546 -1.954386 6 1 0 -0.771119 -1.305832 -1.535802 7 6 0 -0.723867 -0.035461 1.272231 8 1 0 -1.233979 0.003645 2.245727 9 6 0 0.723867 0.035461 1.272231 10 1 0 1.233979 -0.003645 2.245727 11 6 0 -1.401240 -0.143683 0.117889 12 1 0 -2.499563 -0.205704 0.096402 13 6 0 1.401240 0.143683 0.117889 14 1 0 2.499563 0.205704 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 ********************************************************************** 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 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912179 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.154915 0.000000 14 H 0.000000 0.877234 Mulliken atomic charges: 1 1 C -0.129151 2 C -0.129151 3 H 0.087821 4 H 0.086253 5 H 0.086253 6 H 0.087821 7 C -0.140047 8 H 0.127273 9 C -0.140047 10 H 0.127273 11 C -0.154915 12 H 0.122766 13 C -0.154915 14 H 0.122766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044923 2 C 0.044923 7 C -0.012773 9 C -0.012773 11 C -0.032150 13 C -0.032150 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332238112D+02 E-N=-2.214851804075D+02 KE=-2.018625443367D+01 1|1|UNPC-CHWS-266|FOpt|RAM1|ZDO|C6H8|JL5810|15-Mar-2013|0||# opt freq am1||Cyclohexa-1,3-diene AM1 optimisation frequency||0,1|C,5.716648553 9,1.0397998772,2.0796632066|C,5.9112687278,-0.405747509,2.5092405873|H ,5.0311180698,1.0747315195,1.1869994233|H,6.7050014447,1.4551498035,1. 7438652551|H,5.766599818,-1.0725307673,1.6167226573|H,6.9731087243,-0. 5528263021,2.854036969|C,4.3703204404,0.0135303496,4.4051193505|H,3.72 91165251,-0.3254395041,5.2317961054|C,4.4985659489,1.4427639315,4.2006 456607|H,4.0528018274,2.1056702371,4.9564809985|C,5.016265762,-0.85035 09831,3.6054218739|H,4.9377021255,-1.9385534637,3.7477769222|C,5.14151 44718,1.9225312105,3.1238481289|H,5.2440689029,3.0035839934,2.94656498 6||Version=EM64W-G09RevC.01|State=1-A|HF=0.0277113|RMSD=4.549e-009|RMS F=5.619e-006|Dipole=0.0947361,-0.0282331,-0.1379259|PG=C02 [X(C6H8)]|| @ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:04:08 2013. 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=2,116=1,135=40/1,2,3; 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: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexa_1_3_diene_AM1_opt_freq.chk ---------------------------------------------- Cyclohexa-1,3-diene AM1 optimisation frequency ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,5.7166485539,1.0397998772,2.0796632066 C,0,5.9112687278,-0.405747509,2.5092405873 H,0,5.0311180698,1.0747315195,1.1869994233 H,0,6.7050014447,1.4551498035,1.7438652551 H,0,5.766599818,-1.0725307673,1.6167226573 H,0,6.9731087243,-0.5528263021,2.854036969 C,0,4.3703204404,0.0135303496,4.4051193505 H,0,3.7291165251,-0.3254395041,5.2317961054 C,0,4.4985659489,1.4427639315,4.2006456607 H,0,4.0528018274,2.1056702371,4.9564809985 C,0,5.016265762,-0.8503509831,3.6054218739 H,0,4.9377021255,-1.9385534637,3.7477769222 C,0,5.1415144718,1.9225312105,3.1238481289 H,0,5.2440689029,3.0035839934,2.946564986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1261 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1234 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.4833 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1234 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0997 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4495 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3428 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3428 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3521 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8639 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 114.6138 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.6883 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.6697 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 109.3598 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 108.8639 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.3521 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 114.6138 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.6883 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 109.3598 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 107.6697 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 117.4872 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 121.9957 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 120.5171 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 117.4872 calculate D2E/DX2 analytically ! ! A17 A(7,9,13) 120.5171 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 121.9957 calculate D2E/DX2 analytically ! ! A19 A(2,11,7) 122.5156 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 115.7937 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 121.6608 calculate D2E/DX2 analytically ! ! A22 A(1,13,9) 122.5156 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 115.7937 calculate D2E/DX2 analytically ! ! A24 A(9,13,14) 121.6608 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 26.8021 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 143.0105 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -96.0081 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -89.4063 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 26.8021 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,11) 147.7835 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 147.7835 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -96.0081 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,11) 24.9734 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,9) -18.0675 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) 163.894 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,9) 103.8353 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,14) -74.2032 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,9) -140.6097 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,14) 41.3518 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,7) -18.0675 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 163.894 calculate D2E/DX2 analytically ! ! D18 D(5,2,11,7) -140.6097 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,12) 41.3518 calculate D2E/DX2 analytically ! ! D20 D(6,2,11,7) 103.8353 calculate D2E/DX2 analytically ! ! D21 D(6,2,11,12) -74.2032 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 7.5248 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,13) -172.5227 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,10) -172.5227 calculate D2E/DX2 analytically ! ! D25 D(11,7,9,13) 7.4298 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,2) -178.3906 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,12) -0.4656 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,2) 1.6591 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) 179.5841 calculate D2E/DX2 analytically ! ! D30 D(7,9,13,1) 1.6591 calculate D2E/DX2 analytically ! ! D31 D(7,9,13,14) 179.5841 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,1) -178.3906 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,14) -0.4656 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 5.716649 1.039800 2.079663 2 6 0 5.911269 -0.405748 2.509241 3 1 0 5.031118 1.074732 1.186999 4 1 0 6.705001 1.455150 1.743865 5 1 0 5.766600 -1.072531 1.616723 6 1 0 6.973109 -0.552826 2.854037 7 6 0 4.370320 0.013530 4.405119 8 1 0 3.729117 -0.325440 5.231796 9 6 0 4.498566 1.442764 4.200646 10 1 0 4.052802 2.105670 4.956481 11 6 0 5.016266 -0.850351 3.605422 12 1 0 4.937702 -1.938553 3.747777 13 6 0 5.141514 1.922531 3.123848 14 1 0 5.244069 3.003584 2.946565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 H 1.126064 2.171360 0.000000 4 H 1.123440 2.163042 1.804634 0.000000 5 H 2.163042 1.123440 2.310050 2.699247 0.000000 6 H 2.171360 1.126064 3.033033 2.310050 1.804634 7 C 2.876382 2.478845 3.452405 3.822470 3.302163 8 H 3.968640 3.490064 4.473932 4.918542 4.216425 9 C 2.478845 2.876382 3.082389 3.302163 3.822470 10 H 3.490064 3.968640 4.028514 4.216425 4.918542 11 C 2.528072 1.483346 3.091105 3.410653 2.137122 12 H 3.501421 2.198021 3.955527 4.319286 2.445089 13 C 1.483346 2.528072 2.117152 2.137122 3.410653 14 H 2.198021 3.501421 2.619521 2.445089 4.319286 6 7 8 9 10 6 H 0.000000 7 C 3.082389 0.000000 8 H 4.028514 1.099744 0.000000 9 C 3.452405 1.449471 2.186748 0.000000 10 H 4.473932 2.186748 2.467968 1.099744 0.000000 11 C 2.117152 1.342778 2.139481 2.425011 3.389939 12 H 2.619521 2.136505 2.503024 3.439657 4.312744 13 C 3.091105 2.425011 3.389939 1.342778 2.139481 14 H 3.955527 3.439657 4.312744 2.136505 2.503024 11 12 13 14 11 C 0.000000 12 H 1.100283 0.000000 13 C 2.817175 3.916478 0.000000 14 H 3.916478 5.016027 1.100283 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 0.232425 -1.198776 2 6 0 -0.723867 -0.232425 -1.198776 3 1 0 0.771119 1.305832 -1.535802 4 1 0 1.298328 -0.368546 -1.954386 5 1 0 -1.298328 0.368546 -1.954386 6 1 0 -0.771119 -1.305832 -1.535802 7 6 0 -0.723867 -0.035461 1.272231 8 1 0 -1.233979 0.003645 2.245727 9 6 0 0.723867 0.035461 1.272231 10 1 0 1.233979 -0.003645 2.245727 11 6 0 -1.401240 -0.143683 0.117889 12 1 0 -2.499563 -0.205704 0.096402 13 6 0 1.401240 0.143683 0.117889 14 1 0 2.499563 0.205704 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332238112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexa_1_3_diene_AM1_opt_freq.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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277112874322E-01 A.U. after 2 cycles Convg = 0.6817D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=803264. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.33D+00 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.47D-02 LinEq1: Iter= 3 NonCon= 24 RMS=5.46D-04 Max=3.31D-03 LinEq1: Iter= 4 NonCon= 24 RMS=6.05D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 24 RMS=5.43D-06 Max=3.49D-05 LinEq1: Iter= 6 NonCon= 24 RMS=7.70D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 8 RMS=7.28D-08 Max=3.09D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.36D-08 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 Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912179 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.154915 0.000000 14 H 0.000000 0.877234 Mulliken atomic charges: 1 1 C -0.129151 2 C -0.129151 3 H 0.087821 4 H 0.086253 5 H 0.086253 6 H 0.087821 7 C -0.140047 8 H 0.127273 9 C -0.140047 10 H 0.127273 11 C -0.154915 12 H 0.122766 13 C -0.154915 14 H 0.122766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044923 2 C 0.044923 7 C -0.012773 9 C -0.012773 11 C -0.032150 13 C -0.032150 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.043827 2 C -0.043827 3 H 0.029941 4 H 0.033542 5 H 0.033542 6 H 0.029941 7 C -0.120941 8 H 0.109508 9 C -0.120941 10 H 0.109508 11 C -0.110699 12 H 0.102475 13 C -0.110699 14 H 0.102475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019656 2 C 0.019656 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.011434 8 H 0.000000 9 C -0.011434 10 H 0.000000 11 C -0.008224 12 H 0.000000 13 C -0.008224 14 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332238112D+02 E-N=-2.214851804122D+02 KE=-2.018625443269D+01 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 --- -1.2999 -0.2435 -0.1046 0.0521 0.8643 2.9072 Low frequencies --- 99.8985 276.8500 457.6212 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 -- 99.8985 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 -0.04 0.13 0.02 -0.01 0.05 0.03 0.00 0.00 0.00 2 6 0.04 -0.13 0.02 -0.01 0.05 -0.03 0.00 0.00 0.00 3 1 -0.26 0.22 0.28 -0.05 0.14 0.28 0.04 -0.07 -0.21 4 1 0.02 0.42 -0.15 -0.03 0.25 -0.14 0.03 -0.16 0.14 5 1 -0.02 -0.42 -0.15 -0.03 0.25 0.14 -0.03 0.16 0.14 6 1 0.26 -0.22 0.28 -0.05 0.14 -0.28 -0.04 0.07 -0.21 7 6 -0.01 0.08 -0.01 0.00 0.12 -0.01 -0.01 0.17 -0.01 8 1 -0.01 0.21 -0.02 -0.02 0.18 -0.02 -0.02 0.57 -0.03 9 6 0.01 -0.08 -0.01 0.00 0.12 0.01 0.01 -0.17 -0.01 10 1 0.01 -0.21 -0.02 -0.02 0.18 0.02 0.02 -0.57 -0.03 11 6 -0.01 0.06 -0.01 0.02 -0.18 0.00 0.01 -0.12 0.01 12 1 -0.01 0.17 -0.03 0.04 -0.49 0.03 0.01 -0.19 0.02 13 6 0.01 -0.06 -0.01 0.02 -0.18 0.00 -0.01 0.12 0.01 14 1 0.01 -0.17 -0.03 0.04 -0.49 -0.03 -0.01 0.19 0.02 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 0.16 0.07 -0.18 -0.04 0.03 -0.19 0.04 -0.04 -0.02 2 6 0.16 0.07 0.18 0.04 -0.03 -0.19 0.04 -0.04 0.02 3 1 0.30 0.00 -0.35 0.01 0.02 -0.20 -0.14 0.07 0.25 4 1 0.05 -0.11 -0.12 0.15 0.04 -0.06 0.06 0.25 -0.21 5 1 0.05 -0.11 0.12 -0.15 -0.04 -0.06 0.06 0.25 0.21 6 1 0.30 0.00 0.35 -0.01 -0.02 -0.20 -0.14 0.07 -0.25 7 6 -0.14 0.00 0.15 0.02 0.01 0.22 -0.04 -0.03 0.05 8 1 -0.03 -0.12 0.20 -0.23 0.02 0.08 -0.02 0.34 0.04 9 6 -0.14 0.00 -0.15 -0.02 -0.01 0.22 -0.04 -0.03 -0.05 10 1 -0.03 -0.12 -0.20 0.23 -0.02 0.08 -0.02 0.34 -0.04 11 6 -0.05 -0.03 0.11 0.37 0.04 -0.01 0.01 -0.02 0.03 12 1 -0.02 -0.27 -0.08 0.34 0.17 -0.06 -0.01 0.41 -0.07 13 6 -0.05 -0.03 -0.11 -0.37 -0.04 -0.01 0.01 -0.02 -0.03 14 1 -0.02 -0.27 0.08 -0.34 -0.17 -0.06 -0.01 0.41 0.07 7 8 9 B A B Frequencies -- 828.2818 836.2447 967.6325 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 -0.01 0.07 -0.01 0.01 -0.05 -0.01 -0.01 0.02 0.01 2 6 -0.01 0.07 0.01 -0.01 0.05 -0.01 -0.01 0.02 -0.01 3 1 0.31 -0.01 -0.18 0.00 0.03 0.20 0.19 0.01 0.02 4 1 -0.13 -0.21 0.11 -0.02 0.11 -0.14 -0.10 -0.07 0.00 5 1 -0.13 -0.21 -0.11 0.02 -0.11 -0.14 -0.10 -0.07 0.00 6 1 0.31 -0.01 0.18 0.00 -0.03 0.20 0.19 0.01 -0.02 7 6 0.03 -0.05 -0.04 0.00 0.07 0.01 0.00 0.08 0.00 8 1 0.00 0.50 -0.08 0.00 -0.16 0.02 0.01 -0.42 0.02 9 6 0.03 -0.05 0.04 0.00 -0.07 0.01 0.00 0.08 0.00 10 1 0.00 0.50 0.08 0.00 0.16 0.02 0.01 -0.42 -0.02 11 6 -0.03 -0.07 0.00 0.01 0.05 0.00 0.01 -0.10 0.01 12 1 -0.04 0.15 0.03 0.05 -0.62 0.05 -0.03 0.50 -0.02 13 6 -0.03 -0.07 0.00 -0.01 -0.05 0.00 0.01 -0.10 -0.01 14 1 -0.04 0.15 -0.03 -0.05 0.62 0.05 -0.03 0.50 0.02 10 11 12 B A A Frequencies -- 973.5258 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 0.10 -0.03 -0.16 0.02 -0.05 -0.02 -0.14 0.04 0.13 2 6 0.10 -0.03 0.16 -0.02 0.05 -0.02 0.14 -0.04 0.13 3 1 -0.08 0.05 0.01 0.01 0.02 0.17 -0.02 -0.05 -0.15 4 1 0.23 0.29 -0.28 -0.01 0.09 -0.14 -0.21 -0.25 0.26 5 1 0.23 0.29 0.28 0.01 -0.09 -0.14 0.21 0.25 0.26 6 1 -0.08 0.05 -0.01 -0.01 -0.02 0.17 0.02 0.05 -0.15 7 6 0.12 0.02 -0.21 0.01 -0.14 0.01 -0.01 -0.04 -0.03 8 1 0.14 -0.15 -0.17 -0.04 0.63 -0.04 -0.12 0.09 -0.10 9 6 0.12 0.02 0.21 -0.01 0.14 0.01 0.01 0.04 -0.03 10 1 0.14 -0.15 0.17 0.04 -0.63 -0.04 0.12 -0.09 -0.10 11 6 -0.23 -0.01 0.00 -0.01 0.03 0.00 0.06 0.08 -0.07 12 1 -0.22 0.02 0.08 0.00 -0.15 0.04 0.08 -0.25 -0.38 13 6 -0.23 -0.01 0.00 0.01 -0.03 0.00 -0.06 -0.08 -0.07 14 1 -0.22 0.02 -0.08 0.00 0.15 0.04 -0.08 0.25 -0.38 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 0.05 0.14 -0.05 0.02 -0.01 0.10 0.01 0.02 -0.07 2 6 -0.05 -0.14 -0.05 0.02 -0.01 -0.10 -0.01 -0.02 -0.07 3 1 0.05 0.00 -0.39 0.11 0.01 0.14 -0.04 -0.02 -0.19 4 1 0.23 -0.07 0.25 0.35 0.01 0.32 0.01 0.05 -0.11 5 1 -0.23 0.07 0.25 0.35 0.01 -0.32 -0.01 -0.05 -0.11 6 1 -0.05 0.00 -0.39 0.11 0.01 -0.14 0.04 0.02 -0.19 7 6 0.02 -0.04 0.00 0.01 0.01 0.05 -0.14 0.00 0.12 8 1 0.13 0.05 0.06 0.37 0.04 0.24 -0.24 -0.02 0.07 9 6 -0.02 0.04 0.00 0.01 0.01 -0.05 0.14 0.00 0.12 10 1 -0.13 -0.05 0.06 0.37 0.04 -0.24 0.24 0.02 0.07 11 6 -0.05 0.11 0.03 -0.09 -0.01 0.04 -0.13 0.01 0.02 12 1 -0.03 -0.26 0.30 -0.08 0.01 0.11 -0.11 -0.08 -0.56 13 6 0.05 -0.11 0.03 -0.09 -0.01 -0.04 0.13 -0.01 0.02 14 1 0.03 0.26 0.30 -0.08 0.01 -0.11 0.11 0.08 -0.56 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 -0.04 0.01 0.01 0.08 -0.01 -0.04 0.00 -0.02 2 6 0.00 -0.04 -0.01 -0.01 -0.08 -0.01 0.04 0.00 -0.02 3 1 0.46 0.05 0.34 0.43 0.07 0.04 0.04 0.00 -0.02 4 1 -0.30 -0.03 -0.22 -0.46 -0.11 -0.23 -0.11 -0.01 -0.08 5 1 -0.30 -0.03 0.22 0.46 0.11 -0.23 0.11 0.01 -0.08 6 1 0.46 0.05 -0.34 -0.43 -0.07 0.04 -0.04 0.00 -0.02 7 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.00 8 1 0.06 -0.02 0.04 -0.09 -0.01 -0.03 0.58 0.05 0.30 9 6 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 10 1 0.06 -0.02 -0.04 0.09 0.01 -0.03 -0.58 -0.05 0.30 11 6 -0.02 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 12 1 -0.01 -0.10 0.06 -0.01 0.00 0.12 0.01 -0.01 -0.21 13 6 -0.02 0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.02 14 1 -0.01 -0.10 -0.06 0.01 0.00 0.12 -0.01 0.01 -0.21 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 0.00 0.04 0.03 0.00 0.04 0.01 0.02 2 6 0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.01 -0.02 3 1 0.08 0.01 0.04 0.42 0.10 0.30 -0.18 -0.05 -0.19 4 1 0.14 0.04 0.06 0.31 0.01 0.23 -0.22 0.02 -0.18 5 1 0.14 0.04 -0.06 -0.31 -0.01 0.23 -0.22 0.02 0.18 6 1 0.08 0.01 -0.04 -0.42 -0.10 0.30 -0.18 -0.05 0.19 7 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.06 0.00 -0.03 8 1 -0.33 -0.02 -0.15 0.01 0.00 -0.01 0.38 0.03 0.20 9 6 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.06 0.00 0.03 10 1 -0.33 -0.02 0.15 -0.01 0.00 -0.01 0.38 0.03 -0.20 11 6 0.01 0.00 0.02 0.02 -0.01 0.00 0.02 -0.01 -0.07 12 1 -0.01 0.04 0.58 0.02 0.00 -0.26 0.01 0.04 0.39 13 6 0.01 0.00 -0.02 -0.02 0.01 0.00 0.02 -0.01 0.07 14 1 -0.01 0.04 -0.58 -0.02 0.00 -0.26 0.01 0.04 -0.39 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 -0.05 -0.02 0.05 0.00 0.02 -0.07 0.26 0.05 0.07 2 6 -0.05 -0.02 -0.05 0.00 -0.02 -0.07 -0.26 -0.05 0.07 3 1 0.29 -0.15 -0.37 -0.27 0.14 0.37 -0.34 0.01 -0.08 4 1 0.15 0.43 -0.20 -0.12 -0.44 0.23 -0.24 -0.13 -0.13 5 1 0.15 0.43 0.20 0.12 0.44 0.23 0.24 0.13 -0.13 6 1 0.29 -0.15 0.37 0.27 -0.14 0.37 0.34 -0.01 -0.08 7 6 0.00 0.00 0.01 -0.03 0.00 0.01 0.07 0.00 -0.02 8 1 0.00 0.00 0.00 0.01 0.00 0.04 0.02 -0.01 -0.05 9 6 0.00 0.00 -0.01 0.03 0.00 0.01 -0.07 0.00 -0.02 10 1 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.01 -0.05 11 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 0.01 0.01 12 1 0.01 -0.01 -0.05 -0.02 0.00 0.08 0.07 -0.04 -0.44 13 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.07 -0.01 0.01 14 1 0.01 -0.01 0.05 0.02 0.00 0.08 -0.07 0.04 -0.44 25 26 27 B A A Frequencies -- 1456.5759 1494.9741 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 0.12 0.01 0.18 -0.10 0.00 -0.12 0.01 0.00 0.05 2 6 0.12 0.01 -0.18 0.10 0.00 -0.12 -0.01 0.00 0.05 3 1 -0.26 -0.08 -0.20 -0.03 0.02 0.02 0.05 0.03 0.07 4 1 -0.41 -0.05 -0.21 -0.06 -0.07 -0.02 0.12 -0.02 0.10 5 1 -0.41 -0.05 0.21 0.06 0.07 -0.02 -0.12 0.02 0.10 6 1 -0.26 -0.08 0.20 0.03 -0.02 0.02 -0.05 -0.03 0.07 7 6 0.06 0.00 0.04 0.27 0.01 -0.03 0.34 0.04 0.31 8 1 -0.27 -0.02 -0.12 -0.29 -0.02 -0.30 0.01 0.02 0.18 9 6 0.06 0.00 -0.04 -0.27 -0.01 -0.03 -0.34 -0.04 0.31 10 1 -0.27 -0.02 0.12 0.29 0.02 -0.30 -0.01 -0.02 0.18 11 6 -0.09 0.00 0.09 -0.07 0.01 0.21 -0.16 -0.04 -0.39 12 1 -0.07 0.00 -0.07 -0.03 -0.03 -0.41 -0.18 0.00 0.01 13 6 -0.09 0.00 -0.09 0.07 -0.01 0.21 0.16 0.04 -0.39 14 1 -0.07 0.00 0.07 0.03 0.03 -0.41 0.18 0.00 0.01 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 -0.01 0.00 -0.07 0.01 -0.06 -0.01 0.02 -0.06 -0.01 2 6 -0.01 0.00 0.07 -0.01 0.06 -0.01 0.02 -0.06 0.01 3 1 -0.03 -0.02 -0.05 0.03 0.54 -0.19 0.03 0.52 -0.18 4 1 -0.06 0.05 -0.08 -0.21 0.20 0.29 -0.23 0.21 0.30 5 1 -0.06 0.05 0.08 0.21 -0.20 0.29 -0.23 0.21 -0.30 6 1 -0.03 -0.02 0.05 -0.03 -0.54 -0.19 0.03 0.52 0.18 7 6 0.21 0.03 0.35 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.21 0.03 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.26 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.15 -0.04 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.19 0.00 0.08 -0.01 0.00 0.00 0.01 0.00 0.00 13 6 -0.15 -0.04 0.41 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 0.00 -0.08 0.01 0.00 0.00 0.01 0.00 0.00 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 -0.02 0.00 0.04 -0.03 -0.01 0.04 0.00 0.00 0.00 2 6 0.02 0.00 0.04 -0.03 -0.01 -0.04 0.00 0.00 0.00 3 1 0.01 0.40 -0.11 0.01 0.42 -0.12 0.00 0.00 0.00 4 1 0.29 -0.32 -0.38 0.28 -0.31 -0.37 0.00 0.00 0.01 5 1 -0.29 0.32 -0.38 0.28 -0.31 0.37 0.00 0.00 -0.01 6 1 -0.01 -0.40 -0.11 0.01 0.42 0.12 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.18 -0.01 -0.34 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.18 -0.01 0.34 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.59 -0.03 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.59 -0.03 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 5 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.02 0.02 0.00 -0.04 0.02 0.00 -0.05 8 1 -0.15 0.01 0.28 -0.27 0.02 0.53 -0.29 0.02 0.56 9 6 -0.01 0.00 -0.02 0.02 0.00 0.04 -0.02 0.00 -0.05 10 1 0.15 -0.01 0.28 -0.27 0.02 -0.53 0.29 -0.02 0.56 11 6 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 12 1 0.63 0.03 0.01 -0.38 -0.02 -0.01 -0.31 -0.02 -0.01 13 6 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 14 1 -0.63 -0.03 0.01 -0.38 -0.02 0.01 0.31 0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 679.54163 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: 143.73 398.32 658.41 783.88 864.81 (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 0.305952D-44 -44.514346 -102.498070 Total V=0 0.767943D+13 12.885329 29.669567 Vib (Bot) 0.207796D-56 -56.682363 -130.515963 Vib (Bot) 1 0.205440D+01 0.312686 0.719985 Vib (Bot) 2 0.695611D+00 -0.157634 -0.362965 Vib (Bot) 3 0.372409D+00 -0.428980 -0.987763 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 0.717312 1.651673 Vib (V=0) 1 0.261437D+01 0.417368 0.961024 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 0.000008693 0.000008711 0.000008766 2 6 -0.000012848 -0.000007473 -0.000002717 3 1 -0.000003337 0.000003680 -0.000007877 4 1 -0.000010128 -0.000001390 0.000003137 5 1 0.000001226 0.000004043 0.000009823 6 1 0.000007722 -0.000004987 0.000001493 7 6 0.000006833 -0.000009501 0.000001153 8 1 -0.000000561 0.000002059 -0.000001729 9 6 -0.000001855 0.000008017 -0.000008401 10 1 0.000001398 -0.000002308 0.000000510 11 6 -0.000003004 -0.000006662 -0.000001684 12 1 0.000003157 0.000004563 -0.000000929 13 6 0.000003897 0.000006396 0.000000383 14 1 -0.000001194 -0.000005148 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012848 RMS 0.000005619 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)= 0.00042759 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.58D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87339 0.00001 0.00000 0.00002 0.00002 2.87341 R2 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R3 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R4 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R5 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R6 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R7 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R8 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R9 2.73910 0.00001 0.00000 0.00001 0.00001 2.73911 R10 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R11 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R12 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R13 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R14 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 A1 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A2 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A3 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A4 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 A5 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A6 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A7 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A8 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A9 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A10 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 A11 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A12 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A13 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A14 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A15 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A16 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A17 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A18 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A19 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A20 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A21 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A22 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A23 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A24 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 D1 0.46778 0.00000 0.00000 -0.00095 -0.00095 0.46683 D2 2.49600 0.00000 0.00000 -0.00101 -0.00101 2.49500 D3 -1.67566 0.00000 0.00000 -0.00094 -0.00094 -1.67660 D4 -1.56043 0.00000 0.00000 -0.00090 -0.00090 -1.56134 D5 0.46778 0.00000 0.00000 -0.00095 -0.00095 0.46683 D6 2.57931 0.00000 0.00000 -0.00089 -0.00089 2.57842 D7 2.57931 0.00000 0.00000 -0.00089 -0.00089 2.57842 D8 -1.67566 0.00000 0.00000 -0.00094 -0.00094 -1.67660 D9 0.43587 0.00000 0.00000 -0.00088 -0.00088 0.43498 D10 -0.31534 0.00000 0.00000 0.00063 0.00063 -0.31471 D11 2.86049 0.00000 0.00000 0.00063 0.00063 2.86112 D12 1.81227 0.00000 0.00000 0.00070 0.00070 1.81296 D13 -1.29509 0.00000 0.00000 0.00070 0.00070 -1.29439 D14 -2.45410 0.00000 0.00000 0.00060 0.00060 -2.45351 D15 0.72173 0.00000 0.00000 0.00060 0.00060 0.72232 D16 -0.31534 0.00000 0.00000 0.00063 0.00063 -0.31471 D17 2.86049 0.00000 0.00000 0.00063 0.00063 2.86112 D18 -2.45410 0.00000 0.00000 0.00060 0.00060 -2.45351 D19 0.72173 0.00000 0.00000 0.00060 0.00060 0.72232 D20 1.81227 0.00000 0.00000 0.00070 0.00070 1.81296 D21 -1.29509 0.00000 0.00000 0.00070 0.00070 -1.29439 D22 0.13133 0.00000 0.00000 -0.00023 -0.00023 0.13110 D23 -3.01109 0.00000 0.00000 -0.00028 -0.00028 -3.01137 D24 -3.01109 0.00000 0.00000 -0.00028 -0.00028 -3.01137 D25 0.12967 0.00000 0.00000 -0.00032 -0.00032 0.12935 D26 -3.11350 0.00000 0.00000 -0.00006 -0.00006 -3.11356 D27 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 D28 0.02896 0.00000 0.00000 -0.00001 -0.00001 0.02894 D29 3.13433 0.00000 0.00000 -0.00002 -0.00002 3.13432 D30 0.02896 0.00000 0.00000 -0.00001 -0.00001 0.02894 D31 3.13433 0.00000 0.00000 -0.00002 -0.00002 3.13432 D32 -3.11350 0.00000 0.00000 -0.00006 -0.00006 -3.11356 D33 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-5.946901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1261 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1234 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1234 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4833 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4495 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3428 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3428 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8639 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.6138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6883 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.6697 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.3598 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.8639 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3521 -DE/DX = 0.0 ! ! A9 A(1,2,11) 114.6138 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6883 -DE/DX = 0.0 ! ! A11 A(5,2,11) 109.3598 -DE/DX = 0.0 ! ! A12 A(6,2,11) 107.6697 -DE/DX = 0.0 ! ! A13 A(8,7,9) 117.4872 -DE/DX = 0.0 ! ! A14 A(8,7,11) 121.9957 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.5171 -DE/DX = 0.0 ! ! A16 A(7,9,10) 117.4872 -DE/DX = 0.0 ! ! A17 A(7,9,13) 120.5171 -DE/DX = 0.0 ! ! A18 A(10,9,13) 121.9957 -DE/DX = 0.0 ! ! A19 A(2,11,7) 122.5156 -DE/DX = 0.0 ! ! A20 A(2,11,12) 115.7937 -DE/DX = 0.0 ! ! A21 A(7,11,12) 121.6608 -DE/DX = 0.0 ! ! A22 A(1,13,9) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,13,14) 115.7937 -DE/DX = 0.0 ! ! A24 A(9,13,14) 121.6608 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 26.8021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 143.0105 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -96.0081 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -89.4063 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 26.8021 -DE/DX = 0.0 ! ! D6 D(4,1,2,11) 147.7835 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 147.7835 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -96.0081 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 24.9734 -DE/DX = 0.0 ! ! D10 D(2,1,13,9) -18.0675 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 163.894 -DE/DX = 0.0 ! ! D12 D(3,1,13,9) 103.8353 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -74.2032 -DE/DX = 0.0 ! ! D14 D(4,1,13,9) -140.6097 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 41.3518 -DE/DX = 0.0 ! ! D16 D(1,2,11,7) -18.0675 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 163.894 -DE/DX = 0.0 ! ! D18 D(5,2,11,7) -140.6097 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) 41.3518 -DE/DX = 0.0 ! ! D20 D(6,2,11,7) 103.8353 -DE/DX = 0.0 ! ! D21 D(6,2,11,12) -74.2032 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 7.5248 -DE/DX = 0.0 ! ! D23 D(8,7,9,13) -172.5227 -DE/DX = 0.0 ! ! D24 D(11,7,9,10) -172.5227 -DE/DX = 0.0 ! ! D25 D(11,7,9,13) 7.4298 -DE/DX = 0.0 ! ! D26 D(8,7,11,2) -178.3906 -DE/DX = 0.0 ! ! D27 D(8,7,11,12) -0.4656 -DE/DX = 0.0 ! ! D28 D(9,7,11,2) 1.6591 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) 179.5841 -DE/DX = 0.0 ! ! D30 D(7,9,13,1) 1.6591 -DE/DX = 0.0 ! ! D31 D(7,9,13,14) 179.5841 -DE/DX = 0.0 ! ! D32 D(10,9,13,1) -178.3906 -DE/DX = 0.0 ! ! D33 D(10,9,13,14) -0.4656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RAM1|ZDO|C6H8|JL5810|15-Mar-2013|0||#N Geom=All Check Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cyclohexa-1,3-dien e AM1 optimisation frequency||0,1|C,5.7166485539,1.0397998772,2.079663 2066|C,5.9112687278,-0.405747509,2.5092405873|H,5.0311180698,1.0747315 195,1.1869994233|H,6.7050014447,1.4551498035,1.7438652551|H,5.76659981 8,-1.0725307673,1.6167226573|H,6.9731087243,-0.5528263021,2.854036969| C,4.3703204404,0.0135303496,4.4051193505|H,3.7291165251,-0.3254395041, 5.2317961054|C,4.4985659489,1.4427639315,4.2006456607|H,4.0528018274,2 .1056702371,4.9564809985|C,5.016265762,-0.8503509831,3.6054218739|H,4. 9377021255,-1.9385534637,3.7477769222|C,5.1415144718,1.9225312105,3.12 38481289|H,5.2440689029,3.0035839934,2.946564986||Version=EM64W-G09Rev 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:04:10 2013.