Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\cycloopt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37892 -1.20209 -1.16437 H -0.08269 -0.93703 -2.1578 C 0.50311 -1.09173 -0.14093 H 1.47492 -0.67605 -0.30737 C -2.25839 -1.8284 0.37587 C -1.8039 -1.72641 -0.89717 H -3.22444 -2.24396 0.57323 H -2.43743 -1.99806 -1.71554 C 0.10385 -1.60052 1.25478 H 0.69129 -1.11743 2.0074 H 0.27764 -2.65587 1.2854 C -1.38428 -1.31031 1.53077 H -1.53679 -0.25454 1.61444 H -1.66088 -1.78731 2.44775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3556 estimate D2E/DX2 ! ! R3 R(1,6) 1.5417 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,9) 1.5383 estimate D2E/DX2 ! ! R6 R(5,6) 1.3556 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,12) 1.5383 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0436 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0688 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.8834 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.3409 estimate D2E/DX2 ! ! A5 A(1,3,9) 119.2886 estimate D2E/DX2 ! ! A6 A(4,3,9) 120.3553 estimate D2E/DX2 ! ! A7 A(6,5,7) 120.3409 estimate D2E/DX2 ! ! A8 A(6,5,12) 119.2886 estimate D2E/DX2 ! ! A9 A(7,5,12) 120.3553 estimate D2E/DX2 ! ! A10 A(1,6,5) 119.8834 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0688 estimate D2E/DX2 ! ! A12 A(5,6,8) 120.0436 estimate D2E/DX2 ! ! A13 A(3,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(3,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(3,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.722 estimate D2E/DX2 ! ! A19 A(5,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(5,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(5,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 4.2843 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -174.2995 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -176.4621 estimate D2E/DX2 ! ! D4 D(6,1,3,9) 4.9542 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -167.9138 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 11.3396 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 12.8327 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -167.9138 estimate D2E/DX2 ! ! D9 D(1,3,9,10) -157.4415 estimate D2E/DX2 ! ! D10 D(1,3,9,11) 82.7473 estimate D2E/DX2 ! ! D11 D(1,3,9,12) -37.3331 estimate D2E/DX2 ! ! D12 D(4,3,9,10) 23.975 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -95.8362 estimate D2E/DX2 ! ! D14 D(4,3,9,12) 144.0834 estimate D2E/DX2 ! ! D15 D(7,5,6,1) -176.4621 estimate D2E/DX2 ! ! D16 D(7,5,6,8) 4.2843 estimate D2E/DX2 ! ! D17 D(12,5,6,1) 4.9542 estimate D2E/DX2 ! ! D18 D(12,5,6,8) -174.2995 estimate D2E/DX2 ! ! D19 D(6,5,12,9) -37.3331 estimate D2E/DX2 ! ! D20 D(6,5,12,13) 82.7473 estimate D2E/DX2 ! ! D21 D(6,5,12,14) -157.4415 estimate D2E/DX2 ! ! D22 D(7,5,12,9) 144.0834 estimate D2E/DX2 ! ! D23 D(7,5,12,13) -95.8362 estimate D2E/DX2 ! ! D24 D(7,5,12,14) 23.975 estimate D2E/DX2 ! ! D25 D(3,9,12,5) 51.5413 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,5) 172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 53.5574 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -66.2681 estimate D2E/DX2 ! ! D31 D(11,9,12,5) -67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 173.3829 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5574 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378915 -1.202088 -1.164369 2 1 0 -0.082693 -0.937034 -2.157797 3 6 0 0.503109 -1.091728 -0.140929 4 1 0 1.474915 -0.676048 -0.307368 5 6 0 -2.258389 -1.828397 0.375869 6 6 0 -1.803904 -1.726406 -0.897165 7 1 0 -3.224438 -2.243964 0.573234 8 1 0 -2.437434 -1.998063 -1.715543 9 6 0 0.103851 -1.600522 1.254777 10 1 0 0.691288 -1.117435 2.007402 11 1 0 0.277642 -2.655870 1.285398 12 6 0 -1.384279 -1.310308 1.530768 13 1 0 -1.536792 -0.254543 1.614444 14 1 0 -1.660883 -1.787310 2.447752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355572 2.105908 0.000000 4 H 2.108994 2.432764 1.070000 0.000000 5 C 2.509386 3.456536 2.904416 3.966394 0.000000 6 C 1.541719 2.274833 2.509386 3.493103 1.355572 7 H 3.493103 4.363159 3.966394 5.031674 1.070000 8 H 2.274833 2.620339 3.456536 4.363159 2.105908 9 C 2.498816 3.481476 1.538270 2.274812 2.530727 10 H 3.348527 4.240338 2.156710 2.483355 3.444991 11 H 2.923338 3.865207 2.128798 2.808925 2.818405 12 C 2.878581 3.929245 2.530727 3.457748 1.538270 13 H 3.155997 4.099999 2.818405 3.597417 2.128798 14 H 3.877285 4.942138 3.444991 4.319585 2.156710 6 7 8 9 10 6 C 0.000000 7 H 2.108994 0.000000 8 H 1.070000 2.432764 0.000000 9 C 2.878581 3.457748 3.929245 0.000000 10 H 3.877285 4.319585 4.942138 1.070000 0.000000 11 H 3.155997 3.597417 4.099999 1.070000 1.749050 12 C 2.498816 2.274812 3.481476 1.541079 2.138308 13 H 2.923338 2.808925 3.865207 2.152377 2.421434 14 H 3.348527 2.483355 4.240338 2.138308 2.485025 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 3.027674 1.070000 0.000000 14 H 2.421434 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 0.769510 1.268134 2 1 0 0.168618 1.299273 2.189608 3 6 0 -0.045588 1.451492 0.100160 4 1 0 0.073076 2.514775 0.084431 5 6 0 0.045588 -1.451492 0.100160 6 6 0 -0.045588 -0.769510 1.268134 7 1 0 -0.073076 -2.514775 0.084431 8 1 0 -0.168618 -1.299273 2.189608 9 6 0 -0.353965 0.684427 -1.197064 10 1 0 -0.018506 1.242375 -2.046217 11 1 0 -1.413013 0.543228 -1.255194 12 6 0 0.353965 -0.684427 -1.197064 13 1 0 1.413013 -0.543228 -1.255194 14 1 0 0.018506 -1.242375 -2.046217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 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 262144 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 131.3698807393 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=879026. 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) = 0.510118063814E-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 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872161 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 4.124327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908560 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.908560 0.000000 14 H 0.000000 0.916084 Mulliken atomic charges: 1 1 C -0.140273 2 H 0.127896 3 C -0.166491 4 H 0.127839 5 C -0.166491 6 C -0.140273 7 H 0.127839 8 H 0.127896 9 C -0.124327 10 H 0.083916 11 H 0.091440 12 C -0.124327 13 H 0.091440 14 H 0.083916 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 3 C -0.038652 5 C -0.038652 6 C -0.012377 9 C 0.051029 12 C 0.051029 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= 1.313698807393D+02 E-N=-2.207552429113D+02 KE=-2.017325240387D+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 -0.047123015 -0.023588424 0.045101019 2 1 -0.003072771 0.004104412 -0.018812588 3 6 -0.048182767 -0.022195407 0.013153818 4 1 0.018341647 0.004170461 0.003232845 5 6 0.049659174 0.022224308 -0.005223479 6 6 0.060165308 0.023843725 0.024954093 7 1 -0.015943952 -0.004123526 0.009646085 8 1 -0.003897724 -0.004240858 -0.018628593 9 6 -0.024979200 0.037141641 -0.052113439 10 1 0.020310238 0.016049170 0.023419497 11 1 0.006433911 -0.035386656 0.000662697 12 6 0.004600521 -0.037540550 -0.057348189 13 1 -0.005810784 0.035398854 0.002684353 14 1 -0.010500584 -0.015857148 0.029271881 ------------------------------------------------------------------- Cartesian Forces: Max 0.060165308 RMS 0.027407568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541556 RMS 0.014721094 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31473520D-02 EMin= 4.85562790D-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)= 0.04082084 RMS(Int)= 0.00043358 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 8.97D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R4 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R5 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R6 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R7 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R8 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R9 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R10 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R11 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R12 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 A1 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A2 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A3 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A4 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A5 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A6 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A7 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A8 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A9 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A10 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A11 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A12 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A13 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A14 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A15 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A16 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A17 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A22 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A23 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D2 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D3 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D4 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D5 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D6 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D7 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D8 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D9 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D10 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D11 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D12 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D13 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D14 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D15 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D16 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D17 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D18 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D19 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D20 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D21 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D22 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D23 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D24 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D25 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D26 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D27 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D28 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D29 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D30 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D31 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D32 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D33 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.142852 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420813 -1.214430 -1.132542 2 1 0 -0.158287 -0.945661 -2.154846 3 6 0 0.455101 -1.109007 -0.124516 4 1 0 1.451263 -0.694957 -0.275596 5 6 0 -2.207713 -1.811066 0.373784 6 6 0 -1.753376 -1.713894 -0.882636 7 1 0 -3.190961 -2.224862 0.594231 8 1 0 -2.365854 -1.989514 -1.740055 9 6 0 0.091012 -1.596424 1.234041 10 1 0 0.710329 -1.093793 2.002945 11 1 0 0.275938 -2.689610 1.262235 12 6 0 -1.379758 -1.314568 1.506829 13 1 0 -1.543582 -0.220969 1.591982 14 1 0 -1.680221 -1.810958 2.450612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089157 0.000000 3 C 1.339573 2.127244 0.000000 4 H 2.123412 2.486983 1.089313 0.000000 5 C 2.412054 3.367944 2.798529 3.880142 0.000000 6 C 1.444867 2.180140 2.412054 3.417081 1.339573 7 H 3.417081 4.288461 3.880142 4.964621 1.089313 8 H 2.180140 2.476900 3.367944 4.288461 2.127244 9 C 2.451244 3.459797 1.488560 2.223045 2.463788 10 H 3.335464 4.250137 2.142770 2.428951 3.418131 11 H 2.897685 3.860875 2.110328 2.779381 2.780235 12 C 2.809962 3.877622 2.463788 3.402299 1.488560 13 H 3.109760 4.059919 2.780235 3.561125 2.110328 14 H 3.844600 4.926994 3.418131 4.299287 2.142770 6 7 8 9 10 6 C 0.000000 7 H 2.123412 0.000000 8 H 1.089157 2.486983 0.000000 9 C 2.809962 3.402299 3.877622 0.000000 10 H 3.844600 4.299287 4.926994 1.107884 0.000000 11 H 3.109760 3.561125 4.059919 1.109076 1.812176 12 C 2.451244 2.223045 3.459797 1.522176 2.159477 13 H 2.897685 2.779381 3.860875 2.166078 2.451699 14 H 3.335464 2.428951 4.250137 2.159477 2.535639 11 12 13 14 11 H 0.000000 12 C 2.166078 0.000000 13 H 3.084408 1.109076 0.000000 14 H 2.451699 1.107884 1.812176 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047328 0.720882 1.246408 2 1 0 0.182160 1.224980 2.202424 3 6 0 -0.047328 1.398464 0.094723 4 1 0 0.064171 2.481481 0.059443 5 6 0 0.047328 -1.398464 0.094723 6 6 0 -0.047328 -0.720882 1.246408 7 1 0 -0.064171 -2.481481 0.059443 8 1 0 -0.182160 -1.224980 2.202424 9 6 0 -0.347161 0.677299 -1.172492 10 1 0 -0.000834 1.267819 -2.043556 11 1 0 -1.445784 0.536752 -1.230140 12 6 0 0.347161 -0.677299 -1.172492 13 1 0 1.445784 -0.536752 -1.230140 14 1 0 0.000834 -1.267819 -2.043556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120189 5.1381497 2.7768502 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 262144 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 132.6018579918 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725849490E-01 A.U. after 11 cycles Convg = 0.4101D-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 0.000810107 0.000258059 -0.003155280 2 1 0.000728635 0.003181872 -0.007137594 3 6 0.002150416 -0.001680106 0.002611978 4 1 0.006986314 0.000388519 0.000842621 5 6 -0.001068585 0.001701282 0.003198943 6 6 -0.001890972 -0.000279217 -0.002650457 7 1 -0.006214512 -0.000373412 0.003303020 8 1 -0.003244223 -0.003231114 -0.006374589 9 6 -0.004109285 0.013314791 -0.005151034 10 1 0.005062763 0.001845711 0.006259152 11 1 0.002788746 -0.009033718 0.003015831 12 6 0.001997755 -0.013356124 -0.006190797 13 1 -0.001528460 0.009058388 0.003753641 14 1 -0.002468696 -0.001794933 0.007674566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013356124 RMS 0.004993409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011530207 RMS 0.003798471 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 --- 0.59620 RFO step: Lambda=-4.64709805D-03 EMin= 4.83274796D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604803 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 6.08D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R4 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R5 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R6 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R7 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R8 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R9 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R10 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R11 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R12 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 A1 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A2 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A3 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A4 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A5 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A6 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A7 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A8 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A9 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A10 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A11 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A12 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A13 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A14 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A15 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A16 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A17 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A22 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A23 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D2 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D3 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D4 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D5 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D6 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D7 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D8 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D9 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D10 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D11 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D12 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D13 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D14 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D15 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D16 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D17 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D18 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D19 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D20 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D21 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D22 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D23 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D24 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D25 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D26 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D27 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D28 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D29 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D30 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D31 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D32 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D33 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.138516 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415488 -1.227456 -1.154468 2 1 0 -0.157494 -0.955697 -2.190784 3 6 0 0.468461 -1.124108 -0.140445 4 1 0 1.490529 -0.744466 -0.289185 5 6 0 -2.225931 -1.796060 0.363623 6 6 0 -1.766251 -1.701017 -0.901268 7 1 0 -3.232552 -2.175399 0.595335 8 1 0 -2.379540 -1.979731 -1.773370 9 6 0 0.100615 -1.562640 1.237028 10 1 0 0.711286 -1.020493 2.008132 11 1 0 0.334731 -2.661592 1.317424 12 6 0 -1.387598 -1.348318 1.513311 13 1 0 -1.578538 -0.248521 1.664827 14 1 0 -1.679151 -1.884218 2.456312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101983 0.000000 3 C 1.349181 2.150366 0.000000 4 H 2.148231 2.525209 1.100398 0.000000 5 C 2.430147 3.392586 2.822296 3.917153 0.000000 6 C 1.453592 2.192363 2.430147 3.449095 1.349181 7 H 3.449095 4.325057 3.917153 5.013726 1.100398 8 H 2.192363 2.482009 3.392586 4.325057 2.150366 9 C 2.469406 3.490688 1.491662 2.220495 2.496024 10 H 3.363702 4.288342 2.164736 2.441532 3.454440 11 H 2.954627 3.931907 2.122999 2.755438 2.866333 12 C 2.841944 3.922707 2.496024 3.449238 1.491662 13 H 3.203033 4.169557 2.866333 3.671961 2.122999 14 H 3.881483 4.977258 3.454440 4.345534 2.164736 6 7 8 9 10 6 C 0.000000 7 H 2.148231 0.000000 8 H 1.101983 2.525209 0.000000 9 C 2.841944 3.449238 3.922707 0.000000 10 H 3.881483 4.345534 4.977258 1.123140 0.000000 11 H 3.203033 3.671961 4.169557 1.126486 1.819911 12 C 2.469406 2.220495 3.490688 1.528739 2.181200 13 H 2.954627 2.755438 3.931907 2.174736 2.440716 14 H 3.363702 2.441532 4.288342 2.181200 2.580906 11 12 13 14 11 H 0.000000 12 C 2.174736 0.000000 13 H 3.099065 1.126486 0.000000 14 H 2.440716 1.123140 1.819911 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043850 0.725472 1.260426 2 1 0 0.190133 1.226353 2.231037 3 6 0 -0.043850 1.410466 0.101383 4 1 0 0.045003 2.506459 0.059184 5 6 0 0.043850 -1.410466 0.101383 6 6 0 -0.043850 -0.725472 1.260426 7 1 0 -0.045003 -2.506459 0.059184 8 1 0 -0.190133 -1.226353 2.231037 9 6 0 -0.306181 0.700367 -1.183917 10 1 0 0.089962 1.287313 -2.055701 11 1 0 -1.423072 0.613119 -1.301866 12 6 0 0.306181 -0.700367 -1.183917 13 1 0 1.423072 -0.613119 -1.301866 14 1 0 -0.089962 -1.287313 -2.055701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 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 262144 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 131.8681050787 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=2.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678672224E-01 A.U. after 11 cycles Convg = 0.2468D-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 0.002803774 0.001348141 0.004121209 2 1 -0.000280725 -0.000295663 0.002098109 3 6 -0.004740894 -0.000995429 -0.001942851 4 1 -0.001145404 -0.001828740 0.000166025 5 6 0.003722797 0.000975500 -0.003525735 6 6 -0.001131079 -0.001315398 0.004863475 7 1 0.001126014 0.001828360 -0.000270177 8 1 0.001016567 0.000310067 0.001854382 9 6 -0.004521554 0.002688955 -0.002278970 10 1 -0.001625359 -0.000859934 -0.001984253 11 1 0.000767565 0.001376287 0.001443132 12 6 0.003402026 -0.002710870 -0.003734439 13 1 -0.000195001 -0.001365079 0.001632325 14 1 0.000801272 0.000843803 -0.002442233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863475 RMS 0.002266840 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=-1.45085927D-03 EMin= 3.87942320D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891831 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 6.07D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R4 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R5 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R6 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R7 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R8 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R9 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R10 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R11 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R12 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 A1 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A2 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A3 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A4 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A5 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A6 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A7 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A8 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A9 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A10 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A11 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A12 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A13 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A14 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A15 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A16 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A17 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A22 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A23 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D2 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D3 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D4 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D5 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D6 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D7 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D8 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D9 -2.70148 0.00023 0.00025 0.06597 0.06641 -2.63508 D10 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D11 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D12 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D13 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D14 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D15 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D16 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D17 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D18 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D19 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D20 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D21 -2.70148 0.00023 0.00025 0.06597 0.06641 -2.63508 D22 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D23 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D24 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D25 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D26 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D27 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D28 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D29 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D30 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D31 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D32 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D33 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.159966 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413841 -1.240028 -1.158720 2 1 0 -0.147392 -0.990974 -2.198190 3 6 0 0.466946 -1.139025 -0.149386 4 1 0 1.503574 -0.805543 -0.306481 5 6 0 -2.227754 -1.781208 0.354631 6 6 0 -1.769335 -1.688473 -0.904730 7 1 0 -3.251027 -2.114429 0.583462 8 1 0 -2.391676 -1.944493 -1.776893 9 6 0 0.098644 -1.533035 1.233738 10 1 0 0.680743 -0.936042 1.985241 11 1 0 0.388482 -2.614732 1.373077 12 6 0 -1.386904 -1.377948 1.509740 13 1 0 -1.608599 -0.294917 1.736423 14 1 0 -1.658781 -1.968868 2.424558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101599 0.000000 3 C 1.343406 2.144044 0.000000 4 H 2.142794 2.517665 1.100221 0.000000 5 C 2.423507 3.386631 2.815642 3.913029 0.000000 6 C 1.450165 2.188662 2.423507 3.442296 1.343406 7 H 3.442296 4.316513 3.913029 5.011128 1.100221 8 H 2.188662 2.474570 3.386631 4.316513 2.144044 9 C 2.464213 3.483173 1.484562 2.208019 2.499309 10 H 3.342904 4.264964 2.154889 2.438456 3.439847 11 H 2.990573 3.959507 2.121735 2.708784 2.928597 12 C 2.843686 3.928725 2.499309 3.461383 1.484562 13 H 3.271473 4.254504 2.928597 3.757634 2.121735 14 H 3.862767 4.960885 3.439847 4.337326 2.154889 6 7 8 9 10 6 C 0.000000 7 H 2.142794 0.000000 8 H 1.101599 2.517665 0.000000 9 C 2.843686 3.461383 3.928725 0.000000 10 H 3.862767 4.337326 4.960885 1.122496 0.000000 11 H 3.271473 3.757634 4.254504 1.128490 1.810569 12 C 2.464213 2.208019 3.483173 1.518908 2.167152 13 H 2.990573 2.708784 3.959507 2.168019 2.390406 14 H 3.342904 2.438456 4.264964 2.167152 2.594823 11 12 13 14 11 H 0.000000 12 C 2.168019 0.000000 13 H 3.082514 1.128490 0.000000 14 H 2.390406 1.122496 1.810569 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040325 0.723960 1.260591 2 1 0 0.168751 1.225723 2.232837 3 6 0 -0.040325 1.407243 0.106746 4 1 0 0.013810 2.505526 0.070261 5 6 0 0.040325 -1.407243 0.106746 6 6 0 -0.040325 -0.723960 1.260591 7 1 0 -0.013810 -2.505526 0.070261 8 1 0 -0.168751 -1.225723 2.232837 9 6 0 -0.268271 0.710494 -1.184185 10 1 0 0.194684 1.282722 -2.031667 11 1 0 -1.380993 0.684347 -1.370342 12 6 0 0.268271 -0.710494 -1.184185 13 1 0 1.380993 -0.684347 -1.370342 14 1 0 -0.194684 -1.282722 -2.031667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596633 5.0782008 2.7058660 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 262144 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 131.9848759646 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157336556E-01 A.U. after 11 cycles Convg = 0.3495D-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 0.001221345 0.000698397 -0.002502622 2 1 -0.000232481 -0.000157880 0.001385091 3 6 0.001650735 -0.000193409 -0.000312156 4 1 -0.000718032 -0.000407699 -0.000067682 5 6 -0.001652729 0.000193370 0.000301446 6 6 -0.002039212 -0.000714406 -0.001890449 7 1 0.000645035 0.000406271 -0.000324413 8 1 0.000715145 0.000167328 0.001207484 9 6 0.000871299 -0.001448741 0.001781596 10 1 -0.000397208 0.000096451 -0.001025612 11 1 0.000416765 0.001558726 0.000217260 12 6 -0.000173689 0.001462397 0.001965534 13 1 -0.000308614 -0.001556609 0.000363659 14 1 0.000001640 -0.000104194 -0.001099135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502622 RMS 0.001062067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001610810 RMS 0.000561806 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=-5.04555535D-04 EMin= 2.47155743D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613174 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 6.42D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R4 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R5 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R6 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R7 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R8 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R9 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R10 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R11 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R12 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 A1 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A2 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A3 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A4 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A5 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A6 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A7 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A8 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A9 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A10 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A11 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A12 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A13 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A14 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A15 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A16 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A17 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A22 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A23 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D2 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D3 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D4 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D5 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D6 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D7 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D8 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D9 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D10 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D11 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D12 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D13 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D14 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D15 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D16 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D17 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D18 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D19 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D20 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D21 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D22 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D23 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D24 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D25 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D26 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D27 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D28 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D29 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D30 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D31 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D32 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D33 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.180780 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409284 -1.262311 -1.168239 2 1 0 -0.134636 -1.036366 -2.208074 3 6 0 0.471127 -1.164355 -0.159834 4 1 0 1.515163 -0.864619 -0.326555 5 6 0 -2.235448 -1.755947 0.346211 6 6 0 -1.777042 -1.666251 -0.912129 7 1 0 -3.269141 -2.055480 0.568488 8 1 0 -2.407194 -1.899155 -1.781843 9 6 0 0.102029 -1.505114 1.236845 10 1 0 0.652503 -0.840638 1.953167 11 1 0 0.452954 -2.557119 1.438328 12 6 0 -1.388908 -1.405842 1.514054 13 1 0 -1.645195 -0.351984 1.820908 14 1 0 -1.643851 -2.064533 2.385143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098972 0.000000 3 C 1.342237 2.139771 0.000000 4 H 2.137776 2.508276 1.098930 0.000000 5 C 2.423244 3.384609 2.816312 3.913331 0.000000 6 C 1.448973 2.184886 2.423244 3.438622 1.342237 7 H 3.438622 4.309642 3.913331 5.010869 1.098930 8 H 2.184886 2.467914 3.384609 4.309642 2.139771 9 C 2.470794 3.484710 1.484272 2.202589 2.513951 10 H 3.323909 4.239554 2.145334 2.437598 3.429339 11 H 3.035486 3.994271 2.119963 2.666018 3.010333 12 C 2.859189 3.945117 2.513951 3.480573 1.484272 13 H 3.360234 4.356933 3.010333 3.855159 2.119963 14 H 3.846329 4.942925 3.429339 4.332720 2.145334 6 7 8 9 10 6 C 0.000000 7 H 2.137776 0.000000 8 H 1.098972 2.508276 0.000000 9 C 2.859189 3.480573 3.945117 0.000000 10 H 3.846329 4.332720 4.942925 1.121457 0.000000 11 H 3.360234 3.855159 4.356933 1.127146 1.803105 12 C 2.470794 2.202589 3.484710 1.519735 2.163247 13 H 3.035486 2.666018 3.994271 2.173392 2.352805 14 H 3.323909 2.437598 4.239554 2.163247 2.637758 11 12 13 14 11 H 0.000000 12 C 2.173392 0.000000 13 H 3.067771 1.127146 0.000000 14 H 2.352805 1.121457 1.803105 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033900 0.723693 1.265917 2 1 0 0.149479 1.224870 2.237103 3 6 0 -0.033900 1.407748 0.113063 4 1 0 0.010623 2.505412 0.084808 5 6 0 0.033900 -1.407748 0.113063 6 6 0 -0.033900 -0.723693 1.265917 7 1 0 -0.010623 -2.505412 0.084808 8 1 0 -0.149479 -1.224870 2.237103 9 6 0 -0.225342 0.725686 -1.191239 10 1 0 0.322186 1.278920 -1.998587 11 1 0 -1.321121 0.779386 -1.449776 12 6 0 0.225342 -0.725686 -1.191239 13 1 0 1.321121 -0.779386 -1.449776 14 1 0 -0.322186 -1.278920 -1.998587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 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 262144 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 131.8831911563 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=2.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685699139E-01 A.U. after 11 cycles Convg = 0.2596D-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 0.000282769 0.000916137 -0.001278147 2 1 0.000350902 -0.000109641 -0.000530283 3 6 0.000728680 -0.000225143 0.001081166 4 1 0.000521652 0.000026356 -0.000100361 5 6 -0.000291081 0.000233709 0.001269345 6 6 -0.000722585 -0.000924747 -0.001084270 7 1 -0.000522785 -0.000026378 0.000094276 8 1 -0.000518367 0.000106363 -0.000369237 9 6 0.000342202 -0.000693828 0.000458635 10 1 0.000212768 0.000833850 0.000106226 11 1 -0.000369189 0.000498101 -0.000127112 12 6 -0.000155138 0.000697489 0.000546155 13 1 0.000299364 -0.000499468 -0.000247942 14 1 -0.000159192 -0.000832801 0.000181549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278147 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001867558 RMS 0.000461382 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622791D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108613 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R4 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R5 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R6 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R7 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R8 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R9 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R10 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R11 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R12 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 A1 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A2 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A3 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A4 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A5 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A6 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A7 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A8 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A9 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A10 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A11 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A12 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A13 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A14 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A15 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A16 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A17 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A22 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A23 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.01329 0.00005 -0.00450 0.00756 0.00311 -0.01019 D2 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D3 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D4 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D5 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D6 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D7 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D8 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D9 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D10 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D11 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D12 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D13 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D14 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D15 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D16 -0.01329 0.00005 -0.00450 0.00756 0.00311 -0.01019 D17 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D18 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D19 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D20 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D21 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D22 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D23 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D24 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D25 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D26 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D27 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D28 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D29 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D30 -1.41002 -0.00027 -0.05979 -0.02767 -0.08767 -1.49768 D31 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D32 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D33 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.133893 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406032 -1.274491 -1.174827 2 1 0 -0.120316 -1.079924 -2.218467 3 6 0 0.473587 -1.177338 -0.164388 4 1 0 1.525611 -0.906999 -0.336255 5 6 0 -2.239399 -1.742993 0.342755 6 6 0 -1.782462 -1.654114 -0.917191 7 1 0 -3.282435 -2.013156 0.562899 8 1 0 -2.424352 -1.855653 -1.786693 9 6 0 0.103277 -1.482553 1.239335 10 1 0 0.627803 -0.769974 1.930593 11 1 0 0.492743 -2.511190 1.480829 12 6 0 -1.389147 -1.428383 1.516985 13 1 0 -1.666963 -0.397561 1.875203 14 1 0 -1.628836 -2.135386 2.355692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099397 0.000000 3 C 1.343188 2.140432 0.000000 4 H 2.137638 2.506332 1.099716 0.000000 5 C 2.425651 3.389695 2.817348 3.916023 0.000000 6 C 1.450879 2.187635 2.425651 3.440787 1.343188 7 H 3.440787 4.313458 3.916023 5.014914 1.099716 8 H 2.187635 2.469163 3.389695 4.313458 2.140432 9 C 2.476059 3.488338 1.483484 2.199268 2.521868 10 H 3.311644 4.227346 2.139784 2.442015 3.418895 11 H 3.064267 4.013621 2.118081 2.634775 3.057767 12 C 2.869853 3.960424 2.521868 3.493158 1.483484 13 H 3.414915 4.428982 3.057767 3.916964 2.118081 14 H 3.834183 4.930777 3.418895 4.325049 2.139784 6 7 8 9 10 6 C 0.000000 7 H 2.137638 0.000000 8 H 1.099397 2.506332 0.000000 9 C 2.869853 3.493158 3.960424 0.000000 10 H 3.834183 4.325049 4.930777 1.122824 0.000000 11 H 3.414915 3.916964 4.428982 1.126098 1.803431 12 C 2.476059 2.199268 3.488338 1.518997 2.161633 13 H 3.064267 2.634775 4.013621 2.171472 2.325449 14 H 3.311644 2.442015 4.227346 2.161633 2.671606 11 12 13 14 11 H 0.000000 12 C 2.171472 0.000000 13 H 3.047506 1.126098 0.000000 14 H 2.325449 1.122824 1.803431 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029961 0.724821 1.270197 2 1 0 0.118534 1.228878 2.243210 3 6 0 -0.029961 1.408355 0.115491 4 1 0 -0.002551 2.507456 0.090938 5 6 0 0.029961 -1.408355 0.115491 6 6 0 -0.029961 -0.724821 1.270197 7 1 0 0.002551 -2.507456 0.090938 8 1 0 -0.118534 -1.228878 2.243210 9 6 0 -0.194585 0.734149 -1.195642 10 1 0 0.411347 1.270891 -1.973773 11 1 0 -1.273769 0.836263 -1.500652 12 6 0 0.194585 -0.734149 -1.195642 13 1 0 1.273769 -0.836263 -1.500652 14 1 0 -0.411347 -1.270891 -1.973773 --------------------------------------------------------------------- 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 262144 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 131.7840395728 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439220419E-01 A.U. after 11 cycles Convg = 0.3388D-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 -0.000426837 -0.001052882 0.000406712 2 1 -0.000000014 0.000257856 -0.000080402 3 6 -0.000247474 -0.000585585 -0.000517532 4 1 0.000120508 0.000346533 -0.000063952 5 6 0.000043883 0.000581599 -0.000576028 6 6 0.000543221 0.001055161 0.000218432 7 1 -0.000134995 -0.000346816 -0.000013858 8 1 -0.000028583 -0.000258415 -0.000073202 9 6 0.000801562 0.000266032 0.000230387 10 1 0.000118948 0.000311921 0.000057260 11 1 -0.000085093 -0.000090568 -0.000082907 12 6 -0.000664602 -0.000263351 0.000505275 13 1 0.000049438 0.000089870 -0.000108610 14 1 -0.000089964 -0.000311353 0.000098425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055161 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818369 RMS 0.000194968 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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=-8.59536484D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257648 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 3.94D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R4 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R5 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R6 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R7 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R8 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R9 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R10 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R11 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R12 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 A1 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A2 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A3 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A4 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A5 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A6 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A7 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A8 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A9 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A10 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A11 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A12 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A13 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A14 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A15 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A16 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A17 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A22 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A23 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D2 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D3 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D4 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D5 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D6 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D7 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D8 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D9 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D10 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D11 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D12 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D13 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D14 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D15 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D16 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D17 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D18 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D19 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D20 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D21 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D22 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D23 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D24 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D25 0.49581 -0.00030 -0.01782 -0.01194 -0.02975 0.46606 D26 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D27 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D28 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D29 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D30 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D31 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D32 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D33 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.041427 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 -0.404640 -1.282907 -1.176678 2 1 0 -0.117251 -1.090775 -2.220502 3 6 0 0.474601 -1.185482 -0.166390 4 1 0 1.527237 -0.917094 -0.339774 5 6 0 -2.241076 -1.734862 0.341195 6 6 0 -1.784438 -1.645709 -0.918476 7 1 0 -3.285232 -2.003084 0.560130 8 1 0 -2.427958 -1.844812 -1.787565 9 6 0 0.103996 -1.475979 1.240337 10 1 0 0.620888 -0.748120 1.922150 11 1 0 0.503801 -2.497132 1.495432 12 6 0 -1.389449 -1.434949 1.518225 13 1 0 -1.672007 -0.411501 1.892905 14 1 0 -1.625394 -2.157309 2.345480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099580 0.000000 3 C 1.342847 2.139775 0.000000 4 H 2.136908 2.504325 1.100062 0.000000 5 C 2.425015 3.389362 2.816800 3.915692 0.000000 6 C 1.449875 2.186947 2.425015 3.439908 1.342847 7 H 3.439908 4.312810 3.915692 5.014883 1.100062 8 H 2.186947 2.468881 3.389362 4.312810 2.139775 9 C 2.477488 3.489232 1.483447 2.198799 2.524844 10 H 3.307633 4.221827 2.138851 2.442605 3.415247 11 H 3.072422 4.021406 2.117293 2.629053 3.073706 12 C 2.873233 3.964218 2.524844 3.496768 1.483447 13 H 3.433353 4.449585 3.073706 3.933909 2.117293 14 H 3.828892 4.925463 3.415247 4.322939 2.138851 6 7 8 9 10 6 C 0.000000 7 H 2.136908 0.000000 8 H 1.099580 2.504325 0.000000 9 C 2.873233 3.496768 3.964218 0.000000 10 H 3.828892 4.322939 4.925463 1.123310 0.000000 11 H 3.433353 3.933909 4.449585 1.125909 1.804118 12 C 2.477488 2.198799 3.489232 1.519632 2.162485 13 H 3.072422 2.629053 4.021406 2.170978 2.317657 14 H 3.307633 2.442605 4.221827 2.162485 2.685294 11 12 13 14 11 H 0.000000 12 C 2.170978 0.000000 13 H 3.040063 1.125909 0.000000 14 H 2.317657 1.123310 1.804118 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027094 0.724431 1.271276 2 1 0 0.116902 1.228893 2.244174 3 6 0 -0.027094 1.408139 0.116788 4 1 0 0.006892 2.507432 0.093620 5 6 0 0.027094 -1.408139 0.116788 6 6 0 -0.027094 -0.724431 1.271276 7 1 0 -0.006892 -2.507432 0.093620 8 1 0 -0.116902 -1.228893 2.244174 9 6 0 -0.182483 0.737577 -1.197297 10 1 0 0.443861 1.267158 -1.964800 11 1 0 -1.255213 0.857284 -1.517597 12 6 0 0.182483 -0.737577 -1.197297 13 1 0 1.255213 -0.857284 -1.517597 14 1 0 -0.443861 -1.267158 -1.964800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 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 262144 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 131.7623858243 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=8.45D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188614E-01 A.U. after 10 cycles Convg = 0.4017D-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 -0.000240587 0.000232475 0.000070854 2 1 0.000055942 -0.000081149 -0.000080183 3 6 0.000039344 -0.000009101 -0.000081572 4 1 0.000072818 -0.000026361 -0.000031719 5 6 -0.000066075 0.000008578 -0.000062010 6 6 0.000250271 -0.000232286 -0.000018836 7 1 -0.000079388 0.000026232 -0.000003574 8 1 -0.000081156 0.000080655 -0.000055249 9 6 0.000506543 0.000101204 0.000090025 10 1 -0.000004695 0.000084984 -0.000072182 11 1 0.000032930 -0.000146019 0.000018142 12 6 -0.000440077 -0.000099903 0.000266991 13 1 -0.000024387 0.000146186 0.000027748 14 1 -0.000021484 -0.000085496 -0.000068435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506543 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000553104 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 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35726 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=-1.33049511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912382 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 1.82D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R4 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R5 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R6 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R7 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R8 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R9 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R10 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R11 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R12 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 A1 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A2 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A3 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A4 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A5 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A6 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A7 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A8 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A9 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A10 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A11 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A12 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A13 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A14 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A15 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A16 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A17 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A22 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A23 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D2 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D3 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D4 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D5 -2.99993 -0.00001 -0.00590 -0.00173 -0.00763 -3.00756 D6 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D7 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D8 -2.99993 -0.00001 -0.00590 -0.00173 -0.00763 -3.00756 D9 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D10 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D11 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D12 0.70076 0.00003 0.01231 0.00113 0.01350 0.71426 D13 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D14 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D15 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D16 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D17 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D18 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D19 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D20 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D21 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D22 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D23 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D24 0.70076 0.00003 0.01231 0.00113 0.01350 0.71426 D25 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D26 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D27 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D28 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D29 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D30 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D31 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D32 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D33 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029070 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404285 -1.285738 -1.177477 2 1 0 -0.114848 -1.100825 -2.222134 3 6 0 0.475199 -1.188669 -0.167477 4 1 0 1.529253 -0.926264 -0.342494 5 6 0 -2.242030 -1.731682 0.340373 6 6 0 -1.785060 -1.642883 -0.919114 7 1 0 -3.288104 -1.993931 0.558254 8 1 0 -2.430800 -1.834771 -1.788294 9 6 0 0.104753 -1.470990 1.241014 10 1 0 0.615705 -0.732783 1.916411 11 1 0 0.512969 -2.486728 1.504830 12 6 0 -1.389905 -1.439932 1.519164 13 1 0 -1.677165 -0.421827 1.905046 14 1 0 -1.622603 -2.172692 2.338369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099670 0.000000 3 C 1.342764 2.139506 0.000000 4 H 2.136584 2.503316 1.100235 0.000000 5 C 2.424880 3.389591 2.817110 3.916323 0.000000 6 C 1.449429 2.186617 2.424880 3.439580 1.342764 7 H 3.439580 4.312510 3.916323 5.015794 1.100235 8 H 2.186617 2.467899 3.389591 4.312510 2.139506 9 C 2.478415 3.489791 1.483503 2.198505 2.527154 10 H 3.304283 4.218615 2.137794 2.444311 3.412966 11 H 3.078718 4.025561 2.117308 2.623068 3.084813 12 C 2.875256 3.967124 2.527154 3.500159 1.483503 13 H 3.445071 4.464917 3.084813 3.948039 2.117308 14 H 3.825200 4.921423 3.412966 4.321436 2.137794 6 7 8 9 10 6 C 0.000000 7 H 2.136584 0.000000 8 H 1.099670 2.503316 0.000000 9 C 2.875256 3.500159 3.967124 0.000000 10 H 3.825200 4.321436 4.921423 1.123469 0.000000 11 H 3.445071 3.948039 4.464917 1.126038 1.804515 12 C 2.478415 2.198505 3.489791 1.520637 2.163408 13 H 3.078718 2.623068 4.025561 2.171846 2.313887 14 H 3.304283 2.444311 4.218615 2.163408 2.694700 11 12 13 14 11 H 0.000000 12 C 2.171846 0.000000 13 H 3.036557 1.126038 0.000000 14 H 2.313887 1.123469 1.804515 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026314 0.724236 1.271808 2 1 0 0.110063 1.229031 2.245174 3 6 0 -0.026314 1.408309 0.117558 4 1 0 0.004640 2.507893 0.095758 5 6 0 0.026314 -1.408309 0.117558 6 6 0 -0.026314 -0.724236 1.271808 7 1 0 -0.004640 -2.507893 0.095758 8 1 0 -0.110063 -1.229031 2.245174 9 6 0 -0.175615 0.739759 -1.198319 10 1 0 0.463380 1.265161 -1.958465 11 1 0 -1.244145 0.870214 -1.528751 12 6 0 0.175615 -0.739759 -1.198319 13 1 0 1.244145 -0.870214 -1.528751 14 1 0 -0.463380 -1.265161 -1.958465 --------------------------------------------------------------------- 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 262144 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 131.7408749622 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=3.84D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541090E-01 A.U. after 10 cycles Convg = 0.2153D-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 0.000079918 -0.000075401 -0.000047231 2 1 0.000015549 0.000034849 -0.000041846 3 6 0.000053553 -0.000032921 0.000098990 4 1 -0.000003384 0.000011259 0.000015472 5 6 -0.000014385 0.000033687 0.000111396 6 6 -0.000091659 0.000075171 -0.000015837 7 1 0.000008740 -0.000011154 0.000013297 8 1 -0.000029521 -0.000035123 -0.000033201 9 6 -0.000036621 0.000136900 0.000019791 10 1 -0.000070380 -0.000015539 -0.000050979 11 1 -0.000041373 -0.000022998 0.000006181 12 6 0.000041469 -0.000136805 0.000006250 13 1 0.000040795 0.000022987 -0.000009284 14 1 0.000047299 0.000015087 -0.000072999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136900 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148888 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=-2.54801446D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334692 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 2.19D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R4 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R5 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R6 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R7 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R8 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R9 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R10 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R11 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R12 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 A1 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A2 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A3 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A4 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A5 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A6 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A7 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A8 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A9 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A10 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A11 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A12 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A13 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A14 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A15 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A16 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A17 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A22 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A23 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D2 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D3 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D4 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D5 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D6 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D7 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D8 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D9 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D10 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D11 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D12 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D13 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D14 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D15 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D16 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D17 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D18 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D19 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D20 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D21 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D22 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D23 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D24 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D25 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D26 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D27 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D28 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D29 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D30 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D31 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D32 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D33 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010743 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403907 -1.287334 -1.177969 2 1 0 -0.113816 -1.104057 -2.222803 3 6 0 0.475442 -1.190147 -0.167808 4 1 0 1.529941 -0.929480 -0.342981 5 6 0 -2.242377 -1.730206 0.340142 6 6 0 -1.785592 -1.641290 -0.919448 7 1 0 -3.288925 -1.990717 0.558024 8 1 0 -2.432008 -1.831542 -1.788570 9 6 0 0.104721 -1.469149 1.241106 10 1 0 0.613136 -0.727117 1.914191 11 1 0 0.515750 -2.482841 1.508460 12 6 0 -1.389839 -1.441772 1.519251 13 1 0 -1.678448 -0.425684 1.909461 14 1 0 -1.620999 -2.178377 2.335413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099738 0.000000 3 C 1.342805 2.139543 0.000000 4 H 2.136594 2.503227 1.100274 0.000000 5 C 2.425029 3.389915 2.817129 3.916402 0.000000 6 C 1.449541 2.186821 2.425029 3.439730 1.342805 7 H 3.439730 4.312827 3.916402 5.015925 1.100274 8 H 2.186821 2.468158 3.389915 4.312827 2.139543 9 C 2.478645 3.489945 1.483345 2.198142 2.527599 10 H 3.302979 4.217258 2.137305 2.444649 3.411418 11 H 3.080893 4.027372 2.117205 2.620944 3.088477 12 C 2.875919 3.968030 2.527599 3.500781 1.483345 13 H 3.449510 4.470332 3.088477 3.952350 2.117205 14 H 3.823495 4.919664 3.411418 4.319949 2.137305 6 7 8 9 10 6 C 0.000000 7 H 2.136594 0.000000 8 H 1.099738 2.503227 0.000000 9 C 2.875919 3.500781 3.968030 0.000000 10 H 3.823495 4.319949 4.919664 1.123450 0.000000 11 H 3.449510 3.952350 4.470332 1.126053 1.804624 12 C 2.478645 2.198142 3.489945 1.520469 2.163012 13 H 3.080893 2.620944 4.027372 2.171453 2.311329 14 H 3.302979 2.444649 4.217258 2.163012 2.697210 11 12 13 14 11 H 0.000000 12 C 2.171453 0.000000 13 H 3.034337 1.126053 0.000000 14 H 2.311329 1.123450 1.804624 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025732 0.724314 1.272087 2 1 0 0.108489 1.229301 2.245515 3 6 0 -0.025732 1.408329 0.117705 4 1 0 0.005057 2.507958 0.095984 5 6 0 0.025732 -1.408329 0.117705 6 6 0 -0.025732 -0.724314 1.272087 7 1 0 -0.005057 -2.507958 0.095984 8 1 0 -0.108489 -1.229301 2.245515 9 6 0 -0.172706 0.740357 -1.198549 10 1 0 0.471249 1.263590 -1.955972 11 1 0 -1.239500 0.874894 -1.532983 12 6 0 0.172706 -0.740357 -1.198549 13 1 0 1.239500 -0.874894 -1.532983 14 1 0 -0.471249 -1.263590 -1.955972 --------------------------------------------------------------------- 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 262144 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 131.7368077376 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=1.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658056E-01 A.U. after 9 cycles Convg = 0.3429D-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 -0.000013661 0.000003432 0.000018381 2 1 -0.000003051 -0.000000810 0.000002907 3 6 0.000014321 -0.000020376 -0.000046087 4 1 -0.000009883 -0.000001821 -0.000000012 5 6 -0.000029974 0.000020069 -0.000037988 6 6 0.000019365 -0.000003320 0.000012257 7 1 0.000009214 0.000001808 -0.000003580 8 1 0.000003892 0.000000827 0.000001609 9 6 0.000040696 0.000071010 0.000037057 10 1 -0.000012687 -0.000012436 -0.000017234 11 1 -0.000003340 -0.000013875 0.000002589 12 6 -0.000024541 -0.000070693 0.000049719 13 1 0.000004029 0.000013889 0.000001115 14 1 0.000005619 0.000012298 -0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071010 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 0.02521 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=-1.74679046D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15537 -0.03907 -0.08439 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224180 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 6.11D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R4 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R5 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R6 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R7 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R8 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R9 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R10 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R11 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R12 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 A1 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A2 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A3 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A4 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A5 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A6 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A7 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A8 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A9 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A10 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A11 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A12 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A13 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A14 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A15 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A16 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A17 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A22 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A23 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D2 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D3 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D4 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D5 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D6 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D7 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D8 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D9 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D10 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D11 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D12 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D13 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D14 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D15 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D16 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D17 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D18 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D19 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D20 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D21 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D22 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D23 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D24 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D25 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D26 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D27 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D28 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D29 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D30 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D31 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D32 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D33 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007114 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403762 -1.288225 -1.178211 2 1 0 -0.113292 -1.106285 -2.223181 3 6 0 0.475605 -1.191122 -0.168094 4 1 0 1.530381 -0.931729 -0.343554 5 6 0 -2.242634 -1.729233 0.339926 6 6 0 -1.785816 -1.640401 -0.919628 7 1 0 -3.289545 -1.988472 0.557632 8 1 0 -2.432636 -1.829316 -1.788749 9 6 0 0.104802 -1.467862 1.241244 10 1 0 0.611653 -0.723365 1.912767 11 1 0 0.517787 -2.480171 1.510866 12 6 0 -1.389863 -1.443058 1.519418 13 1 0 -1.679479 -0.428335 1.912458 14 1 0 -1.620122 -2.182141 2.333577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099744 0.000000 3 C 1.342778 2.139481 0.000000 4 H 2.136505 2.503024 1.100283 0.000000 5 C 2.425011 3.389939 2.817175 3.916478 0.000000 6 C 1.449471 2.186748 2.425011 3.439657 1.342778 7 H 3.439657 4.312744 3.916478 5.016027 1.100283 8 H 2.186748 2.467968 3.389939 4.312744 2.139481 9 C 2.478845 3.490064 1.483346 2.198021 2.528072 10 H 3.302163 4.216425 2.137122 2.445089 3.410653 11 H 3.082389 4.028515 2.117152 2.619521 3.091105 12 C 2.876382 3.968640 2.528072 3.501421 1.483346 13 H 3.452405 4.473932 3.091105 3.955527 2.117152 14 H 3.822470 4.918541 3.410653 4.319286 2.137122 6 7 8 9 10 6 C 0.000000 7 H 2.136505 0.000000 8 H 1.099744 2.503024 0.000000 9 C 2.876382 3.501421 3.968640 0.000000 10 H 3.822470 4.319286 4.918541 1.123440 0.000000 11 H 3.452405 3.955527 4.473932 1.126064 1.804634 12 C 2.478845 2.198021 3.490064 1.520533 2.163042 13 H 3.082389 2.619521 4.028515 2.171360 2.310050 14 H 3.302163 2.445089 4.216425 2.163042 2.699247 11 12 13 14 11 H 0.000000 12 C 2.171360 0.000000 13 H 3.033032 1.126064 0.000000 14 H 2.310050 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 0.724288 1.272231 2 1 0 0.107287 1.229311 2.245727 3 6 0 -0.025470 1.408357 0.117889 4 1 0 0.004988 2.508008 0.096402 5 6 0 0.025470 -1.408357 0.117889 6 6 0 -0.025470 -0.724288 1.272231 7 1 0 -0.004988 -2.508008 0.096402 8 1 0 -0.107287 -1.229311 2.245727 9 6 0 -0.170798 0.740833 -1.198776 10 1 0 0.476304 1.262782 -1.954386 11 1 0 -1.236442 0.878085 -1.535802 12 6 0 0.170798 -0.740833 -1.198776 13 1 0 1.236442 -0.878085 -1.535802 14 1 0 -0.476304 -1.262782 -1.954386 --------------------------------------------------------------------- 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 262144 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 131.7332236154 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=879026. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874298E-01 A.U. after 9 cycles Convg = 0.2322D-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 0.000010817 -0.000003853 0.000002535 2 1 -0.000002325 0.000000847 0.000001193 3 6 0.000005605 0.000004977 -0.000000247 4 1 -0.000003854 -0.000003234 0.000002518 5 6 -0.000005312 -0.000004971 0.000001822 6 6 -0.000009185 0.000003885 0.000006231 7 1 0.000004498 0.000003247 0.000000939 8 1 0.000002600 -0.000000842 0.000000282 9 6 0.000004144 0.000013782 -0.000004608 10 1 -0.000002463 -0.000007081 -0.000007625 11 1 0.000006676 -0.000005871 0.000002773 12 6 -0.000005507 -0.000013808 -0.000002711 13 1 -0.000005239 0.000005899 0.000004949 14 1 -0.000000455 0.000007024 -0.000008050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013808 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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=-1.76544346D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95329 0.11038 -0.03993 -0.02152 -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 2.40D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R4 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R5 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R6 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R7 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R8 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R9 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R10 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R11 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R12 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 A1 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A2 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A3 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A4 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A5 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A6 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A7 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A8 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A9 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A10 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A11 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A12 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A13 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A14 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A15 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A16 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A17 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A22 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A23 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D2 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D3 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D4 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D5 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D6 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D7 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D8 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D9 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D10 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D11 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D12 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D13 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D14 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D15 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D16 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D17 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D18 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D19 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D20 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D21 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D22 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D23 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D24 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D25 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D26 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D27 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D28 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D29 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D30 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D31 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D32 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D33 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.453348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1003 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4833 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9957 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4872 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5171 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6608 -DE/DX = 0.0 ! ! A5 A(1,3,9) 122.5156 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.7937 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.6608 -DE/DX = 0.0 ! ! A8 A(6,5,12) 122.5156 -DE/DX = 0.0 ! ! A9 A(7,5,12) 115.7937 -DE/DX = 0.0 ! ! A10 A(1,6,5) 120.5171 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.4872 -DE/DX = 0.0 ! ! A12 A(5,6,8) 121.9957 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.3598 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.6697 -DE/DX = 0.0 ! ! A15 A(3,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8639 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3521 -DE/DX = 0.0 ! ! A19 A(5,12,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(5,12,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(5,12,14) 109.3598 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3521 -DE/DX = 0.0 ! ! A23 A(9,12,14) 108.8639 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4656 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.3906 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.5841 -DE/DX = 0.0 ! ! D4 D(6,1,3,9) 1.6591 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -172.5227 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 7.5248 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 7.4298 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -172.5227 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -140.6097 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 103.8353 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -18.0675 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 41.3518 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -74.2032 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 163.8941 -DE/DX = 0.0 ! ! D15 D(7,5,6,1) 179.5841 -DE/DX = 0.0 ! ! D16 D(7,5,6,8) -0.4656 -DE/DX = 0.0 ! ! D17 D(12,5,6,1) 1.6591 -DE/DX = 0.0 ! ! D18 D(12,5,6,8) -178.3906 -DE/DX = 0.0 ! ! D19 D(6,5,12,9) -18.0675 -DE/DX = 0.0 ! ! D20 D(6,5,12,13) 103.8353 -DE/DX = 0.0 ! ! D21 D(6,5,12,14) -140.6097 -DE/DX = 0.0 ! ! D22 D(7,5,12,9) 163.8941 -DE/DX = 0.0 ! ! D23 D(7,5,12,13) -74.2032 -DE/DX = 0.0 ! ! D24 D(7,5,12,14) 41.3518 -DE/DX = 0.0 ! ! D25 D(3,9,12,5) 24.9734 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -96.0081 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 147.7835 -DE/DX = 0.0 ! ! D28 D(10,9,12,5) 147.7835 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.8021 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -89.4063 -DE/DX = 0.0 ! ! D31 D(11,9,12,5) -96.0081 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 143.0105 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403762 -1.288225 -1.178211 2 1 0 -0.113292 -1.106285 -2.223181 3 6 0 0.475605 -1.191122 -0.168094 4 1 0 1.530381 -0.931729 -0.343554 5 6 0 -2.242634 -1.729233 0.339926 6 6 0 -1.785816 -1.640401 -0.919628 7 1 0 -3.289545 -1.988472 0.557632 8 1 0 -2.432636 -1.829316 -1.788749 9 6 0 0.104802 -1.467862 1.241244 10 1 0 0.611653 -0.723365 1.912767 11 1 0 0.517787 -2.480171 1.510866 12 6 0 -1.389863 -1.443058 1.519418 13 1 0 -1.679479 -0.428335 1.912458 14 1 0 -1.620122 -2.182141 2.333577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099744 0.000000 3 C 1.342778 2.139481 0.000000 4 H 2.136505 2.503024 1.100283 0.000000 5 C 2.425011 3.389939 2.817175 3.916478 0.000000 6 C 1.449471 2.186748 2.425011 3.439657 1.342778 7 H 3.439657 4.312744 3.916478 5.016027 1.100283 8 H 2.186748 2.467968 3.389939 4.312744 2.139481 9 C 2.478845 3.490064 1.483346 2.198021 2.528072 10 H 3.302163 4.216425 2.137122 2.445089 3.410653 11 H 3.082389 4.028515 2.117152 2.619521 3.091105 12 C 2.876382 3.968640 2.528072 3.501421 1.483346 13 H 3.452405 4.473932 3.091105 3.955527 2.117152 14 H 3.822470 4.918541 3.410653 4.319286 2.137122 6 7 8 9 10 6 C 0.000000 7 H 2.136505 0.000000 8 H 1.099744 2.503024 0.000000 9 C 2.876382 3.501421 3.968640 0.000000 10 H 3.822470 4.319286 4.918541 1.123440 0.000000 11 H 3.452405 3.955527 4.473932 1.126064 1.804634 12 C 2.478845 2.198021 3.490064 1.520533 2.163042 13 H 3.082389 2.619521 4.028515 2.171360 2.310050 14 H 3.302163 2.445089 4.216425 2.163042 2.699247 11 12 13 14 11 H 0.000000 12 C 2.171360 0.000000 13 H 3.033032 1.126064 0.000000 14 H 2.310050 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 0.724288 1.272231 2 1 0 0.107287 1.229311 2.245727 3 6 0 -0.025470 1.408357 0.117889 4 1 0 0.004988 2.508008 0.096402 5 6 0 0.025470 -1.408357 0.117889 6 6 0 -0.025470 -0.724288 1.272231 7 1 0 -0.004988 -2.508008 0.096402 8 1 0 -0.107287 -1.229311 2.245727 9 6 0 -0.170798 0.740833 -1.198776 10 1 0 0.476304 1.262782 -1.954386 11 1 0 -1.236442 0.878085 -1.535802 12 6 0 0.170798 -0.740833 -1.198776 13 1 0 1.236442 -0.878085 -1.535802 14 1 0 -0.476304 -1.262782 -1.954386 --------------------------------------------------------------------- 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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877234 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 4.129151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912179 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.912179 0.000000 14 H 0.000000 0.913747 Mulliken atomic charges: 1 1 C -0.140047 2 H 0.127273 3 C -0.154915 4 H 0.122766 5 C -0.154915 6 C -0.140047 7 H 0.122766 8 H 0.127273 9 C -0.129151 10 H 0.086253 11 H 0.087821 12 C -0.129151 13 H 0.087821 14 H 0.086253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 3 C -0.032150 5 C -0.032150 6 C -0.012773 9 C 0.044923 12 C 0.044923 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= 1.317332236154D+02 E-N=-2.214851800180D+02 KE=-2.018625443061D+01 1|1|UNPC-CHWS-LAP18|FOpt|RAM1|ZDO|C6H8|JC808|23-Mar-2011|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-0.4037622953,-1.2882245 786,-1.1782112301|H,-0.1132915964,-1.1062850482,-2.2231812106|C,0.4756 054079,-1.1911216202,-0.168094492|H,1.5303809051,-0.9317289464,-0.3435 537089|C,-2.2426342923,-1.7292330367,0.3399263723|C,-1.785815619,-1.64 04013946,-0.9196283132|H,-3.289544688,-1.9884717527,0.5576320383|H,-2. 4326362949,-1.8293164074,-1.7887494848|C,0.1048020515,-1.4678621341,1. 2412441929|H,0.6116530529,-0.7233645525,1.9127668503|H,0.5177868082,-2 .4801707104,1.510865836|C,-1.3898633979,-1.4430581007,1.5194184991|H,- 1.6794793523,-0.4283346037,1.9124575774|H,-1.6201223422,-2.1821414458, 2.333576895||Version=IA32W-G09RevB.01|State=1-A|HF=0.0277113|RMSD=2.32 2e-009|RMSF=5.620e-006|Dipole=0.0310581,0.000608,0.1668251|PG=C02 [X(C 6H8)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 17:03:51 2011.