Entering Link 1 = C:\G09W\l1.exe PID= 4320. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 05-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diel s_Alder_IRC_minimise.chk -------------------------------- # opt freq 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; ------------------------ Diels_alder_IRC_minimise ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.55738 0.34426 0. C 0.60822 -0.39344 -0.54577 H 1.44944 0.20161 -0.92571 C 0.60879 -1.73138 -0.54585 C -0.55613 -2.47017 -0.00013 H 1.45053 -2.32566 -0.92587 C -1.87753 -0.30426 -0.37851 C -1.87692 -1.82276 -0.37835 H -2.16537 0.05288 -1.40365 H -2.66897 0.06707 0.32516 H -2.66783 -2.19458 0.32566 H -2.16482 -2.18034 -1.40332 H -0.55048 -3.53252 -0.36004 H -0.46413 -2.49995 1.12082 H -0.46552 0.37391 1.12096 H -0.55262 1.40668 -0.35972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 estimate D2E/DX2 ! ! R2 R(1,7) 1.5188 estimate D2E/DX2 ! ! R3 R(1,15) 1.1251 estimate D2E/DX2 ! ! R4 R(1,16) 1.1217 estimate D2E/DX2 ! ! R5 R(2,3) 1.0982 estimate D2E/DX2 ! ! R6 R(2,4) 1.3379 estimate D2E/DX2 ! ! R7 R(4,5) 1.4835 estimate D2E/DX2 ! ! R8 R(4,6) 1.0982 estimate D2E/DX2 ! ! R9 R(5,8) 1.5188 estimate D2E/DX2 ! ! R10 R(5,13) 1.1217 estimate D2E/DX2 ! ! R11 R(5,14) 1.1251 estimate D2E/DX2 ! ! R12 R(7,8) 1.5185 estimate D2E/DX2 ! ! R13 R(7,9) 1.1231 estimate D2E/DX2 ! ! R14 R(7,10) 1.1222 estimate D2E/DX2 ! ! R15 R(8,11) 1.1222 estimate D2E/DX2 ! ! R16 R(8,12) 1.1231 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2679 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.3906 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.4685 estimate D2E/DX2 ! ! A4 A(7,1,15) 109.3006 estimate D2E/DX2 ! ! A5 A(7,1,16) 109.16 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.1106 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3666 estimate D2E/DX2 ! ! A8 A(1,2,4) 119.8442 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.7847 estimate D2E/DX2 ! ! A10 A(2,4,5) 119.8453 estimate D2E/DX2 ! ! A11 A(2,4,6) 122.7843 estimate D2E/DX2 ! ! A12 A(5,4,6) 117.3659 estimate D2E/DX2 ! ! A13 A(4,5,8) 112.2717 estimate D2E/DX2 ! ! A14 A(4,5,13) 110.4679 estimate D2E/DX2 ! ! A15 A(4,5,14) 108.3891 estimate D2E/DX2 ! ! A16 A(8,5,13) 109.1596 estimate D2E/DX2 ! ! A17 A(8,5,14) 109.2998 estimate D2E/DX2 ! ! A18 A(13,5,14) 107.1101 estimate D2E/DX2 ! ! A19 A(1,7,8) 115.2537 estimate D2E/DX2 ! ! A20 A(1,7,9) 108.3295 estimate D2E/DX2 ! ! A21 A(1,7,10) 108.3879 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.5542 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.3355 estimate D2E/DX2 ! ! A24 A(9,7,10) 106.6413 estimate D2E/DX2 ! ! A25 A(5,8,7) 115.2552 estimate D2E/DX2 ! ! A26 A(5,8,11) 108.3869 estimate D2E/DX2 ! ! A27 A(5,8,12) 108.33 estimate D2E/DX2 ! ! A28 A(7,8,11) 109.3354 estimate D2E/DX2 ! ! A29 A(7,8,12) 108.5534 estimate D2E/DX2 ! ! A30 A(11,8,12) 106.6409 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 140.7858 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -39.9641 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -98.3821 estimate D2E/DX2 ! ! D4 D(15,1,2,4) 80.868 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 18.6859 estimate D2E/DX2 ! ! D6 D(16,1,2,4) -162.0641 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 38.0355 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -83.7608 estimate D2E/DX2 ! ! D9 D(2,1,7,10) 160.8956 estimate D2E/DX2 ! ! D10 D(15,1,7,8) -82.2707 estimate D2E/DX2 ! ! D11 D(15,1,7,9) 155.9329 estimate D2E/DX2 ! ! D12 D(15,1,7,10) 40.5893 estimate D2E/DX2 ! ! D13 D(16,1,7,8) 160.8764 estimate D2E/DX2 ! ! D14 D(16,1,7,9) 39.08 estimate D2E/DX2 ! ! D15 D(16,1,7,10) -76.2635 estimate D2E/DX2 ! ! D16 D(1,2,4,5) -0.0024 estimate D2E/DX2 ! ! D17 D(1,2,4,6) -179.2079 estimate D2E/DX2 ! ! D18 D(3,2,4,5) 179.2055 estimate D2E/DX2 ! ! D19 D(3,2,4,6) -0.0001 estimate D2E/DX2 ! ! D20 D(2,4,5,8) 39.9591 estimate D2E/DX2 ! ! D21 D(2,4,5,13) 162.0607 estimate D2E/DX2 ! ! D22 D(2,4,5,14) -80.8734 estimate D2E/DX2 ! ! D23 D(6,4,5,8) -140.793 estimate D2E/DX2 ! ! D24 D(6,4,5,13) -18.6914 estimate D2E/DX2 ! ! D25 D(6,4,5,14) 98.3745 estimate D2E/DX2 ! ! D26 D(4,5,8,7) -38.0088 estimate D2E/DX2 ! ! D27 D(4,5,8,11) -160.8691 estimate D2E/DX2 ! ! D28 D(4,5,8,12) 83.7881 estimate D2E/DX2 ! ! D29 D(13,5,8,7) -160.8511 estimate D2E/DX2 ! ! D30 D(13,5,8,11) 76.2886 estimate D2E/DX2 ! ! D31 D(13,5,8,12) -39.0543 estimate D2E/DX2 ! ! D32 D(14,5,8,7) 82.2974 estimate D2E/DX2 ! ! D33 D(14,5,8,11) -40.5629 estimate D2E/DX2 ! ! D34 D(14,5,8,12) -155.9057 estimate D2E/DX2 ! ! D35 D(1,7,8,5) -0.0184 estimate D2E/DX2 ! ! D36 D(1,7,8,11) 122.3354 estimate D2E/DX2 ! ! D37 D(1,7,8,12) -121.6949 estimate D2E/DX2 ! ! D38 D(9,7,8,5) 121.6568 estimate D2E/DX2 ! ! D39 D(9,7,8,11) -115.9894 estimate D2E/DX2 ! ! D40 D(9,7,8,12) -0.0196 estimate D2E/DX2 ! ! D41 D(10,7,8,5) -122.3724 estimate D2E/DX2 ! ! D42 D(10,7,8,11) -0.0186 estimate D2E/DX2 ! ! D43 D(10,7,8,12) 115.9511 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557377 0.344262 0.000000 2 6 0 0.608218 -0.393445 -0.545766 3 1 0 1.449442 0.201613 -0.925715 4 6 0 0.608791 -1.731379 -0.545846 5 6 0 -0.556134 -2.470173 -0.000127 6 1 0 1.450529 -2.325664 -0.925869 7 6 0 -1.877529 -0.304257 -0.378514 8 6 0 -1.876916 -1.822762 -0.378352 9 1 0 -2.165367 0.052881 -1.403651 10 1 0 -2.668971 0.067072 0.325164 11 1 0 -2.667831 -2.194578 0.325664 12 1 0 -2.164819 -2.180338 -1.403318 13 1 0 -0.550484 -3.532523 -0.360044 14 1 0 -0.464126 -2.499951 1.120820 15 1 0 -0.465518 0.373907 1.120960 16 1 0 -0.552617 1.406680 -0.359724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483470 0.000000 3 H 2.214638 1.098232 0.000000 4 C 2.442577 1.337934 2.141833 0.000000 5 C 2.814436 2.442589 3.466625 1.483468 0.000000 6 H 3.466616 2.141831 2.527277 1.098233 2.214629 7 C 1.518766 2.492963 3.409409 2.871666 2.565240 8 C 2.565215 2.871736 3.932220 2.493020 1.518769 9 H 2.154245 2.937337 3.649300 3.408133 3.305347 10 H 2.154390 3.422070 4.306289 3.838856 3.317757 11 H 3.317496 3.838746 4.925405 3.422037 2.154381 12 H 3.305567 3.408535 4.354845 2.937641 2.154255 13 H 3.893474 3.351253 4.273577 2.150014 1.121677 14 H 3.058510 2.892196 3.892106 2.125942 1.125111 15 H 1.125109 2.125962 2.808138 2.892164 3.058405 16 H 1.121676 2.150023 2.404324 3.351257 3.893497 6 7 8 9 10 6 H 0.000000 7 C 3.932131 0.000000 8 C 3.409483 1.518505 0.000000 9 H 4.354361 1.123078 2.156961 0.000000 10 H 4.925500 1.122243 2.166508 1.800727 0.000000 11 H 4.306322 2.166508 1.122244 2.879944 2.261650 12 H 3.649632 2.156951 1.123078 2.233219 2.879700 13 H 2.404312 3.490429 2.164034 4.068426 4.232563 14 H 2.808063 3.011110 2.168428 3.972925 3.476208 15 H 3.892098 2.168434 3.010869 3.060426 2.362763 16 H 4.273582 2.164036 3.490474 2.350217 2.596648 11 12 13 14 15 11 H 0.000000 12 H 1.800723 0.000000 13 H 2.596816 2.350086 0.000000 14 H 2.362592 3.060357 1.807379 0.000000 15 H 3.475599 3.972879 4.178610 2.873858 0.000000 16 H 4.232369 4.068781 4.939204 4.178709 1.807384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407229 0.089063 0.302283 2 6 0 -0.669314 1.290468 -0.159011 3 1 0 -1.264221 2.156745 -0.478013 4 6 0 0.668621 1.290805 -0.159072 5 6 0 1.407207 0.089806 0.302198 6 1 0 1.263056 2.157386 -0.478131 7 6 0 -0.758949 -1.200862 -0.169392 8 6 0 0.759556 -1.200535 -0.169211 9 1 0 -1.116143 -1.414822 -1.212435 10 1 0 -1.130418 -2.040389 0.476080 11 1 0 1.131232 -2.039694 0.476623 12 1 0 1.117076 -1.414700 -1.212100 13 1 0 2.469556 0.120910 -0.056417 14 1 0 1.437006 0.101663 1.426852 15 1 0 -1.436852 0.100781 1.426941 16 1 0 -2.469647 0.119647 -0.056169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6775822 4.6646681 2.6126771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2166141166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=883444. SCF Done: E(RAM1) = -0.109934993218E-01 A.U. after 12 cycles Convg = 0.2199D-08 -V/T = 0.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42154 -1.15790 -1.15379 -0.88321 -0.83624 Alpha occ. eigenvalues -- -0.64905 -0.62443 -0.60064 -0.53212 -0.50179 Alpha occ. eigenvalues -- -0.50090 -0.47881 -0.47298 -0.42307 -0.42025 Alpha occ. eigenvalues -- -0.39664 -0.35162 Alpha virt. eigenvalues -- 0.04862 0.13676 0.14331 0.14440 0.15823 Alpha virt. eigenvalues -- 0.15974 0.16479 0.16621 0.17335 0.17798 Alpha virt. eigenvalues -- 0.18069 0.18474 0.18959 0.19434 0.19509 Alpha virt. eigenvalues -- 0.21306 0.22243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129389 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167256 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167253 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875975 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149932 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922221 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924565 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924568 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922223 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917500 0.000000 0.000000 0.000000 14 H 0.000000 0.913164 0.000000 0.000000 15 H 0.000000 0.000000 0.913162 0.000000 16 H 0.000000 0.000000 0.000000 0.917499 Mulliken atomic charges: 1 1 C -0.129389 2 C -0.167256 3 H 0.124026 4 C -0.167253 5 C -0.129388 6 H 0.124025 7 C -0.149933 8 C -0.149932 9 H 0.077779 10 H 0.075435 11 H 0.075432 12 H 0.077777 13 H 0.082500 14 H 0.086836 15 H 0.086838 16 H 0.082501 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039950 2 C -0.043229 4 C -0.043228 5 C 0.039949 7 C 0.003281 8 C 0.003278 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2130 Z= 0.1180 Tot= 0.2435 N-N= 1.452166141166D+02 E-N=-2.460037191704D+02 KE=-2.164152019185D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005344 0.000050788 -0.000080963 2 6 0.000016203 -0.000001339 0.000048122 3 1 0.000005968 -0.000001626 0.000011527 4 6 0.000016200 0.000001403 0.000048041 5 6 -0.000005278 -0.000050836 -0.000081104 6 1 0.000005965 0.000001640 0.000011513 7 6 -0.000009995 -0.000000856 0.000036784 8 6 -0.000010068 0.000000852 0.000037119 9 1 -0.000009070 -0.000001107 0.000005010 10 1 0.000003322 -0.000000892 0.000008277 11 1 0.000003352 0.000000927 0.000008352 12 1 -0.000009130 0.000001068 0.000005068 13 1 -0.000001231 0.000000498 -0.000021721 14 1 0.000000186 -0.000020811 -0.000007180 15 1 0.000000148 0.000020781 -0.000007158 16 1 -0.000001228 -0.000000490 -0.000021687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081104 RMS 0.000024612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048979 RMS 0.000017353 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.00938 0.01488 0.01543 0.01979 Eigenvalues --- 0.02983 0.03100 0.03814 0.04599 0.04944 Eigenvalues --- 0.05276 0.05918 0.05971 0.08095 0.08825 Eigenvalues --- 0.08827 0.09433 0.09448 0.10162 0.11905 Eigenvalues --- 0.12621 0.15998 0.15999 0.19787 0.20785 Eigenvalues --- 0.21935 0.28795 0.29000 0.30492 0.31051 Eigenvalues --- 0.31051 0.31254 0.31254 0.31337 0.31337 Eigenvalues --- 0.31394 0.31394 0.32242 0.33732 0.33878 Eigenvalues --- 0.33878 0.55165 RFO step: Lambda=-1.32427885D-06 EMin= 5.63961895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00142352 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80335 0.00001 0.00000 0.00005 0.00005 2.80340 R2 2.87005 0.00002 0.00000 0.00005 0.00005 2.87010 R3 2.12615 -0.00001 0.00000 -0.00002 -0.00002 2.12613 R4 2.11966 0.00001 0.00000 0.00002 0.00002 2.11968 R5 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R6 2.52833 0.00003 0.00000 0.00007 0.00007 2.52839 R7 2.80335 0.00001 0.00000 0.00005 0.00005 2.80340 R8 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R9 2.87006 0.00002 0.00000 0.00005 0.00005 2.87010 R10 2.11966 0.00001 0.00000 0.00002 0.00002 2.11968 R11 2.12615 -0.00001 0.00000 -0.00002 -0.00002 2.12613 R12 2.86956 0.00003 0.00000 0.00009 0.00009 2.86965 R13 2.12231 0.00000 0.00000 -0.00001 -0.00001 2.12230 R14 2.12073 0.00000 0.00000 0.00001 0.00001 2.12074 R15 2.12073 0.00000 0.00000 0.00001 0.00001 2.12074 R16 2.12231 0.00000 0.00000 -0.00001 -0.00001 2.12230 A1 1.95945 0.00001 0.00000 0.00050 0.00050 1.95995 A2 1.89177 -0.00001 0.00000 -0.00020 -0.00020 1.89157 A3 1.92804 0.00001 0.00000 -0.00002 -0.00002 1.92802 A4 1.90766 -0.00002 0.00000 -0.00022 -0.00022 1.90743 A5 1.90520 0.00001 0.00000 0.00000 0.00000 1.90520 A6 1.86943 0.00000 0.00000 -0.00009 -0.00009 1.86935 A7 2.04843 0.00000 0.00000 -0.00026 -0.00026 2.04818 A8 2.09168 0.00001 0.00000 0.00054 0.00054 2.09222 A9 2.14300 -0.00001 0.00000 -0.00028 -0.00028 2.14272 A10 2.09169 0.00001 0.00000 0.00054 0.00054 2.09224 A11 2.14299 -0.00001 0.00000 -0.00028 -0.00028 2.14271 A12 2.04842 0.00000 0.00000 -0.00026 -0.00026 2.04816 A13 1.95951 0.00001 0.00000 0.00051 0.00050 1.96002 A14 1.92803 0.00001 0.00000 -0.00002 -0.00002 1.92801 A15 1.89175 -0.00001 0.00000 -0.00020 -0.00020 1.89154 A16 1.90519 0.00001 0.00000 0.00000 0.00000 1.90520 A17 1.90764 -0.00002 0.00000 -0.00022 -0.00022 1.90742 A18 1.86942 0.00000 0.00000 -0.00009 -0.00009 1.86934 A19 2.01156 0.00001 0.00000 0.00051 0.00050 2.01206 A20 1.89071 0.00001 0.00000 -0.00009 -0.00009 1.89062 A21 1.89173 -0.00001 0.00000 -0.00012 -0.00012 1.89161 A22 1.89463 -0.00002 0.00000 -0.00026 -0.00026 1.89436 A23 1.90826 0.00002 0.00000 0.00001 0.00001 1.90828 A24 1.86124 0.00000 0.00000 -0.00009 -0.00009 1.86115 A25 2.01158 0.00001 0.00000 0.00051 0.00050 2.01209 A26 1.89171 -0.00001 0.00000 -0.00012 -0.00012 1.89159 A27 1.89072 0.00001 0.00000 -0.00009 -0.00009 1.89063 A28 1.90826 0.00002 0.00000 0.00001 0.00001 1.90828 A29 1.89461 -0.00002 0.00000 -0.00026 -0.00026 1.89435 A30 1.86123 0.00000 0.00000 -0.00009 -0.00009 1.86115 D1 2.45718 0.00003 0.00000 0.00165 0.00165 2.45883 D2 -0.69750 0.00005 0.00000 0.00230 0.00231 -0.69520 D3 -1.71709 0.00001 0.00000 0.00155 0.00155 -1.71554 D4 1.41141 0.00003 0.00000 0.00221 0.00221 1.41362 D5 0.32613 0.00001 0.00000 0.00132 0.00132 0.32745 D6 -2.82855 0.00002 0.00000 0.00197 0.00197 -2.82658 D7 0.66385 -0.00005 0.00000 -0.00220 -0.00220 0.66164 D8 -1.46190 -0.00003 0.00000 -0.00214 -0.00214 -1.46404 D9 2.80816 -0.00003 0.00000 -0.00193 -0.00193 2.80623 D10 -1.43590 -0.00002 0.00000 -0.00212 -0.00212 -1.43802 D11 2.72154 0.00000 0.00000 -0.00206 -0.00206 2.71949 D12 0.70842 0.00000 0.00000 -0.00184 -0.00184 0.70657 D13 2.80782 -0.00002 0.00000 -0.00189 -0.00189 2.80593 D14 0.68208 0.00000 0.00000 -0.00183 -0.00183 0.68025 D15 -1.33105 0.00000 0.00000 -0.00161 -0.00161 -1.33266 D16 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D17 -3.12777 -0.00002 0.00000 -0.00069 -0.00069 -3.12846 D18 3.12773 0.00002 0.00000 0.00069 0.00069 3.12841 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.69742 -0.00005 0.00000 -0.00230 -0.00230 0.69511 D21 2.82849 -0.00002 0.00000 -0.00197 -0.00197 2.82652 D22 -1.41151 -0.00003 0.00000 -0.00221 -0.00221 -1.41371 D23 -2.45730 -0.00003 0.00000 -0.00165 -0.00165 -2.45896 D24 -0.32623 -0.00001 0.00000 -0.00132 -0.00132 -0.32754 D25 1.71696 -0.00001 0.00000 -0.00156 -0.00156 1.71540 D26 -0.66338 0.00005 0.00000 0.00221 0.00221 -0.66117 D27 -2.80770 0.00003 0.00000 0.00193 0.00193 -2.80576 D28 1.46238 0.00003 0.00000 0.00215 0.00215 1.46452 D29 -2.80738 0.00002 0.00000 0.00190 0.00190 -2.80548 D30 1.33149 0.00000 0.00000 0.00162 0.00162 1.33311 D31 -0.68163 0.00000 0.00000 0.00183 0.00183 -0.67979 D32 1.43636 0.00002 0.00000 0.00213 0.00213 1.43849 D33 -0.70796 0.00000 0.00000 0.00185 0.00185 -0.70610 D34 -2.72107 0.00000 0.00000 0.00207 0.00206 -2.71900 D35 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D36 2.13515 0.00001 0.00000 0.00021 0.00021 2.13536 D37 -2.12398 0.00000 0.00000 -0.00004 -0.00004 -2.12401 D38 2.12331 0.00000 0.00000 0.00002 0.00002 2.12333 D39 -2.02440 0.00000 0.00000 0.00024 0.00024 -2.02416 D40 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D41 -2.13580 -0.00001 0.00000 -0.00022 -0.00022 -2.13602 D42 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D43 2.02373 0.00000 0.00000 -0.00025 -0.00025 2.02348 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005371 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-6.630354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557427 0.344990 -0.000870 2 6 0 0.608613 -0.393427 -0.544788 3 1 0 1.450275 0.201376 -0.924165 4 6 0 0.609186 -1.731395 -0.544871 5 6 0 -0.556184 -2.470901 -0.000999 6 1 0 1.451361 -2.325424 -0.924324 7 6 0 -1.877634 -0.304233 -0.378085 8 6 0 -1.877022 -1.822786 -0.377918 9 1 0 -2.166469 0.052621 -1.403036 10 1 0 -2.668578 0.067114 0.326150 11 1 0 -2.667435 -2.194615 0.326662 12 1 0 -2.165928 -2.180083 -1.402694 13 1 0 -0.550589 -3.532616 -0.362818 14 1 0 -0.464379 -2.502793 1.119895 15 1 0 -0.465778 0.376745 1.120038 16 1 0 -0.552721 1.406774 -0.362494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483494 0.000000 3 H 2.214490 1.098231 0.000000 4 C 2.443010 1.337969 2.141705 0.000000 5 C 2.815891 2.443022 3.466868 1.483493 0.000000 6 H 3.466859 2.141702 2.526800 1.098232 2.214481 7 C 1.518791 2.493425 3.410105 2.872086 2.565711 8 C 2.565686 2.872158 3.932749 2.493482 1.518794 9 H 2.154196 2.938814 3.651340 3.409314 3.305585 10 H 2.154325 3.422077 4.306538 3.838887 3.318246 11 H 3.317981 3.838775 4.925532 3.422044 2.154316 12 H 3.305809 3.409724 4.356289 2.939122 2.154205 13 H 3.894468 3.351324 4.273320 2.150027 1.121688 14 H 3.061803 2.893425 3.893149 2.125804 1.125100 15 H 1.125097 2.125824 2.807273 2.893394 3.061697 16 H 1.121687 2.150035 2.404257 3.351328 3.894491 6 7 8 9 10 6 H 0.000000 7 C 3.932657 0.000000 8 C 3.410181 1.518553 0.000000 9 H 4.355795 1.123074 2.156802 0.000000 10 H 4.925629 1.122247 2.166563 1.800669 0.000000 11 H 4.306571 2.166563 1.122249 2.879737 2.261729 12 H 3.651676 2.156791 1.123074 2.232703 2.879488 13 H 2.404247 3.490522 2.164064 4.067806 4.233038 14 H 2.807196 3.012457 2.168274 3.973969 3.477491 15 H 3.893143 2.168281 3.012211 3.059952 2.361876 16 H 4.273325 2.164066 3.490569 2.349604 2.597263 11 12 13 14 15 11 H 0.000000 12 H 1.800664 0.000000 13 H 2.597435 2.349470 0.000000 14 H 2.361705 3.059880 1.807321 0.000000 15 H 3.476871 3.973922 4.182005 2.879539 0.000000 16 H 4.232842 4.068169 4.939391 4.182105 1.807325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407957 0.089088 0.301273 2 6 0 -0.669337 1.290712 -0.158400 3 1 0 -1.263993 2.157315 -0.476983 4 6 0 0.668631 1.291055 -0.158464 5 6 0 1.407935 0.089846 0.301186 6 1 0 1.262807 2.157967 -0.477106 7 6 0 -0.758967 -1.201080 -0.168838 8 6 0 0.759586 -1.200747 -0.168653 9 1 0 -1.115876 -1.416269 -1.211721 10 1 0 -1.130450 -2.040016 0.477402 11 1 0 1.131278 -2.039307 0.477956 12 1 0 1.116828 -1.416144 -1.211379 13 1 0 2.469649 0.120959 -0.059337 14 1 0 1.439847 0.101740 1.425770 15 1 0 -1.439692 0.100838 1.425861 16 1 0 -2.469742 0.119673 -0.059085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6773350 4.6632246 2.6112762 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2072788785 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=883444. SCF Done: E(RAM1) = -0.109945420384E-01 A.U. after 9 cycles Convg = 0.1656D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015312 -0.000055970 -0.000033080 2 6 -0.000089275 -0.000068243 0.000001009 3 1 0.000027446 0.000007045 0.000032069 4 6 -0.000089315 0.000068147 0.000001224 5 6 0.000015293 0.000056032 -0.000033282 6 1 0.000027435 -0.000007034 0.000032047 7 6 0.000044623 -0.000030872 0.000012945 8 6 0.000044615 0.000030903 0.000013073 9 1 -0.000011116 0.000008811 -0.000006388 10 1 0.000002992 -0.000012517 0.000012520 11 1 0.000003118 0.000012587 0.000012615 12 1 -0.000011291 -0.000008883 -0.000006374 13 1 0.000000816 0.000011746 -0.000031867 14 1 0.000009294 -0.000030410 0.000012662 15 1 0.000009254 0.000030362 0.000012644 16 1 0.000000800 -0.000011704 -0.000031816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089315 RMS 0.000032231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084677 RMS 0.000019021 Search for a local minimum. Step number 2 out of a maximum of 99 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 1 2 DE= -1.04D-06 DEPred=-6.63D-07 R= 1.57D+00 SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2200D-02 Trust test= 1.57D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00257 0.00564 0.01488 0.01684 0.01979 Eigenvalues --- 0.02982 0.03195 0.03810 0.04944 0.05097 Eigenvalues --- 0.05341 0.05932 0.05970 0.08100 0.08832 Eigenvalues --- 0.08834 0.09452 0.09469 0.10162 0.11909 Eigenvalues --- 0.12678 0.15998 0.16000 0.19799 0.20793 Eigenvalues --- 0.21944 0.28800 0.29363 0.30562 0.31051 Eigenvalues --- 0.31111 0.31254 0.31296 0.31337 0.31337 Eigenvalues --- 0.31394 0.31402 0.32249 0.33875 0.33878 Eigenvalues --- 0.37899 0.58494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.68849101D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.35673 -1.35673 Iteration 1 RMS(Cart)= 0.00387684 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80340 -0.00007 0.00006 -0.00052 -0.00046 2.80294 R2 2.87010 -0.00004 0.00006 -0.00032 -0.00026 2.86984 R3 2.12613 0.00001 -0.00003 0.00011 0.00008 2.12621 R4 2.11968 0.00000 0.00003 -0.00001 0.00002 2.11970 R5 2.07536 0.00001 0.00000 0.00010 0.00009 2.07545 R6 2.52839 -0.00008 0.00009 -0.00037 -0.00028 2.52811 R7 2.80340 -0.00007 0.00006 -0.00052 -0.00046 2.80294 R8 2.07536 0.00001 0.00000 0.00010 0.00009 2.07545 R9 2.87010 -0.00004 0.00006 -0.00032 -0.00026 2.86984 R10 2.11968 0.00000 0.00003 -0.00001 0.00002 2.11970 R11 2.12613 0.00001 -0.00003 0.00011 0.00008 2.12621 R12 2.86965 -0.00005 0.00012 -0.00036 -0.00024 2.86941 R13 2.12230 0.00001 -0.00001 0.00009 0.00008 2.12238 R14 2.12074 0.00000 0.00001 0.00001 0.00002 2.12076 R15 2.12074 0.00000 0.00001 0.00001 0.00002 2.12076 R16 2.12230 0.00001 -0.00001 0.00009 0.00008 2.12238 A1 1.95995 0.00000 0.00068 0.00046 0.00114 1.96108 A2 1.89157 -0.00001 -0.00027 0.00010 -0.00018 1.89140 A3 1.92802 0.00000 -0.00003 -0.00049 -0.00052 1.92749 A4 1.90743 0.00001 -0.00030 0.00025 -0.00005 1.90738 A5 1.90520 0.00000 0.00000 -0.00029 -0.00028 1.90492 A6 1.86935 0.00000 -0.00012 -0.00004 -0.00016 1.86919 A7 2.04818 -0.00001 -0.00035 -0.00030 -0.00065 2.04752 A8 2.09222 0.00001 0.00074 0.00059 0.00132 2.09354 A9 2.14272 -0.00001 -0.00038 -0.00030 -0.00068 2.14204 A10 2.09224 0.00001 0.00074 0.00059 0.00132 2.09356 A11 2.14271 -0.00001 -0.00038 -0.00030 -0.00068 2.14204 A12 2.04816 -0.00001 -0.00035 -0.00031 -0.00065 2.04751 A13 1.96002 0.00000 0.00068 0.00046 0.00114 1.96116 A14 1.92801 0.00000 -0.00003 -0.00050 -0.00052 1.92748 A15 1.89154 -0.00001 -0.00028 0.00010 -0.00018 1.89137 A16 1.90520 0.00000 0.00000 -0.00029 -0.00028 1.90491 A17 1.90742 0.00001 -0.00030 0.00025 -0.00005 1.90737 A18 1.86934 0.00000 -0.00012 -0.00004 -0.00016 1.86918 A19 2.01206 0.00000 0.00068 0.00051 0.00118 2.01324 A20 1.89062 0.00001 -0.00012 0.00006 -0.00006 1.89056 A21 1.89161 0.00000 -0.00016 -0.00022 -0.00038 1.89123 A22 1.89436 -0.00001 -0.00036 -0.00004 -0.00040 1.89397 A23 1.90828 0.00000 0.00002 -0.00033 -0.00031 1.90797 A24 1.86115 0.00000 -0.00012 -0.00001 -0.00013 1.86102 A25 2.01209 0.00000 0.00069 0.00051 0.00118 2.01327 A26 1.89159 0.00000 -0.00016 -0.00022 -0.00038 1.89121 A27 1.89063 0.00001 -0.00012 0.00006 -0.00006 1.89057 A28 1.90828 0.00000 0.00002 -0.00033 -0.00031 1.90797 A29 1.89435 -0.00001 -0.00036 -0.00004 -0.00040 1.89395 A30 1.86115 0.00000 -0.00012 -0.00001 -0.00013 1.86101 D1 2.45883 0.00002 0.00224 0.00380 0.00604 2.46487 D2 -0.69520 0.00001 0.00313 0.00232 0.00544 -0.68975 D3 -1.71554 0.00002 0.00211 0.00447 0.00658 -1.70896 D4 1.41362 0.00001 0.00299 0.00299 0.00598 1.41960 D5 0.32745 0.00002 0.00179 0.00420 0.00599 0.33344 D6 -2.82658 0.00001 0.00267 0.00272 0.00539 -2.82119 D7 0.66164 -0.00002 -0.00299 -0.00223 -0.00522 0.65642 D8 -1.46404 -0.00001 -0.00290 -0.00257 -0.00547 -1.46951 D9 2.80623 -0.00001 -0.00261 -0.00247 -0.00509 2.80115 D10 -1.43802 -0.00001 -0.00288 -0.00282 -0.00570 -1.44372 D11 2.71949 -0.00001 -0.00279 -0.00316 -0.00595 2.71354 D12 0.70657 -0.00001 -0.00250 -0.00306 -0.00556 0.70101 D13 2.80593 -0.00002 -0.00256 -0.00276 -0.00532 2.80061 D14 0.68025 -0.00001 -0.00248 -0.00309 -0.00557 0.67468 D15 -1.33266 -0.00002 -0.00219 -0.00300 -0.00519 -1.33785 D16 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 D17 -3.12846 0.00001 -0.00094 0.00156 0.00063 -3.12783 D18 3.12841 -0.00001 0.00093 -0.00157 -0.00063 3.12778 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.69511 -0.00001 -0.00313 -0.00232 -0.00545 0.68966 D21 2.82652 -0.00001 -0.00267 -0.00272 -0.00539 2.82113 D22 -1.41371 -0.00001 -0.00299 -0.00299 -0.00598 -1.41970 D23 -2.45896 -0.00002 -0.00224 -0.00380 -0.00605 -2.46501 D24 -0.32754 -0.00002 -0.00179 -0.00421 -0.00599 -0.33354 D25 1.71540 -0.00002 -0.00211 -0.00447 -0.00658 1.70882 D26 -0.66117 0.00002 0.00300 0.00225 0.00526 -0.65591 D27 -2.80576 0.00001 0.00262 0.00249 0.00512 -2.80064 D28 1.46452 0.00001 0.00291 0.00259 0.00550 1.47003 D29 -2.80548 0.00002 0.00258 0.00278 0.00535 -2.80013 D30 1.33311 0.00002 0.00220 0.00302 0.00522 1.33833 D31 -0.67979 0.00001 0.00249 0.00311 0.00560 -0.67419 D32 1.43849 0.00001 0.00289 0.00284 0.00573 1.44422 D33 -0.70610 0.00001 0.00251 0.00308 0.00560 -0.70051 D34 -2.71900 0.00001 0.00280 0.00318 0.00598 -2.71302 D35 -0.00033 0.00000 -0.00001 -0.00001 -0.00002 -0.00035 D36 2.13536 0.00000 0.00028 -0.00019 0.00009 2.13545 D37 -2.12401 0.00000 -0.00005 -0.00041 -0.00046 -2.12447 D38 2.12333 0.00000 0.00003 0.00038 0.00041 2.12374 D39 -2.02416 0.00000 0.00032 0.00020 0.00052 -2.02364 D40 -0.00035 0.00000 -0.00001 -0.00002 -0.00002 -0.00037 D41 -2.13602 0.00000 -0.00030 0.00016 -0.00013 -2.13616 D42 -0.00033 0.00000 -0.00001 -0.00002 -0.00002 -0.00035 D43 2.02348 0.00000 -0.00034 -0.00023 -0.00057 2.02291 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014601 0.001800 NO RMS Displacement 0.003876 0.001200 NO Predicted change in Energy=-1.294491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557614 0.346492 -0.003195 2 6 0 0.609108 -0.393500 -0.542831 3 1 0 1.452640 0.200707 -0.919120 4 6 0 0.609680 -1.731318 -0.542920 5 6 0 -0.556367 -2.472405 -0.003331 6 1 0 1.453724 -2.324747 -0.919293 7 6 0 -1.877837 -0.304297 -0.377082 8 6 0 -1.877228 -1.822722 -0.376901 9 1 0 -2.169553 0.052138 -1.401407 10 1 0 -2.667308 0.066737 0.328987 11 1 0 -2.666152 -2.194221 0.329537 12 1 0 -2.169042 -2.179618 -1.401038 13 1 0 -0.550897 -3.532277 -0.370545 14 1 0 -0.464707 -2.510186 1.117436 15 1 0 -0.466125 0.384124 1.117589 16 1 0 -0.553028 1.406438 -0.370203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483252 0.000000 3 H 2.213887 1.098281 0.000000 4 C 2.443599 1.337818 2.141221 0.000000 5 C 2.818897 2.443612 3.467031 1.483250 0.000000 6 H 3.467021 2.141218 2.525454 1.098282 2.213878 7 C 1.518653 2.494058 3.411878 2.872566 2.566450 8 C 2.566423 2.872643 3.933991 2.494119 1.518656 9 H 2.154064 2.942228 3.657179 3.412016 3.306101 10 H 2.153930 3.421518 4.306936 3.838213 3.318697 11 H 3.318413 3.838092 4.925370 3.421482 2.153922 12 H 3.306342 3.412455 4.360592 2.942556 2.154073 13 H 3.896132 3.350704 4.272033 2.149443 1.121697 14 H 3.070025 2.896536 3.895217 2.125494 1.125144 15 H 1.125141 2.125516 2.804191 2.896506 3.069913 16 H 1.121696 2.149451 2.403706 3.350707 3.896156 6 7 8 9 10 6 H 0.000000 7 C 3.933892 0.000000 8 C 3.411958 1.518426 0.000000 9 H 4.360063 1.123114 2.156424 0.000000 10 H 4.925475 1.122259 2.166232 1.800622 0.000000 11 H 4.306970 2.166233 1.122260 2.879046 2.260958 12 H 3.657536 2.156413 1.123114 2.231755 2.878779 13 H 2.403696 3.490082 2.163740 4.065803 4.233373 14 H 2.804110 3.016035 2.168148 3.977006 3.480465 15 H 3.895214 2.168155 3.015773 3.058958 2.359626 16 H 4.272037 2.163742 3.490133 2.347481 2.598817 11 12 13 14 15 11 H 0.000000 12 H 1.800617 0.000000 13 H 2.599002 2.347338 0.000000 14 H 2.359445 3.058880 1.807260 0.000000 15 H 3.479800 3.976956 4.190457 2.894310 0.000000 16 H 4.233164 4.066192 4.938716 4.190563 1.807264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409460 0.089185 0.298757 2 6 0 -0.669278 1.290969 -0.157183 3 1 0 -1.263347 2.159058 -0.472978 4 6 0 0.668541 1.291327 -0.157253 5 6 0 1.409437 0.089977 0.298665 6 1 0 1.262107 2.159737 -0.473113 7 6 0 -0.758890 -1.201457 -0.167406 8 6 0 0.759536 -1.201111 -0.167206 9 1 0 -1.115376 -1.420078 -1.209763 10 1 0 -1.130051 -2.038741 0.481178 11 1 0 1.130907 -2.037997 0.481772 12 1 0 1.116379 -1.419959 -1.209393 13 1 0 2.469309 0.121182 -0.067263 14 1 0 1.447238 0.102284 1.423106 15 1 0 -1.447073 0.101334 1.423203 16 1 0 -2.469407 0.119842 -0.066996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779940 4.6611188 2.6086584 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1947553806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=883444. SCF Done: E(RAM1) = -0.109960149124E-01 A.U. after 9 cycles Convg = 0.5040D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017450 -0.000060770 0.000074558 2 6 -0.000017630 -0.000003909 -0.000047723 3 1 0.000038060 0.000021857 0.000010967 4 6 -0.000017687 0.000003866 -0.000047311 5 6 -0.000017500 0.000060942 0.000074252 6 1 0.000038100 -0.000021863 0.000010992 7 6 0.000017044 0.000003494 -0.000028788 8 6 0.000017232 -0.000003527 -0.000028857 9 1 -0.000004512 0.000019805 -0.000006658 10 1 -0.000027291 -0.000001288 0.000013248 11 1 -0.000027149 0.000001293 0.000013480 12 1 -0.000004779 -0.000019832 -0.000006557 13 1 -0.000005865 -0.000030879 -0.000022674 14 1 0.000017683 -0.000030102 0.000006857 15 1 0.000017691 0.000030003 0.000006768 16 1 -0.000005947 0.000030909 -0.000022553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074558 RMS 0.000028473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037326 RMS 0.000014141 Search for a local minimum. Step number 3 out of a maximum of 99 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 1 2 3 DE= -1.47D-06 DEPred=-1.29D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3667D-02 Trust test= 1.14D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00205 0.00563 0.01487 0.01691 0.01978 Eigenvalues --- 0.02980 0.03199 0.03803 0.04942 0.05165 Eigenvalues --- 0.05465 0.05966 0.06138 0.08112 0.08843 Eigenvalues --- 0.08845 0.09462 0.09500 0.10168 0.11918 Eigenvalues --- 0.12984 0.15998 0.16002 0.19828 0.20812 Eigenvalues --- 0.21945 0.28809 0.29369 0.30565 0.31051 Eigenvalues --- 0.31117 0.31254 0.31312 0.31337 0.31365 Eigenvalues --- 0.31394 0.31540 0.32265 0.33878 0.34040 Eigenvalues --- 0.38013 0.58560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.77056564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19600 -0.28621 0.09021 Iteration 1 RMS(Cart)= 0.00093563 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80294 0.00003 -0.00009 0.00018 0.00009 2.80303 R2 2.86984 0.00002 -0.00006 0.00011 0.00005 2.86989 R3 2.12621 0.00001 0.00002 0.00002 0.00004 2.12624 R4 2.11970 0.00004 0.00000 0.00014 0.00015 2.11984 R5 2.07545 0.00004 0.00002 0.00012 0.00014 2.07559 R6 2.52811 0.00002 -0.00006 0.00011 0.00005 2.52816 R7 2.80294 0.00003 -0.00009 0.00018 0.00009 2.80302 R8 2.07545 0.00004 0.00002 0.00012 0.00014 2.07559 R9 2.86984 0.00002 -0.00006 0.00011 0.00005 2.86990 R10 2.11970 0.00004 0.00000 0.00014 0.00015 2.11985 R11 2.12621 0.00001 0.00002 0.00002 0.00004 2.12625 R12 2.86941 0.00002 -0.00006 0.00013 0.00007 2.86948 R13 2.12238 0.00001 0.00002 0.00004 0.00005 2.12243 R14 2.12076 0.00003 0.00000 0.00010 0.00011 2.12087 R15 2.12076 0.00003 0.00000 0.00010 0.00011 2.12087 R16 2.12238 0.00001 0.00002 0.00004 0.00005 2.12243 A1 1.96108 0.00000 0.00018 0.00004 0.00022 1.96130 A2 1.89140 0.00000 -0.00002 0.00008 0.00006 1.89146 A3 1.92749 0.00000 -0.00010 -0.00011 -0.00021 1.92728 A4 1.90738 0.00002 0.00001 0.00030 0.00031 1.90769 A5 1.90492 -0.00001 -0.00006 -0.00019 -0.00025 1.90467 A6 1.86919 -0.00001 -0.00002 -0.00012 -0.00014 1.86905 A7 2.04752 0.00000 -0.00010 -0.00003 -0.00013 2.04739 A8 2.09354 -0.00001 0.00021 0.00002 0.00023 2.09377 A9 2.14204 0.00000 -0.00011 0.00000 -0.00011 2.14194 A10 2.09356 -0.00001 0.00021 0.00002 0.00023 2.09379 A11 2.14204 0.00000 -0.00011 0.00000 -0.00011 2.14193 A12 2.04751 0.00000 -0.00010 -0.00003 -0.00013 2.04738 A13 1.96116 0.00000 0.00018 0.00005 0.00022 1.96138 A14 1.92748 0.00000 -0.00010 -0.00011 -0.00021 1.92727 A15 1.89137 0.00000 -0.00002 0.00008 0.00006 1.89143 A16 1.90491 -0.00001 -0.00006 -0.00019 -0.00025 1.90466 A17 1.90737 0.00002 0.00001 0.00030 0.00031 1.90768 A18 1.86918 -0.00001 -0.00002 -0.00012 -0.00014 1.86904 A19 2.01324 0.00000 0.00019 0.00003 0.00022 2.01346 A20 1.89056 -0.00001 0.00000 -0.00008 -0.00008 1.89048 A21 1.89123 0.00001 -0.00006 0.00009 0.00003 1.89126 A22 1.89397 0.00002 -0.00005 0.00011 0.00006 1.89403 A23 1.90797 -0.00001 -0.00006 -0.00009 -0.00015 1.90782 A24 1.86102 0.00000 -0.00002 -0.00009 -0.00011 1.86092 A25 2.01327 0.00000 0.00019 0.00004 0.00022 2.01349 A26 1.89121 0.00001 -0.00006 0.00009 0.00003 1.89124 A27 1.89057 -0.00001 0.00000 -0.00008 -0.00008 1.89049 A28 1.90797 -0.00001 -0.00006 -0.00009 -0.00015 1.90782 A29 1.89395 0.00002 -0.00005 0.00011 0.00006 1.89401 A30 1.86101 0.00000 -0.00002 -0.00009 -0.00011 1.86091 D1 2.46487 0.00000 0.00104 0.00064 0.00168 2.46655 D2 -0.68975 -0.00002 0.00086 0.00015 0.00101 -0.68874 D3 -1.70896 0.00002 0.00115 0.00111 0.00225 -1.70671 D4 1.41960 0.00001 0.00097 0.00061 0.00159 1.42119 D5 0.33344 0.00001 0.00106 0.00094 0.00200 0.33543 D6 -2.82119 0.00000 0.00088 0.00045 0.00133 -2.81986 D7 0.65642 0.00002 -0.00082 -0.00013 -0.00096 0.65546 D8 -1.46951 0.00000 -0.00088 -0.00025 -0.00113 -1.47064 D9 2.80115 0.00001 -0.00082 -0.00015 -0.00097 2.80017 D10 -1.44372 0.00000 -0.00093 -0.00047 -0.00139 -1.44511 D11 2.71354 -0.00001 -0.00098 -0.00058 -0.00156 2.71198 D12 0.70101 -0.00001 -0.00092 -0.00049 -0.00141 0.69960 D13 2.80061 0.00000 -0.00087 -0.00039 -0.00126 2.79935 D14 0.67468 -0.00001 -0.00093 -0.00050 -0.00143 0.67325 D15 -1.33785 -0.00001 -0.00087 -0.00040 -0.00127 -1.33912 D16 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D17 -3.12783 0.00001 0.00019 0.00052 0.00071 -3.12713 D18 3.12778 -0.00001 -0.00019 -0.00052 -0.00071 3.12707 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.68966 0.00002 -0.00086 -0.00016 -0.00102 0.68865 D21 2.82113 0.00000 -0.00088 -0.00045 -0.00133 2.81980 D22 -1.41970 -0.00001 -0.00097 -0.00062 -0.00159 -1.42129 D23 -2.46501 0.00000 -0.00104 -0.00065 -0.00168 -2.46669 D24 -0.33354 -0.00001 -0.00106 -0.00095 -0.00200 -0.33554 D25 1.70882 -0.00002 -0.00115 -0.00111 -0.00226 1.70656 D26 -0.65591 -0.00002 0.00083 0.00015 0.00098 -0.65493 D27 -2.80064 -0.00001 0.00083 0.00016 0.00099 -2.79965 D28 1.47003 0.00000 0.00089 0.00026 0.00115 1.47117 D29 -2.80013 0.00000 0.00088 0.00040 0.00128 -2.79885 D30 1.33833 0.00001 0.00088 0.00042 0.00129 1.33962 D31 -0.67419 0.00001 0.00093 0.00051 0.00145 -0.67275 D32 1.44422 0.00000 0.00093 0.00048 0.00141 1.44564 D33 -0.70051 0.00001 0.00093 0.00050 0.00143 -0.69908 D34 -2.71302 0.00001 0.00099 0.00060 0.00158 -2.71144 D35 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D36 2.13545 0.00000 0.00000 0.00007 0.00007 2.13552 D37 -2.12447 0.00000 -0.00009 -0.00002 -0.00011 -2.12458 D38 2.12374 0.00000 0.00008 0.00000 0.00008 2.12382 D39 -2.02364 0.00000 0.00008 0.00008 0.00016 -2.02348 D40 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D41 -2.13616 0.00000 -0.00001 -0.00009 -0.00009 -2.13625 D42 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D43 2.02291 0.00000 -0.00009 -0.00010 -0.00019 2.02272 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-1.285901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557668 0.346825 -0.003642 2 6 0 0.609236 -0.393487 -0.542574 3 1 0 1.453357 0.200661 -0.917847 4 6 0 0.609808 -1.731329 -0.542665 5 6 0 -0.556419 -2.472738 -0.003782 6 1 0 1.454441 -2.324697 -0.918024 7 6 0 -1.877957 -0.304278 -0.376860 8 6 0 -1.877350 -1.822741 -0.376673 9 1 0 -2.170261 0.052224 -1.401026 10 1 0 -2.667226 0.066623 0.329594 11 1 0 -2.666063 -2.194098 0.330165 12 1 0 -2.169767 -2.179713 -1.400642 13 1 0 -0.551077 -3.532219 -0.372360 14 1 0 -0.464564 -2.512103 1.116934 15 1 0 -0.465990 0.386033 1.117091 16 1 0 -0.553208 1.406383 -0.372007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483298 0.000000 3 H 2.213901 1.098354 0.000000 4 C 2.443823 1.337843 2.141243 0.000000 5 C 2.819564 2.443836 3.467244 1.483297 0.000000 6 H 3.467233 2.141240 2.525359 1.098355 2.213891 7 C 1.518681 2.494303 3.412518 2.872794 2.566685 8 C 2.566657 2.872873 3.934543 2.494366 1.518684 9 H 2.154050 2.942992 3.658703 3.412716 3.306390 10 H 2.154019 3.421634 4.307352 3.838284 3.318886 11 H 3.318591 3.838158 4.925650 3.421596 2.154009 12 H 3.306640 3.413172 4.361915 2.943333 2.154060 13 H 3.896534 3.350663 4.271967 2.149387 1.121774 14 H 3.072104 2.897507 3.895875 2.125595 1.125162 15 H 1.125160 2.125618 2.803432 2.897474 3.071988 16 H 1.121773 2.149395 2.403749 3.350667 3.896560 6 7 8 9 10 6 H 0.000000 7 C 3.934441 0.000000 8 C 3.412601 1.518463 0.000000 9 H 4.361366 1.123143 2.156523 0.000000 10 H 4.925759 1.122315 2.166198 1.800619 0.000000 11 H 4.307387 2.166199 1.122316 2.879028 2.260722 12 H 3.659074 2.156511 1.123143 2.231937 2.878751 13 H 2.403739 3.490019 2.163639 4.065482 4.233496 14 H 2.803347 3.017216 2.168420 3.978102 3.481588 15 H 3.895870 2.168426 3.016944 3.058903 2.359580 16 H 4.271972 2.163641 3.490073 2.346804 2.599283 11 12 13 14 15 11 H 0.000000 12 H 1.800614 0.000000 13 H 2.599475 2.346656 0.000000 14 H 2.359391 3.058822 1.807240 0.000000 15 H 3.480898 3.978051 4.192660 2.898136 0.000000 16 H 4.233280 4.065887 4.938602 4.192771 1.807245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409793 0.089186 0.298294 2 6 0 -0.669301 1.291072 -0.157026 3 1 0 -1.263318 2.159646 -0.471833 4 6 0 0.668541 1.291440 -0.157097 5 6 0 1.409770 0.090002 0.298198 6 1 0 1.262040 2.160346 -0.471973 7 6 0 -0.758899 -1.201601 -0.167105 8 6 0 0.759564 -1.201246 -0.166898 9 1 0 -1.115451 -1.420905 -1.209327 10 1 0 -1.129921 -2.038663 0.481942 11 1 0 1.130801 -2.037895 0.482559 12 1 0 1.116486 -1.420787 -1.208944 13 1 0 2.469250 0.121155 -0.069102 14 1 0 1.449154 0.102596 1.422601 15 1 0 -1.448982 0.101615 1.422702 16 1 0 -2.469352 0.119774 -0.068824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6776224 4.6603293 2.6078791 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1877723069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=883444. SCF Done: E(RAM1) = -0.109961421065E-01 A.U. after 8 cycles Convg = 0.7330D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007517 -0.000052881 0.000012119 2 6 -0.000028023 -0.000032699 0.000004077 3 1 -0.000007590 -0.000001697 0.000005452 4 6 -0.000028169 0.000032663 0.000004291 5 6 -0.000007502 0.000053034 0.000011861 6 1 -0.000007550 0.000001660 0.000005512 7 6 0.000032575 -0.000012971 -0.000001274 8 6 0.000032669 0.000012986 -0.000001164 9 1 0.000003621 0.000000426 0.000005671 10 1 0.000002476 -0.000005731 -0.000003046 11 1 0.000002559 0.000005753 -0.000002838 12 1 0.000003395 -0.000000445 0.000005781 13 1 -0.000001191 -0.000003523 -0.000004221 14 1 0.000005735 -0.000004755 -0.000019041 15 1 0.000005752 0.000004651 -0.000019080 16 1 -0.000001240 0.000003529 -0.000004100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053034 RMS 0.000016767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055783 RMS 0.000012575 Search for a local minimum. Step number 4 out of a maximum of 99 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 1 2 3 4 DE= -1.27D-07 DEPred=-1.29D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 8.16D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00193 0.00563 0.01486 0.01685 0.01978 Eigenvalues --- 0.02980 0.03198 0.03802 0.04942 0.05101 Eigenvalues --- 0.05362 0.05950 0.05965 0.08115 0.08845 Eigenvalues --- 0.08847 0.09401 0.09464 0.10154 0.11920 Eigenvalues --- 0.12534 0.15998 0.15999 0.19833 0.20815 Eigenvalues --- 0.21940 0.28811 0.29517 0.30561 0.31018 Eigenvalues --- 0.31051 0.31254 0.31262 0.31337 0.31338 Eigenvalues --- 0.31394 0.31984 0.32268 0.33878 0.34418 Eigenvalues --- 0.41915 0.62845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.06431804D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89497 0.21847 -0.34648 0.23303 Iteration 1 RMS(Cart)= 0.00006328 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80303 -0.00004 -0.00007 0.00000 -0.00007 2.80295 R2 2.86989 -0.00004 -0.00005 -0.00005 -0.00010 2.86979 R3 2.12624 -0.00002 0.00001 -0.00007 -0.00005 2.12619 R4 2.11984 0.00000 -0.00002 0.00005 0.00003 2.11988 R5 2.07559 -0.00001 0.00000 -0.00001 -0.00001 2.07558 R6 2.52816 -0.00006 -0.00005 -0.00001 -0.00006 2.52810 R7 2.80302 -0.00004 -0.00007 0.00000 -0.00007 2.80295 R8 2.07559 -0.00001 0.00000 -0.00001 -0.00001 2.07558 R9 2.86990 -0.00004 -0.00005 -0.00005 -0.00010 2.86980 R10 2.11985 0.00000 -0.00002 0.00005 0.00003 2.11988 R11 2.12625 -0.00002 0.00001 -0.00007 -0.00005 2.12619 R12 2.86948 -0.00004 -0.00006 -0.00003 -0.00008 2.86939 R13 2.12243 -0.00001 0.00000 -0.00002 -0.00002 2.12242 R14 2.12087 -0.00001 -0.00001 0.00001 0.00000 2.12087 R15 2.12087 -0.00001 -0.00001 0.00001 0.00000 2.12087 R16 2.12243 -0.00001 0.00000 -0.00002 -0.00002 2.12242 A1 1.96130 0.00000 -0.00001 0.00000 -0.00001 1.96129 A2 1.89146 0.00000 0.00002 -0.00001 0.00001 1.89147 A3 1.92728 0.00000 -0.00003 0.00000 -0.00003 1.92724 A4 1.90769 0.00001 0.00001 0.00011 0.00012 1.90781 A5 1.90467 0.00000 -0.00001 -0.00005 -0.00006 1.90461 A6 1.86905 0.00000 0.00002 -0.00004 -0.00002 1.86902 A7 2.04739 0.00000 0.00000 -0.00002 -0.00002 2.04737 A8 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A9 2.14194 0.00000 0.00000 0.00002 0.00002 2.14196 A10 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A11 2.14193 0.00000 0.00000 0.00002 0.00002 2.14195 A12 2.04738 0.00000 0.00000 -0.00002 -0.00002 2.04736 A13 1.96138 0.00000 -0.00001 0.00000 -0.00001 1.96137 A14 1.92727 0.00000 -0.00003 0.00000 -0.00003 1.92723 A15 1.89143 0.00000 0.00002 -0.00001 0.00001 1.89144 A16 1.90466 0.00000 -0.00001 -0.00005 -0.00006 1.90461 A17 1.90768 0.00001 0.00001 0.00011 0.00012 1.90780 A18 1.86904 0.00000 0.00002 -0.00004 -0.00003 1.86901 A19 2.01346 0.00000 -0.00001 0.00001 0.00001 2.01347 A20 1.89048 0.00000 0.00002 -0.00005 -0.00003 1.89045 A21 1.89126 0.00000 -0.00002 0.00005 0.00003 1.89129 A22 1.89403 0.00000 0.00001 0.00002 0.00003 1.89406 A23 1.90782 0.00000 -0.00002 -0.00001 -0.00003 1.90779 A24 1.86092 0.00000 0.00002 -0.00002 0.00000 1.86091 A25 2.01349 0.00000 -0.00001 0.00001 0.00001 2.01350 A26 1.89124 0.00000 -0.00002 0.00005 0.00003 1.89127 A27 1.89049 0.00000 0.00002 -0.00005 -0.00003 1.89046 A28 1.90782 0.00000 -0.00002 -0.00001 -0.00003 1.90779 A29 1.89401 0.00000 0.00001 0.00002 0.00003 1.89404 A30 1.86091 0.00000 0.00002 -0.00002 0.00000 1.86090 D1 2.46655 -0.00001 0.00012 -0.00009 0.00004 2.46659 D2 -0.68874 -0.00001 -0.00003 0.00002 -0.00001 -0.68875 D3 -1.70671 0.00000 0.00015 0.00004 0.00019 -1.70652 D4 1.42119 0.00000 0.00000 0.00015 0.00014 1.42133 D5 0.33543 0.00000 0.00016 -0.00002 0.00014 0.33558 D6 -2.81986 0.00000 0.00001 0.00009 0.00010 -2.81976 D7 0.65546 0.00000 0.00002 -0.00001 0.00001 0.65548 D8 -1.47064 0.00000 0.00000 0.00000 -0.00001 -1.47064 D9 2.80017 0.00000 -0.00003 0.00002 0.00000 2.80017 D10 -1.44511 0.00000 -0.00001 -0.00007 -0.00007 -1.44518 D11 2.71198 0.00000 -0.00003 -0.00006 -0.00009 2.71188 D12 0.69960 0.00000 -0.00005 -0.00004 -0.00009 0.69951 D13 2.79935 0.00000 -0.00003 -0.00005 -0.00008 2.79927 D14 0.67325 0.00000 -0.00006 -0.00004 -0.00010 0.67316 D15 -1.33912 0.00000 -0.00008 -0.00002 -0.00009 -1.33922 D16 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D17 -3.12713 0.00000 0.00016 -0.00011 0.00005 -3.12708 D18 3.12707 0.00000 -0.00016 0.00011 -0.00005 3.12703 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.68865 0.00001 0.00003 -0.00002 0.00000 0.68865 D21 2.81980 0.00000 -0.00001 -0.00009 -0.00010 2.81969 D22 -1.42129 0.00000 0.00000 -0.00015 -0.00015 -1.42143 D23 -2.46669 0.00001 -0.00012 0.00008 -0.00004 -2.46673 D24 -0.33554 0.00000 -0.00016 0.00002 -0.00015 -0.33569 D25 1.70656 0.00000 -0.00015 -0.00004 -0.00019 1.70637 D26 -0.65493 0.00000 -0.00002 0.00002 0.00000 -0.65493 D27 -2.79965 0.00000 0.00003 -0.00001 0.00002 -2.79963 D28 1.47117 0.00000 0.00000 0.00002 0.00002 1.47119 D29 -2.79885 0.00000 0.00003 0.00006 0.00009 -2.79876 D30 1.33962 0.00000 0.00008 0.00003 0.00011 1.33973 D31 -0.67275 0.00000 0.00006 0.00005 0.00011 -0.67263 D32 1.44564 0.00000 0.00001 0.00008 0.00009 1.44572 D33 -0.69908 0.00000 0.00005 0.00005 0.00010 -0.69898 D34 -2.71144 0.00000 0.00003 0.00008 0.00011 -2.71133 D35 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D36 2.13552 0.00000 -0.00005 0.00005 0.00001 2.13552 D37 -2.12458 0.00000 -0.00003 0.00003 0.00000 -2.12458 D38 2.12382 0.00000 0.00003 -0.00005 -0.00002 2.12381 D39 -2.02348 0.00000 -0.00001 0.00001 0.00000 -2.02348 D40 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D41 -2.13625 0.00000 0.00005 -0.00007 -0.00003 -2.13628 D42 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D43 2.02272 0.00000 0.00001 -0.00003 -0.00002 2.02271 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.715849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5187 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1252 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1218 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0984 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3378 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0984 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5187 -DE/DX = 0.0 ! ! R10 R(5,13) 1.1218 -DE/DX = 0.0 ! ! R11 R(5,14) 1.1252 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5185 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1231 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1223 -DE/DX = 0.0 ! ! R15 R(8,11) 1.1223 -DE/DX = 0.0 ! ! R16 R(8,12) 1.1231 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.3744 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.3727 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.4249 -DE/DX = 0.0 ! ! A4 A(7,1,15) 109.3028 -DE/DX = 0.0 ! ! A5 A(7,1,16) 109.1297 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.0885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3069 -DE/DX = 0.0 ! ! A8 A(1,2,4) 119.9643 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.7239 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.9654 -DE/DX = 0.0 ! ! A11 A(2,4,6) 122.7235 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.3061 -DE/DX = 0.0 ! ! A13 A(4,5,8) 112.3787 -DE/DX = 0.0 ! ! A14 A(4,5,13) 110.4243 -DE/DX = 0.0 ! ! A15 A(4,5,14) 108.3708 -DE/DX = 0.0 ! ! A16 A(8,5,13) 109.1293 -DE/DX = 0.0 ! ! A17 A(8,5,14) 109.3019 -DE/DX = 0.0 ! ! A18 A(13,5,14) 107.0878 -DE/DX = 0.0 ! ! A19 A(1,7,8) 115.363 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.3166 -DE/DX = 0.0 ! ! A21 A(1,7,10) 108.3611 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.5197 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.3102 -DE/DX = 0.0 ! ! A24 A(9,7,10) 106.6226 -DE/DX = 0.0 ! ! A25 A(5,8,7) 115.3647 -DE/DX = 0.0 ! ! A26 A(5,8,11) 108.3601 -DE/DX = 0.0 ! ! A27 A(5,8,12) 108.3171 -DE/DX = 0.0 ! ! A28 A(7,8,11) 109.3102 -DE/DX = 0.0 ! ! A29 A(7,8,12) 108.5188 -DE/DX = 0.0 ! ! A30 A(11,8,12) 106.6221 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 141.3229 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -39.4621 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -97.7871 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) 81.4279 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 19.219 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) -161.5661 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 37.5552 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -84.2612 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 160.438 -DE/DX = 0.0 ! ! D10 D(15,1,7,8) -82.7987 -DE/DX = 0.0 ! ! D11 D(15,1,7,9) 155.3849 -DE/DX = 0.0 ! ! D12 D(15,1,7,10) 40.0841 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 160.3911 -DE/DX = 0.0 ! ! D14 D(16,1,7,9) 38.5746 -DE/DX = 0.0 ! ! D15 D(16,1,7,10) -76.7262 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0029 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) -179.1711 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) 179.168 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,4,5,8) 39.4566 -DE/DX = 0.0 ! ! D21 D(2,4,5,13) 161.5625 -DE/DX = 0.0 ! ! D22 D(2,4,5,14) -81.4337 -DE/DX = 0.0 ! ! D23 D(6,4,5,8) -141.3309 -DE/DX = 0.0 ! ! D24 D(6,4,5,13) -19.2251 -DE/DX = 0.0 ! ! D25 D(6,4,5,14) 97.7787 -DE/DX = 0.0 ! ! D26 D(4,5,8,7) -37.5248 -DE/DX = 0.0 ! ! D27 D(4,5,8,11) -160.408 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) 84.2921 -DE/DX = 0.0 ! ! D29 D(13,5,8,7) -160.3624 -DE/DX = 0.0 ! ! D30 D(13,5,8,11) 76.7545 -DE/DX = 0.0 ! ! D31 D(13,5,8,12) -38.5455 -DE/DX = 0.0 ! ! D32 D(14,5,8,7) 82.829 -DE/DX = 0.0 ! ! D33 D(14,5,8,11) -40.0542 -DE/DX = 0.0 ! ! D34 D(14,5,8,12) -155.3542 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -0.021 -DE/DX = 0.0 ! ! D36 D(1,7,8,11) 122.356 -DE/DX = 0.0 ! ! D37 D(1,7,8,12) -121.7294 -DE/DX = 0.0 ! ! D38 D(9,7,8,5) 121.6862 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) -115.9368 -DE/DX = 0.0 ! ! D40 D(9,7,8,12) -0.0222 -DE/DX = 0.0 ! ! D41 D(10,7,8,5) -122.3981 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -0.0211 -DE/DX = 0.0 ! ! D43 D(10,7,8,12) 115.8935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557668 0.346825 -0.003642 2 6 0 0.609236 -0.393487 -0.542574 3 1 0 1.453357 0.200661 -0.917847 4 6 0 0.609808 -1.731329 -0.542665 5 6 0 -0.556419 -2.472738 -0.003782 6 1 0 1.454441 -2.324697 -0.918024 7 6 0 -1.877957 -0.304278 -0.376860 8 6 0 -1.877350 -1.822741 -0.376673 9 1 0 -2.170261 0.052224 -1.401026 10 1 0 -2.667226 0.066623 0.329594 11 1 0 -2.666063 -2.194098 0.330165 12 1 0 -2.169767 -2.179713 -1.400642 13 1 0 -0.551077 -3.532219 -0.372360 14 1 0 -0.464564 -2.512103 1.116934 15 1 0 -0.465990 0.386033 1.117091 16 1 0 -0.553208 1.406383 -0.372007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483298 0.000000 3 H 2.213901 1.098354 0.000000 4 C 2.443823 1.337843 2.141243 0.000000 5 C 2.819564 2.443836 3.467244 1.483297 0.000000 6 H 3.467233 2.141240 2.525359 1.098355 2.213891 7 C 1.518681 2.494303 3.412518 2.872794 2.566685 8 C 2.566657 2.872873 3.934543 2.494366 1.518684 9 H 2.154050 2.942992 3.658703 3.412716 3.306390 10 H 2.154019 3.421634 4.307352 3.838284 3.318886 11 H 3.318591 3.838158 4.925650 3.421596 2.154009 12 H 3.306640 3.413172 4.361915 2.943333 2.154060 13 H 3.896534 3.350663 4.271967 2.149387 1.121774 14 H 3.072104 2.897507 3.895875 2.125595 1.125162 15 H 1.125160 2.125618 2.803432 2.897474 3.071988 16 H 1.121773 2.149395 2.403749 3.350667 3.896560 6 7 8 9 10 6 H 0.000000 7 C 3.934441 0.000000 8 C 3.412601 1.518463 0.000000 9 H 4.361366 1.123143 2.156523 0.000000 10 H 4.925759 1.122315 2.166198 1.800619 0.000000 11 H 4.307387 2.166199 1.122316 2.879028 2.260722 12 H 3.659074 2.156511 1.123143 2.231937 2.878751 13 H 2.403739 3.490019 2.163639 4.065482 4.233496 14 H 2.803347 3.017216 2.168420 3.978102 3.481588 15 H 3.895870 2.168426 3.016944 3.058903 2.359580 16 H 4.271972 2.163641 3.490073 2.346804 2.599283 11 12 13 14 15 11 H 0.000000 12 H 1.800614 0.000000 13 H 2.599475 2.346656 0.000000 14 H 2.359391 3.058822 1.807240 0.000000 15 H 3.480898 3.978051 4.192660 2.898136 0.000000 16 H 4.233280 4.065887 4.938602 4.192771 1.807245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409793 0.089186 0.298294 2 6 0 -0.669301 1.291072 -0.157026 3 1 0 -1.263318 2.159646 -0.471833 4 6 0 0.668541 1.291440 -0.157097 5 6 0 1.409770 0.090002 0.298198 6 1 0 1.262040 2.160346 -0.471973 7 6 0 -0.758899 -1.201601 -0.167105 8 6 0 0.759564 -1.201246 -0.166898 9 1 0 -1.115451 -1.420905 -1.209327 10 1 0 -1.129921 -2.038663 0.481942 11 1 0 1.130801 -2.037895 0.482559 12 1 0 1.116486 -1.420787 -1.208944 13 1 0 2.469250 0.121155 -0.069102 14 1 0 1.449154 0.102596 1.422601 15 1 0 -1.448982 0.101615 1.422702 16 1 0 -2.469352 0.119774 -0.068824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6776224 4.6603293 2.6078791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42108 -1.15809 -1.15418 -0.88320 -0.83653 Alpha occ. eigenvalues -- -0.64855 -0.62431 -0.60061 -0.53229 -0.50162 Alpha occ. eigenvalues -- -0.50146 -0.47880 -0.47294 -0.42286 -0.42034 Alpha occ. eigenvalues -- -0.39664 -0.35149 Alpha virt. eigenvalues -- 0.04863 0.13673 0.14325 0.14437 0.15820 Alpha virt. eigenvalues -- 0.15986 0.16473 0.16615 0.17325 0.17800 Alpha virt. eigenvalues -- 0.18070 0.18462 0.18971 0.19433 0.19520 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129229 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876126 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149825 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924633 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922329 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917529 0.000000 0.000000 0.000000 14 H 0.000000 0.913185 0.000000 0.000000 15 H 0.000000 0.000000 0.913183 0.000000 16 H 0.000000 0.000000 0.000000 0.917528 Mulliken atomic charges: 1 1 C -0.129230 2 C -0.167150 3 H 0.123875 4 C -0.167147 5 C -0.129229 6 H 0.123874 7 C -0.149825 8 C -0.149824 9 H 0.077673 10 H 0.075370 11 H 0.075367 12 H 0.077671 13 H 0.082471 14 H 0.086815 15 H 0.086817 16 H 0.082472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040059 2 C -0.043275 4 C -0.043273 5 C 0.040057 7 C 0.003218 8 C 0.003214 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2124 Z= 0.1186 Tot= 0.2433 N-N= 1.451877723069D+02 E-N=-2.459465713191D+02 KE=-2.164100848416D+01 1|1|UNPC-CHWS-276|FOpt|RAM1|ZDO|C6H10|LKB110|05-Feb-2013|0||# opt freq am1 geom=connectivity||Diels_alder_IRC_minimise||0,1|C,-0.5576677018, 0.3468251181,-0.0036415871|C,0.6092358775,-0.3934866827,-0.542574|H,1. 4533569184,0.2006610369,-0.9178471261|C,0.6098082191,-1.7313291986,-0. 542665132|C,-0.5564191583,-2.4727383672,-0.0037817035|H,1.4544405433,- 2.3246973299,-0.9180243666|C,-1.877957028,-0.3042778056,-0.376860443|C ,-1.8773496538,-1.8227406896,-0.3766725702|H,-2.170261384,0.0522239514 ,-1.4010262676|H,-2.6672262971,0.0666232917,0.32959389|H,-2.6660626178 ,-2.1940981046,0.3301650594|H,-2.1697670325,-2.1797128591,-1.400642370 1|H,-0.55107709,-3.5322189661,-0.372359621|H,-0.4645642216,-2.51210255 34,1.1169340336|H,-0.4659895219,0.386032868,1.1170914962|H,-0.55320839 16,1.4063825706,-0.3720068018||Version=EM64W-G09RevC.01|State=1-A|HF=- 0.0109961|RMSD=7.330e-009|RMSF=1.677e-005|Dipole=-0.0800743,-0.0000495 ,0.0524564|PG=C01 [X(C6H10)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:08:57 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diels_Alder_IRC_minimise.chk ------------------------ Diels_alder_IRC_minimise ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5576677018,0.3468251181,-0.0036415871 C,0,0.6092358775,-0.3934866827,-0.542574 H,0,1.4533569184,0.2006610369,-0.9178471261 C,0,0.6098082191,-1.7313291986,-0.542665132 C,0,-0.5564191583,-2.4727383672,-0.0037817035 H,0,1.4544405433,-2.3246973299,-0.9180243666 C,0,-1.877957028,-0.3042778056,-0.376860443 C,0,-1.8773496538,-1.8227406896,-0.3766725702 H,0,-2.170261384,0.0522239514,-1.4010262676 H,0,-2.6672262971,0.0666232917,0.32959389 H,0,-2.6660626178,-2.1940981046,0.3301650594 H,0,-2.1697670325,-2.1797128591,-1.4006423701 H,0,-0.55107709,-3.5322189661,-0.372359621 H,0,-0.4645642216,-2.5121025534,1.1169340336 H,0,-0.4659895219,0.386032868,1.1170914962 H,0,-0.5532083916,1.4063825706,-0.3720068018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5187 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1252 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1218 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0984 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3378 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0984 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.5187 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.1218 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.1252 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1231 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.1223 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.1223 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.1231 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.3744 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.3727 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.4249 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 109.3028 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 109.1297 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.0885 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3069 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 119.9643 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.7239 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 119.9654 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 122.7235 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 117.3061 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 112.3787 calculate D2E/DX2 analytically ! ! A14 A(4,5,13) 110.4243 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 108.3708 calculate D2E/DX2 analytically ! ! A16 A(8,5,13) 109.1293 calculate D2E/DX2 analytically ! ! A17 A(8,5,14) 109.3019 calculate D2E/DX2 analytically ! ! A18 A(13,5,14) 107.0878 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 115.363 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 108.3166 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 108.3611 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.5197 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.3102 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 106.6226 calculate D2E/DX2 analytically ! ! A25 A(5,8,7) 115.3647 calculate D2E/DX2 analytically ! ! A26 A(5,8,11) 108.3601 calculate D2E/DX2 analytically ! ! A27 A(5,8,12) 108.3171 calculate D2E/DX2 analytically ! ! A28 A(7,8,11) 109.3102 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 108.5188 calculate D2E/DX2 analytically ! ! A30 A(11,8,12) 106.6221 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 141.3229 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -39.4621 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -97.7871 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,4) 81.4279 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 19.219 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,4) -161.5661 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 37.5552 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -84.2612 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 160.438 calculate D2E/DX2 analytically ! ! D10 D(15,1,7,8) -82.7987 calculate D2E/DX2 analytically ! ! D11 D(15,1,7,9) 155.3849 calculate D2E/DX2 analytically ! ! D12 D(15,1,7,10) 40.0841 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 160.3911 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,9) 38.5746 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,10) -76.7262 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) -0.0029 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,6) -179.1711 calculate D2E/DX2 analytically ! ! D18 D(3,2,4,5) 179.168 calculate D2E/DX2 analytically ! ! D19 D(3,2,4,6) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(2,4,5,8) 39.4566 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,13) 161.5625 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,14) -81.4337 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,8) -141.3309 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,13) -19.2251 calculate D2E/DX2 analytically ! ! D25 D(6,4,5,14) 97.7787 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,7) -37.5248 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,11) -160.408 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) 84.2921 calculate D2E/DX2 analytically ! ! D29 D(13,5,8,7) -160.3624 calculate D2E/DX2 analytically ! ! D30 D(13,5,8,11) 76.7545 calculate D2E/DX2 analytically ! ! D31 D(13,5,8,12) -38.5455 calculate D2E/DX2 analytically ! ! D32 D(14,5,8,7) 82.829 calculate D2E/DX2 analytically ! ! D33 D(14,5,8,11) -40.0542 calculate D2E/DX2 analytically ! ! D34 D(14,5,8,12) -155.3542 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,5) -0.021 calculate D2E/DX2 analytically ! ! D36 D(1,7,8,11) 122.356 calculate D2E/DX2 analytically ! ! D37 D(1,7,8,12) -121.7294 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,5) 121.6862 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,11) -115.9368 calculate D2E/DX2 analytically ! ! D40 D(9,7,8,12) -0.0222 calculate D2E/DX2 analytically ! ! D41 D(10,7,8,5) -122.3981 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,11) -0.0211 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,12) 115.8935 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557668 0.346825 -0.003642 2 6 0 0.609236 -0.393487 -0.542574 3 1 0 1.453357 0.200661 -0.917847 4 6 0 0.609808 -1.731329 -0.542665 5 6 0 -0.556419 -2.472738 -0.003782 6 1 0 1.454441 -2.324697 -0.918024 7 6 0 -1.877957 -0.304278 -0.376860 8 6 0 -1.877350 -1.822741 -0.376673 9 1 0 -2.170261 0.052224 -1.401026 10 1 0 -2.667226 0.066623 0.329594 11 1 0 -2.666063 -2.194098 0.330165 12 1 0 -2.169767 -2.179713 -1.400642 13 1 0 -0.551077 -3.532219 -0.372360 14 1 0 -0.464564 -2.512103 1.116934 15 1 0 -0.465990 0.386033 1.117091 16 1 0 -0.553208 1.406383 -0.372007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483298 0.000000 3 H 2.213901 1.098354 0.000000 4 C 2.443823 1.337843 2.141243 0.000000 5 C 2.819564 2.443836 3.467244 1.483297 0.000000 6 H 3.467233 2.141240 2.525359 1.098355 2.213891 7 C 1.518681 2.494303 3.412518 2.872794 2.566685 8 C 2.566657 2.872873 3.934543 2.494366 1.518684 9 H 2.154050 2.942992 3.658703 3.412716 3.306390 10 H 2.154019 3.421634 4.307352 3.838284 3.318886 11 H 3.318591 3.838158 4.925650 3.421596 2.154009 12 H 3.306640 3.413172 4.361915 2.943333 2.154060 13 H 3.896534 3.350663 4.271967 2.149387 1.121774 14 H 3.072104 2.897507 3.895875 2.125595 1.125162 15 H 1.125160 2.125618 2.803432 2.897474 3.071988 16 H 1.121773 2.149395 2.403749 3.350667 3.896560 6 7 8 9 10 6 H 0.000000 7 C 3.934441 0.000000 8 C 3.412601 1.518463 0.000000 9 H 4.361366 1.123143 2.156523 0.000000 10 H 4.925759 1.122315 2.166198 1.800619 0.000000 11 H 4.307387 2.166199 1.122316 2.879028 2.260722 12 H 3.659074 2.156511 1.123143 2.231937 2.878751 13 H 2.403739 3.490019 2.163639 4.065482 4.233496 14 H 2.803347 3.017216 2.168420 3.978102 3.481588 15 H 3.895870 2.168426 3.016944 3.058903 2.359580 16 H 4.271972 2.163641 3.490073 2.346804 2.599283 11 12 13 14 15 11 H 0.000000 12 H 1.800614 0.000000 13 H 2.599475 2.346656 0.000000 14 H 2.359391 3.058822 1.807240 0.000000 15 H 3.480898 3.978051 4.192660 2.898136 0.000000 16 H 4.233280 4.065887 4.938602 4.192771 1.807245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409793 0.089186 0.298294 2 6 0 -0.669301 1.291072 -0.157026 3 1 0 -1.263318 2.159646 -0.471833 4 6 0 0.668541 1.291440 -0.157097 5 6 0 1.409770 0.090002 0.298198 6 1 0 1.262040 2.160346 -0.471973 7 6 0 -0.758899 -1.201601 -0.167105 8 6 0 0.759564 -1.201246 -0.166898 9 1 0 -1.115451 -1.420905 -1.209327 10 1 0 -1.129921 -2.038663 0.481942 11 1 0 1.130801 -2.037895 0.482559 12 1 0 1.116486 -1.420787 -1.208944 13 1 0 2.469250 0.121155 -0.069102 14 1 0 1.449154 0.102596 1.422601 15 1 0 -1.448982 0.101615 1.422702 16 1 0 -2.469352 0.119774 -0.068824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6776224 4.6603293 2.6078791 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1877723069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diels_Alder_IRC_minimise.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=883444. SCF Done: E(RAM1) = -0.109961421058E-01 A.U. after 2 cycles Convg = 0.6362D-09 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.24D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42108 -1.15809 -1.15418 -0.88320 -0.83653 Alpha occ. eigenvalues -- -0.64855 -0.62431 -0.60061 -0.53229 -0.50162 Alpha occ. eigenvalues -- -0.50146 -0.47880 -0.47294 -0.42286 -0.42034 Alpha occ. eigenvalues -- -0.39664 -0.35149 Alpha virt. eigenvalues -- 0.04863 0.13673 0.14325 0.14437 0.15820 Alpha virt. eigenvalues -- 0.15986 0.16473 0.16615 0.17325 0.17800 Alpha virt. eigenvalues -- 0.18070 0.18462 0.18971 0.19433 0.19520 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129229 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876126 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149825 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924633 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922329 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917529 0.000000 0.000000 0.000000 14 H 0.000000 0.913185 0.000000 0.000000 15 H 0.000000 0.000000 0.913183 0.000000 16 H 0.000000 0.000000 0.000000 0.917528 Mulliken atomic charges: 1 1 C -0.129230 2 C -0.167150 3 H 0.123875 4 C -0.167147 5 C -0.129229 6 H 0.123874 7 C -0.149825 8 C -0.149824 9 H 0.077673 10 H 0.075370 11 H 0.075367 12 H 0.077671 13 H 0.082471 14 H 0.086815 15 H 0.086817 16 H 0.082472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040059 2 C -0.043275 4 C -0.043273 5 C 0.040057 7 C 0.003218 8 C 0.003214 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015312 2 C -0.128736 3 H 0.097044 4 C -0.128724 5 C -0.015316 6 H 0.097041 7 C -0.023142 8 C -0.023139 9 H 0.014294 10 H 0.010952 11 H 0.010946 12 H 0.014293 13 H 0.024724 14 H 0.020173 15 H 0.020176 16 H 0.024725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029590 2 C -0.031692 3 H 0.000000 4 C -0.031682 5 C 0.029582 6 H 0.000000 7 C 0.002104 8 C 0.002100 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2124 Z= 0.1186 Tot= 0.2433 N-N= 1.451877723069D+02 E-N=-2.459465713136D+02 KE=-2.164100848516D+01 Exact polarizability: 63.526 0.005 44.298 0.000 -3.805 36.654 Approx polarizability: 43.803 0.005 27.368 0.000 -2.666 24.157 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -52.1723 -0.0939 -0.0119 -0.0026 5.3720 5.9734 Low frequencies --- 6.1299 152.5614 381.0175 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -52.1723 152.5614 381.0175 Red. masses -- 1.5939 1.7333 1.9379 Frc consts -- 0.0026 0.0238 0.1658 IR Inten -- 0.0565 0.0170 0.3325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.00 -0.03 2 6 0.02 0.00 -0.04 0.00 -0.02 -0.08 0.00 0.06 0.18 3 1 0.04 0.00 -0.08 -0.03 -0.10 -0.22 0.01 0.16 0.45 4 6 0.02 0.00 0.04 0.00 -0.02 -0.08 0.00 -0.06 -0.18 5 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 -0.04 0.00 0.03 6 1 0.04 0.00 0.08 0.03 -0.10 -0.22 0.01 -0.16 -0.45 7 6 0.00 -0.04 0.14 0.00 0.02 -0.06 0.05 0.02 0.00 8 6 0.00 0.04 -0.14 0.00 0.02 -0.06 0.05 -0.02 0.00 9 1 -0.16 -0.33 0.25 -0.02 0.18 -0.08 0.06 -0.01 0.00 10 1 0.17 0.09 0.40 -0.02 -0.05 -0.16 0.05 0.02 0.01 11 1 0.17 -0.09 -0.40 0.02 -0.05 -0.16 0.05 -0.02 -0.01 12 1 -0.16 0.33 -0.25 0.02 0.18 -0.08 0.06 0.01 0.00 13 1 0.02 0.00 0.17 0.01 -0.01 0.41 0.06 -0.02 0.31 14 1 -0.15 -0.11 0.06 -0.39 -0.01 0.14 -0.34 0.09 0.04 15 1 -0.15 0.11 -0.06 0.39 -0.01 0.14 -0.34 -0.09 -0.04 16 1 0.02 0.00 -0.17 -0.01 -0.01 0.41 0.06 0.02 -0.31 4 5 6 A A A Frequencies -- 485.3274 549.6355 727.8028 Red. masses -- 2.6423 4.5174 1.6301 Frc consts -- 0.3667 0.8041 0.5087 IR Inten -- 2.8736 0.0079 0.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.07 0.04 -0.14 -0.03 -0.05 -0.01 0.09 2 6 0.00 0.14 0.01 0.17 -0.14 0.09 0.06 -0.10 -0.01 3 1 -0.09 0.18 0.30 0.05 -0.17 0.20 0.00 -0.21 -0.22 4 6 0.00 0.14 0.01 0.17 0.14 -0.09 0.06 0.10 0.01 5 6 -0.18 -0.01 -0.07 0.04 0.14 0.03 -0.05 0.01 -0.09 6 1 0.09 0.18 0.30 0.05 0.17 -0.20 0.00 0.21 0.22 7 6 0.01 -0.12 0.00 -0.20 -0.20 -0.06 0.02 0.04 0.06 8 6 -0.01 -0.12 0.00 -0.20 0.20 0.06 0.02 -0.04 -0.06 9 1 -0.07 -0.30 0.08 -0.17 -0.29 -0.04 0.02 0.30 -0.01 10 1 -0.01 0.02 0.19 -0.12 -0.22 -0.05 0.00 -0.10 -0.15 11 1 0.01 0.02 0.19 -0.12 0.22 0.05 0.00 0.10 0.15 12 1 0.07 -0.30 0.08 -0.17 0.29 0.04 0.02 -0.30 0.01 13 1 -0.13 -0.02 0.10 0.05 -0.14 0.04 0.06 0.00 0.25 14 1 -0.37 -0.01 -0.05 0.03 0.26 0.03 -0.43 -0.07 -0.05 15 1 0.37 -0.01 -0.05 0.03 -0.26 -0.03 -0.43 0.07 0.05 16 1 0.13 -0.02 0.10 0.05 0.14 -0.04 0.06 0.00 -0.25 7 8 9 A A A Frequencies -- 769.3400 787.1215 957.7096 Red. masses -- 1.3227 1.1954 1.3546 Frc consts -- 0.4613 0.4364 0.7320 IR Inten -- 13.0945 28.0690 0.3318 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.02 -0.02 -0.01 -0.01 -0.02 0.01 0.01 2 6 0.00 0.06 0.01 0.00 -0.03 -0.07 0.01 0.02 0.10 3 1 -0.06 -0.08 -0.24 0.00 0.19 0.52 0.01 -0.21 -0.54 4 6 0.00 0.06 0.01 0.00 -0.03 -0.07 0.01 -0.02 -0.10 5 6 -0.07 -0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 6 1 0.06 -0.08 -0.24 0.00 0.19 0.52 0.01 0.21 0.54 7 6 0.02 -0.05 0.05 0.00 0.00 0.05 0.01 0.03 -0.05 8 6 -0.02 -0.05 0.05 0.00 0.00 0.05 0.01 -0.03 0.05 9 1 0.17 0.28 -0.09 0.15 0.24 -0.07 0.01 -0.20 0.01 10 1 -0.20 -0.18 -0.27 -0.13 -0.11 -0.19 0.03 0.16 0.14 11 1 0.20 -0.18 -0.27 0.13 -0.11 -0.19 0.03 -0.16 -0.14 12 1 -0.17 0.28 -0.09 -0.15 0.24 -0.07 0.01 0.20 -0.01 13 1 -0.16 -0.03 -0.28 0.04 -0.06 0.06 -0.03 -0.10 -0.05 14 1 0.23 0.02 -0.01 -0.07 0.15 -0.01 0.01 0.23 -0.01 15 1 -0.23 0.02 -0.01 0.07 0.15 -0.01 0.01 -0.23 0.01 16 1 0.16 -0.03 -0.28 -0.04 -0.06 0.06 -0.03 0.10 0.05 10 11 12 A A A Frequencies -- 965.7631 983.2014 1048.8028 Red. masses -- 1.7175 2.4236 2.2268 Frc consts -- 0.9438 1.3803 1.4432 IR Inten -- 5.9495 0.2170 2.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.08 0.14 0.00 0.02 0.04 -0.08 -0.09 2 6 0.01 -0.04 -0.06 -0.08 0.15 0.02 -0.01 -0.02 0.05 3 1 -0.10 0.00 0.27 -0.04 0.02 -0.36 -0.07 -0.13 -0.13 4 6 -0.01 -0.04 -0.06 -0.08 -0.15 -0.02 0.01 -0.02 0.05 5 6 -0.10 -0.03 0.08 0.14 0.00 -0.02 -0.04 -0.08 -0.09 6 1 0.10 0.00 0.27 -0.04 -0.02 0.36 0.07 -0.13 -0.13 7 6 0.05 0.07 -0.04 -0.06 -0.11 0.04 0.13 0.13 0.06 8 6 -0.05 0.07 -0.04 -0.06 0.11 -0.04 -0.13 0.13 0.06 9 1 -0.20 -0.02 0.07 -0.08 0.12 -0.01 0.33 0.05 -0.02 10 1 0.28 0.08 0.13 -0.09 -0.25 -0.19 0.06 0.12 0.03 11 1 -0.28 0.08 0.13 -0.09 0.25 0.19 -0.06 0.12 0.03 12 1 0.20 -0.02 0.07 -0.08 -0.12 0.01 -0.33 0.05 -0.02 13 1 -0.21 -0.11 -0.30 0.23 0.07 0.30 0.02 -0.45 0.06 14 1 0.30 0.04 0.04 -0.15 -0.06 0.01 -0.25 -0.07 -0.06 15 1 -0.30 0.04 0.04 -0.15 0.06 -0.01 0.25 -0.07 -0.06 16 1 0.21 -0.11 -0.30 0.23 -0.07 -0.30 -0.02 -0.45 0.07 13 14 15 A A A Frequencies -- 1049.1410 1116.3404 1124.4448 Red. masses -- 1.6918 1.5393 1.7132 Frc consts -- 1.0971 1.1302 1.2762 IR Inten -- 0.5741 0.2831 1.4562 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 0.08 0.03 -0.03 0.00 -0.02 -0.11 2 6 -0.04 -0.06 -0.02 0.04 -0.11 0.02 0.02 -0.02 0.10 3 1 -0.33 -0.18 0.16 0.15 -0.02 0.05 -0.14 -0.20 -0.10 4 6 -0.04 0.06 0.02 -0.04 -0.11 0.02 0.02 0.02 -0.10 5 6 0.12 0.01 0.00 -0.08 0.03 -0.03 0.00 0.02 0.11 6 1 -0.33 0.18 -0.16 -0.15 -0.02 0.05 -0.14 0.20 0.10 7 6 -0.03 0.09 -0.04 -0.01 0.04 0.02 -0.01 0.02 0.09 8 6 -0.03 -0.09 0.04 0.01 0.04 0.02 -0.01 -0.02 -0.09 9 1 -0.12 -0.08 0.03 0.16 -0.01 -0.03 0.05 0.23 0.00 10 1 -0.24 0.33 0.18 -0.24 0.18 0.06 -0.24 0.02 -0.06 11 1 -0.24 -0.33 -0.18 0.24 0.18 0.06 -0.24 -0.02 0.06 12 1 -0.12 0.08 -0.03 -0.16 -0.01 -0.03 0.05 -0.23 0.00 13 1 0.17 0.02 0.21 -0.12 0.49 -0.10 -0.08 0.30 -0.12 14 1 -0.09 0.03 0.01 -0.10 -0.23 -0.02 0.25 -0.33 0.08 15 1 -0.09 -0.03 -0.01 0.09 -0.24 -0.02 0.25 0.33 -0.08 16 1 0.17 -0.02 -0.21 0.12 0.49 -0.10 -0.08 -0.30 0.12 16 17 18 A A A Frequencies -- 1161.8342 1178.4564 1199.0188 Red. masses -- 1.2857 1.1799 1.1970 Frc consts -- 1.0225 0.9655 1.0139 IR Inten -- 0.9271 1.0206 0.2622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.01 -0.01 0.06 0.00 0.02 0.01 2 6 -0.02 0.07 -0.06 0.02 0.01 0.00 -0.01 -0.01 -0.01 3 1 -0.32 -0.08 0.11 0.18 0.10 -0.03 -0.05 -0.01 0.02 4 6 0.02 0.07 -0.06 0.02 -0.01 0.00 -0.01 0.01 0.01 5 6 0.04 -0.04 0.02 -0.01 0.01 -0.06 0.00 -0.02 -0.01 6 1 0.32 -0.08 0.11 0.18 -0.10 0.03 -0.05 0.01 -0.02 7 6 0.00 0.02 0.03 -0.01 -0.02 -0.05 0.01 -0.04 0.08 8 6 0.00 0.02 0.03 -0.01 0.02 0.05 0.01 0.04 -0.08 9 1 0.13 -0.06 0.00 0.20 -0.27 -0.06 0.47 -0.11 -0.07 10 1 0.08 -0.06 -0.03 -0.19 0.14 0.06 -0.37 0.07 -0.02 11 1 -0.08 -0.06 -0.03 -0.19 -0.14 -0.06 -0.37 -0.07 0.02 12 1 -0.13 -0.06 0.00 0.20 0.27 0.06 0.47 0.11 0.07 13 1 0.04 0.19 0.04 0.00 0.41 0.01 0.01 -0.29 -0.01 14 1 0.07 -0.54 0.02 -0.12 -0.29 -0.05 0.02 0.15 -0.01 15 1 -0.07 -0.54 0.02 -0.12 0.29 0.05 0.02 -0.15 0.01 16 1 -0.04 0.19 0.04 0.00 -0.41 -0.01 0.01 0.29 0.01 19 20 21 A A A Frequencies -- 1207.5172 1213.3925 1219.7479 Red. masses -- 1.0876 1.1753 1.2018 Frc consts -- 0.9343 1.0195 1.0535 IR Inten -- 0.4154 1.0811 0.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.01 0.06 0.00 0.06 0.01 2 6 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.02 3 1 0.37 0.23 -0.08 0.35 0.27 -0.02 -0.28 -0.19 0.04 4 6 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.01 0.01 -0.02 5 6 0.00 0.00 -0.02 0.01 0.01 0.06 0.00 -0.06 -0.01 6 1 -0.37 0.23 -0.08 -0.35 0.27 -0.02 -0.28 0.19 -0.04 7 6 0.04 0.00 0.04 0.03 -0.01 -0.03 0.01 -0.04 -0.05 8 6 -0.04 0.00 0.04 -0.03 -0.01 -0.03 0.01 0.04 0.05 9 1 -0.12 0.14 0.05 0.21 -0.20 -0.05 0.10 -0.14 -0.05 10 1 0.38 -0.25 -0.08 -0.24 0.16 0.04 0.20 -0.09 -0.02 11 1 -0.38 -0.25 -0.08 0.24 0.16 0.04 0.20 0.09 0.02 12 1 0.12 0.14 0.05 -0.21 -0.20 -0.05 0.10 0.14 0.05 13 1 -0.01 0.11 -0.01 -0.01 -0.25 -0.02 0.01 -0.28 0.01 14 1 -0.07 -0.18 -0.02 0.12 -0.22 0.05 0.00 -0.47 -0.01 15 1 0.07 -0.18 -0.02 -0.12 -0.22 0.05 0.00 0.47 0.01 16 1 0.01 0.11 -0.01 0.01 -0.25 -0.02 0.01 0.28 -0.01 22 23 24 A A A Frequencies -- 1291.7341 1356.6012 1388.5331 Red. masses -- 1.0637 1.3307 1.1081 Frc consts -- 1.0457 1.4429 1.2587 IR Inten -- 0.0187 0.0968 0.7924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.08 0.00 0.03 -0.01 -0.03 2 6 0.01 0.00 0.00 -0.06 -0.05 0.03 0.00 0.01 0.00 3 1 0.00 -0.01 0.00 0.38 0.21 -0.09 -0.02 0.00 0.00 4 6 -0.01 0.00 0.00 -0.06 0.05 -0.03 0.00 -0.01 0.00 5 6 0.01 0.00 0.03 0.01 0.08 0.00 0.03 0.01 0.03 6 1 0.00 -0.01 0.00 0.38 -0.21 0.09 -0.02 0.00 0.00 7 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.05 -0.01 0.00 8 6 -0.03 0.00 -0.02 0.02 0.00 0.01 0.05 0.01 0.00 9 1 0.42 -0.34 -0.08 -0.11 0.11 0.01 -0.22 -0.11 0.10 10 1 0.22 -0.15 -0.10 -0.10 0.13 0.09 -0.22 -0.02 -0.16 11 1 -0.22 -0.15 -0.10 -0.10 -0.13 -0.09 -0.22 0.02 0.16 12 1 -0.42 -0.34 -0.08 -0.11 -0.11 -0.01 -0.22 0.11 -0.10 13 1 -0.02 0.21 -0.02 0.06 -0.35 0.10 -0.13 -0.10 -0.40 14 1 -0.01 0.27 0.02 0.10 -0.29 0.00 -0.40 -0.06 0.02 15 1 0.01 0.27 0.02 0.10 0.29 0.00 -0.40 0.06 -0.02 16 1 0.02 0.21 -0.02 0.06 0.35 -0.10 -0.13 0.10 0.40 25 26 27 A A A Frequencies -- 1391.8750 1395.7401 1396.9559 Red. masses -- 1.2038 1.1288 3.4980 Frc consts -- 1.3740 1.2956 4.0219 IR Inten -- 0.1038 0.0167 0.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 -0.03 0.02 0.02 -0.05 0.12 0.00 2 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 3 1 0.08 0.06 -0.04 0.01 -0.01 0.00 -0.18 -0.12 0.08 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 5 6 -0.06 -0.06 -0.03 -0.03 -0.02 -0.02 0.05 0.12 0.00 6 1 -0.08 0.06 -0.04 0.01 0.01 0.00 0.18 -0.12 0.08 7 6 -0.02 0.01 0.00 0.04 0.04 0.01 0.26 -0.15 -0.05 8 6 0.02 0.01 0.00 0.04 -0.04 -0.01 -0.26 -0.15 -0.05 9 1 0.08 0.09 -0.05 -0.22 -0.34 0.16 0.04 0.35 -0.07 10 1 0.05 0.07 0.11 -0.19 -0.16 -0.35 0.03 0.21 0.27 11 1 -0.05 0.07 0.11 -0.19 0.17 0.35 -0.03 0.21 0.27 12 1 -0.08 0.09 -0.05 -0.22 0.34 -0.16 -0.04 0.35 -0.07 13 1 0.13 0.11 0.44 0.06 0.01 0.23 0.09 0.18 0.18 14 1 0.46 0.09 -0.03 0.25 0.00 -0.02 0.10 0.01 0.00 15 1 -0.46 0.08 -0.03 0.25 0.00 0.02 -0.10 0.01 0.00 16 1 -0.13 0.11 0.44 0.06 -0.01 -0.23 -0.09 0.18 0.18 28 29 30 A A A Frequencies -- 1409.6535 1422.9008 1441.3117 Red. masses -- 1.2414 2.0930 1.9955 Frc consts -- 1.4534 2.4968 2.4424 IR Inten -- 0.7393 0.1438 0.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.05 -0.10 -0.02 0.05 0.16 -0.02 2 6 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.01 -0.06 0.02 3 1 0.04 0.06 -0.03 0.09 0.07 -0.03 -0.09 -0.11 0.06 4 6 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.02 5 6 0.03 -0.06 0.02 0.05 0.10 0.02 -0.05 0.16 -0.02 6 1 -0.04 0.06 -0.03 0.09 -0.07 0.03 0.09 -0.11 0.06 7 6 -0.06 -0.03 -0.02 -0.09 0.16 0.05 -0.10 -0.03 0.00 8 6 0.06 -0.03 -0.02 -0.09 -0.16 -0.05 0.10 -0.03 0.00 9 1 0.24 0.33 -0.17 0.32 -0.33 -0.01 0.27 0.03 -0.12 10 1 0.19 0.19 0.38 0.31 -0.24 -0.19 0.33 -0.13 0.07 11 1 -0.19 0.19 0.38 0.31 0.24 0.19 -0.33 -0.13 0.07 12 1 -0.24 0.33 -0.17 0.32 0.33 0.01 -0.27 0.03 -0.12 13 1 -0.06 0.05 -0.19 0.00 -0.09 -0.11 0.01 -0.37 0.08 14 1 -0.17 0.05 0.02 -0.12 -0.09 0.01 0.11 -0.24 -0.02 15 1 0.17 0.05 0.02 -0.12 0.09 -0.01 -0.11 -0.24 -0.02 16 1 0.06 0.05 -0.19 0.00 0.09 0.11 -0.01 -0.37 0.08 31 32 33 A A A Frequencies -- 1470.1786 1867.0709 2992.8699 Red. masses -- 3.7215 9.1604 1.0842 Frc consts -- 4.7392 18.8142 5.7217 IR Inten -- 0.3205 0.3480 0.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.22 -0.05 -0.06 -0.04 0.02 0.02 0.00 0.03 2 6 -0.12 -0.20 0.07 0.60 0.08 -0.03 0.00 0.00 0.00 3 1 0.38 0.14 -0.05 0.10 -0.25 0.09 0.01 -0.01 0.00 4 6 -0.12 0.20 -0.07 -0.60 0.08 -0.03 0.00 0.00 0.00 5 6 0.10 -0.22 0.05 0.06 -0.04 0.02 0.02 0.00 -0.03 6 1 0.38 -0.14 0.05 -0.10 -0.25 0.09 0.01 0.01 0.00 7 6 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.05 8 6 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 9 1 0.10 -0.08 -0.02 -0.01 0.01 0.00 0.14 0.10 0.40 10 1 0.17 -0.17 -0.11 -0.03 0.02 0.02 -0.13 -0.29 0.21 11 1 0.17 0.18 0.11 0.03 0.02 0.02 -0.13 0.29 -0.21 12 1 0.10 0.08 0.02 0.01 0.01 0.00 0.14 -0.10 -0.40 13 1 0.01 0.24 -0.12 0.04 -0.18 0.09 -0.20 -0.01 0.06 14 1 -0.13 0.17 0.03 0.00 -0.06 -0.01 0.02 0.00 0.34 15 1 -0.13 -0.17 -0.03 0.00 -0.06 -0.01 0.02 0.00 -0.34 16 1 0.01 -0.24 0.12 -0.04 -0.18 0.09 -0.20 0.00 -0.06 34 35 36 A A A Frequencies -- 3001.5365 3013.4679 3028.6224 Red. masses -- 1.0863 1.0919 1.0975 Frc consts -- 5.7663 5.8422 5.9310 IR Inten -- 0.7447 0.1188 1.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.02 0.00 0.04 0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.05 0.02 0.00 -0.04 -0.01 0.00 0.02 6 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 7 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.02 0.06 8 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.02 0.06 9 1 0.08 0.05 0.22 -0.09 -0.06 -0.25 -0.16 -0.11 -0.42 10 1 -0.06 -0.13 0.09 0.10 0.23 -0.16 0.16 0.34 -0.24 11 1 0.06 -0.13 0.09 0.10 -0.23 0.16 -0.16 0.34 -0.24 12 1 -0.08 0.05 0.22 -0.09 0.07 0.25 0.16 -0.11 -0.42 13 1 0.33 0.01 -0.09 -0.32 -0.01 0.09 0.17 0.01 -0.05 14 1 -0.03 0.00 -0.54 0.03 0.01 0.47 -0.02 -0.01 -0.22 15 1 0.03 0.00 -0.54 0.03 -0.01 -0.47 0.02 -0.01 -0.22 16 1 -0.33 0.01 -0.09 -0.32 0.01 -0.09 -0.17 0.01 -0.05 37 38 39 A A A Frequencies -- 3085.1191 3085.1609 3086.1883 Red. masses -- 1.0487 1.0488 1.0492 Frc consts -- 5.8809 5.8817 5.8879 IR Inten -- 2.0093 0.1766 0.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.00 0.01 -0.03 0.00 -0.01 -0.03 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 -0.03 -0.01 8 6 0.02 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.03 -0.01 9 1 -0.06 -0.03 -0.19 -0.09 -0.05 -0.30 0.11 0.06 0.35 10 1 -0.07 -0.17 0.14 -0.12 -0.27 0.22 0.12 0.28 -0.23 11 1 -0.09 0.22 -0.18 0.10 -0.23 0.19 -0.12 0.28 -0.24 12 1 -0.08 0.04 0.24 0.08 -0.04 -0.25 -0.12 0.06 0.36 13 1 -0.52 -0.02 0.19 0.38 0.01 -0.14 0.34 0.01 -0.13 14 1 0.01 0.00 -0.36 -0.01 0.00 0.25 0.00 0.00 0.28 15 1 0.01 0.00 0.30 0.01 0.00 0.31 0.00 0.00 0.28 16 1 -0.44 0.01 -0.16 -0.48 0.01 -0.18 -0.34 0.01 -0.13 40 41 42 A A A Frequencies -- 3086.7845 3189.1035 3201.8353 Red. masses -- 1.0523 1.0750 1.0867 Frc consts -- 5.9076 6.4415 6.5636 IR Inten -- 0.3087 28.9818 14.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.03 -0.05 0.02 3 1 0.00 0.00 0.00 -0.38 0.56 -0.20 -0.38 0.55 -0.20 4 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.03 -0.05 0.02 5 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.38 -0.56 0.20 0.38 0.55 -0.20 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.07 0.40 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.32 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.32 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.07 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.26 -0.01 0.10 -0.01 0.00 0.00 0.02 0.00 -0.01 14 1 0.00 0.00 -0.22 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 -0.01 16 1 -0.26 0.01 -0.10 -0.01 0.00 0.00 -0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.82447 387.25615 692.03408 X 1.00000 0.00167 0.00000 Y -0.00167 0.99999 -0.00352 Z -0.00001 0.00352 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22449 0.22366 0.12516 Rotational constants (GHZ): 4.67762 4.66033 2.60788 1 imaginary frequencies ignored. Zero-point vibrational energy 388077.1 (Joules/Mol) 92.75265 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.50 548.20 698.28 790.80 1047.14 (Kelvin) 1106.91 1132.49 1377.93 1389.52 1414.61 1508.99 1509.48 1606.16 1617.82 1671.62 1695.53 1725.12 1737.35 1745.80 1754.94 1858.51 1951.84 1997.79 2002.60 2008.16 2009.91 2028.17 2047.23 2073.72 2115.26 2686.30 4306.07 4318.54 4335.70 4357.51 4438.79 4438.85 4440.33 4441.19 4588.40 4606.72 Zero-point correction= 0.147811 (Hartree/Particle) Thermal correction to Energy= 0.152719 Thermal correction to Enthalpy= 0.153663 Thermal correction to Gibbs Free Energy= 0.119483 Sum of electronic and zero-point Energies= 0.136815 Sum of electronic and thermal Energies= 0.141723 Sum of electronic and thermal Enthalpies= 0.142667 Sum of electronic and thermal Free Energies= 0.108487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.833 18.713 71.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.139 Vibrational 94.055 12.752 6.670 Vibration 1 0.619 1.900 2.640 Vibration 2 0.751 1.511 1.035 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.110059D-54 -54.958374 -126.546334 Total V=0 0.107079D+14 13.029706 30.002006 Vib (Bot) 0.327133D-67 -67.485276 -155.390590 Vib (Bot) 1 0.132811D+01 0.123233 0.283755 Vib (Bot) 2 0.474196D+00 -0.324042 -0.746135 Vib (Bot) 3 0.343028D+00 -0.464671 -1.069944 Vib (Bot) 4 0.285621D+00 -0.544210 -1.253089 Vib (V=0) 0.318276D+01 0.502804 1.157749 Vib (V=0) 1 0.191911D+01 0.283100 0.651861 Vib (V=0) 2 0.118910D+01 0.075219 0.173198 Vib (V=0) 3 0.110636D+01 0.043895 0.101072 Vib (V=0) 4 0.107583D+01 0.031743 0.073092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115108D+06 5.061104 11.653623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007517 -0.000052880 0.000012118 2 6 -0.000028024 -0.000032699 0.000004077 3 1 -0.000007590 -0.000001698 0.000005452 4 6 -0.000028169 0.000032663 0.000004292 5 6 -0.000007502 0.000053033 0.000011860 6 1 -0.000007550 0.000001660 0.000005512 7 6 0.000032575 -0.000012971 -0.000001274 8 6 0.000032669 0.000012986 -0.000001164 9 1 0.000003620 0.000000426 0.000005671 10 1 0.000002476 -0.000005731 -0.000003046 11 1 0.000002559 0.000005753 -0.000002838 12 1 0.000003395 -0.000000444 0.000005781 13 1 -0.000001191 -0.000003524 -0.000004221 14 1 0.000005736 -0.000004754 -0.000019041 15 1 0.000005752 0.000004651 -0.000019080 16 1 -0.000001240 0.000003529 -0.000004100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053033 RMS 0.000016766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055783 RMS 0.000012575 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00014 0.00202 0.00816 0.01666 0.01806 Eigenvalues --- 0.03073 0.03415 0.03687 0.03844 0.03938 Eigenvalues --- 0.04158 0.04402 0.04843 0.07165 0.07992 Eigenvalues --- 0.08248 0.08485 0.08511 0.09301 0.10075 Eigenvalues --- 0.11159 0.11274 0.11375 0.17114 0.17970 Eigenvalues --- 0.18967 0.31313 0.31874 0.31876 0.31919 Eigenvalues --- 0.31933 0.31989 0.33933 0.34567 0.35925 Eigenvalues --- 0.36567 0.39692 0.40875 0.42199 0.44525 Eigenvalues --- 0.51531 0.77194 Eigenvalue 1 is -1.41D-04 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 0.24376 0.23763 0.23762 0.23722 0.23722 D42 D41 D36 D35 D28 1 0.23149 0.23109 0.23108 0.23068 -0.16951 Angle between quadratic step and forces= 80.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016436 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80303 -0.00004 0.00000 -0.00006 -0.00006 2.80297 R2 2.86989 -0.00004 0.00000 -0.00010 -0.00010 2.86979 R3 2.12624 -0.00002 0.00000 -0.00006 -0.00006 2.12618 R4 2.11984 0.00000 0.00000 0.00004 0.00004 2.11988 R5 2.07559 -0.00001 0.00000 -0.00002 -0.00002 2.07557 R6 2.52816 -0.00006 0.00000 -0.00006 -0.00006 2.52809 R7 2.80302 -0.00004 0.00000 -0.00006 -0.00006 2.80296 R8 2.07559 -0.00001 0.00000 -0.00002 -0.00002 2.07557 R9 2.86990 -0.00004 0.00000 -0.00009 -0.00009 2.86980 R10 2.11985 0.00000 0.00000 0.00004 0.00004 2.11989 R11 2.12625 -0.00002 0.00000 -0.00006 -0.00006 2.12619 R12 2.86948 -0.00004 0.00000 -0.00008 -0.00008 2.86940 R13 2.12243 -0.00001 0.00000 -0.00001 -0.00001 2.12242 R14 2.12087 -0.00001 0.00000 -0.00001 -0.00001 2.12086 R15 2.12087 -0.00001 0.00000 0.00000 0.00000 2.12087 R16 2.12243 -0.00001 0.00000 -0.00001 -0.00001 2.12243 A1 1.96130 0.00000 0.00000 -0.00007 -0.00007 1.96124 A2 1.89146 0.00000 0.00000 0.00003 0.00003 1.89149 A3 1.92728 0.00000 0.00000 -0.00002 -0.00002 1.92725 A4 1.90769 0.00001 0.00000 0.00015 0.00015 1.90784 A5 1.90467 0.00000 0.00000 -0.00004 -0.00004 1.90463 A6 1.86905 0.00000 0.00000 -0.00004 -0.00004 1.86901 A7 2.04739 0.00000 0.00000 -0.00002 -0.00002 2.04738 A8 2.09377 0.00000 0.00000 -0.00003 -0.00003 2.09374 A9 2.14194 0.00000 0.00000 0.00005 0.00005 2.14198 A10 2.09379 0.00000 0.00000 -0.00001 -0.00001 2.09378 A11 2.14193 0.00000 0.00000 0.00004 0.00004 2.14197 A12 2.04738 0.00000 0.00000 -0.00003 -0.00003 2.04735 A13 1.96138 0.00000 0.00000 0.00001 0.00001 1.96139 A14 1.92727 0.00000 0.00000 -0.00004 -0.00004 1.92723 A15 1.89143 0.00000 0.00000 0.00000 0.00000 1.89142 A16 1.90466 0.00000 0.00000 -0.00005 -0.00005 1.90461 A17 1.90768 0.00001 0.00000 0.00013 0.00013 1.90781 A18 1.86904 0.00000 0.00000 -0.00005 -0.00005 1.86899 A19 2.01346 0.00000 0.00000 -0.00003 -0.00003 2.01344 A20 1.89048 0.00000 0.00000 -0.00002 -0.00002 1.89046 A21 1.89126 0.00000 0.00000 0.00005 0.00005 1.89131 A22 1.89403 0.00000 0.00000 0.00004 0.00004 1.89407 A23 1.90782 0.00000 0.00000 -0.00003 -0.00003 1.90779 A24 1.86092 0.00000 0.00000 -0.00001 -0.00001 1.86091 A25 2.01349 0.00000 0.00000 0.00000 0.00000 2.01350 A26 1.89124 0.00000 0.00000 0.00003 0.00003 1.89127 A27 1.89049 0.00000 0.00000 -0.00001 -0.00001 1.89048 A28 1.90782 0.00000 0.00000 -0.00003 -0.00003 1.90779 A29 1.89401 0.00000 0.00000 0.00003 0.00003 1.89404 A30 1.86091 0.00000 0.00000 -0.00001 -0.00001 1.86089 D1 2.46655 -0.00001 0.00000 -0.00011 -0.00011 2.46644 D2 -0.68874 -0.00001 0.00000 -0.00014 -0.00014 -0.68888 D3 -1.70671 0.00000 0.00000 0.00005 0.00005 -1.70666 D4 1.42119 0.00000 0.00000 0.00002 0.00002 1.42121 D5 0.33543 0.00000 0.00000 0.00001 0.00001 0.33544 D6 -2.81986 0.00000 0.00000 -0.00002 -0.00002 -2.81988 D7 0.65546 0.00000 0.00000 0.00035 0.00035 0.65582 D8 -1.47064 0.00000 0.00000 0.00034 0.00034 -1.47030 D9 2.80017 0.00000 0.00000 0.00033 0.00033 2.80050 D10 -1.44511 0.00000 0.00000 0.00026 0.00026 -1.44485 D11 2.71198 0.00000 0.00000 0.00024 0.00024 2.71222 D12 0.69960 0.00000 0.00000 0.00024 0.00024 0.69984 D13 2.79935 0.00000 0.00000 0.00025 0.00025 2.79960 D14 0.67325 0.00000 0.00000 0.00023 0.00023 0.67348 D15 -1.33912 0.00000 0.00000 0.00022 0.00022 -1.33890 D16 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D17 -3.12713 0.00000 0.00000 0.00003 0.00003 -3.12709 D18 3.12707 0.00000 0.00000 -0.00008 -0.00008 3.12699 D19 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 0.68865 0.00001 0.00000 0.00004 0.00004 0.68869 D21 2.81980 0.00000 0.00000 -0.00005 -0.00005 2.81975 D22 -1.42129 0.00000 0.00000 -0.00013 -0.00013 -1.42141 D23 -2.46669 0.00001 0.00000 -0.00003 -0.00003 -2.46672 D24 -0.33554 0.00000 0.00000 -0.00012 -0.00012 -0.33566 D25 1.70656 0.00000 0.00000 -0.00020 -0.00020 1.70636 D26 -0.65493 0.00000 0.00000 0.00018 0.00018 -0.65475 D27 -2.79965 0.00000 0.00000 0.00019 0.00019 -2.79945 D28 1.47117 0.00000 0.00000 0.00020 0.00020 1.47138 D29 -2.79885 0.00000 0.00000 0.00025 0.00025 -2.79860 D30 1.33962 0.00000 0.00000 0.00027 0.00027 1.33989 D31 -0.67275 0.00000 0.00000 0.00028 0.00028 -0.67247 D32 1.44564 0.00000 0.00000 0.00027 0.00027 1.44591 D33 -0.69908 0.00000 0.00000 0.00028 0.00028 -0.69879 D34 -2.71144 0.00000 0.00000 0.00029 0.00029 -2.71115 D35 -0.00037 0.00000 0.00000 -0.00037 -0.00037 -0.00073 D36 2.13552 0.00000 0.00000 -0.00035 -0.00035 2.13516 D37 -2.12458 0.00000 0.00000 -0.00037 -0.00037 -2.12495 D38 2.12382 0.00000 0.00000 -0.00038 -0.00038 2.12344 D39 -2.02348 0.00000 0.00000 -0.00037 -0.00037 -2.02385 D40 -0.00039 0.00000 0.00000 -0.00039 -0.00039 -0.00078 D41 -2.13625 0.00000 0.00000 -0.00038 -0.00038 -2.13663 D42 -0.00037 0.00000 0.00000 -0.00037 -0.00037 -0.00074 D43 2.02272 0.00000 0.00000 -0.00039 -0.00039 2.02234 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.724417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5187 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1252 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1218 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0984 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3378 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0984 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5187 -DE/DX = 0.0 ! ! R10 R(5,13) 1.1218 -DE/DX = 0.0 ! ! R11 R(5,14) 1.1252 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5185 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1231 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1223 -DE/DX = 0.0 ! ! R15 R(8,11) 1.1223 -DE/DX = 0.0 ! ! R16 R(8,12) 1.1231 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.3744 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.3727 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.4249 -DE/DX = 0.0 ! ! A4 A(7,1,15) 109.3028 -DE/DX = 0.0 ! ! A5 A(7,1,16) 109.1297 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.0885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3069 -DE/DX = 0.0 ! ! A8 A(1,2,4) 119.9643 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.7239 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.9654 -DE/DX = 0.0 ! ! A11 A(2,4,6) 122.7235 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.3061 -DE/DX = 0.0 ! ! A13 A(4,5,8) 112.3787 -DE/DX = 0.0 ! ! A14 A(4,5,13) 110.4243 -DE/DX = 0.0 ! ! A15 A(4,5,14) 108.3708 -DE/DX = 0.0 ! ! A16 A(8,5,13) 109.1293 -DE/DX = 0.0 ! ! A17 A(8,5,14) 109.3019 -DE/DX = 0.0 ! ! A18 A(13,5,14) 107.0878 -DE/DX = 0.0 ! ! A19 A(1,7,8) 115.363 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.3166 -DE/DX = 0.0 ! ! A21 A(1,7,10) 108.3611 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.5197 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.3102 -DE/DX = 0.0 ! ! A24 A(9,7,10) 106.6226 -DE/DX = 0.0 ! ! A25 A(5,8,7) 115.3647 -DE/DX = 0.0 ! ! A26 A(5,8,11) 108.3601 -DE/DX = 0.0 ! ! A27 A(5,8,12) 108.3171 -DE/DX = 0.0 ! ! A28 A(7,8,11) 109.3102 -DE/DX = 0.0 ! ! A29 A(7,8,12) 108.5188 -DE/DX = 0.0 ! ! A30 A(11,8,12) 106.6221 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 141.3229 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -39.4621 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -97.7871 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) 81.4279 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 19.219 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) -161.5661 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 37.5552 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -84.2612 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 160.438 -DE/DX = 0.0 ! ! D10 D(15,1,7,8) -82.7987 -DE/DX = 0.0 ! ! D11 D(15,1,7,9) 155.3849 -DE/DX = 0.0 ! ! D12 D(15,1,7,10) 40.0841 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 160.3911 -DE/DX = 0.0 ! ! D14 D(16,1,7,9) 38.5746 -DE/DX = 0.0 ! ! D15 D(16,1,7,10) -76.7262 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0029 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) -179.1711 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) 179.168 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,4,5,8) 39.4566 -DE/DX = 0.0 ! ! D21 D(2,4,5,13) 161.5625 -DE/DX = 0.0 ! ! D22 D(2,4,5,14) -81.4337 -DE/DX = 0.0 ! ! D23 D(6,4,5,8) -141.3309 -DE/DX = 0.0 ! ! D24 D(6,4,5,13) -19.2251 -DE/DX = 0.0 ! ! D25 D(6,4,5,14) 97.7787 -DE/DX = 0.0 ! ! D26 D(4,5,8,7) -37.5248 -DE/DX = 0.0 ! ! D27 D(4,5,8,11) -160.408 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) 84.2921 -DE/DX = 0.0 ! ! D29 D(13,5,8,7) -160.3624 -DE/DX = 0.0 ! ! D30 D(13,5,8,11) 76.7545 -DE/DX = 0.0 ! ! D31 D(13,5,8,12) -38.5455 -DE/DX = 0.0 ! ! D32 D(14,5,8,7) 82.829 -DE/DX = 0.0 ! ! D33 D(14,5,8,11) -40.0542 -DE/DX = 0.0 ! ! D34 D(14,5,8,12) -155.3542 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -0.021 -DE/DX = 0.0 ! ! D36 D(1,7,8,11) 122.356 -DE/DX = 0.0 ! ! D37 D(1,7,8,12) -121.7294 -DE/DX = 0.0 ! ! D38 D(9,7,8,5) 121.6862 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) -115.9368 -DE/DX = 0.0 ! ! D40 D(9,7,8,12) -0.0222 -DE/DX = 0.0 ! ! D41 D(10,7,8,5) -122.3981 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -0.0211 -DE/DX = 0.0 ! ! D43 D(10,7,8,12) 115.8935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C6H10|LKB110|05-Feb-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels_alder_IRC_m inimise||0,1|C,-0.5576677018,0.3468251181,-0.0036415871|C,0.6092358775 ,-0.3934866827,-0.542574|H,1.4533569184,0.2006610369,-0.9178471261|C,0 .6098082191,-1.7313291986,-0.542665132|C,-0.5564191583,-2.4727383672,- 0.0037817035|H,1.4544405433,-2.3246973299,-0.9180243666|C,-1.877957028 ,-0.3042778056,-0.376860443|C,-1.8773496538,-1.8227406896,-0.376672570 2|H,-2.170261384,0.0522239514,-1.4010262676|H,-2.6672262971,0.06662329 17,0.32959389|H,-2.6660626178,-2.1940981046,0.3301650594|H,-2.16976703 25,-2.1797128591,-1.4006423701|H,-0.55107709,-3.5322189661,-0.37235962 1|H,-0.4645642216,-2.5121025534,1.1169340336|H,-0.4659895219,0.3860328 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:08:59 2013.