Entering Link 1 = C:\G09W\l1.exe PID= 1956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\diels-alder\chxdn.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; ----- chxdn ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.08312 0.07469 0.26478 C -2.65067 0.33098 -0.24444 C -1.96305 1.41516 0.19068 C -2.58162 2.31282 1.27597 C -4.10347 2.44031 1.06947 C -4.74766 1.05027 0.93126 H -0.99073 1.63117 -0.20024 H -2.19547 -0.35204 -0.93087 H -4.55652 -0.86734 0.0821 H -2.38251 1.86725 2.22819 H -2.14888 3.29071 1.23908 H -4.51942 2.95992 1.90726 H -4.30143 2.98839 0.17208 H -5.71967 0.862 1.33702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5411 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,11) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,12) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0688 estimate D2E/DX2 ! ! A3 A(6,1,9) 120.0436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0688 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0436 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.3409 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.0614 estimate D2E/DX2 ! ! A12 A(3,4,11) 110.2656 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.722 estimate D2E/DX2 ! ! A14 A(5,4,11) 108.6117 estimate D2E/DX2 ! ! A15 A(10,4,11) 109.6334 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.5385 estimate D2E/DX2 ! ! A17 A(4,5,12) 108.6117 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.722 estimate D2E/DX2 ! ! A19 A(6,5,12) 110.2656 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.0614 estimate D2E/DX2 ! ! A21 A(12,5,13) 109.6334 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,14) 120.3409 estimate D2E/DX2 ! ! A24 A(5,6,14) 120.3553 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.8327 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.9138 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -167.9138 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 11.3396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -176.4621 estimate D2E/DX2 ! ! D7 D(9,1,6,5) -174.2995 estimate D2E/DX2 ! ! D8 D(9,1,6,14) 4.2843 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -176.4621 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -174.2995 estimate D2E/DX2 ! ! D12 D(8,2,3,7) 4.2843 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 82.7473 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -157.4415 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 144.0834 estimate D2E/DX2 ! ! D17 D(7,3,4,10) -95.8362 estimate D2E/DX2 ! ! D18 D(7,3,4,11) 23.975 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 51.5413 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 172.6366 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -67.5379 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -67.5379 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 53.5574 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 173.3829 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 172.6366 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -66.2681 estimate D2E/DX2 ! ! D27 D(11,4,5,13) 53.5574 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,14) 144.0834 estimate D2E/DX2 ! ! D30 D(12,5,6,1) -157.4415 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 23.975 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 82.7473 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -95.8362 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.083119 0.074691 0.264780 2 6 0 -2.650670 0.330982 -0.244438 3 6 0 -1.963054 1.415157 0.190677 4 6 0 -2.581616 2.312818 1.275970 5 6 0 -4.103467 2.440306 1.069474 6 6 0 -4.747659 1.050274 0.931264 7 1 0 -0.990728 1.631173 -0.200243 8 1 0 -2.195474 -0.352036 -0.930865 9 1 0 -4.556521 -0.867339 0.082101 10 1 0 -2.382506 1.867247 2.228189 11 1 0 -2.148883 3.290714 1.239081 12 1 0 -4.519423 2.959918 1.907259 13 1 0 -4.301429 2.988392 0.172081 14 1 0 -5.719674 0.861996 1.337018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.509386 1.355572 0.000000 4 C 2.878581 2.498816 1.538270 0.000000 5 C 2.498816 2.878581 2.530727 1.541079 0.000000 6 C 1.355572 2.509386 2.904416 2.530727 1.538270 7 H 3.493103 2.108994 1.070000 2.274812 3.457748 8 H 2.274833 1.070000 2.105908 3.481476 3.929245 9 H 1.070000 2.274833 3.456536 3.929245 3.481476 10 H 3.155997 2.923338 2.128798 1.070000 2.152377 11 H 3.877285 3.348527 2.156710 1.070000 2.138308 12 H 3.348527 3.877285 3.444991 2.138308 1.070000 13 H 2.923338 3.155997 2.818405 2.152377 1.070000 14 H 2.108994 3.493103 3.966394 3.457748 2.274812 6 7 8 9 10 6 C 0.000000 7 H 3.966394 0.000000 8 H 3.456536 2.432764 0.000000 9 H 2.105908 4.363159 2.620339 0.000000 10 H 2.818405 2.808925 3.865207 4.099999 0.000000 11 H 3.444991 2.483355 4.240338 4.942138 1.749050 12 H 2.156710 4.319585 4.942138 4.240338 2.421434 13 H 2.128798 3.597417 4.099999 3.865207 3.027674 14 H 1.070000 5.031674 4.363159 2.432764 3.597417 11 12 13 14 11 H 0.000000 12 H 2.485025 0.000000 13 H 2.421434 1.749050 0.000000 14 H 4.319585 2.483355 2.808925 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147156 -0.756683 1.268134 2 6 0 0.147156 0.756683 1.268134 3 6 0 0.147156 1.444733 0.100159 4 6 0 -0.260148 0.725296 -1.197064 5 6 0 0.260148 -0.725296 -1.197064 6 6 0 -0.147156 -1.444733 0.100159 7 1 0 0.405672 2.482915 0.084430 8 1 0 0.339301 1.265472 2.189607 9 1 0 -0.339301 -1.265472 2.189607 10 1 0 -1.328568 0.725679 -1.255195 11 1 0 0.146287 1.233870 -2.046218 12 1 0 -0.146287 -1.233870 -2.046218 13 1 0 1.328568 -0.725679 -1.255195 14 1 0 -0.405672 -2.482915 0.084430 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005122 4.9030846 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698804341 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118445656E-01 A.U. after 12 cycles Convg = 0.2137D-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 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872161 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 H 0.000000 0.000000 0.872104 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916084 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.908560 0.000000 14 H 0.000000 0.872161 Mulliken atomic charges: 1 1 C -0.140273 2 C -0.140273 3 C -0.166491 4 C -0.124327 5 C -0.124327 6 C -0.166491 7 H 0.127839 8 H 0.127896 9 H 0.127896 10 H 0.091440 11 H 0.083916 12 H 0.083916 13 H 0.091440 14 H 0.127839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012377 3 C -0.038652 4 C 0.051029 5 C 0.051029 6 C -0.038652 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= 1.313698804341D+02 E-N=-2.207552432351D+02 KE=-2.017325208875D+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 0.054153560 0.042941839 -0.005872515 2 6 -0.053449582 0.019893115 0.039477869 3 6 -0.049007292 -0.007228208 0.023093446 4 6 -0.016741004 -0.031570515 -0.058671104 5 6 0.015641051 -0.066608019 0.006163315 6 6 0.049086972 0.014340180 -0.019289825 7 1 0.017364106 0.007839814 -0.001132972 8 1 0.000102023 -0.014820284 -0.012670873 9 1 -0.000478261 -0.018761564 -0.005289352 10 1 0.007336425 -0.015153518 0.031789919 11 1 0.015432549 0.031251661 -0.001930757 12 1 -0.014903065 0.016008427 0.027206371 13 1 -0.007302791 0.018155550 -0.030184374 14 1 -0.017234689 0.003711524 0.007310853 ------------------------------------------------------------------- Cartesian Forces: Max 0.066608019 RMS 0.027407586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541563 RMS 0.014721120 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=-4.31474482D-02 EMin= 4.85562881D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082088 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 8.06D-15 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R4 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R5 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R6 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R7 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R8 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R9 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R10 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R11 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R12 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 A1 2.09236 0.00211 0.00000 0.00196 0.00215 2.09452 A2 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A3 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A4 2.09236 0.00211 0.00000 0.00196 0.00215 2.09452 A5 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A6 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A7 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A8 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A9 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A10 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A11 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A12 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A13 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A14 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A15 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A16 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A17 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A19 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A22 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A23 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A24 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 D1 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D2 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D3 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D4 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D5 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D6 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D7 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D8 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D9 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D10 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D11 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D12 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D13 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D14 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D15 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D16 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D17 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D18 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D19 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D20 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D21 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D22 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D23 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D24 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D25 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D26 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D27 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D28 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D29 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D30 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D31 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D32 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D33 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.141074 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.036290 0.101633 0.263418 2 6 0 -2.697034 0.345618 -0.220838 3 6 0 -2.012609 1.413109 0.210997 4 6 0 -2.590794 2.294699 1.261859 5 6 0 -4.094738 2.418355 1.062154 6 6 0 -4.697960 1.065173 0.917818 7 1 0 -1.018914 1.645693 -0.169892 8 1 0 -2.270128 -0.366220 -0.926033 9 1 0 -4.482085 -0.872492 0.066926 10 1 0 -2.379109 1.830928 2.246823 11 1 0 -2.130113 3.301272 1.217226 12 1 0 -4.538208 2.947929 1.928349 13 1 0 -4.305284 2.983790 0.131562 14 1 0 -5.690958 0.894806 1.331981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444867 0.000000 3 C 2.412054 1.339573 0.000000 4 C 2.809962 2.451244 1.488560 0.000000 5 C 2.451244 2.809962 2.463788 1.522176 0.000000 6 C 1.339573 2.412054 2.798530 2.463788 1.488560 7 H 3.417081 2.123412 1.089313 2.223045 3.402299 8 H 2.180140 1.089157 2.127244 3.459797 3.877622 9 H 1.089157 2.180140 3.367944 3.877622 3.459797 10 H 3.109760 2.897685 2.110328 1.109076 2.166078 11 H 3.844600 3.335464 2.142770 1.107884 2.159477 12 H 3.335464 3.844600 3.418131 2.159477 1.107884 13 H 2.897685 3.109760 2.780235 2.166078 1.109076 14 H 2.123412 3.417081 3.880142 3.402299 2.223045 6 7 8 9 10 6 C 0.000000 7 H 3.880142 0.000000 8 H 3.367944 2.486983 0.000000 9 H 2.127244 4.288461 2.476901 0.000000 10 H 2.780235 2.779381 3.860875 4.059919 0.000000 11 H 3.418131 2.428951 4.250137 4.926994 1.812176 12 H 2.142770 4.299287 4.926994 4.250137 2.451699 13 H 2.110328 3.561125 4.059919 3.860875 3.084408 14 H 1.089313 4.964621 4.288461 2.486983 3.561125 11 12 13 14 11 H 0.000000 12 H 2.535639 0.000000 13 H 2.451699 1.812176 0.000000 14 H 4.299287 2.428951 2.779381 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711325 0.126202 1.246408 2 6 0 0.711325 -0.126202 1.246408 3 6 0 1.395204 -0.106522 0.094723 4 6 0 0.711325 0.270688 -1.172492 5 6 0 -0.711325 -0.270688 -1.172492 6 6 0 -1.395204 0.106522 0.094723 7 1 0 2.459428 -0.336273 0.059443 8 1 0 1.197570 -0.315573 2.202424 9 1 0 -1.197570 0.315573 2.202424 10 1 0 0.692267 1.378100 -1.230140 11 1 0 1.260244 -0.138389 -2.043556 12 1 0 -1.260244 0.138389 -2.043556 13 1 0 -0.692267 -1.378100 -1.230140 14 1 0 -2.459428 0.336273 0.059443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120186 5.1381501 2.7768503 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018585828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=4.98D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725931299E-01 A.U. after 14 cycles Convg = 0.5952D-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 -0.001393905 -0.002738874 -0.001111021 2 6 0.001335564 -0.002468399 -0.001673930 3 6 0.001717708 0.001818712 0.002830418 4 6 -0.003573974 0.001184127 -0.014371084 5 6 0.003460003 -0.011356831 0.008930524 6 6 -0.001659315 0.003393277 -0.000042945 7 1 0.006719206 0.002080515 0.000440124 8 1 0.001852274 -0.004534844 -0.006132323 9 1 -0.001988056 -0.007584633 -0.000349409 10 1 0.002508464 -0.001217148 0.009523995 11 1 0.003841989 0.007131053 0.001613148 12 1 -0.003701972 0.005366391 0.005070729 13 1 -0.002440439 0.007288836 -0.006276738 14 1 -0.006677547 0.001637819 0.001548513 ------------------------------------------------------------------- Cartesian Forces: Max 0.014371084 RMS 0.004993416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011530237 RMS 0.003798477 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=-4.64710920D-03 EMin= 4.83274869D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604799 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131727 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 7.84D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R4 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R5 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R6 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R7 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R8 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R9 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R10 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R11 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R12 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 A1 2.09452 -0.00118 0.00003 0.00363 0.00319 2.09771 A2 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A3 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A4 2.09452 -0.00118 0.00003 0.00363 0.00319 2.09771 A5 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A6 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A7 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A8 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A9 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A10 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A11 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A12 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A13 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A14 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A15 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A16 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A17 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A19 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A22 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A23 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A24 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 D1 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D2 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D3 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D4 0.21158 0.00058 0.00016 0.02591 0.02590 0.23748 D5 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D6 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D7 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D8 0.06245 -0.00100 -0.00015 -0.04150 -0.04175 0.02070 D9 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D10 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D11 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D12 0.06245 -0.00100 -0.00015 -0.04150 -0.04175 0.02070 D13 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D14 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D15 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D16 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D17 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D18 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D19 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D20 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D21 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D22 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D23 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D24 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D25 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D26 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D27 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D28 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D29 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D30 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D31 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D32 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D33 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.133827 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.046146 0.089496 0.242578 2 6 0 -2.687585 0.321379 -0.219454 3 6 0 -1.996223 1.394409 0.217482 4 6 0 -2.582925 2.314927 1.234085 5 6 0 -4.102511 2.406620 1.094471 6 6 0 -4.714609 1.060473 0.898817 7 1 0 -0.976344 1.617009 -0.130616 8 1 0 -2.262809 -0.401906 -0.934150 9 1 0 -4.490100 -0.898922 0.041823 10 1 0 -2.331671 1.901746 2.251495 11 1 0 -2.132384 3.340716 1.155262 12 1 0 -4.535827 2.918249 1.995535 13 1 0 -4.351435 3.027807 0.188307 14 1 0 -5.733653 0.912292 1.286715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453592 0.000000 3 C 2.430147 1.349181 0.000000 4 C 2.841944 2.469406 1.491662 0.000000 5 C 2.469406 2.841944 2.496024 1.528739 0.000000 6 C 1.349181 2.430147 2.822296 2.496024 1.491662 7 H 3.449095 2.148231 1.100398 2.220495 3.449238 8 H 2.192363 1.101983 2.150366 3.490688 3.922707 9 H 1.101983 2.192363 3.392586 3.922707 3.490688 10 H 3.203033 2.954627 2.122999 1.126486 2.174736 11 H 3.881483 3.363702 2.164737 1.123140 2.181200 12 H 3.363702 3.881483 3.454440 2.181200 1.123140 13 H 2.954627 3.203033 2.866333 2.174736 1.126486 14 H 2.148231 3.449095 3.917153 3.449238 2.220495 6 7 8 9 10 6 C 0.000000 7 H 3.917153 0.000000 8 H 3.392586 2.525208 0.000000 9 H 2.150366 4.325057 2.482009 0.000000 10 H 2.866333 2.755438 3.931906 4.169556 0.000000 11 H 3.454440 2.441532 4.288342 4.977258 1.819911 12 H 2.164737 4.345534 4.977258 4.288342 2.440717 13 H 2.122999 3.671961 4.169556 3.931906 3.099065 14 H 1.100398 5.013725 4.325057 2.525208 3.671961 11 12 13 14 11 H 0.000000 12 H 2.580906 0.000000 13 H 2.440717 1.819911 0.000000 14 H 4.345534 2.441532 2.755438 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720476 0.095637 1.260426 2 6 0 0.720476 -0.095637 1.260426 3 6 0 1.409989 -0.057166 0.101383 4 6 0 0.720476 0.255293 -1.183917 5 6 0 -0.720476 -0.255293 -1.183917 6 6 0 -1.409989 0.057166 0.101383 7 1 0 2.496817 -0.224198 0.059184 8 1 0 1.209609 -0.277378 2.231037 9 1 0 -1.209609 0.277378 2.231037 10 1 0 0.713354 1.375564 -1.301866 11 1 0 1.277579 -0.181824 -2.055702 12 1 0 -1.277579 0.181824 -2.055702 13 1 0 -0.713354 -1.375564 -1.301866 14 1 0 -2.496817 0.224198 0.059184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113109 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681054811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=5.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678698466E-01 A.U. after 11 cycles Convg = 0.5829D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001913834 0.003388722 0.003393686 2 6 0.002004119 0.004669840 0.000916189 3 6 -0.004299193 -0.002943941 -0.000303107 4 6 -0.004141428 -0.001448359 -0.003690468 5 6 0.004081000 -0.003945214 0.000805880 6 6 0.004244241 -0.001960926 -0.002320110 7 1 -0.001098506 -0.000916316 0.001624016 8 1 -0.000630206 0.001625586 0.001236359 9 1 0.000669924 0.001919476 0.000659609 10 1 0.000462310 0.002028747 -0.000486201 11 1 -0.001229365 -0.002394557 -0.000270812 12 1 0.001184884 -0.001575666 -0.001852540 13 1 -0.000431405 0.000729698 0.001961471 14 1 0.001097460 0.000822909 -0.001673972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669840 RMS 0.002266845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007524727 RMS 0.001854700 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=-1.45086172D-03 EMin= 3.87942443D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891837 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 5.04D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R4 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R5 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R6 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R7 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R8 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R9 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R10 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R11 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R12 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 A1 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A2 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A3 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A4 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A5 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A6 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A7 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A8 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A9 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A10 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A11 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A12 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A13 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A14 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A15 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A16 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A17 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A19 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A22 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A23 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A24 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 D1 0.22146 0.00015 -0.00010 -0.01659 -0.01674 0.20472 D2 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D3 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D4 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D5 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D6 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D7 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D8 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D9 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D10 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D11 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D12 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D13 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D14 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D15 -2.70148 0.00023 0.00025 0.06597 0.06641 -2.63508 D16 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D17 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D18 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D19 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D20 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D21 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D22 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D23 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D24 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D25 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D26 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D27 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D28 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D29 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D30 -2.70148 0.00023 0.00025 0.06597 0.06641 -2.63508 D31 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D32 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D33 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.163979 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048978 0.091944 0.229740 2 6 0 -2.684831 0.312011 -0.210316 3 6 0 -1.995696 1.379347 0.226293 4 6 0 -2.585231 2.325811 1.206383 5 6 0 -4.100275 2.389582 1.118882 6 6 0 -4.715316 1.059450 0.881404 7 1 0 -0.958580 1.575245 -0.084356 8 1 0 -2.250469 -0.423366 -0.906068 9 1 0 -4.502549 -0.887263 0.008499 10 1 0 -2.289873 1.981069 2.239537 11 1 0 -2.161156 3.355929 1.068488 12 1 0 -4.507605 2.854025 2.056097 13 1 0 -4.391955 3.062617 0.261305 14 1 0 -5.751710 0.927893 1.226464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450165 0.000000 3 C 2.423507 1.343406 0.000000 4 C 2.843686 2.464213 1.484562 0.000000 5 C 2.464213 2.843686 2.499309 1.518908 0.000000 6 C 1.343406 2.423507 2.815642 2.499309 1.484562 7 H 3.442296 2.142794 1.100221 2.208019 3.461383 8 H 2.188662 1.101599 2.144044 3.483173 3.928725 9 H 1.101599 2.188662 3.386631 3.928725 3.483173 10 H 3.271472 2.990573 2.121735 1.128490 2.168019 11 H 3.862767 3.342904 2.154889 1.122496 2.167152 12 H 3.342904 3.862767 3.439847 2.167152 1.122496 13 H 2.990573 3.271472 2.928597 2.168019 1.128490 14 H 2.142794 3.442296 3.913029 3.461383 2.208019 6 7 8 9 10 6 C 0.000000 7 H 3.913029 0.000000 8 H 3.386631 2.517665 0.000000 9 H 2.144044 4.316513 2.474570 0.000000 10 H 2.928597 2.708784 3.959507 4.254504 0.000000 11 H 3.439847 2.438456 4.264964 4.960885 1.810569 12 H 2.154889 4.337326 4.960885 4.264964 2.390406 13 H 2.121735 3.757634 4.254504 3.959507 3.082514 14 H 1.100221 5.011128 4.316513 2.517665 3.757634 11 12 13 14 11 H 0.000000 12 H 2.594823 0.000000 13 H 2.390406 1.810569 0.000000 14 H 4.337326 2.438456 2.708784 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721514 0.071849 1.260591 2 6 0 0.721514 -0.071849 1.260591 3 6 0 1.407663 -0.021065 0.106746 4 6 0 0.721514 0.237040 -1.184185 5 6 0 -0.721514 -0.237040 -1.184185 6 6 0 -1.407663 0.021065 0.106746 7 1 0 2.502542 -0.123031 0.070261 8 1 0 1.217201 -0.222028 2.232837 9 1 0 -1.217201 0.222028 2.232837 10 1 0 0.743903 1.349845 -1.370342 11 1 0 1.273014 -0.250421 -2.031667 12 1 0 -1.273014 0.250421 -2.031667 13 1 0 -0.743903 -1.349845 -1.370342 14 1 0 -2.502542 0.123031 0.070261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596633 5.0782009 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 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848761145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=4.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157349228E-01 A.U. after 11 cycles Convg = 0.5546D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001657566 -0.002313600 -0.000377191 2 6 0.001613421 -0.001626664 -0.001730139 3 6 0.001685136 -0.000085597 0.000113195 4 6 0.000595039 0.000997216 0.002164155 5 6 -0.000557385 0.002363670 -0.000366687 6 6 -0.001685243 0.000075990 -0.000118333 7 1 -0.000682238 -0.000372095 0.000287166 8 1 -0.000463632 0.001082991 0.000780801 9 1 0.000489684 0.001242361 0.000462843 10 1 0.000323431 0.000997489 -0.001245361 11 1 -0.000216520 -0.000906804 -0.000591421 12 1 0.000195168 -0.000998925 -0.000427800 13 1 -0.000317594 -0.000476450 0.001524023 14 1 0.000678298 0.000020417 -0.000475250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363670 RMS 0.001062068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001610793 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=-5.04559562D-04 EMin= 2.47155653D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613195 RMS(Int)= 0.00173817 Iteration 2 RMS(Cart)= 0.00193524 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 8.12D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R4 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R5 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R6 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R7 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R8 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R9 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R10 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R11 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R12 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 A1 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A2 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A3 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A4 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A5 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A6 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A7 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A8 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A9 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A10 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A11 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A12 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A13 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A14 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A15 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A16 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A17 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A19 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A22 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A23 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A24 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 D1 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D2 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D3 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D4 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D5 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D6 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D7 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D8 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D9 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D10 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D11 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D12 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D13 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D14 1.60876 0.00053 0.04050 0.05742 0.09789 1.70665 D15 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D16 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D17 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D18 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D19 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D20 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D21 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D22 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D23 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D24 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D25 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D26 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D27 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D28 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D29 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D30 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D31 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D32 1.60876 0.00053 0.04050 0.05742 0.09789 1.70665 D33 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.190148 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055986 0.094814 0.206275 2 6 0 -2.677993 0.293967 -0.194966 3 6 0 -1.988971 1.358992 0.243862 4 6 0 -2.583317 2.342319 1.183481 5 6 0 -4.102113 2.379731 1.145344 6 6 0 -4.722230 1.062882 0.854784 7 1 0 -0.941832 1.531788 -0.041249 8 1 0 -2.234767 -0.451327 -0.870116 9 1 0 -4.518400 -0.872609 -0.034569 10 1 0 -2.239521 2.075584 2.223247 11 1 0 -2.186416 3.368791 0.967866 12 1 0 -4.483063 2.777041 2.122426 13 1 0 -4.440802 3.102404 0.349423 14 1 0 -5.768811 0.939916 1.166545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448973 0.000000 3 C 2.423244 1.342237 0.000000 4 C 2.859189 2.470794 1.484272 0.000000 5 C 2.470794 2.859189 2.513951 1.519735 0.000000 6 C 1.342237 2.423244 2.816312 2.513951 1.484272 7 H 3.438622 2.137776 1.098930 2.202589 3.480573 8 H 2.184886 1.098972 2.139771 3.484710 3.945117 9 H 1.098972 2.184886 3.384609 3.945117 3.484710 10 H 3.360234 3.035486 2.119963 1.127146 2.173392 11 H 3.846329 3.323909 2.145334 1.121457 2.163247 12 H 3.323909 3.846329 3.429339 2.163247 1.121457 13 H 3.035486 3.360234 3.010333 2.173392 1.127146 14 H 2.137776 3.438622 3.913331 3.480573 2.202589 6 7 8 9 10 6 C 0.000000 7 H 3.913331 0.000000 8 H 3.384609 2.508276 0.000000 9 H 2.139771 4.309642 2.467913 0.000000 10 H 3.010333 2.666018 3.994271 4.356933 0.000000 11 H 3.429339 2.437598 4.239554 4.942924 1.803105 12 H 2.145334 4.332720 4.942924 4.239554 2.352805 13 H 2.119963 3.855159 4.356933 3.994271 3.067771 14 H 1.098930 5.010869 4.309642 2.508276 3.855159 11 12 13 14 11 H 0.000000 12 H 2.637758 0.000000 13 H 2.352805 1.803105 0.000000 14 H 4.332720 2.437598 2.666018 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723932 0.028336 1.265917 2 6 0 0.723932 -0.028336 1.265917 3 6 0 1.407446 0.044721 0.113063 4 6 0 0.723932 0.230914 -1.191239 5 6 0 -0.723932 -0.230914 -1.191239 6 6 0 -1.407446 -0.044721 0.113063 7 1 0 2.505420 0.008637 0.084808 8 1 0 1.225982 -0.140058 2.237103 9 1 0 -1.225982 0.140058 2.237103 10 1 0 0.769208 1.327074 -1.449776 11 1 0 1.281359 -0.312345 -1.998587 12 1 0 -1.281359 0.312345 -1.998587 13 1 0 -0.769208 -1.327074 -1.449776 14 1 0 -2.505420 -0.008637 0.084808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598502 2.6819145 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831909978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=5.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685695553E-01 A.U. after 11 cycles Convg = 0.7274D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494391 -0.001496761 0.000261144 2 6 0.000470651 -0.000622164 -0.001394386 3 6 0.000537273 0.000949142 0.000749065 4 6 0.000279379 0.000124059 0.000845813 5 6 -0.000269282 0.000777147 -0.000363830 6 6 -0.000513653 0.001159116 0.000378472 7 1 0.000530055 0.000013003 -0.000041978 8 1 0.000440690 -0.000451598 -0.000134959 9 1 -0.000449729 -0.000355207 -0.000296536 10 1 -0.000357156 0.000064946 -0.000518443 11 1 0.000164728 0.000523278 -0.000671503 12 1 -0.000161836 -0.000265159 0.000809549 13 1 0.000353387 -0.000401342 0.000338532 14 1 -0.000530116 -0.000018460 0.000039059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496761 RMS 0.000575867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001867550 RMS 0.000461384 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=-2.81624509D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108621 RMS(Int)= 0.00090739 Iteration 2 RMS(Cart)= 0.00100646 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 6.81D-14 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R4 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R5 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R6 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R7 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R8 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R9 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R10 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R11 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R12 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 A1 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A2 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A3 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A4 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A5 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A6 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A7 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A8 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A9 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A10 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A11 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A12 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A13 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A14 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A15 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A16 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A17 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A19 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A22 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A23 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A24 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 D1 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D2 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D3 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D4 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D5 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D6 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D7 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D8 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D9 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D10 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D11 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D12 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D13 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D14 1.70665 -0.00001 0.04737 0.01585 0.06318 1.76983 D15 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D16 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D17 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D18 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D19 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D20 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D21 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D22 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D23 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D24 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D25 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D26 -1.41002 -0.00027 -0.05979 -0.02767 -0.08767 -1.49768 D27 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D28 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D29 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D30 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D31 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D32 1.70665 -0.00001 0.04737 0.01585 0.06318 1.76983 D33 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.140173 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.060829 0.095297 0.192909 2 6 0 -2.673267 0.283035 -0.187189 3 6 0 -1.985351 1.349303 0.253264 4 6 0 -2.583233 2.355391 1.164883 5 6 0 -4.102144 2.371521 1.166542 6 6 0 -4.725930 1.065386 0.841540 7 1 0 -0.928529 1.505030 -0.007986 8 1 0 -2.217496 -0.478595 -0.835932 9 1 0 -4.535825 -0.859013 -0.076065 10 1 0 -2.209160 2.140767 2.205125 11 1 0 -2.209055 3.378709 0.893689 12 1 0 -4.460947 2.720462 2.171646 13 1 0 -4.470190 3.124040 0.413977 14 1 0 -5.782268 0.952960 1.125948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450879 0.000000 3 C 2.425651 1.343188 0.000000 4 C 2.869853 2.476059 1.483484 0.000000 5 C 2.476059 2.869853 2.521868 1.518997 0.000000 6 C 1.343188 2.425651 2.817348 2.521868 1.483484 7 H 3.440787 2.137638 1.099716 2.199268 3.493158 8 H 2.187634 1.099397 2.140432 3.488338 3.960425 9 H 1.099397 2.187634 3.389695 3.960425 3.488338 10 H 3.414915 3.064267 2.118081 1.126098 2.171472 11 H 3.834183 3.311644 2.139784 1.122824 2.161633 12 H 3.311644 3.834183 3.418895 2.161633 1.122824 13 H 3.064267 3.414915 3.057767 2.171472 1.126098 14 H 2.137638 3.440787 3.916023 3.493158 2.199268 6 7 8 9 10 6 C 0.000000 7 H 3.916023 0.000000 8 H 3.389695 2.506332 0.000000 9 H 2.140432 4.313458 2.469163 0.000000 10 H 3.057767 2.634775 4.013621 4.428982 0.000000 11 H 3.418895 2.442015 4.227346 4.930777 1.803431 12 H 2.139784 4.325049 4.930777 4.227346 2.325449 13 H 2.118081 3.916964 4.428982 4.013621 3.047506 14 H 1.099716 5.014914 4.313458 2.506332 3.916964 11 12 13 14 11 H 0.000000 12 H 2.671606 0.000000 13 H 2.325449 1.803431 0.000000 14 H 4.325049 2.442015 2.634775 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725440 -0.000151 1.270197 2 6 0 0.725440 0.000151 1.270197 3 6 0 1.405898 0.088393 0.115491 4 6 0 0.725440 0.224890 -1.195642 5 6 0 -0.725440 -0.224890 -1.195642 6 6 0 -1.405898 -0.088393 0.115491 7 1 0 2.505189 0.106628 0.090938 8 1 0 1.232739 -0.067423 2.243210 9 1 0 -1.232739 0.067423 2.243210 10 1 0 0.782671 1.307383 -1.500652 11 1 0 1.286870 -0.358241 -1.973773 12 1 0 -1.286870 0.358241 -1.973773 13 1 0 -0.782671 -1.307383 -1.500652 14 1 0 -2.505189 -0.106628 0.090938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447741 2.6652350 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840391973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=3.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219328E-01 A.U. after 11 cycles Convg = 0.5246D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463619 0.000780550 -0.000794962 2 6 -0.000457337 -0.000219836 0.001094842 3 6 -0.000135528 -0.000766606 0.000256834 4 6 0.000740765 0.000459390 -0.000081078 5 6 -0.000733373 0.000200448 0.000433971 6 6 0.000124539 -0.000214245 -0.000781413 7 1 0.000118753 0.000129424 -0.000328401 8 1 0.000005764 0.000052957 -0.000264798 9 1 -0.000007307 -0.000190728 0.000191115 10 1 -0.000066556 -0.000128863 0.000035795 11 1 0.000097328 0.000217463 -0.000240746 12 1 -0.000095763 -0.000077826 0.000315427 13 1 0.000064632 -0.000042912 -0.000127664 14 1 -0.000119535 -0.000199215 0.000291076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094842 RMS 0.000392987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818360 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=-8.59539002D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29445 Iteration 1 RMS(Cart)= 0.01257643 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 1.02D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R4 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R5 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R6 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R7 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R8 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R9 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R10 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R11 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R12 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 A1 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A2 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A3 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A4 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A5 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A6 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A7 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A8 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A9 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A10 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A11 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A12 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A13 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A14 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A15 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A16 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A17 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A19 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A22 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A23 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A24 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 D1 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D2 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D3 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D4 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D5 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D6 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D7 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D8 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D9 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D10 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D11 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D12 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D13 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D14 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D15 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D16 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D17 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D18 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D19 0.49581 -0.00030 -0.01782 -0.01194 -0.02975 0.46606 D20 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D21 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D22 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D23 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D24 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D25 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D26 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D27 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D28 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D29 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D30 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D31 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D32 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D33 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.044582 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062817 0.097847 0.184801 2 6 0 -2.671310 0.277673 -0.180585 3 6 0 -1.983750 1.343877 0.259536 4 6 0 -2.582906 2.359498 1.159614 5 6 0 -4.102448 2.369424 1.172887 6 6 0 -4.727568 1.067618 0.833559 7 1 0 -0.926000 1.497469 -0.000682 8 1 0 -2.213784 -0.484993 -0.827182 9 1 0 -4.539566 -0.855222 -0.086210 10 1 0 -2.201246 2.161908 2.200270 11 1 0 -2.215091 3.380633 0.870098 12 1 0 -4.455099 2.701805 2.186289 13 1 0 -4.477779 3.131874 0.434329 14 1 0 -5.784859 0.954882 1.115627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449875 0.000000 3 C 2.425015 1.342847 0.000000 4 C 2.873233 2.477488 1.483447 0.000000 5 C 2.477488 2.873233 2.524844 1.519632 0.000000 6 C 1.342847 2.425015 2.816800 2.524844 1.483447 7 H 3.439908 2.136908 1.100062 2.198799 3.496768 8 H 2.186947 1.099580 2.139775 3.489232 3.964218 9 H 1.099580 2.186947 3.389362 3.964218 3.489232 10 H 3.433353 3.072422 2.117293 1.125909 2.170978 11 H 3.828892 3.307633 2.138851 1.123310 2.162485 12 H 3.307633 3.828892 3.415247 2.162485 1.123310 13 H 3.072422 3.433353 3.073706 2.170978 1.125909 14 H 2.136908 3.439908 3.915692 3.496768 2.198799 6 7 8 9 10 6 C 0.000000 7 H 3.915692 0.000000 8 H 3.389362 2.504325 0.000000 9 H 2.139775 4.312810 2.468881 0.000000 10 H 3.073706 2.629053 4.021406 4.449585 0.000000 11 H 3.415247 2.442605 4.221827 4.925463 1.804118 12 H 2.138851 4.322939 4.925463 4.221827 2.317657 13 H 2.117293 3.933909 4.449585 4.021406 3.040063 14 H 1.100062 5.014883 4.312810 2.504325 3.933909 11 12 13 14 11 H 0.000000 12 H 2.685294 0.000000 13 H 2.317657 1.804118 0.000000 14 H 4.322939 2.442605 2.629053 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724706 -0.018312 1.271276 2 6 0 0.724706 0.018312 1.271276 3 6 0 1.403681 0.115198 0.116788 4 6 0 0.724706 0.228301 -1.197297 5 6 0 -0.724706 -0.228301 -1.197297 6 6 0 -1.403681 -0.115198 0.116788 7 1 0 2.502945 0.150099 0.093620 8 1 0 1.233801 -0.039737 2.244174 9 1 0 -1.233801 0.039737 2.244174 10 1 0 0.777020 1.306421 -1.517597 11 1 0 1.292460 -0.363660 -1.964800 12 1 0 -1.292460 0.363660 -1.964800 13 1 0 -0.777020 -1.306421 -1.517597 14 1 0 -2.502945 -0.150099 0.093620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607659 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623856461 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=1.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180187858E-01 A.U. after 10 cycles Convg = 0.8105D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256968 -0.000084724 0.000209132 2 6 -0.000256446 0.000131379 -0.000184180 3 6 0.000053138 -0.000068226 -0.000028398 4 6 0.000479866 0.000210521 -0.000018647 5 6 -0.000476278 0.000109696 0.000189905 6 6 -0.000054581 -0.000060558 -0.000040479 7 1 0.000078005 -0.000027753 0.000012193 8 1 0.000071512 -0.000098458 0.000036541 9 1 -0.000072873 -0.000023011 -0.000101505 10 1 0.000033887 -0.000048149 0.000138810 11 1 0.000005191 -0.000022804 -0.000109121 12 1 -0.000006604 -0.000103317 0.000041669 13 1 -0.000033426 0.000089309 -0.000116797 14 1 -0.000078359 -0.000003904 -0.000029123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479866 RMS 0.000147762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000553111 RMS 0.000084411 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 --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33050151D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11297 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912366 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 3.43D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R4 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R5 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R6 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R7 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R8 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R9 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R10 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R11 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R12 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 A1 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A2 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A3 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A4 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A5 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A6 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A7 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A8 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A9 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A10 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A11 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A12 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A13 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A14 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A15 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A16 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A17 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A19 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A22 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A23 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A24 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 D1 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D2 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D3 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D4 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D5 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D6 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D7 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D8 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D9 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D10 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D11 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D12 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D13 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D14 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D15 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D16 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D17 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D18 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D19 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D20 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D21 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D22 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D23 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D24 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D25 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D26 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D27 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D28 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D29 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D30 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D31 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D32 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D33 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031153 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.063408 0.098533 0.181980 2 6 0 -2.670734 0.275697 -0.178454 3 6 0 -1.982872 1.341524 0.261858 4 6 0 -2.582435 2.362578 1.155588 5 6 0 -4.102902 2.367794 1.177688 6 6 0 -4.728465 1.068259 0.830322 7 1 0 -0.923255 1.491102 0.006209 8 1 0 -2.210819 -0.490772 -0.818983 9 1 0 -4.542555 -0.851559 -0.095541 10 1 0 -2.194177 2.176501 2.196065 11 1 0 -2.219684 3.382090 0.853612 12 1 0 -4.450635 2.688823 2.196611 13 1 0 -4.484632 3.136599 0.448865 14 1 0 -5.787651 0.957126 1.106532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449429 0.000000 3 C 2.424880 1.342764 0.000000 4 C 2.875256 2.478415 1.483503 0.000000 5 C 2.478415 2.875256 2.527153 1.520637 0.000000 6 C 1.342764 2.424880 2.817110 2.527153 1.483503 7 H 3.439580 2.136584 1.100235 2.198505 3.500159 8 H 2.186617 1.099670 2.139506 3.489791 3.967124 9 H 1.099670 2.186617 3.389591 3.967124 3.489791 10 H 3.445071 3.078718 2.117308 1.126038 2.171846 11 H 3.825200 3.304283 2.137794 1.123469 2.163408 12 H 3.304283 3.825200 3.412966 2.163408 1.123469 13 H 3.078718 3.445071 3.084813 2.171846 1.126038 14 H 2.136584 3.439580 3.916323 3.500159 2.198505 6 7 8 9 10 6 C 0.000000 7 H 3.916323 0.000000 8 H 3.389591 2.503316 0.000000 9 H 2.139506 4.312510 2.467899 0.000000 10 H 3.084813 2.623068 4.025561 4.464917 0.000000 11 H 3.412966 2.444311 4.218615 4.921423 1.804515 12 H 2.137794 4.321436 4.921423 4.218615 2.313887 13 H 2.117308 3.948039 4.464917 4.025561 3.036557 14 H 1.100235 5.015794 4.312510 2.503316 3.948039 11 12 13 14 11 H 0.000000 12 H 2.694700 0.000000 13 H 2.313887 1.804515 0.000000 14 H 4.321436 2.444311 2.623068 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724123 -0.029274 1.271808 2 6 0 0.724123 0.029274 1.271808 3 6 0 1.402150 0.134178 0.117558 4 6 0 0.724123 0.231798 -1.198319 5 6 0 -0.724123 -0.231798 -1.198319 6 6 0 -1.402150 -0.134178 0.117558 7 1 0 2.500871 0.187594 0.095758 8 1 0 1.233852 -0.015538 2.245174 9 1 0 -1.233852 0.015538 2.245174 10 1 0 0.772295 1.307184 -1.528751 11 1 0 1.296955 -0.365046 -1.958465 12 1 0 -1.296955 0.365046 -1.958465 13 1 0 -0.772295 -1.307184 -1.528751 14 1 0 -2.500871 -0.187594 0.095758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408750108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541090E-01 A.U. after 10 cycles Convg = 0.5495D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089858 0.000006683 -0.000078631 2 6 0.000089225 -0.000063250 0.000048378 3 6 0.000036623 0.000078855 0.000078687 4 6 -0.000043796 0.000075979 -0.000113062 5 6 0.000044058 -0.000052621 0.000125554 6 6 -0.000034508 0.000109844 0.000022233 7 1 -0.000006365 0.000018149 -0.000002775 8 1 0.000021450 -0.000017013 -0.000049575 9 1 -0.000022204 -0.000050298 0.000013576 10 1 -0.000041072 -0.000012496 0.000020877 11 1 -0.000059966 -0.000063192 -0.000014294 12 1 0.000058720 -0.000048005 -0.000045177 13 1 0.000041040 0.000009711 -0.000022366 14 1 0.000006655 0.000007654 0.000016576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125554 RMS 0.000054416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148885 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=-2.54796420D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334694 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 7.61D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R4 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R5 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R6 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R7 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R8 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R9 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R10 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R11 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R12 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 A1 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A2 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A3 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A4 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A5 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A6 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A7 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A8 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A9 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A10 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A11 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A12 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A13 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A14 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A15 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A16 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A17 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A19 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A22 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A23 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A24 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 D1 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D2 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D3 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D4 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D5 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D6 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D7 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D8 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D9 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D10 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D11 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D12 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D13 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D14 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D15 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D16 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D17 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D18 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D19 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D20 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D21 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D22 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D23 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D24 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D25 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D26 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D27 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D28 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D29 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D30 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D31 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D32 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D33 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011667 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.063924 0.098912 0.180392 2 6 0 -2.670226 0.274578 -0.177261 3 6 0 -1.982529 1.340577 0.263015 4 6 0 -2.582541 2.363527 1.154010 5 6 0 -4.102795 2.367006 1.179352 6 6 0 -4.728813 1.068702 0.828895 7 1 0 -0.922392 1.489269 0.008845 8 1 0 -2.209585 -0.492713 -0.816400 9 1 0 -4.543798 -0.850466 -0.098578 10 1 0 -2.192191 2.181948 2.194515 11 1 0 -2.222007 3.382433 0.847438 12 1 0 -4.448364 2.683838 2.200302 13 1 0 -4.486537 3.138368 0.454274 14 1 0 -5.788521 0.958316 1.103552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449541 0.000000 3 C 2.425029 1.342805 0.000000 4 C 2.875919 2.478645 1.483345 0.000000 5 C 2.478645 2.875919 2.527599 1.520469 0.000000 6 C 1.342805 2.425029 2.817129 2.527599 1.483345 7 H 3.439730 2.136594 1.100274 2.198142 3.500781 8 H 2.186821 1.099738 2.139543 3.489945 3.968030 9 H 1.099738 2.186821 3.389915 3.968030 3.489945 10 H 3.449510 3.080893 2.117205 1.126053 2.171453 11 H 3.823495 3.302979 2.137305 1.123450 2.163012 12 H 3.302979 3.823495 3.411418 2.163012 1.123450 13 H 3.080893 3.449510 3.088477 2.171453 1.126053 14 H 2.136594 3.439730 3.916402 3.500781 2.198142 6 7 8 9 10 6 C 0.000000 7 H 3.916402 0.000000 8 H 3.389915 2.503227 0.000000 9 H 2.139543 4.312827 2.468158 0.000000 10 H 3.088477 2.620944 4.027372 4.470332 0.000000 11 H 3.411418 2.444649 4.217258 4.919664 1.804624 12 H 2.137305 4.319949 4.919664 4.217258 2.311329 13 H 2.117205 3.952350 4.470332 4.027372 3.034337 14 H 1.100274 5.015925 4.312827 2.503227 3.952350 11 12 13 14 11 H 0.000000 12 H 2.697210 0.000000 13 H 2.311329 1.804624 0.000000 14 H 4.319949 2.444649 2.620944 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724032 -0.032722 1.272087 2 6 0 0.724032 0.032722 1.272087 3 6 0 1.401675 0.139140 0.117705 4 6 0 0.724032 0.231807 -1.198549 5 6 0 -0.724032 -0.231807 -1.198549 6 6 0 -1.401675 -0.139140 0.117705 7 1 0 2.500208 0.197066 0.095984 8 1 0 1.234046 -0.009071 2.245515 9 1 0 -1.234046 0.009071 2.245515 10 1 0 0.772162 1.305973 -1.532983 11 1 0 1.297456 -0.367889 -1.955972 12 1 0 -1.297456 0.367889 -1.955972 13 1 0 -0.772162 -1.305973 -1.532983 14 1 0 -2.500208 -0.197066 0.095984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491139 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368077490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=3.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658076E-01 A.U. after 9 cycles Convg = 0.8060D-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 0.000017046 0.000012251 0.000009779 2 6 -0.000016739 0.000015229 0.000004918 3 6 0.000022718 -0.000047103 -0.000003075 4 6 0.000031404 0.000072537 -0.000042704 5 6 -0.000030532 0.000005292 0.000084328 6 6 -0.000023563 -0.000028305 -0.000037255 7 1 -0.000009668 -0.000002527 0.000001055 8 1 -0.000003481 0.000001617 0.000001919 9 1 0.000003526 0.000002433 0.000000247 10 1 -0.000003298 -0.000004910 0.000013244 11 1 -0.000009113 -0.000022917 0.000002096 12 1 0.000008731 -0.000011135 -0.000020307 13 1 0.000003335 0.000008232 -0.000011467 14 1 0.000009632 -0.000000694 -0.000002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084328 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030538 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35683 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74669854D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15536 -0.03906 -0.08439 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224167 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 2.69D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R4 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R5 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R6 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R7 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R8 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R9 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R10 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R11 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R12 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 A1 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A2 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A3 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A4 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A5 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A6 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A7 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A8 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A9 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A10 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A11 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A12 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A13 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A14 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A15 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A16 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A17 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A19 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A22 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A23 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A24 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 D1 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D2 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D3 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D4 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D5 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D6 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D7 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D8 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D9 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D10 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D11 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D12 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D13 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D14 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D15 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D16 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D17 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D18 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D19 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D20 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D21 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D22 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D23 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D24 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D25 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D26 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D27 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D28 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D29 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D30 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D31 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D32 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D33 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007663 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.064142 0.099141 0.179513 2 6 0 -2.670013 0.273970 -0.176585 3 6 0 -1.982287 1.339894 0.263746 4 6 0 -2.582526 2.364271 1.152948 5 6 0 -4.102807 2.366536 1.180560 6 6 0 -4.729060 1.068934 0.827923 7 1 0 -0.921789 1.487780 0.010576 8 1 0 -2.208933 -0.494010 -0.814590 9 1 0 -4.544456 -0.849670 -0.100655 10 1 0 -2.190686 2.185635 2.193415 11 1 0 -2.223339 3.382736 0.843383 12 1 0 -4.447065 2.680611 2.202793 13 1 0 -4.487987 3.139526 0.457965 14 1 0 -5.789134 0.958940 1.101358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 3.439657 2.136505 1.100283 2.198021 3.501421 8 H 2.186748 1.099744 2.139481 3.490064 3.968640 9 H 1.099744 2.186748 3.389939 3.968640 3.490064 10 H 3.452405 3.082389 2.117152 1.126064 2.171360 11 H 3.822470 3.302163 2.137122 1.123440 2.163042 12 H 3.302163 3.822470 3.410653 2.163042 1.123440 13 H 3.082389 3.452405 3.091105 2.171360 1.126064 14 H 2.136505 3.439657 3.916478 3.501421 2.198021 6 7 8 9 10 6 C 0.000000 7 H 3.916478 0.000000 8 H 3.389939 2.503024 0.000000 9 H 2.139481 4.312744 2.467968 0.000000 10 H 3.091105 2.619521 4.028514 4.473932 0.000000 11 H 3.410653 2.445089 4.216425 4.918542 1.804634 12 H 2.137122 4.319286 4.918542 4.216425 2.310050 13 H 2.117152 3.955527 4.473932 4.028514 3.033033 14 H 1.100283 5.016027 4.312744 2.503024 3.955527 11 12 13 14 11 H 0.000000 12 H 2.699247 0.000000 13 H 2.310050 1.804634 0.000000 14 H 4.319286 2.445089 2.619521 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723867 -0.035461 1.272231 2 6 0 0.723867 0.035461 1.272231 3 6 0 1.401240 0.143683 0.117889 4 6 0 0.723867 0.232425 -1.198776 5 6 0 -0.723867 -0.232425 -1.198776 6 6 0 -1.401240 -0.143683 0.117889 7 1 0 2.499563 0.205704 0.096402 8 1 0 1.233979 -0.003645 2.245727 9 1 0 -1.233979 0.003645 2.245727 10 1 0 0.771119 1.305832 -1.535802 11 1 0 1.298328 -0.368546 -1.954386 12 1 0 -1.298328 0.368546 -1.954386 13 1 0 -0.771119 -1.305832 -1.535802 14 1 0 -2.499563 -0.205704 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332238303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 16 16 NBsUse= 32 1.00D-04 NBFU= 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=3.41D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874322E-01 A.U. after 9 cycles Convg = 0.4549D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010244 0.000005693 -0.000000978 2 6 0.000010332 0.000002168 0.000005182 3 6 0.000005402 0.000003087 -0.000004187 4 6 0.000004443 0.000003255 -0.000014070 5 6 -0.000004517 -0.000009818 0.000010560 6 6 -0.000005387 -0.000001675 0.000004942 7 1 -0.000004128 -0.000000005 0.000003823 8 1 -0.000002522 0.000001044 -0.000000308 9 1 0.000002537 0.000000279 0.000001015 10 1 0.000006277 0.000000725 0.000006841 11 1 -0.000000881 -0.000010362 0.000002489 12 1 0.000000724 -0.000003697 -0.000010008 13 1 -0.000006199 0.000006201 -0.000003137 14 1 0.000004162 0.000003105 -0.000002165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014070 RMS 0.000005619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010361 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76535746D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95326 0.11040 -0.03993 -0.02153 -0.00222 Iteration 1 RMS(Cart)= 0.00038720 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 6.07D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R6 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R7 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R8 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R9 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R10 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R11 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R12 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 A1 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A2 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A3 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A4 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A5 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A6 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A7 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A8 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A9 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A10 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A11 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A12 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A13 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A14 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A15 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A16 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A17 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A19 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A22 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A23 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A24 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 D1 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D2 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D3 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D4 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D5 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D6 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D7 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D8 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D9 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D10 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D11 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D12 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D13 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D14 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D15 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D16 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D17 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29446 D18 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D19 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D20 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D21 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67649 D22 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67649 D23 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D24 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D25 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D26 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D27 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D28 -0.31534 0.00000 0.00051 0.00004 0.00055 -0.31479 D29 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D30 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D31 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D32 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D33 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29446 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.453886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5171 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.4872 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.9957 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4872 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5156 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.6608 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.7937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6138 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.6697 -DE/DX = 0.0 ! ! A12 A(3,4,11) 109.3598 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3521 -DE/DX = 0.0 ! ! A14 A(5,4,11) 108.8639 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.6883 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6138 -DE/DX = 0.0 ! ! A17 A(4,5,12) 108.8639 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.3598 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.6883 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,6,14) 121.6608 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.7937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4298 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5227 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -172.5227 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 7.5248 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.5841 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -178.3906 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.4656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6591 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.5841 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3906 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.4656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0675 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 103.8353 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -140.6097 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 163.894 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -74.2032 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 41.3518 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.9734 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 147.7835 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -96.0081 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -96.0081 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 26.8021 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 143.0105 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 147.7835 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -89.4063 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 26.8021 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0675 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 163.894 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -140.6097 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 41.3518 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 103.8353 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -74.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.064142 0.099141 0.179513 2 6 0 -2.670013 0.273970 -0.176585 3 6 0 -1.982287 1.339894 0.263746 4 6 0 -2.582526 2.364271 1.152948 5 6 0 -4.102807 2.366536 1.180560 6 6 0 -4.729060 1.068934 0.827923 7 1 0 -0.921789 1.487780 0.010576 8 1 0 -2.208933 -0.494010 -0.814590 9 1 0 -4.544456 -0.849670 -0.100655 10 1 0 -2.190686 2.185635 2.193415 11 1 0 -2.223339 3.382736 0.843383 12 1 0 -4.447065 2.680611 2.202793 13 1 0 -4.487987 3.139526 0.457965 14 1 0 -5.789134 0.958940 1.101358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 3.439657 2.136505 1.100283 2.198021 3.501421 8 H 2.186748 1.099744 2.139481 3.490064 3.968640 9 H 1.099744 2.186748 3.389939 3.968640 3.490064 10 H 3.452405 3.082389 2.117152 1.126064 2.171360 11 H 3.822470 3.302163 2.137122 1.123440 2.163042 12 H 3.302163 3.822470 3.410653 2.163042 1.123440 13 H 3.082389 3.452405 3.091105 2.171360 1.126064 14 H 2.136505 3.439657 3.916478 3.501421 2.198021 6 7 8 9 10 6 C 0.000000 7 H 3.916478 0.000000 8 H 3.389939 2.503024 0.000000 9 H 2.139481 4.312744 2.467968 0.000000 10 H 3.091105 2.619521 4.028514 4.473932 0.000000 11 H 3.410653 2.445089 4.216425 4.918542 1.804634 12 H 2.137122 4.319286 4.918542 4.216425 2.310050 13 H 2.117152 3.955527 4.473932 4.028514 3.033033 14 H 1.100283 5.016027 4.312744 2.503024 3.955527 11 12 13 14 11 H 0.000000 12 H 2.699247 0.000000 13 H 2.310050 1.804634 0.000000 14 H 4.319286 2.445089 2.619521 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723867 -0.035461 1.272231 2 6 0 0.723867 0.035461 1.272231 3 6 0 1.401240 0.143683 0.117889 4 6 0 0.723867 0.232425 -1.198776 5 6 0 -0.723867 -0.232425 -1.198776 6 6 0 -1.401240 -0.143683 0.117889 7 1 0 2.499563 0.205704 0.096402 8 1 0 1.233979 -0.003645 2.245727 9 1 0 -1.233979 0.003645 2.245727 10 1 0 0.771119 1.305832 -1.535802 11 1 0 1.298328 -0.368546 -1.954386 12 1 0 -1.298328 0.368546 -1.954386 13 1 0 -0.771119 -1.305832 -1.535802 14 1 0 -2.499563 -0.205704 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364699 2.6558214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154915 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877234 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 H 0.000000 0.000000 0.872727 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913747 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912179 0.000000 14 H 0.000000 0.877234 Mulliken atomic charges: 1 1 C -0.140047 2 C -0.140047 3 C -0.154915 4 C -0.129151 5 C -0.129151 6 C -0.154915 7 H 0.122766 8 H 0.127273 9 H 0.127273 10 H 0.087821 11 H 0.086253 12 H 0.086253 13 H 0.087821 14 H 0.122766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.012773 3 C -0.032150 4 C 0.044923 5 C 0.044923 6 C -0.032150 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= 1.317332238303D+02 E-N=-2.214851804458D+02 KE=-2.018625443387D+01 1|1|UNPC-CHWS-LAP80|FOpt|RAM1|ZDO|C6H8|NHT10|01-Nov-2012|0||# opt am1 geom=connectivity||chxdn||0,1|C,-4.0641415068,0.0991407436,0.179512845 9|C,-2.6700131295,0.2739697173,-0.1765853575|C,-1.982287234,1.33989377 83,0.2637456072|C,-2.5825259991,2.3642707434,1.1529481883|C,-4.1028067 088,2.3665360276,1.1805600254|C,-4.7290600161,1.068934358,0.82792328|H ,-0.9217888654,1.4877797391,0.0105761065|H,-2.2089330058,-0.4940096182 ,-0.814590326|H,-4.5444558752,-0.8496699054,-0.1006548536|H,-2.1906864 362,2.1856353484,2.1934154137|H,-2.2233388817,3.3827359363,0.843383125 7|H,-4.4470645699,2.6806106876,2.2027933135|H,-4.4879873556,3.13952595 34,0.4579651608|H,-5.7891338599,0.9589401812,1.1013580437||Version=EM6 4W-G09RevC.01|State=1-A|HF=0.0277113|RMSD=4.549e-009|RMSF=5.619e-006|D ipole=0.0016764,0.1496291,0.0800245|PG=C02 [X(C6H8)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 19:05:17 2012.