Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\TDAC(ii)-product.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.03652 1.54075 -0.66707 H -4.84487 1.96908 0.29454 C -5.71723 0.37282 -0.76256 H -6.06369 -0.12247 0.12036 C -5.99307 -0.24366 -2.14657 H -6.53754 -1.15711 -2.02804 H -6.56868 0.44106 -2.7337 C -4.53787 2.2536 -1.93782 H -4.02793 3.15383 -1.66496 H -5.3723 2.49205 -2.56373 C -3.7274 1.06164 -2.72272 H -2.89297 0.82319 -2.09681 H -3.38094 1.55693 -3.60564 C -4.50159 -0.26497 -2.83385 H -3.92597 -0.94968 -2.24671 H -4.69325 -0.6933 -3.79546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,14) 1.6423 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.6412 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.54 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(3,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,5,14) 102.6279 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,14) 119.8276 estimate D2E/DX2 ! ! A12 A(7,5,14) 105.4987 estimate D2E/DX2 ! ! A13 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A15 A(1,8,11) 102.6117 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 119.8437 estimate D2E/DX2 ! ! A18 A(10,8,11) 105.4974 estimate D2E/DX2 ! ! A19 A(8,11,12) 105.4974 estimate D2E/DX2 ! ! A20 A(8,11,13) 102.6117 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.3229 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 104.0212 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.1311 estimate D2E/DX2 ! ! A25 A(5,14,11) 114.5297 estimate D2E/DX2 ! ! A26 A(5,14,15) 105.4987 estimate D2E/DX2 ! ! A27 A(5,14,16) 102.6279 estimate D2E/DX2 ! ! A28 A(11,14,15) 103.9579 estimate D2E/DX2 ! ! A29 A(11,14,16) 119.9823 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -0.1111 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -120.1111 estimate D2E/DX2 ! ! D7 D(2,1,8,11) 128.2033 estimate D2E/DX2 ! ! D8 D(3,1,8,9) 179.8889 estimate D2E/DX2 ! ! D9 D(3,1,8,10) 59.8889 estimate D2E/DX2 ! ! D10 D(3,1,8,11) -51.7967 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 179.9999 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -60.0001 estimate D2E/DX2 ! ! D13 D(1,3,5,14) 51.6947 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -0.0001 estimate D2E/DX2 ! ! D15 D(4,3,5,7) 119.9999 estimate D2E/DX2 ! ! D16 D(4,3,5,14) -128.3053 estimate D2E/DX2 ! ! D17 D(3,5,14,11) -48.3049 estimate D2E/DX2 ! ! D18 D(3,5,14,15) 65.3791 estimate D2E/DX2 ! ! D19 D(3,5,14,16) 180.0 estimate D2E/DX2 ! ! D20 D(6,5,14,11) -169.7855 estimate D2E/DX2 ! ! D21 D(6,5,14,15) -56.1016 estimate D2E/DX2 ! ! D22 D(6,5,14,16) 58.5194 estimate D2E/DX2 ! ! D23 D(7,5,14,11) 66.316 estimate D2E/DX2 ! ! D24 D(7,5,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(7,5,14,16) -65.3791 estimate D2E/DX2 ! ! D26 D(1,8,11,12) -65.3862 estimate D2E/DX2 ! ! D27 D(1,8,11,13) -180.0 estimate D2E/DX2 ! ! D28 D(1,8,11,14) 48.2695 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 56.0911 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -58.5227 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 169.7468 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -180.0 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 65.3862 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -66.3443 estimate D2E/DX2 ! ! D35 D(8,11,14,5) -0.0476 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -114.6355 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 122.6851 estimate D2E/DX2 ! ! D38 D(12,11,14,5) 114.478 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -0.1099 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -122.7894 estimate D2E/DX2 ! ! D41 D(13,11,14,5) -122.6895 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 122.7226 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.0432 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 -5.036518 1.540754 -0.667073 2 1 0 -4.844865 1.969084 0.294541 3 6 0 -5.717230 0.372816 -0.762559 4 1 0 -6.063692 -0.122472 0.120364 5 6 0 -5.993066 -0.243659 -2.146565 6 1 0 -6.537545 -1.157111 -2.028039 7 1 0 -6.568684 0.441057 -2.733701 8 6 0 -4.537871 2.253599 -1.937823 9 1 0 -4.027933 3.153827 -1.664964 10 1 0 -5.372304 2.492050 -2.563733 11 6 0 -3.727404 1.061639 -2.722721 12 1 0 -2.892972 0.823187 -2.096811 13 1 0 -3.380942 1.556926 -3.605644 14 6 0 -4.501592 -0.264967 -2.833845 15 1 0 -3.925974 -0.949682 -2.246709 16 1 0 -4.693246 -0.693297 -3.795460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.507591 3.489069 1.540000 2.271265 0.000000 6 H 3.373987 4.246486 2.148263 2.431183 1.070000 7 H 2.797824 3.804822 2.148263 2.952672 1.070000 8 C 1.540000 2.271265 2.511867 3.494278 2.897837 9 H 2.148263 2.431184 3.376697 4.250394 3.954314 10 H 2.148263 2.953205 2.802563 3.810266 2.836103 11 C 2.483750 3.343059 2.876824 3.865681 2.677495 12 H 2.674666 3.292648 3.155867 3.982914 3.278905 13 H 3.372891 4.186215 3.865681 4.888831 3.492021 14 C 2.870832 3.859485 2.484908 3.344819 1.642347 15 H 3.151322 3.977627 2.675874 3.295019 2.186634 16 H 3.859485 4.882558 3.373963 4.187797 2.147222 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.954715 2.836006 0.000000 9 H 5.001416 3.867394 1.070000 0.000000 10 H 3.867962 2.380502 1.070000 1.747303 0.000000 11 C 3.647235 2.908284 1.641246 2.363561 2.185646 12 H 4.148400 3.750002 2.185646 2.628024 3.024931 13 H 4.451851 3.488145 2.146035 2.595174 2.434247 14 C 2.364391 2.186634 2.673453 3.644008 2.903833 15 H 2.628906 3.025762 3.275796 4.145795 3.746718 16 H 2.596216 2.435439 3.486998 4.447698 3.482056 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.077248 2.273946 0.000000 15 H 2.076398 2.057336 2.902904 1.070000 0.000000 16 H 2.272316 2.902778 2.611834 1.070000 1.747303 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 0.651676 -1.267272 -0.231108 2 1 0 1.171097 -2.075906 -0.701441 3 6 0 -0.703314 -1.243435 -0.232262 4 1 0 -1.255509 -2.030472 -0.701892 5 6 0 -1.450892 -0.079607 0.444665 6 1 0 -2.505947 -0.227749 0.345603 7 1 0 -1.191515 -0.044496 1.482158 8 6 0 1.446425 -0.134527 0.444807 9 1 0 2.494503 -0.326047 0.346053 10 1 0 1.188594 -0.087763 1.482225 11 6 0 0.795126 1.212332 -0.230079 12 1 0 1.052958 1.165568 -1.267497 13 1 0 1.347322 1.999370 0.239550 14 6 0 -0.744604 1.241128 -0.229218 15 1 0 -1.003980 1.206017 -1.266711 16 1 0 -1.264026 2.049762 0.241115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5823450 4.3585991 2.6102382 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5835946390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.401094701681E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0019 ********************************************************************** 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 -- -1.39091 -1.14377 -1.13037 -0.90731 -0.83260 Alpha occ. eigenvalues -- -0.68271 -0.61803 -0.59432 -0.50986 -0.49752 Alpha occ. eigenvalues -- -0.49516 -0.48289 -0.47800 -0.43790 -0.41780 Alpha occ. eigenvalues -- -0.40082 -0.35127 Alpha virt. eigenvalues -- 0.04866 0.11906 0.14232 0.14907 0.15672 Alpha virt. eigenvalues -- 0.16068 0.16208 0.16976 0.18030 0.18317 Alpha virt. eigenvalues -- 0.18566 0.18885 0.19369 0.19540 0.20200 Alpha virt. eigenvalues -- 0.21401 0.22107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183522 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183695 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904014 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916663 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.903939 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.141934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.925346 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.914166 0.000000 0.000000 0.000000 14 C 0.000000 4.141929 0.000000 0.000000 15 H 0.000000 0.000000 0.925425 0.000000 16 H 0.000000 0.000000 0.000000 0.914419 Mulliken charges: 1 1 C -0.183522 2 H 0.120903 3 C -0.183695 4 H 0.121681 5 C -0.135599 6 H 0.095986 7 H 0.083337 8 C -0.135304 9 H 0.096061 10 H 0.083371 11 C -0.141934 12 H 0.074654 13 H 0.085834 14 C -0.141929 15 H 0.074575 16 H 0.085581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062618 3 C -0.062015 5 C 0.043724 8 C 0.044128 11 C 0.018554 14 C 0.018227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0058 Y= 0.2389 Z= 0.0585 Tot= 0.2460 N-N= 1.445835946390D+02 E-N=-2.447317714026D+02 KE=-2.161269035895D+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 -0.010392663 -0.010191384 -0.045417911 2 1 0.006760925 0.011804939 0.013924706 3 6 0.007299476 0.019830868 -0.044436787 4 1 -0.007654199 -0.012945939 0.011796863 5 6 0.086624075 0.044146475 0.040578334 6 1 -0.001285839 -0.030326228 -0.003802886 7 1 -0.019751641 0.020798429 -0.018302986 8 6 0.001576142 -0.101581032 0.028503294 9 1 0.025806073 0.016369305 0.000261757 10 1 -0.026487615 0.009294902 -0.019299514 11 6 -0.061009049 0.029799342 0.033291973 12 1 0.031853099 -0.002500061 0.018968573 13 1 0.004911191 0.001440184 -0.033010411 14 6 -0.058166422 0.033736658 0.033304630 15 1 0.016480314 -0.028778810 0.016781112 16 1 0.003436132 -0.000897647 -0.033140747 ------------------------------------------------------------------- Cartesian Forces: Max 0.101581032 RMS 0.031688263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052324193 RMS 0.015802483 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00650 0.01055 0.01067 0.01417 Eigenvalues --- 0.02670 0.02899 0.03668 0.04494 0.04765 Eigenvalues --- 0.05042 0.05883 0.06551 0.07409 0.07968 Eigenvalues --- 0.08149 0.08541 0.08654 0.08850 0.10863 Eigenvalues --- 0.12325 0.16000 0.16000 0.18315 0.19759 Eigenvalues --- 0.20851 0.21469 0.21669 0.26947 0.27002 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51292 RFO step: Lambda=-6.83540248D-02 EMin= 2.89573206D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04438730 RMS(Int)= 0.00105071 Iteration 2 RMS(Cart)= 0.00102689 RMS(Int)= 0.00030626 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00030626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01845 0.00000 0.02764 0.02764 2.04965 R2 2.56096 -0.02855 0.00000 -0.03128 -0.03103 2.52993 R3 2.91018 -0.04053 0.00000 -0.07601 -0.07588 2.83429 R4 2.02201 0.01821 0.00000 0.02727 0.02727 2.04928 R5 2.91018 -0.04026 0.00000 -0.07530 -0.07519 2.83499 R6 2.02201 0.02612 0.00000 0.03913 0.03913 2.06114 R7 2.02201 0.03398 0.00000 0.05090 0.05090 2.07291 R8 3.10359 -0.05232 0.00000 -0.12354 -0.12363 2.97995 R9 2.02201 0.02614 0.00000 0.03916 0.03916 2.06116 R10 2.02201 0.03402 0.00000 0.05096 0.05096 2.07297 R11 3.10151 -0.05184 0.00000 -0.12201 -0.12212 2.97939 R12 2.02201 0.03649 0.00000 0.05467 0.05467 2.07668 R13 2.02201 0.02950 0.00000 0.04419 0.04419 2.06619 R14 2.91018 -0.02447 0.00000 -0.04524 -0.04548 2.86469 R15 2.02201 0.03649 0.00000 0.05466 0.05466 2.07667 R16 2.02201 0.02953 0.00000 0.04423 0.04423 2.06624 A1 2.09241 0.01126 0.00000 0.03329 0.03327 2.12568 A2 2.09241 -0.00124 0.00000 -0.00283 -0.00285 2.08956 A3 2.09836 -0.01002 0.00000 -0.03045 -0.03045 2.06791 A4 2.09836 0.01040 0.00000 0.03097 0.03096 2.12932 A5 2.09241 -0.00909 0.00000 -0.02808 -0.02808 2.06433 A6 2.09241 -0.00131 0.00000 -0.00289 -0.00291 2.08951 A7 1.91063 0.00088 0.00000 0.01471 0.01550 1.92613 A8 1.91063 -0.00423 0.00000 -0.00445 -0.00506 1.90557 A9 1.79119 0.01609 0.00000 0.03571 0.03600 1.82719 A10 1.91063 0.00495 0.00000 0.01125 0.01090 1.92154 A11 2.09139 -0.01809 0.00000 -0.06450 -0.06488 2.02651 A12 1.84130 0.00105 0.00000 0.01034 0.01018 1.85148 A13 1.91063 0.00068 0.00000 0.01430 0.01507 1.92571 A14 1.91063 -0.00414 0.00000 -0.00440 -0.00500 1.90564 A15 1.79091 0.01616 0.00000 0.03580 0.03608 1.82699 A16 1.91063 0.00495 0.00000 0.01120 0.01086 1.92149 A17 2.09167 -0.01794 0.00000 -0.06413 -0.06450 2.02717 A18 1.84128 0.00096 0.00000 0.01031 0.01013 1.85141 A19 1.84128 -0.00050 0.00000 0.00329 0.00329 1.84457 A20 1.79091 0.01318 0.00000 0.03578 0.03504 1.82596 A21 1.99531 -0.00855 0.00000 -0.01844 -0.01854 1.97678 A22 1.91063 -0.00112 0.00000 0.00052 0.00058 1.91121 A23 1.81551 0.00958 0.00000 0.03203 0.03213 1.84764 A24 2.09668 -0.01190 0.00000 -0.04884 -0.04845 2.04823 A25 1.99892 -0.00901 0.00000 -0.01968 -0.01978 1.97914 A26 1.84130 -0.00037 0.00000 0.00324 0.00327 1.84457 A27 1.79119 0.01313 0.00000 0.03552 0.03474 1.82593 A28 1.81441 0.00963 0.00000 0.03241 0.03251 1.84692 A29 2.09409 -0.01152 0.00000 -0.04773 -0.04734 2.04675 A30 1.91063 -0.00120 0.00000 0.00046 0.00053 1.91116 D1 0.00000 0.00007 0.00000 0.00020 0.00021 0.00021 D2 3.14159 0.00158 0.00000 0.00883 0.00870 -3.13290 D3 3.14159 -0.00143 0.00000 -0.00846 -0.00831 3.13328 D4 0.00000 0.00008 0.00000 0.00018 0.00018 0.00018 D5 -0.00194 0.00519 0.00000 0.02290 0.02276 0.02082 D6 -2.09633 0.00125 0.00000 0.00312 0.00315 -2.09318 D7 2.23757 -0.00584 0.00000 -0.02362 -0.02363 2.21394 D8 3.13965 0.00670 0.00000 0.03156 0.03110 -3.11244 D9 1.04526 0.00276 0.00000 0.01178 0.01149 1.05675 D10 -0.90402 -0.00433 0.00000 -0.01496 -0.01529 -0.91932 D11 3.14159 -0.00666 0.00000 -0.03134 -0.03087 3.11072 D12 -1.04720 -0.00265 0.00000 -0.01128 -0.01099 -1.05819 D13 0.90224 0.00448 0.00000 0.01545 0.01579 0.91803 D14 0.00000 -0.00516 0.00000 -0.02274 -0.02258 -0.02258 D15 2.09439 -0.00115 0.00000 -0.00268 -0.00270 2.09170 D16 -2.23935 0.00598 0.00000 0.02406 0.02408 -2.21527 D17 -0.84308 -0.00552 0.00000 -0.02250 -0.02266 -0.86574 D18 1.14108 0.00136 0.00000 0.00879 0.00853 1.14961 D19 3.14159 0.00525 0.00000 0.02499 0.02507 -3.11652 D20 -2.96332 -0.00860 0.00000 -0.03102 -0.03067 -2.99399 D21 -0.97916 -0.00171 0.00000 0.00027 0.00051 -0.97864 D22 1.02136 0.00218 0.00000 0.01646 0.01705 1.03841 D23 1.15743 -0.00323 0.00000 -0.00898 -0.00890 1.14853 D24 3.14159 0.00365 0.00000 0.02231 0.02228 -3.11931 D25 -1.14108 0.00754 0.00000 0.03850 0.03882 -1.10226 D26 -1.14120 -0.00123 0.00000 -0.00845 -0.00817 -1.14937 D27 -3.14159 -0.00518 0.00000 -0.02483 -0.02489 3.11670 D28 0.84246 0.00573 0.00000 0.02298 0.02315 0.86561 D29 0.97898 0.00174 0.00000 -0.00014 -0.00038 0.97860 D30 -1.02141 -0.00221 0.00000 -0.01652 -0.01710 -1.03852 D31 2.96264 0.00870 0.00000 0.03128 0.03094 2.99358 D32 -3.14159 -0.00361 0.00000 -0.02203 -0.02200 3.11959 D33 1.14120 -0.00755 0.00000 -0.03841 -0.03873 1.10248 D34 -1.15793 0.00336 0.00000 0.00939 0.00932 -1.14861 D35 -0.00083 0.00011 0.00000 0.00031 0.00031 -0.00052 D36 -2.00077 -0.00103 0.00000 -0.01404 -0.01371 -2.01448 D37 2.14126 0.00010 0.00000 -0.01028 -0.00955 2.13171 D38 1.99802 0.00126 0.00000 0.01495 0.01462 2.01263 D39 -0.00192 0.00011 0.00000 0.00060 0.00060 -0.00132 D40 -2.14308 0.00124 0.00000 0.00436 0.00476 -2.13832 D41 -2.14134 -0.00008 0.00000 0.01012 0.00940 -2.13194 D42 2.14191 -0.00123 0.00000 -0.00423 -0.00462 2.13729 D43 0.00075 -0.00010 0.00000 -0.00047 -0.00046 0.00030 Item Value Threshold Converged? Maximum Force 0.052324 0.000450 NO RMS Force 0.015802 0.000300 NO Maximum Displacement 0.145403 0.001800 NO RMS Displacement 0.044715 0.001200 NO Predicted change in Energy=-3.379616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.037763 1.533188 -0.674264 2 1 0 -4.827607 1.994391 0.284663 3 6 0 -5.710013 0.379372 -0.769789 4 1 0 -6.075331 -0.147014 0.105113 5 6 0 -5.946966 -0.194136 -2.135651 6 1 0 -6.475682 -1.145233 -2.061364 7 1 0 -6.533824 0.518001 -2.728718 8 6 0 -4.559150 2.188673 -1.935534 9 1 0 -4.005528 3.099215 -1.702968 10 1 0 -5.422816 2.424277 -2.569496 11 6 0 -3.756828 1.061722 -2.691846 12 1 0 -2.881583 0.847105 -2.062932 13 1 0 -3.430557 1.532841 -3.623016 14 6 0 -4.518449 -0.244391 -2.801608 15 1 0 -3.943750 -0.976356 -2.217151 16 1 0 -4.695990 -0.637906 -3.806180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084627 0.000000 3 C 1.338782 2.121036 0.000000 4 H 2.122982 2.484888 1.084432 0.000000 5 C 2.438432 3.449715 1.500213 2.244933 0.000000 6 H 3.341496 4.251733 2.139821 2.418749 1.090708 7 H 2.736710 3.764488 2.129621 2.946703 1.096936 8 C 1.499844 2.244791 2.440700 3.452315 2.764753 9 H 2.139202 2.418084 3.342700 4.253381 3.847409 10 H 2.129368 2.947083 2.739173 3.767074 2.705373 11 C 2.435921 3.297885 2.823975 3.828769 2.585195 12 H 2.654849 3.257987 3.144997 3.986066 3.238216 13 H 3.358311 4.175492 3.829793 4.869876 3.395146 14 C 2.820473 3.825283 2.436635 3.298847 1.576922 15 H 3.142479 3.983166 2.655661 3.259502 2.152065 16 H 3.826141 4.866344 3.358983 4.176335 2.133668 6 7 8 9 10 6 H 0.000000 7 H 1.793066 0.000000 8 C 3.847578 2.705481 0.000000 9 H 4.923966 3.755944 1.090720 0.000000 10 H 3.756078 2.212144 1.096967 1.793075 0.000000 11 C 3.558134 2.829964 1.576626 2.278400 2.155700 12 H 4.109374 3.726988 2.151806 2.542602 3.033470 13 H 4.345529 3.385253 2.133409 2.543757 2.423563 14 C 2.278209 2.155989 2.582933 3.556656 2.827286 15 H 2.542335 3.033691 3.236578 4.108343 3.725062 16 H 2.543436 2.423773 3.392284 4.343537 3.381513 11 12 13 14 15 11 C 0.000000 12 H 1.098930 0.000000 13 H 1.093382 1.790382 0.000000 14 C 1.515930 2.101508 2.239816 0.000000 15 H 2.100961 2.115891 2.921626 1.098927 0.000000 16 H 2.238861 2.921685 2.519328 1.093408 1.790371 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 0.650247 -1.252015 -0.218389 2 1 0 1.211006 -2.057834 -0.679497 3 6 0 -0.688411 -1.233807 -0.219071 4 1 0 -1.273627 -2.022187 -0.679476 5 6 0 -1.383755 -0.074733 0.431838 6 1 0 -2.465047 -0.175004 0.329870 7 1 0 -1.107020 -0.037963 1.492656 8 6 0 1.380706 -0.114953 0.432035 9 1 0 2.458360 -0.249219 0.330527 10 1 0 1.104905 -0.069043 1.492772 11 6 0 0.776266 1.180601 -0.232751 12 1 0 1.075677 1.139710 -1.289315 13 1 0 1.290759 2.009658 0.260652 14 6 0 -0.739509 1.202257 -0.232185 15 1 0 -1.039978 1.171323 -1.288785 16 1 0 -1.228299 2.046455 0.261734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7293944 4.6067514 2.7396289 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9698270501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003959 -0.000056 -0.002395 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.708077324092E-02 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0003 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 -0.004094236 0.005227655 -0.009353658 2 1 0.003315162 0.006150105 0.006016063 3 6 -0.005675823 0.002246951 -0.010795494 4 1 -0.004023065 -0.006456556 0.005042231 5 6 0.044811503 0.020719621 0.015250605 6 1 -0.000483011 -0.016102436 -0.004614822 7 1 -0.013314289 0.007699591 -0.008994663 8 6 0.003096566 -0.050692695 0.009219270 9 1 0.014032744 0.008841952 -0.002508710 10 1 -0.012613395 0.008904849 -0.008903169 11 6 -0.023550669 0.026009176 0.019018462 12 1 0.017036530 -0.000023480 0.005081042 13 1 0.002954872 -0.003615522 -0.017876004 14 6 -0.035364970 0.005111983 0.017037281 15 1 0.008052083 -0.015402566 0.003809309 16 1 0.005819997 0.001381372 -0.017427743 ------------------------------------------------------------------- Cartesian Forces: Max 0.050692695 RMS 0.015450669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021238598 RMS 0.007238971 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-02 DEPred=-3.38D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.7009D-01 Trust test= 9.77D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00650 0.01023 0.01078 0.01459 Eigenvalues --- 0.02752 0.03055 0.03804 0.04679 0.04824 Eigenvalues --- 0.05135 0.06013 0.06513 0.07308 0.08021 Eigenvalues --- 0.08178 0.08214 0.08441 0.08936 0.10946 Eigenvalues --- 0.11797 0.15964 0.15999 0.18044 0.19637 Eigenvalues --- 0.19920 0.21487 0.22113 0.26883 0.26916 Eigenvalues --- 0.32797 0.36241 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37716 0.55399 RFO step: Lambda=-1.26767780D-02 EMin= 2.93051065D-03 Quartic linear search produced a step of 0.67502. Iteration 1 RMS(Cart)= 0.06656957 RMS(Int)= 0.00343400 Iteration 2 RMS(Cart)= 0.00362994 RMS(Int)= 0.00161736 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00161735 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 0.00858 0.01866 0.00966 0.02832 2.07796 R2 2.52993 0.00189 -0.02094 0.03835 0.01906 2.54899 R3 2.83429 -0.00702 -0.05122 0.04417 -0.00631 2.82799 R4 2.04928 0.00856 0.01841 0.00994 0.02835 2.07763 R5 2.83499 -0.00709 -0.05075 0.04337 -0.00663 2.82836 R6 2.06114 0.01396 0.02642 0.02146 0.04788 2.10902 R7 2.07291 0.01698 0.03436 0.02289 0.05725 2.13015 R8 2.97995 -0.02124 -0.08346 -0.01960 -0.10371 2.87624 R9 2.06116 0.01397 0.02643 0.02148 0.04791 2.10907 R10 2.07297 0.01699 0.03440 0.02285 0.05724 2.13021 R11 2.97939 -0.02102 -0.08243 -0.01905 -0.10212 2.87727 R12 2.07668 0.01648 0.03690 0.01704 0.05394 2.13062 R13 2.06619 0.01455 0.02983 0.01903 0.04885 2.11505 R14 2.86469 -0.00106 -0.03070 0.03369 0.00134 2.86603 R15 2.07667 0.01650 0.03690 0.01711 0.05401 2.13068 R16 2.06624 0.01457 0.02986 0.01907 0.04893 2.11517 A1 2.12568 0.00721 0.02246 0.01285 0.03562 2.16130 A2 2.08956 0.00030 -0.00192 -0.00773 -0.00939 2.08017 A3 2.06791 -0.00753 -0.02055 -0.00541 -0.02735 2.04055 A4 2.12932 0.00669 0.02090 0.01118 0.03238 2.16170 A5 2.06433 -0.00692 -0.01896 -0.00335 -0.02369 2.04064 A6 2.08951 0.00021 -0.00196 -0.00811 -0.00981 2.07970 A7 1.92613 0.00098 0.01046 0.02187 0.03723 1.96337 A8 1.90557 -0.00344 -0.00341 -0.01240 -0.01949 1.88609 A9 1.82719 0.01201 0.02430 0.06948 0.09285 1.92005 A10 1.92154 0.00126 0.00736 -0.03911 -0.03316 1.88838 A11 2.02651 -0.01107 -0.04380 -0.05340 -0.09967 1.92684 A12 1.85148 0.00070 0.00687 0.01863 0.02485 1.87633 A13 1.92571 0.00093 0.01018 0.02252 0.03761 1.96332 A14 1.90564 -0.00338 -0.00337 -0.01220 -0.01923 1.88641 A15 1.82699 0.01201 0.02435 0.06943 0.09287 1.91986 A16 1.92149 0.00126 0.00733 -0.03911 -0.03321 1.88828 A17 2.02717 -0.01102 -0.04354 -0.05382 -0.09987 1.92730 A18 1.85141 0.00064 0.00684 0.01826 0.02445 1.87586 A19 1.84457 0.00077 0.00222 0.02727 0.02903 1.87360 A20 1.82596 0.00881 0.02366 0.04917 0.07219 1.89815 A21 1.97678 -0.00405 -0.01251 0.00795 -0.00546 1.97132 A22 1.91121 -0.00160 0.00039 -0.03336 -0.03487 1.87633 A23 1.84764 0.00534 0.02169 0.01184 0.03212 1.87976 A24 2.04823 -0.00867 -0.03271 -0.05723 -0.08796 1.96027 A25 1.97914 -0.00437 -0.01335 0.00657 -0.00770 1.97145 A26 1.84457 0.00087 0.00221 0.02753 0.02932 1.87389 A27 1.82593 0.00881 0.02345 0.04931 0.07203 1.89797 A28 1.84692 0.00538 0.02195 0.01212 0.03277 1.87970 A29 2.04675 -0.00845 -0.03195 -0.05660 -0.08652 1.96023 A30 1.91116 -0.00165 0.00036 -0.03346 -0.03495 1.87621 D1 0.00021 0.00005 0.00014 0.00009 0.00024 0.00045 D2 -3.13290 0.00233 0.00587 0.03879 0.04387 -3.08902 D3 3.13328 -0.00224 -0.00561 -0.03870 -0.04356 3.08972 D4 0.00018 0.00005 0.00012 0.00000 0.00008 0.00025 D5 0.02082 0.00247 0.01536 0.03784 0.05171 0.07252 D6 -2.09318 0.00250 0.00213 0.07994 0.08211 -2.01107 D7 2.21394 -0.00266 -0.01595 0.03025 0.01492 2.22886 D8 -3.11244 0.00467 0.02099 0.07570 0.09314 -3.01929 D9 1.05675 0.00469 0.00776 0.11780 0.12355 1.18030 D10 -0.91932 -0.00047 -0.01032 0.06811 0.05636 -0.86296 D11 3.11072 -0.00461 -0.02084 -0.07470 -0.09204 3.01868 D12 -1.05819 -0.00465 -0.00742 -0.11736 -0.12279 -1.18098 D13 0.91803 0.00056 0.01066 -0.06731 -0.05526 0.86277 D14 -0.02258 -0.00241 -0.01524 -0.03701 -0.05077 -0.07335 D15 2.09170 -0.00244 -0.00182 -0.07967 -0.08152 2.01018 D16 -2.21527 0.00276 0.01625 -0.02961 -0.01399 -2.22926 D17 -0.86574 -0.00286 -0.01529 0.05430 0.03922 -0.82652 D18 1.14961 0.00190 0.00576 0.08918 0.09348 1.24309 D19 -3.11652 0.00426 0.01692 0.08481 0.10152 -3.01500 D20 -2.99399 -0.00620 -0.02071 0.00780 -0.00961 -3.00360 D21 -0.97864 -0.00145 0.00035 0.04269 0.04465 -0.93399 D22 1.03841 0.00091 0.01151 0.03831 0.05269 1.09110 D23 1.14853 -0.00110 -0.00601 0.07913 0.07477 1.22330 D24 -3.11931 0.00365 0.01504 0.11402 0.12903 -2.99028 D25 -1.10226 0.00601 0.02621 0.10965 0.13707 -0.96518 D26 -1.14937 -0.00185 -0.00551 -0.08927 -0.09335 -1.24272 D27 3.11670 -0.00422 -0.01680 -0.08484 -0.10141 3.01529 D28 0.86561 0.00296 0.01562 -0.05428 -0.03891 0.82670 D29 0.97860 0.00148 -0.00026 -0.04220 -0.04411 0.93449 D30 -1.03852 -0.00090 -0.01155 -0.03777 -0.05217 -1.09068 D31 2.99358 0.00628 0.02088 -0.00721 0.01033 3.00391 D32 3.11959 -0.00364 -0.01485 -0.11413 -0.12896 2.99064 D33 1.10248 -0.00602 -0.02614 -0.10970 -0.13701 0.96547 D34 -1.14861 0.00117 0.00629 -0.07914 -0.07452 -1.22313 D35 -0.00052 0.00006 0.00021 0.00035 0.00049 -0.00003 D36 -2.01448 -0.00202 -0.00925 -0.04372 -0.05178 -2.06626 D37 2.13171 0.00149 -0.00645 0.02795 0.02271 2.15442 D38 2.01263 0.00215 0.00987 0.04457 0.05317 2.06580 D39 -0.00132 0.00007 0.00040 0.00050 0.00089 -0.00043 D40 -2.13832 0.00358 0.00321 0.07217 0.07538 -2.06294 D41 -2.13194 -0.00148 0.00634 -0.02786 -0.02272 -2.15466 D42 2.13729 -0.00356 -0.00312 -0.07193 -0.07499 2.06230 D43 0.00030 -0.00005 -0.00031 -0.00026 -0.00050 -0.00021 Item Value Threshold Converged? Maximum Force 0.021239 0.000450 NO RMS Force 0.007239 0.000300 NO Maximum Displacement 0.221008 0.001800 NO RMS Displacement 0.066017 0.001200 NO Predicted change in Energy=-1.708086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087759 1.565726 -0.637493 2 1 0 -4.880444 2.074886 0.314831 3 6 0 -5.764610 0.403116 -0.735733 4 1 0 -6.172171 -0.143137 0.126968 5 6 0 -5.898706 -0.189416 -2.103592 6 1 0 -6.358729 -1.206077 -2.085269 7 1 0 -6.563037 0.486593 -2.713772 8 6 0 -4.542210 2.141305 -1.906592 9 1 0 -3.892947 3.031210 -1.727311 10 1 0 -5.412124 2.463648 -2.546949 11 6 0 -3.778475 1.072858 -2.676919 12 1 0 -2.824901 0.867658 -2.111420 13 1 0 -3.494222 1.484933 -3.677958 14 6 0 -4.539597 -0.234319 -2.787269 15 1 0 -3.929842 -1.030553 -2.272023 16 1 0 -4.682064 -0.554681 -3.850239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099610 0.000000 3 C 1.348866 2.163388 0.000000 4 H 2.163461 2.573612 1.099432 0.000000 5 C 2.426439 3.465933 1.496702 2.247737 0.000000 6 H 3.375547 4.325567 2.182597 2.461430 1.116045 7 H 2.766209 3.811329 2.134736 2.935837 1.127229 8 C 1.496505 2.248007 2.426206 3.465662 2.703914 9 H 2.182412 2.461717 3.375385 4.325470 3.812754 10 H 2.134830 2.936598 2.765961 3.810883 2.733510 11 C 2.473136 3.342000 2.856832 3.882036 2.533263 12 H 2.789316 3.401375 3.278750 4.151662 3.250499 13 H 3.433703 4.267555 3.870617 4.929451 3.326201 14 C 2.856953 3.882219 2.473010 3.341614 1.522040 15 H 3.279197 4.152013 2.789619 3.401574 2.147628 16 H 3.870718 4.929684 3.433575 4.267079 2.159725 6 7 8 9 10 6 H 0.000000 7 H 1.817111 0.000000 8 C 3.812694 2.733744 0.000000 9 H 4.915569 3.818057 1.116071 0.000000 10 H 3.817864 2.293725 1.127259 1.817095 0.000000 11 C 3.493037 2.845848 1.522587 2.179450 2.149418 12 H 4.097439 3.805483 2.147854 2.443199 3.070927 13 H 4.240707 3.368080 2.160287 2.520909 2.432162 14 C 2.178614 2.149285 2.533611 3.493615 2.845712 15 H 2.442372 3.070928 3.251033 4.098292 3.805547 16 H 2.520049 2.431845 3.326509 4.241243 3.367768 11 12 13 14 15 11 C 0.000000 12 H 1.127474 0.000000 13 H 1.119234 1.811922 0.000000 14 C 1.516640 2.147395 2.200446 0.000000 15 H 2.147369 2.202247 2.914462 1.127506 0.000000 16 H 2.200463 2.914720 2.366574 1.119301 1.811922 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 0.702130 -1.269926 -0.190217 2 1 0 1.331528 -2.059322 -0.625942 3 6 0 -0.646422 -1.299040 -0.190131 4 1 0 -1.241487 -2.114721 -0.625231 5 6 0 -1.349856 -0.109199 0.383955 6 1 0 -2.454950 -0.153279 0.234353 7 1 0 -1.145428 -0.083358 1.492191 8 6 0 1.353434 -0.051090 0.384037 9 1 0 2.459485 -0.047657 0.234854 10 1 0 1.147760 -0.033699 1.492238 11 6 0 0.732406 1.202889 -0.216073 12 1 0 1.073852 1.266894 -1.288694 13 1 0 1.138128 2.097497 0.320352 14 6 0 -0.783877 1.170012 -0.215958 15 1 0 -1.127888 1.219615 -1.288556 16 1 0 -1.227889 2.046154 0.320759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7462154 4.6549686 2.7153625 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7600477249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.001411 -0.000025 -0.018275 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.765297429587E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9996 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 -0.000707951 -0.007204403 -0.004509122 2 1 -0.002019782 -0.000041536 -0.003547637 3 6 0.006202494 0.004626459 -0.003678459 4 1 -0.000719396 0.002173378 -0.003241406 5 6 -0.000620366 0.006554703 0.004512796 6 1 0.000250195 -0.000696815 0.001730716 7 1 -0.002396974 -0.002583250 0.000852007 8 6 -0.006108733 -0.003368488 0.003406124 9 1 0.000621249 -0.000155646 0.001743230 10 1 0.000988092 0.003217321 0.001374095 11 6 0.004587231 0.001618201 0.005138115 12 1 -0.000037967 0.001364901 -0.003387447 13 1 -0.001446170 -0.002540559 -0.000832343 14 6 0.000794325 -0.005361414 0.004348980 15 1 -0.000957744 -0.000198002 -0.003516150 16 1 0.001571495 0.002595149 -0.000393499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204403 RMS 0.003160622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009338143 RMS 0.001939751 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.47D-02 DEPred=-1.71D-02 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 8.4853D-01 1.7800D+00 Trust test= 8.63D-01 RLast= 5.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00596 0.00945 0.01115 0.01512 Eigenvalues --- 0.02750 0.03031 0.03726 0.04609 0.04835 Eigenvalues --- 0.05181 0.05930 0.06039 0.07393 0.07940 Eigenvalues --- 0.08341 0.08775 0.08778 0.09779 0.11443 Eigenvalues --- 0.11940 0.15931 0.15954 0.18104 0.19868 Eigenvalues --- 0.21326 0.21475 0.22897 0.26900 0.27098 Eigenvalues --- 0.33645 0.35817 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37279 Eigenvalues --- 0.38648 0.55612 RFO step: Lambda=-3.96196971D-03 EMin= 2.88845695D-03 Quartic linear search produced a step of 0.06735. Iteration 1 RMS(Cart)= 0.05707015 RMS(Int)= 0.00174825 Iteration 2 RMS(Cart)= 0.00194214 RMS(Int)= 0.00025189 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00025188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.00347 0.00191 -0.00990 -0.00800 2.06997 R2 2.54899 -0.00934 0.00128 -0.02044 -0.01896 2.53003 R3 2.82799 -0.00727 -0.00042 -0.02819 -0.02852 2.79947 R4 2.07763 -0.00336 0.00191 -0.00959 -0.00768 2.06995 R5 2.82836 -0.00738 -0.00045 -0.02862 -0.02897 2.79938 R6 2.10902 0.00056 0.00322 0.00096 0.00418 2.11320 R7 2.13015 -0.00060 0.00386 -0.00231 0.00154 2.13170 R8 2.87624 0.00157 -0.00699 0.01096 0.00389 2.88013 R9 2.10907 0.00052 0.00323 0.00084 0.00407 2.11314 R10 2.13021 -0.00062 0.00386 -0.00238 0.00147 2.13168 R11 2.87727 0.00121 -0.00688 0.00908 0.00213 2.87940 R12 2.13062 -0.00198 0.00363 -0.00602 -0.00239 2.12823 R13 2.11505 -0.00056 0.00329 -0.00210 0.00119 2.11624 R14 2.86603 0.00110 0.00009 0.00682 0.00671 2.87274 R15 2.13068 -0.00198 0.00364 -0.00604 -0.00240 2.12828 R16 2.11517 -0.00057 0.00330 -0.00213 0.00117 2.11634 A1 2.16130 -0.00032 0.00240 -0.00645 -0.00434 2.15696 A2 2.08017 -0.00174 -0.00063 -0.01463 -0.01555 2.06462 A3 2.04055 0.00211 -0.00184 0.02351 0.02105 2.06161 A4 2.16170 -0.00033 0.00218 -0.00651 -0.00462 2.15708 A5 2.04064 0.00206 -0.00160 0.02318 0.02097 2.06160 A6 2.07970 -0.00167 -0.00066 -0.01425 -0.01520 2.06450 A7 1.96337 0.00023 0.00251 -0.02066 -0.01775 1.94562 A8 1.88609 -0.00079 -0.00131 0.00413 0.00219 1.88828 A9 1.92005 -0.00111 0.00625 0.00612 0.01186 1.93191 A10 1.88838 -0.00092 -0.00223 -0.01011 -0.01241 1.87597 A11 1.92684 0.00016 -0.00671 -0.00229 -0.00898 1.91786 A12 1.87633 0.00253 0.00167 0.02481 0.02633 1.90266 A13 1.96332 0.00026 0.00253 -0.02050 -0.01757 1.94575 A14 1.88641 -0.00082 -0.00130 0.00405 0.00212 1.88853 A15 1.91986 -0.00107 0.00625 0.00633 0.01208 1.93194 A16 1.88828 -0.00091 -0.00224 -0.00998 -0.01228 1.87600 A17 1.92730 0.00008 -0.00673 -0.00293 -0.00963 1.91766 A18 1.87586 0.00256 0.00165 0.02506 0.02655 1.90241 A19 1.87360 0.00114 0.00196 0.01913 0.02077 1.89437 A20 1.89815 0.00161 0.00486 -0.00228 0.00267 1.90082 A21 1.97132 -0.00143 -0.00037 0.01072 0.00955 1.98086 A22 1.87633 -0.00067 -0.00235 -0.00906 -0.01154 1.86479 A23 1.87976 0.00044 0.00216 0.01468 0.01642 1.89618 A24 1.96027 -0.00098 -0.00592 -0.03163 -0.03720 1.92307 A25 1.97145 -0.00145 -0.00052 0.01077 0.00945 1.98090 A26 1.87389 0.00113 0.00197 0.01899 0.02066 1.89455 A27 1.89797 0.00164 0.00485 -0.00194 0.00300 1.90096 A28 1.87970 0.00045 0.00221 0.01454 0.01633 1.89603 A29 1.96023 -0.00100 -0.00583 -0.03172 -0.03719 1.92304 A30 1.87621 -0.00068 -0.00235 -0.00912 -0.01161 1.86461 D1 0.00045 -0.00002 0.00002 -0.00031 -0.00030 0.00015 D2 -3.08902 -0.00127 0.00296 -0.05456 -0.05180 -3.14082 D3 3.08972 0.00123 -0.00293 0.05413 0.05139 3.14111 D4 0.00025 -0.00002 0.00001 -0.00012 -0.00011 0.00014 D5 0.07252 0.00046 0.00348 0.10846 0.11185 0.18437 D6 -2.01107 0.00197 0.00553 0.13064 0.13606 -1.87501 D7 2.22886 -0.00004 0.00101 0.09476 0.09577 2.32464 D8 -3.01929 -0.00076 0.00627 0.05648 0.06267 -2.95663 D9 1.18030 0.00075 0.00832 0.07866 0.08688 1.26718 D10 -0.86296 -0.00126 0.00380 0.04278 0.04660 -0.81636 D11 3.01868 0.00078 -0.00620 -0.05633 -0.06244 2.95624 D12 -1.18098 -0.00075 -0.00827 -0.07870 -0.08686 -1.26784 D13 0.86277 0.00122 -0.00372 -0.04318 -0.04692 0.81584 D14 -0.07335 -0.00045 -0.00342 -0.10809 -0.11141 -0.18476 D15 2.01018 -0.00197 -0.00549 -0.13046 -0.13583 1.87435 D16 -2.22926 0.00000 -0.00094 -0.09495 -0.09590 -2.32516 D17 -0.82652 0.00065 0.00264 0.04804 0.05057 -0.77594 D18 1.24309 0.00110 0.00630 0.08470 0.09090 1.33399 D19 -3.01500 0.00174 0.00684 0.08307 0.08988 -2.92512 D20 -3.00360 0.00103 -0.00065 0.07170 0.07118 -2.93242 D21 -0.93399 0.00147 0.00301 0.10836 0.11151 -0.82248 D22 1.09110 0.00212 0.00355 0.10673 0.11049 1.20159 D23 1.22330 0.00056 0.00504 0.07055 0.07575 1.29905 D24 -2.99028 0.00100 0.00869 0.10722 0.11607 -2.87420 D25 -0.96518 0.00165 0.00923 0.10558 0.11506 -0.85013 D26 -1.24272 -0.00111 -0.00629 -0.08461 -0.09080 -1.33353 D27 3.01529 -0.00174 -0.00683 -0.08294 -0.08974 2.92555 D28 0.82670 -0.00066 -0.00262 -0.04773 -0.05024 0.77645 D29 0.93449 -0.00147 -0.00297 -0.10838 -0.11148 0.82301 D30 -1.09068 -0.00211 -0.00351 -0.10671 -0.11042 -1.20111 D31 3.00391 -0.00103 0.00070 -0.07149 -0.07093 2.93299 D32 2.99064 -0.00101 -0.00869 -0.10728 -0.11614 2.87450 D33 0.96547 -0.00165 -0.00923 -0.10561 -0.11508 0.85039 D34 -1.22313 -0.00057 -0.00502 -0.07040 -0.07558 -1.29871 D35 -0.00003 -0.00001 0.00003 -0.00028 -0.00025 -0.00028 D36 -2.06626 -0.00085 -0.00349 -0.03964 -0.04312 -2.10938 D37 2.15442 0.00028 0.00153 -0.01925 -0.01769 2.13673 D38 2.06580 0.00084 0.00358 0.03931 0.04287 2.10868 D39 -0.00043 0.00000 0.00006 -0.00006 0.00000 -0.00043 D40 -2.06294 0.00113 0.00508 0.02033 0.02544 -2.03750 D41 -2.15466 -0.00029 -0.00153 0.01912 0.01755 -2.13711 D42 2.06230 -0.00112 -0.00505 -0.02025 -0.02532 2.03698 D43 -0.00021 0.00001 -0.00003 0.00015 0.00011 -0.00009 Item Value Threshold Converged? Maximum Force 0.009338 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.176757 0.001800 NO RMS Displacement 0.056905 0.001200 NO Predicted change in Energy=-2.643214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.101571 1.568894 -0.651086 2 1 0 -4.960984 2.110569 0.290549 3 6 0 -5.773480 0.414977 -0.748503 4 1 0 -6.241234 -0.087851 0.104844 5 6 0 -5.888938 -0.215150 -2.084193 6 1 0 -6.298000 -1.253471 -2.013046 7 1 0 -6.613155 0.393058 -2.699074 8 6 0 -4.516344 2.142459 -1.885235 9 1 0 -3.826583 2.991940 -1.654940 10 1 0 -5.356952 2.550192 -2.517376 11 6 0 -3.774290 1.072659 -2.676808 12 1 0 -2.787666 0.873245 -2.171680 13 1 0 -3.541746 1.471883 -3.696926 14 6 0 -4.537085 -0.237620 -2.787665 15 1 0 -3.911429 -1.057631 -2.335402 16 1 0 -4.692380 -0.504404 -3.864200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095379 0.000000 3 C 1.338833 2.148211 0.000000 4 H 2.148271 2.550800 1.095369 0.000000 5 C 2.420032 3.451010 1.481371 2.220856 0.000000 6 H 3.354418 4.290796 2.158219 2.418130 1.118259 7 H 2.803878 3.823266 2.123738 2.869069 1.128045 8 C 1.481415 2.220982 2.420071 3.451079 2.735310 9 H 2.158327 2.418390 3.354515 4.290979 3.837055 10 H 2.123959 2.869582 2.803846 3.823253 2.849171 11 C 2.472139 3.360165 2.854411 3.894892 2.545855 12 H 2.854870 3.509538 3.339240 4.246575 3.287878 13 H 3.423391 4.280434 3.845892 4.916652 3.310030 14 C 2.854313 3.894751 2.472395 3.360531 1.524101 15 H 3.339459 4.246726 2.855531 3.510452 2.164121 16 H 3.845789 4.916520 3.423683 4.280862 2.164219 6 7 8 9 10 6 H 0.000000 7 H 1.811356 0.000000 8 C 3.837053 2.849448 0.000000 9 H 4.925409 3.950872 1.118224 0.000000 10 H 3.950667 2.502856 1.128039 1.811344 0.000000 11 C 3.495793 2.919162 1.523713 2.174992 2.171023 12 H 4.107375 3.891412 2.163627 2.415624 3.087538 13 H 4.226102 3.404868 2.163732 2.561525 2.418484 14 C 2.175502 2.171559 2.545503 3.495417 2.918413 15 H 2.416193 3.088054 3.287727 4.107220 3.890892 16 H 2.562399 2.419159 3.309558 4.225501 3.403843 11 12 13 14 15 11 C 0.000000 12 H 1.126210 0.000000 13 H 1.119865 1.803713 0.000000 14 C 1.520189 2.161926 2.177121 0.000000 15 H 2.161828 2.240074 2.896352 1.126235 0.000000 16 H 2.177135 2.896632 2.292956 1.119918 1.803654 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 0.658493 -1.284288 -0.187564 2 1 0 1.257409 -2.118770 -0.568082 3 6 0 -0.680293 -1.273008 -0.187543 4 1 0 -1.293300 -2.097262 -0.567884 5 6 0 -1.368478 -0.079252 0.356337 6 1 0 -2.463723 -0.100221 0.131609 7 1 0 -1.252513 -0.086618 1.478381 8 6 0 1.366734 -0.102341 0.356483 9 1 0 2.461511 -0.141793 0.132137 10 1 0 1.250258 -0.107296 1.478482 11 6 0 0.770323 1.185296 -0.198483 12 1 0 1.131489 1.320254 -1.256639 13 1 0 1.164208 2.051602 0.391827 14 6 0 -0.749809 1.198386 -0.198438 15 1 0 -1.108498 1.340004 -1.256594 16 1 0 -1.128663 2.071343 0.392013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7333899 4.6777768 2.6886161 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6751856350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.005807 -0.000005 0.015062 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.100461280859E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.000747582 0.000438737 0.002968891 2 1 -0.000199588 0.000678084 0.000918315 3 6 -0.000929209 0.000062944 0.002933904 4 1 -0.000745584 -0.000268004 0.000855526 5 6 0.000850638 -0.001219579 -0.004760150 6 1 0.000273264 -0.000988881 0.000287893 7 1 0.000708313 -0.001788273 0.000137919 8 6 0.001706115 0.000591669 -0.004489971 9 1 0.000965313 0.000252024 0.000423884 10 1 0.001851564 0.000262547 0.000342674 11 6 0.000819068 0.000231625 0.001844917 12 1 -0.001919755 0.000971165 -0.001184897 13 1 -0.000538536 -0.000042359 -0.000520370 14 6 -0.000114869 -0.001097248 0.001800541 15 1 -0.001756303 0.001347265 -0.001139649 16 1 -0.000222849 0.000568281 -0.000419428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760150 RMS 0.001454931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004708638 RMS 0.001033568 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-03 DEPred=-2.64D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 1.4270D+00 1.6198D+00 Trust test= 9.05D-01 RLast= 5.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00511 0.00937 0.01065 0.01506 Eigenvalues --- 0.02750 0.03058 0.03703 0.04605 0.04774 Eigenvalues --- 0.05152 0.05798 0.05892 0.07539 0.08111 Eigenvalues --- 0.08405 0.08924 0.09101 0.09838 0.11533 Eigenvalues --- 0.12056 0.15945 0.16000 0.18381 0.20086 Eigenvalues --- 0.21285 0.21469 0.23668 0.26979 0.28196 Eigenvalues --- 0.34578 0.36025 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38099 Eigenvalues --- 0.39261 0.59590 RFO step: Lambda=-1.19015921D-03 EMin= 2.83520718D-03 Quartic linear search produced a step of 0.24021. Iteration 1 RMS(Cart)= 0.05245160 RMS(Int)= 0.00137153 Iteration 2 RMS(Cart)= 0.00168080 RMS(Int)= 0.00029941 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00029941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06997 0.00110 -0.00192 0.00437 0.00244 2.07241 R2 2.53003 0.00316 -0.00455 0.00507 0.00048 2.53051 R3 2.79947 0.00465 -0.00685 0.01547 0.00859 2.80806 R4 2.06995 0.00111 -0.00184 0.00435 0.00250 2.07245 R5 2.79938 0.00471 -0.00696 0.01580 0.00883 2.80821 R6 2.11320 0.00084 0.00100 0.00275 0.00376 2.11696 R7 2.13170 -0.00149 0.00037 -0.00417 -0.00380 2.12790 R8 2.88013 -0.00168 0.00094 -0.01450 -0.01355 2.86658 R9 2.11314 0.00087 0.00098 0.00288 0.00385 2.11699 R10 2.13168 -0.00148 0.00035 -0.00410 -0.00375 2.12793 R11 2.87940 -0.00139 0.00051 -0.01257 -0.01204 2.86736 R12 2.12823 -0.00239 -0.00057 -0.00632 -0.00690 2.12133 R13 2.11624 0.00035 0.00029 0.00168 0.00196 2.11820 R14 2.87274 0.00075 0.00161 -0.00282 -0.00117 2.87157 R15 2.12828 -0.00241 -0.00058 -0.00642 -0.00700 2.12128 R16 2.11634 0.00030 0.00028 0.00152 0.00180 2.11814 A1 2.15696 0.00015 -0.00104 -0.00714 -0.00779 2.14917 A2 2.06462 0.00030 -0.00374 -0.00584 -0.00918 2.05544 A3 2.06161 -0.00045 0.00506 0.01298 0.01695 2.07855 A4 2.15708 0.00013 -0.00111 -0.00731 -0.00803 2.14905 A5 2.06160 -0.00043 0.00504 0.01309 0.01705 2.07865 A6 2.06450 0.00030 -0.00365 -0.00578 -0.00905 2.05545 A7 1.94562 0.00012 -0.00426 -0.00474 -0.00864 1.93698 A8 1.88828 0.00046 0.00053 0.00734 0.00785 1.89613 A9 1.93191 -0.00002 0.00285 0.01123 0.01318 1.94509 A10 1.87597 -0.00008 -0.00298 -0.00065 -0.00372 1.87224 A11 1.91786 0.00020 -0.00216 -0.00724 -0.00903 1.90884 A12 1.90266 -0.00069 0.00632 -0.00616 0.00013 1.90279 A13 1.94575 0.00010 -0.00422 -0.00503 -0.00887 1.93688 A14 1.88853 0.00045 0.00051 0.00688 0.00737 1.89590 A15 1.93194 -0.00006 0.00290 0.01105 0.01303 1.94497 A16 1.87600 -0.00010 -0.00295 -0.00074 -0.00379 1.87221 A17 1.91766 0.00027 -0.00231 -0.00667 -0.00861 1.90905 A18 1.90241 -0.00067 0.00638 -0.00570 0.00065 1.90306 A19 1.89437 -0.00051 0.00499 -0.00798 -0.00296 1.89141 A20 1.90082 -0.00034 0.00064 -0.00821 -0.00725 1.89357 A21 1.98086 0.00109 0.00229 0.01850 0.01984 2.00071 A22 1.86479 0.00024 -0.00277 0.00134 -0.00156 1.86323 A23 1.89618 -0.00018 0.00394 -0.00052 0.00342 1.89960 A24 1.92307 -0.00036 -0.00894 -0.00409 -0.01262 1.91045 A25 1.98090 0.00113 0.00227 0.01853 0.01984 2.00073 A26 1.89455 -0.00054 0.00496 -0.00833 -0.00335 1.89120 A27 1.90096 -0.00038 0.00072 -0.00862 -0.00757 1.89339 A28 1.89603 -0.00017 0.00392 -0.00017 0.00376 1.89979 A29 1.92304 -0.00035 -0.00893 -0.00394 -0.01248 1.91056 A30 1.86461 0.00025 -0.00279 0.00160 -0.00132 1.86329 D1 0.00015 0.00001 -0.00007 0.00006 -0.00002 0.00013 D2 -3.14082 0.00053 -0.01244 0.00333 -0.00907 3.13330 D3 3.14111 -0.00051 0.01234 -0.00365 0.00863 -3.13344 D4 0.00014 0.00001 -0.00003 -0.00038 -0.00042 -0.00028 D5 0.18437 0.00036 0.02687 0.05496 0.08188 0.26625 D6 -1.87501 0.00015 0.03268 0.05452 0.08713 -1.78788 D7 2.32464 0.00073 0.02301 0.05071 0.07378 2.39842 D8 -2.95663 0.00085 0.01505 0.05847 0.07370 -2.88293 D9 1.26718 0.00064 0.02087 0.05804 0.07895 1.34613 D10 -0.81636 0.00122 0.01119 0.05422 0.06560 -0.75076 D11 2.95624 -0.00086 -0.01500 -0.05781 -0.07299 2.88326 D12 -1.26784 -0.00061 -0.02086 -0.05681 -0.07772 -1.34556 D13 0.81584 -0.00118 -0.01127 -0.05316 -0.06463 0.75122 D14 -0.18476 -0.00036 -0.02676 -0.05472 -0.08155 -0.26631 D15 1.87435 -0.00011 -0.03263 -0.05372 -0.08629 1.78806 D16 -2.32516 -0.00069 -0.02304 -0.05007 -0.07319 -2.39835 D17 -0.77594 0.00040 0.01215 0.04834 0.06062 -0.71532 D18 1.33399 0.00054 0.02183 0.05429 0.07615 1.41014 D19 -2.92512 0.00035 0.02159 0.04699 0.06875 -2.85638 D20 -2.93242 0.00013 0.01710 0.05169 0.06890 -2.86352 D21 -0.82248 0.00027 0.02679 0.05764 0.08443 -0.73806 D22 1.20159 0.00007 0.02654 0.05035 0.07702 1.27861 D23 1.29905 0.00052 0.01820 0.06027 0.07848 1.37753 D24 -2.87420 0.00066 0.02788 0.06622 0.09400 -2.78020 D25 -0.85013 0.00046 0.02764 0.05893 0.08660 -0.76353 D26 -1.33353 -0.00053 -0.02181 -0.05442 -0.07627 -1.40979 D27 2.92555 -0.00036 -0.02156 -0.04724 -0.06896 2.85659 D28 0.77645 -0.00040 -0.01207 -0.04868 -0.06089 0.71556 D29 0.82301 -0.00027 -0.02678 -0.05787 -0.08466 0.73835 D30 -1.20111 -0.00009 -0.02653 -0.05069 -0.07735 -1.27845 D31 2.93299 -0.00014 -0.01704 -0.05213 -0.06928 2.86370 D32 2.87450 -0.00062 -0.02790 -0.06597 -0.09377 2.78073 D33 0.85039 -0.00045 -0.02764 -0.05879 -0.08646 0.76393 D34 -1.29871 -0.00050 -0.01816 -0.06023 -0.07840 -1.37710 D35 -0.00028 0.00000 -0.00006 0.00012 0.00006 -0.00022 D36 -2.10938 0.00007 -0.01036 -0.00126 -0.01161 -2.12099 D37 2.13673 0.00006 -0.00425 -0.00087 -0.00520 2.13153 D38 2.10868 -0.00005 0.01030 0.00169 0.01198 2.12065 D39 -0.00043 0.00002 0.00000 0.00031 0.00031 -0.00012 D40 -2.03750 0.00000 0.00611 0.00070 0.00672 -2.03078 D41 -2.13711 -0.00007 0.00422 0.00070 0.00500 -2.13211 D42 2.03698 0.00000 -0.00608 -0.00068 -0.00667 2.03031 D43 -0.00009 -0.00001 0.00003 -0.00029 -0.00026 -0.00035 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.200995 0.001800 NO RMS Displacement 0.052227 0.001200 NO Predicted change in Energy=-7.321244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.122191 1.581546 -0.655514 2 1 0 -5.023256 2.140166 0.283020 3 6 0 -5.793839 0.427190 -0.753003 4 1 0 -6.296367 -0.047650 0.098306 5 6 0 -5.880039 -0.249476 -2.073234 6 1 0 -6.227073 -1.308501 -1.959274 7 1 0 -6.643926 0.286696 -2.703278 8 6 0 -4.483233 2.150506 -1.870462 9 1 0 -3.747961 2.951042 -1.599341 10 1 0 -5.280385 2.629809 -2.505141 11 6 0 -3.782538 1.077434 -2.682788 12 1 0 -2.782270 0.876050 -2.214759 13 1 0 -3.583555 1.481602 -3.709179 14 6 0 -4.545110 -0.232272 -2.793476 15 1 0 -3.908778 -1.058645 -2.378421 16 1 0 -4.721316 -0.471746 -3.874197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096672 0.000000 3 C 1.339086 2.145094 0.000000 4 H 2.145044 2.538006 1.096693 0.000000 5 C 2.436577 3.463582 1.486041 2.220282 0.000000 6 H 3.357517 4.286066 2.157639 2.414163 1.120247 7 H 2.861058 3.870388 2.132126 2.842791 1.126037 8 C 1.485962 2.220184 2.436436 3.463437 2.784259 9 H 2.157507 2.413955 3.357340 4.285853 3.874745 10 H 2.131900 2.842482 2.860970 3.870264 2.972610 11 C 2.481661 3.385970 2.862206 3.914031 2.555731 12 H 2.899000 3.585931 3.377536 4.307246 3.298941 13 H 3.420856 4.294659 3.838765 4.918832 3.308592 14 C 2.862489 3.914322 2.481481 3.385764 1.516931 15 H 3.378074 4.307867 2.898817 3.585648 2.152617 16 H 3.838831 4.918913 3.420562 4.294348 2.153023 6 7 8 9 10 6 H 0.000000 7 H 1.808856 0.000000 8 C 3.874738 2.972536 0.000000 9 H 4.941584 4.087056 1.120263 0.000000 10 H 4.087110 2.718213 1.126055 1.808863 0.000000 11 C 3.491692 2.968709 1.517343 2.164592 2.164479 12 H 4.087077 3.936798 2.153149 2.369997 3.066034 13 H 4.223154 3.435915 2.153539 2.576373 2.376408 14 C 2.164061 2.163907 2.556054 3.492118 2.969052 15 H 2.369093 3.065372 3.299495 4.087837 3.937264 16 H 2.575731 2.375440 3.308752 4.223489 3.436060 11 12 13 14 15 11 C 0.000000 12 H 1.122560 0.000000 13 H 1.120903 1.800567 0.000000 14 C 1.519572 2.161225 2.168055 0.000000 15 H 2.161344 2.244738 2.886094 1.122533 0.000000 16 H 2.168114 2.886206 2.266561 1.120872 1.800560 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 0.676698 -1.282741 -0.170592 2 1 0 1.280831 -2.130476 -0.515641 3 6 0 -0.662368 -1.289968 -0.170751 4 1 0 -1.257137 -2.144300 -0.515864 5 6 0 -1.391559 -0.094678 0.327128 6 1 0 -2.470052 -0.128518 0.026027 7 1 0 -1.358494 -0.095879 1.452678 8 6 0 1.392658 -0.079512 0.327129 9 1 0 2.471459 -0.101627 0.025982 10 1 0 1.359680 -0.081299 1.452699 11 6 0 0.753088 1.197704 -0.184728 12 1 0 1.114414 1.379245 -1.231928 13 1 0 1.121889 2.054090 0.437374 14 6 0 -0.766461 1.189291 -0.184493 15 1 0 -1.130290 1.366924 -1.231468 16 1 0 -1.144635 2.041264 0.437986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6865722 4.6854740 2.6451175 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4189190675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000483 -0.000046 -0.007022 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108067960153E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 -0.000384249 0.000172671 -0.001232250 2 1 -0.000024450 0.000354088 0.000400943 3 6 -0.000331205 0.000387860 -0.001223719 4 1 -0.000340516 -0.000207216 0.000337494 5 6 -0.001077524 0.000811532 0.001298474 6 1 -0.000167383 -0.000281141 0.000537197 7 1 -0.000047781 -0.000365527 0.000762345 8 6 -0.001199868 0.000236116 0.001088313 9 1 0.000133205 0.000177005 0.000544104 10 1 0.000280241 0.000094989 0.000771567 11 6 0.000686110 -0.001247719 -0.000830194 12 1 0.000147348 -0.000321344 -0.000087498 13 1 0.000166777 0.000123283 -0.000718626 14 6 0.001682941 0.000148201 -0.000798513 15 1 0.000415715 0.000033297 -0.000066508 16 1 0.000060639 -0.000116094 -0.000783130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682941 RMS 0.000646284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597842 RMS 0.000497073 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.61D-04 DEPred=-7.32D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 2.4000D+00 1.2869D+00 Trust test= 1.04D+00 RLast= 4.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00371 0.00927 0.01046 0.01498 Eigenvalues --- 0.02730 0.02964 0.03609 0.04512 0.04745 Eigenvalues --- 0.05097 0.05733 0.05746 0.07716 0.08308 Eigenvalues --- 0.08588 0.09031 0.09379 0.09922 0.11666 Eigenvalues --- 0.12165 0.15946 0.15999 0.18793 0.20344 Eigenvalues --- 0.21440 0.21485 0.25564 0.27090 0.29538 Eigenvalues --- 0.34768 0.36081 0.37053 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38249 Eigenvalues --- 0.40458 0.61041 RFO step: Lambda=-2.84375661D-04 EMin= 2.76356906D-03 Quartic linear search produced a step of 0.32404. Iteration 1 RMS(Cart)= 0.03512765 RMS(Int)= 0.00065672 Iteration 2 RMS(Cart)= 0.00076973 RMS(Int)= 0.00023452 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07241 0.00052 0.00079 0.00244 0.00323 2.07565 R2 2.53051 -0.00025 0.00015 -0.00190 -0.00177 2.52874 R3 2.80806 -0.00080 0.00278 -0.00617 -0.00340 2.80466 R4 2.07245 0.00051 0.00081 0.00238 0.00319 2.07564 R5 2.80821 -0.00089 0.00286 -0.00656 -0.00371 2.80450 R6 2.11696 0.00037 0.00122 0.00205 0.00326 2.12022 R7 2.12790 -0.00057 -0.00123 -0.00106 -0.00229 2.12561 R8 2.86658 0.00260 -0.00439 0.01288 0.00851 2.87509 R9 2.11699 0.00035 0.00125 0.00195 0.00320 2.12019 R10 2.12793 -0.00059 -0.00121 -0.00115 -0.00236 2.12557 R11 2.86736 0.00227 -0.00390 0.01071 0.00682 2.87418 R12 2.12133 0.00015 -0.00223 0.00162 -0.00061 2.12072 R13 2.11820 0.00073 0.00064 0.00346 0.00410 2.12230 R14 2.87157 -0.00021 -0.00038 -0.00269 -0.00304 2.86853 R15 2.12128 0.00019 -0.00227 0.00174 -0.00053 2.12075 R16 2.11814 0.00077 0.00058 0.00359 0.00418 2.12232 A1 2.14917 -0.00001 -0.00253 -0.00246 -0.00461 2.14455 A2 2.05544 -0.00011 -0.00298 -0.00400 -0.00660 2.04884 A3 2.07855 0.00012 0.00549 0.00648 0.01121 2.08977 A4 2.14905 0.00002 -0.00260 -0.00227 -0.00450 2.14455 A5 2.07865 0.00009 0.00552 0.00627 0.01103 2.08968 A6 2.05545 -0.00010 -0.00293 -0.00396 -0.00652 2.04893 A7 1.93698 -0.00041 -0.00280 -0.00738 -0.00991 1.92707 A8 1.89613 -0.00065 0.00255 -0.00632 -0.00374 1.89239 A9 1.94509 0.00069 0.00427 0.01029 0.01385 1.95894 A10 1.87224 0.00002 -0.00121 -0.00138 -0.00270 1.86954 A11 1.90884 0.00014 -0.00292 -0.00027 -0.00287 1.90596 A12 1.90279 0.00018 0.00004 0.00479 0.00488 1.90767 A13 1.93688 -0.00039 -0.00288 -0.00713 -0.00974 1.92713 A14 1.89590 -0.00064 0.00239 -0.00580 -0.00337 1.89253 A15 1.94497 0.00073 0.00422 0.01047 0.01400 1.95897 A16 1.87221 0.00004 -0.00123 -0.00127 -0.00260 1.86961 A17 1.90905 0.00008 -0.00279 -0.00083 -0.00330 1.90575 A18 1.90306 0.00016 0.00021 0.00427 0.00453 1.90759 A19 1.89141 0.00038 -0.00096 0.00060 -0.00018 1.89123 A20 1.89357 0.00019 -0.00235 0.00244 0.00034 1.89391 A21 2.00071 -0.00044 0.00643 0.00309 0.00878 2.00949 A22 1.86323 -0.00008 -0.00051 -0.00041 -0.00105 1.86218 A23 1.89960 -0.00031 0.00111 -0.00568 -0.00444 1.89516 A24 1.91045 0.00028 -0.00409 -0.00022 -0.00405 1.90640 A25 2.00073 -0.00047 0.00643 0.00307 0.00877 2.00950 A26 1.89120 0.00041 -0.00109 0.00105 0.00015 1.89135 A27 1.89339 0.00024 -0.00245 0.00284 0.00063 1.89402 A28 1.89979 -0.00032 0.00122 -0.00611 -0.00476 1.89503 A29 1.91056 0.00026 -0.00404 -0.00047 -0.00425 1.90631 A30 1.86329 -0.00009 -0.00043 -0.00060 -0.00116 1.86213 D1 0.00013 -0.00002 -0.00001 -0.00041 -0.00042 -0.00028 D2 3.13330 0.00010 -0.00294 0.00401 0.00116 3.13446 D3 -3.13344 -0.00013 0.00280 -0.00372 -0.00100 -3.13445 D4 -0.00028 -0.00001 -0.00014 0.00070 0.00057 0.00030 D5 0.26625 -0.00020 0.02653 0.02024 0.04686 0.31311 D6 -1.78788 0.00036 0.02823 0.02947 0.05762 -1.73025 D7 2.39842 0.00013 0.02391 0.02147 0.04547 2.44389 D8 -2.88293 -0.00010 0.02388 0.02337 0.04742 -2.83551 D9 1.34613 0.00047 0.02558 0.03260 0.05818 1.40431 D10 -0.75076 0.00024 0.02126 0.02461 0.04603 -0.70473 D11 2.88326 0.00010 -0.02365 -0.02443 -0.04825 2.83501 D12 -1.34556 -0.00051 -0.02519 -0.03427 -0.05944 -1.40500 D13 0.75122 -0.00028 -0.02094 -0.02608 -0.04718 0.70403 D14 -0.26631 0.00021 -0.02642 -0.02024 -0.04675 -0.31306 D15 1.78806 -0.00040 -0.02796 -0.03008 -0.05795 1.73011 D16 -2.39835 -0.00017 -0.02372 -0.02189 -0.04569 -2.44404 D17 -0.71532 0.00047 0.01964 0.02558 0.04535 -0.66997 D18 1.41014 0.00005 0.02468 0.02056 0.04525 1.45539 D19 -2.85638 0.00028 0.02228 0.02191 0.04430 -2.81207 D20 -2.86352 0.00042 0.02233 0.02819 0.05060 -2.81291 D21 -0.73806 0.00000 0.02736 0.02316 0.05051 -0.68755 D22 1.27861 0.00023 0.02496 0.02451 0.04956 1.32817 D23 1.37753 0.00021 0.02543 0.02726 0.05271 1.43023 D24 -2.78020 -0.00021 0.03046 0.02224 0.05261 -2.72759 D25 -0.76353 0.00002 0.02806 0.02359 0.05166 -0.71187 D26 -1.40979 -0.00006 -0.02471 -0.02051 -0.04524 -1.45503 D27 2.85659 -0.00027 -0.02234 -0.02163 -0.04408 2.81251 D28 0.71556 -0.00048 -0.01973 -0.02532 -0.04516 0.67040 D29 0.73835 0.00000 -0.02743 -0.02307 -0.05049 0.68786 D30 -1.27845 -0.00021 -0.02506 -0.02419 -0.04933 -1.32779 D31 2.86370 -0.00042 -0.02245 -0.02788 -0.05041 2.81329 D32 2.78073 0.00017 -0.03039 -0.02262 -0.05291 2.72781 D33 0.76393 -0.00004 -0.02802 -0.02374 -0.05176 0.71216 D34 -1.37710 -0.00024 -0.02540 -0.02743 -0.05284 -1.42994 D35 -0.00022 -0.00001 0.00002 -0.00001 0.00001 -0.00021 D36 -2.12099 0.00002 -0.00376 0.00110 -0.00259 -2.12359 D37 2.13153 0.00017 -0.00168 0.00551 0.00378 2.13531 D38 2.12065 -0.00004 0.00388 -0.00138 0.00244 2.12309 D39 -0.00012 -0.00002 0.00010 -0.00027 -0.00017 -0.00029 D40 -2.03078 0.00013 0.00218 0.00415 0.00620 -2.02458 D41 -2.13211 -0.00016 0.00162 -0.00520 -0.00352 -2.13563 D42 2.03031 -0.00014 -0.00216 -0.00409 -0.00613 2.02418 D43 -0.00035 0.00001 -0.00008 0.00033 0.00024 -0.00011 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.127858 0.001800 NO RMS Displacement 0.035025 0.001200 NO Predicted change in Energy=-1.601802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.139896 1.591674 -0.662108 2 1 0 -5.065482 2.161053 0.274224 3 6 0 -5.811555 0.438401 -0.759474 4 1 0 -6.335419 -0.020001 0.090160 5 6 0 -5.874501 -0.268865 -2.062661 6 1 0 -6.182367 -1.337416 -1.913517 7 1 0 -6.667300 0.219036 -2.694047 8 6 0 -4.464266 2.153312 -1.858281 9 1 0 -3.703751 2.920124 -1.554299 10 1 0 -5.233757 2.681019 -2.486448 11 6 0 -3.784788 1.078874 -2.693253 12 1 0 -2.776668 0.869229 -2.246985 13 1 0 -3.602886 1.489167 -3.722748 14 6 0 -4.546436 -0.229505 -2.803911 15 1 0 -3.897006 -1.055674 -2.410033 16 1 0 -4.735761 -0.456675 -3.887361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098384 0.000000 3 C 1.338150 2.143056 0.000000 4 H 2.143054 2.530537 1.098383 0.000000 5 C 2.441885 3.466994 1.484076 2.215630 0.000000 6 H 3.351468 4.274684 2.150079 2.402858 1.121974 7 H 2.888923 3.892028 2.126733 2.814088 1.124823 8 C 1.484164 2.215649 2.442024 3.467121 2.810245 9 H 2.150185 2.402915 3.351647 4.274840 3.891046 10 H 2.126898 2.814248 2.888879 3.892053 3.048272 11 C 2.494962 3.408403 2.873585 3.932001 2.565336 12 H 2.935746 3.641974 3.407175 4.349447 3.305420 13 H 3.426430 4.308875 3.842306 4.927737 3.317650 14 C 2.873362 3.931805 2.495265 3.408812 1.521433 15 H 3.407120 4.349472 2.936341 3.642724 2.156437 16 H 3.842046 4.927475 3.426685 4.309323 2.159058 6 7 8 9 10 6 H 0.000000 7 H 1.807465 0.000000 8 C 3.891028 3.048489 0.000000 9 H 4.939557 4.168635 1.121958 0.000000 10 H 4.168444 2.856484 1.124804 1.807482 0.000000 11 C 3.492110 3.008022 1.520949 2.166561 2.170057 12 H 4.071765 3.969840 2.155910 2.354882 3.062223 13 H 4.232801 3.473051 2.158541 2.599996 2.368267 14 C 2.167150 2.170558 2.564914 3.491678 3.007381 15 H 2.355585 3.062691 3.305118 4.071437 3.969334 16 H 2.600853 2.368845 3.317063 4.232138 3.472129 11 12 13 14 15 11 C 0.000000 12 H 1.122235 0.000000 13 H 1.123071 1.801343 0.000000 14 C 1.517962 2.156261 2.165267 0.000000 15 H 2.156177 2.233158 2.878532 1.122254 0.000000 16 H 2.165214 2.878697 2.257610 1.123082 1.801335 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 0.661796 -1.295288 -0.160006 2 1 0 1.253253 -2.161090 -0.487135 3 6 0 -0.676334 -1.287996 -0.159895 4 1 0 -1.277245 -2.147206 -0.487168 5 6 0 -1.405704 -0.082283 0.305680 6 1 0 -2.470489 -0.108547 -0.046979 7 1 0 -1.429046 -0.093013 1.430210 8 6 0 1.404498 -0.097726 0.305805 9 1 0 2.468993 -0.135772 -0.046606 10 1 0 1.427395 -0.108526 1.430324 11 6 0 0.765809 1.197478 -0.171489 12 1 0 1.124657 1.405232 -1.214312 13 1 0 1.140451 2.038140 0.472109 14 6 0 -0.752129 1.206091 -0.171488 15 1 0 -1.108463 1.418213 -1.214313 16 1 0 -1.117123 2.050910 0.472230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6685455 4.6670505 2.6136499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1977204655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001947 0.000043 0.005558 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109703797658E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000389009 -0.000245011 -0.000416923 2 1 -0.000230311 -0.000022625 -0.000211315 3 6 0.000528434 -0.000153543 -0.000381863 4 1 -0.000090373 0.000241655 -0.000192117 5 6 0.001204774 -0.000344347 -0.000406267 6 1 0.000247218 0.000217936 -0.000151281 7 1 0.000071112 0.000019583 -0.000093019 8 6 0.000786405 -0.000665641 -0.000240830 9 1 -0.000065686 -0.000259255 -0.000163381 10 1 -0.000007754 -0.000033635 -0.000079730 11 6 -0.001005892 0.001313977 0.000296798 12 1 0.000366576 0.000078067 0.000169591 13 1 -0.000094027 0.000152819 0.000697829 14 6 -0.001891966 0.000149681 0.000320932 15 1 0.000053734 -0.000369174 0.000140244 16 1 -0.000261254 -0.000080486 0.000711333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891966 RMS 0.000502096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144733 RMS 0.000361042 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.64D-04 DEPred=-1.60D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.4000D+00 8.2913D-01 Trust test= 1.02D+00 RLast= 2.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00271 0.00919 0.01087 0.01495 Eigenvalues --- 0.02710 0.02932 0.03540 0.04388 0.04736 Eigenvalues --- 0.05090 0.05633 0.05689 0.07831 0.08493 Eigenvalues --- 0.08674 0.09170 0.09525 0.10062 0.11769 Eigenvalues --- 0.12159 0.15948 0.15999 0.19075 0.20534 Eigenvalues --- 0.21442 0.21496 0.27170 0.27929 0.33971 Eigenvalues --- 0.34960 0.36544 0.37161 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38124 0.39482 Eigenvalues --- 0.40966 0.60922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.09941160D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97765 0.02235 Iteration 1 RMS(Cart)= 0.01111114 RMS(Int)= 0.00006414 Iteration 2 RMS(Cart)= 0.00007925 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07565 -0.00021 -0.00007 0.00015 0.00008 2.07573 R2 2.52874 -0.00028 0.00004 -0.00072 -0.00068 2.52806 R3 2.80466 -0.00064 0.00008 -0.00292 -0.00285 2.80182 R4 2.07564 -0.00021 -0.00007 0.00015 0.00008 2.07572 R5 2.80450 -0.00056 0.00008 -0.00275 -0.00267 2.80183 R6 2.12022 -0.00030 -0.00007 0.00004 -0.00004 2.12019 R7 2.12561 0.00001 0.00005 -0.00050 -0.00045 2.12516 R8 2.87509 -0.00214 -0.00019 -0.00660 -0.00679 2.86830 R9 2.12019 -0.00027 -0.00007 0.00009 0.00002 2.12021 R10 2.12557 0.00003 0.00005 -0.00046 -0.00041 2.12517 R11 2.87418 -0.00179 -0.00015 -0.00535 -0.00550 2.86868 R12 2.12072 0.00038 0.00001 0.00096 0.00097 2.12169 R13 2.12230 -0.00060 -0.00009 -0.00053 -0.00063 2.12167 R14 2.86853 0.00063 0.00007 0.00183 0.00189 2.87043 R15 2.12075 0.00035 0.00001 0.00090 0.00092 2.12167 R16 2.12232 -0.00063 -0.00009 -0.00058 -0.00067 2.12165 A1 2.14455 -0.00011 0.00010 -0.00200 -0.00190 2.14265 A2 2.04884 -0.00001 0.00015 -0.00194 -0.00180 2.04704 A3 2.08977 0.00012 -0.00025 0.00388 0.00360 2.09336 A4 2.14455 -0.00013 0.00010 -0.00206 -0.00197 2.14259 A5 2.08968 0.00017 -0.00025 0.00404 0.00375 2.09343 A6 2.04893 -0.00004 0.00015 -0.00204 -0.00190 2.04703 A7 1.92707 0.00021 0.00022 -0.00067 -0.00045 1.92663 A8 1.89239 0.00014 0.00008 -0.00116 -0.00107 1.89132 A9 1.95894 -0.00027 -0.00031 0.00299 0.00266 1.96159 A10 1.86954 0.00002 0.00006 -0.00026 -0.00021 1.86933 A11 1.90596 -0.00003 0.00006 -0.00134 -0.00126 1.90470 A12 1.90767 -0.00006 -0.00011 0.00032 0.00021 1.90789 A13 1.92713 0.00019 0.00022 -0.00075 -0.00052 1.92661 A14 1.89253 0.00013 0.00008 -0.00135 -0.00127 1.89126 A15 1.95897 -0.00032 -0.00031 0.00288 0.00255 1.96152 A16 1.86961 0.00000 0.00006 -0.00035 -0.00029 1.86932 A17 1.90575 0.00004 0.00007 -0.00102 -0.00094 1.90481 A18 1.90759 -0.00004 -0.00010 0.00046 0.00036 1.90795 A19 1.89123 -0.00009 0.00000 -0.00107 -0.00106 1.89017 A20 1.89391 -0.00034 -0.00001 -0.00268 -0.00269 1.89122 A21 2.00949 0.00015 -0.00020 0.00366 0.00344 2.01292 A22 1.86218 0.00001 0.00002 -0.00118 -0.00116 1.86102 A23 1.89516 0.00003 0.00010 -0.00088 -0.00077 1.89439 A24 1.90640 0.00024 0.00009 0.00179 0.00189 1.90828 A25 2.00950 0.00018 -0.00020 0.00364 0.00341 2.01292 A26 1.89135 -0.00012 0.00000 -0.00124 -0.00124 1.89012 A27 1.89402 -0.00038 -0.00001 -0.00288 -0.00289 1.89114 A28 1.89503 0.00003 0.00011 -0.00070 -0.00059 1.89445 A29 1.90631 0.00025 0.00009 0.00191 0.00202 1.90833 A30 1.86213 0.00002 0.00003 -0.00108 -0.00106 1.86107 D1 -0.00028 0.00002 0.00001 0.00038 0.00039 0.00010 D2 3.13446 -0.00007 -0.00003 -0.01063 -0.01065 3.12381 D3 -3.13445 0.00010 0.00002 0.01050 0.01052 -3.12393 D4 0.00030 0.00001 -0.00001 -0.00051 -0.00052 -0.00023 D5 0.31311 0.00020 -0.00105 0.02543 0.02439 0.33750 D6 -1.73025 0.00001 -0.00129 0.02707 0.02578 -1.70448 D7 2.44389 0.00017 -0.00102 0.02559 0.02457 2.46846 D8 -2.83551 0.00012 -0.00106 0.01586 0.01480 -2.82071 D9 1.40431 -0.00007 -0.00130 0.01749 0.01619 1.42050 D10 -0.70473 0.00009 -0.00103 0.01601 0.01499 -0.68975 D11 2.83501 -0.00012 0.00108 -0.01514 -0.01407 2.82094 D12 -1.40500 0.00010 0.00133 -0.01653 -0.01520 -1.42020 D13 0.70403 -0.00005 0.00105 -0.01502 -0.01398 0.69006 D14 -0.31306 -0.00021 0.00104 -0.02556 -0.02452 -0.33757 D15 1.73011 0.00002 0.00130 -0.02694 -0.02565 1.70447 D16 -2.44404 -0.00013 0.00102 -0.02544 -0.02442 -2.46846 D17 -0.66997 0.00007 -0.00101 0.01481 0.01379 -0.65618 D18 1.45539 0.00015 -0.00101 0.01544 0.01442 1.46981 D19 -2.81207 -0.00009 -0.00099 0.01199 0.01100 -2.80107 D20 -2.81291 0.00001 -0.00113 0.01459 0.01346 -2.79946 D21 -0.68755 0.00008 -0.00113 0.01522 0.01409 -0.67346 D22 1.32817 -0.00016 -0.00111 0.01177 0.01067 1.33884 D23 1.43023 0.00003 -0.00118 0.01549 0.01430 1.44454 D24 -2.72759 0.00010 -0.00118 0.01612 0.01493 -2.71266 D25 -0.71187 -0.00014 -0.00115 0.01267 0.01151 -0.70035 D26 -1.45503 -0.00014 0.00101 -0.01555 -0.01454 -1.46957 D27 2.81251 0.00008 0.00099 -0.01218 -0.01120 2.80130 D28 0.67040 -0.00007 0.00101 -0.01501 -0.01400 0.65640 D29 0.68786 -0.00008 0.00113 -0.01528 -0.01415 0.67371 D30 -1.32779 0.00014 0.00110 -0.01191 -0.01082 -1.33860 D31 2.81329 -0.00001 0.00113 -0.01474 -0.01361 2.79968 D32 2.72781 -0.00007 0.00118 -0.01602 -0.01483 2.71298 D33 0.71216 0.00015 0.00116 -0.01265 -0.01150 0.70067 D34 -1.42994 0.00000 0.00118 -0.01548 -0.01429 -1.44424 D35 -0.00021 0.00000 0.00000 0.00001 0.00000 -0.00021 D36 -2.12359 0.00001 0.00006 -0.00034 -0.00028 -2.12387 D37 2.13531 -0.00017 -0.00008 0.00029 0.00021 2.13552 D38 2.12309 0.00001 -0.00005 0.00045 0.00040 2.12349 D39 -0.00029 0.00002 0.00000 0.00010 0.00011 -0.00018 D40 -2.02458 -0.00017 -0.00014 0.00074 0.00060 -2.02397 D41 -2.13563 0.00017 0.00008 -0.00046 -0.00039 -2.13602 D42 2.02418 0.00017 0.00014 -0.00081 -0.00067 2.02351 D43 -0.00011 -0.00001 -0.00001 -0.00017 -0.00018 -0.00029 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.037439 0.001800 NO RMS Displacement 0.011103 0.001200 NO Predicted change in Energy=-2.930833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.141297 1.592646 -0.664829 2 1 0 -5.081865 2.168870 0.268432 3 6 0 -5.812371 0.439449 -0.762213 4 1 0 -6.349395 -0.009094 0.084516 5 6 0 -5.870433 -0.275763 -2.059670 6 1 0 -6.165888 -1.346682 -1.902763 7 1 0 -6.671092 0.199224 -2.690564 8 6 0 -4.456645 2.153153 -1.854516 9 1 0 -3.688562 2.909447 -1.543262 10 1 0 -5.218935 2.694024 -2.479874 11 6 0 -3.787168 1.080835 -2.694978 12 1 0 -2.775772 0.869086 -2.255881 13 1 0 -3.610550 1.496219 -3.722989 14 6 0 -4.549401 -0.228366 -2.805635 15 1 0 -3.896288 -1.055590 -2.418743 16 1 0 -4.746176 -0.453707 -3.887771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098428 0.000000 3 C 1.337791 2.141673 0.000000 4 H 2.141632 2.526655 1.098424 0.000000 5 C 2.442984 3.466717 1.482665 2.213154 0.000000 6 H 3.349912 4.271802 2.148509 2.402518 1.121954 7 H 2.895773 3.893688 2.124535 2.801420 1.124586 8 C 1.482657 2.213155 2.442928 3.466650 2.817892 9 H 2.148499 2.402495 3.349849 4.271718 3.895228 10 H 2.124488 2.801386 2.895796 3.893698 3.069309 11 C 2.493416 3.412017 2.872004 3.934278 2.565925 12 H 2.941206 3.657821 3.411240 4.361128 3.305466 13 H 3.421232 4.306817 3.838095 4.925884 3.318678 14 C 2.872189 3.934481 2.493320 3.411895 1.517839 15 H 3.411658 4.361610 2.941191 3.657757 2.152746 16 H 3.838103 4.925913 3.421054 4.306629 2.153502 6 7 8 9 10 6 H 0.000000 7 H 1.807121 0.000000 8 C 3.895212 3.069298 0.000000 9 H 4.937714 4.190119 1.121968 0.000000 10 H 4.190117 2.894335 1.124589 1.807123 0.000000 11 C 3.489807 3.015672 1.518039 2.163330 2.167627 12 H 4.065366 3.976327 2.152964 2.346079 3.057714 13 H 4.233800 3.480663 2.153748 2.598945 2.359444 14 C 2.163063 2.167406 2.566098 3.490057 3.015752 15 H 2.345646 3.057447 3.305810 4.065850 3.976523 16 H 2.598700 2.359010 3.318685 4.233920 3.480501 11 12 13 14 15 11 C 0.000000 12 H 1.122748 0.000000 13 H 1.122739 1.800709 0.000000 14 C 1.518964 2.156939 2.167296 0.000000 15 H 2.156971 2.233037 2.880006 1.122739 0.000000 16 H 2.167319 2.880162 2.262523 1.122728 1.800726 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 0.671944 -1.289123 -0.157490 2 1 0 1.268399 -2.156967 -0.469952 3 6 0 -0.665843 -1.292144 -0.157618 4 1 0 -1.258250 -2.162739 -0.470117 5 6 0 -1.408695 -0.092774 0.298429 6 1 0 -2.468521 -0.126619 -0.068184 7 1 0 -1.446886 -0.105760 1.422291 8 6 0 1.409190 -0.086265 0.298442 9 1 0 2.469180 -0.115236 -0.068156 10 1 0 1.447441 -0.099040 1.422307 11 6 0 0.756616 1.202836 -0.167185 12 1 0 1.112999 1.422031 -1.209063 13 1 0 1.126491 2.040954 0.481885 14 6 0 -0.762344 1.199290 -0.167016 15 1 0 -1.120033 1.416997 -1.208747 16 1 0 -1.136025 2.035462 0.482365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6805733 4.6626387 2.6095214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2099344851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000333 -0.000033 -0.003967 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109925084220E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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 -0.000363959 0.000000410 0.000482529 2 1 0.000041797 -0.000130669 0.000025040 3 6 -0.000257731 0.000269361 0.000511674 4 1 0.000132250 0.000016898 0.000040506 5 6 -0.000247451 -0.000539638 0.000056865 6 1 -0.000019876 0.000014809 -0.000069197 7 1 -0.000300155 0.000122114 -0.000212988 8 6 0.000388916 0.000395651 0.000067542 9 1 -0.000016795 -0.000004453 -0.000084215 10 1 -0.000224848 0.000216483 -0.000214409 11 6 -0.000079959 -0.000390570 -0.000559023 12 1 0.000214866 -0.000122937 0.000035669 13 1 -0.000060432 -0.000179516 0.000214913 14 6 0.000435975 0.000355728 -0.000544588 15 1 0.000232080 -0.000133957 0.000028813 16 1 0.000125322 0.000110287 0.000220870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559023 RMS 0.000256503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699923 RMS 0.000168336 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.21D-05 DEPred=-2.93D-05 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.4000D+00 2.7904D-01 Trust test= 7.55D-01 RLast= 9.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00270 0.00918 0.01139 0.01493 Eigenvalues --- 0.02705 0.02908 0.03518 0.04318 0.04731 Eigenvalues --- 0.05079 0.05615 0.05681 0.07869 0.08611 Eigenvalues --- 0.08716 0.09196 0.09571 0.10029 0.11793 Eigenvalues --- 0.12117 0.15963 0.15996 0.19165 0.20590 Eigenvalues --- 0.21494 0.21628 0.27197 0.28851 0.34940 Eigenvalues --- 0.36258 0.37044 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37362 0.38482 0.40850 Eigenvalues --- 0.43153 0.61739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.05649038D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80668 0.22233 -0.02901 Iteration 1 RMS(Cart)= 0.00093554 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07573 -0.00005 0.00008 -0.00026 -0.00018 2.07555 R2 2.52806 0.00011 0.00008 -0.00021 -0.00013 2.52793 R3 2.80182 0.00067 0.00045 0.00080 0.00125 2.80307 R4 2.07572 -0.00004 0.00008 -0.00025 -0.00017 2.07555 R5 2.80183 0.00066 0.00041 0.00084 0.00124 2.80307 R6 2.12019 -0.00002 0.00010 -0.00025 -0.00015 2.12004 R7 2.12516 0.00038 0.00002 0.00081 0.00083 2.12599 R8 2.86830 0.00070 0.00156 -0.00001 0.00155 2.86985 R9 2.12021 -0.00004 0.00009 -0.00027 -0.00018 2.12003 R10 2.12517 0.00038 0.00001 0.00081 0.00082 2.12598 R11 2.86868 0.00054 0.00126 -0.00019 0.00107 2.86975 R12 2.12169 0.00023 -0.00021 0.00083 0.00062 2.12231 R13 2.12167 -0.00027 0.00024 -0.00099 -0.00075 2.12092 R14 2.87043 -0.00034 -0.00045 -0.00061 -0.00106 2.86936 R15 2.12167 0.00024 -0.00019 0.00084 0.00064 2.12231 R16 2.12165 -0.00026 0.00025 -0.00097 -0.00072 2.12092 A1 2.14265 -0.00007 0.00023 -0.00082 -0.00058 2.14208 A2 2.04704 0.00009 0.00016 0.00011 0.00027 2.04732 A3 2.09336 -0.00001 -0.00037 0.00073 0.00034 2.09371 A4 2.14259 -0.00006 0.00025 -0.00078 -0.00052 2.14207 A5 2.09343 -0.00004 -0.00041 0.00070 0.00028 2.09371 A6 2.04703 0.00010 0.00018 0.00010 0.00029 2.04732 A7 1.92663 0.00006 -0.00020 0.00067 0.00047 1.92710 A8 1.89132 0.00001 0.00010 0.00002 0.00012 1.89144 A9 1.96159 -0.00006 -0.00011 -0.00013 -0.00026 1.96134 A10 1.86933 -0.00004 -0.00004 -0.00013 -0.00017 1.86917 A11 1.90470 0.00001 0.00016 -0.00035 -0.00018 1.90452 A12 1.90789 0.00002 0.00010 -0.00008 0.00002 1.90791 A13 1.92661 0.00007 -0.00018 0.00067 0.00049 1.92710 A14 1.89126 0.00001 0.00015 0.00007 0.00021 1.89148 A15 1.96152 -0.00004 -0.00009 -0.00012 -0.00022 1.96130 A16 1.86932 -0.00003 -0.00002 -0.00011 -0.00014 1.86918 A17 1.90481 -0.00002 0.00009 -0.00040 -0.00031 1.90450 A18 1.90795 0.00001 0.00006 -0.00010 -0.00004 1.90791 A19 1.89017 0.00004 0.00020 0.00035 0.00055 1.89072 A20 1.89122 0.00002 0.00053 -0.00078 -0.00024 1.89098 A21 2.01292 0.00010 -0.00041 0.00091 0.00049 2.01341 A22 1.86102 0.00001 0.00019 -0.00020 0.00000 1.86101 A23 1.89439 -0.00008 0.00002 -0.00031 -0.00029 1.89411 A24 1.90828 -0.00009 -0.00048 -0.00005 -0.00053 1.90776 A25 2.01292 0.00008 -0.00041 0.00093 0.00051 2.01342 A26 1.89012 0.00006 0.00024 0.00037 0.00062 1.89074 A27 1.89114 0.00003 0.00058 -0.00073 -0.00015 1.89099 A28 1.89445 -0.00009 -0.00002 -0.00035 -0.00037 1.89408 A29 1.90833 -0.00009 -0.00051 -0.00007 -0.00058 1.90775 A30 1.86107 0.00001 0.00017 -0.00023 -0.00006 1.86101 D1 0.00010 -0.00001 -0.00009 -0.00005 -0.00014 -0.00003 D2 3.12381 0.00009 0.00209 0.00134 0.00343 3.12724 D3 -3.12393 -0.00010 -0.00206 -0.00126 -0.00332 -3.12726 D4 -0.00023 0.00000 0.00012 0.00013 0.00024 0.00002 D5 0.33750 -0.00003 -0.00335 0.00127 -0.00208 0.33542 D6 -1.70448 -0.00004 -0.00331 0.00100 -0.00232 -1.70679 D7 2.46846 -0.00004 -0.00343 0.00116 -0.00227 2.46619 D8 -2.82071 0.00005 -0.00149 0.00241 0.00093 -2.81978 D9 1.42050 0.00004 -0.00144 0.00213 0.00069 1.42119 D10 -0.68975 0.00004 -0.00156 0.00229 0.00073 -0.68901 D11 2.82094 -0.00005 0.00132 -0.00258 -0.00127 2.81968 D12 -1.42020 -0.00006 0.00121 -0.00235 -0.00114 -1.42134 D13 0.69006 -0.00007 0.00133 -0.00252 -0.00119 0.68886 D14 -0.33757 0.00004 0.00338 -0.00128 0.00210 -0.33547 D15 1.70447 0.00003 0.00328 -0.00105 0.00223 1.70670 D16 -2.46846 0.00002 0.00340 -0.00122 0.00218 -2.46628 D17 -0.65618 0.00001 -0.00135 0.00227 0.00092 -0.65526 D18 1.46981 -0.00001 -0.00148 0.00274 0.00126 1.47108 D19 -2.80107 0.00005 -0.00084 0.00228 0.00144 -2.79963 D20 -2.79946 -0.00003 -0.00113 0.00176 0.00062 -2.79883 D21 -0.67346 -0.00005 -0.00126 0.00222 0.00097 -0.67250 D22 1.33884 0.00001 -0.00062 0.00176 0.00114 1.33998 D23 1.44454 0.00000 -0.00124 0.00215 0.00092 1.44545 D24 -2.71266 -0.00002 -0.00136 0.00262 0.00126 -2.71140 D25 -0.70035 0.00004 -0.00073 0.00216 0.00143 -0.69892 D26 -1.46957 0.00000 0.00150 -0.00267 -0.00117 -1.47074 D27 2.80130 -0.00004 0.00089 -0.00222 -0.00133 2.79997 D28 0.65640 -0.00001 0.00140 -0.00219 -0.00079 0.65561 D29 0.67371 0.00004 0.00127 -0.00218 -0.00091 0.67280 D30 -1.33860 0.00000 0.00066 -0.00173 -0.00107 -1.33967 D31 2.79968 0.00003 0.00117 -0.00170 -0.00053 2.79915 D32 2.71298 0.00000 0.00133 -0.00261 -0.00127 2.71171 D33 0.70067 -0.00004 0.00072 -0.00215 -0.00143 0.69924 D34 -1.44424 -0.00001 0.00123 -0.00212 -0.00089 -1.44513 D35 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D36 -2.12387 -0.00006 -0.00002 -0.00088 -0.00089 -2.12476 D37 2.13552 0.00003 0.00007 -0.00037 -0.00030 2.13521 D38 2.12349 0.00006 -0.00001 0.00082 0.00082 2.12430 D39 -0.00018 -0.00001 -0.00003 -0.00004 -0.00006 -0.00024 D40 -2.02397 0.00009 0.00006 0.00047 0.00053 -2.02345 D41 -2.13602 -0.00002 -0.00003 0.00039 0.00037 -2.13565 D42 2.02351 -0.00009 -0.00005 -0.00046 -0.00051 2.02300 D43 -0.00029 0.00001 0.00004 0.00004 0.00008 -0.00021 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.002994 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-3.655186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.142540 1.593290 -0.664798 2 1 0 -5.081529 2.167912 0.269238 3 6 0 -5.813757 0.440252 -0.762156 4 1 0 -6.348689 -0.008914 0.085451 5 6 0 -5.871115 -0.276238 -2.059692 6 1 0 -6.165665 -1.347296 -1.902596 7 1 0 -6.672282 0.197840 -2.691407 8 6 0 -4.456527 2.153826 -1.854515 9 1 0 -3.687869 2.909373 -1.543215 10 1 0 -5.218217 2.695608 -2.480594 11 6 0 -3.787208 1.080588 -2.694955 12 1 0 -2.775338 0.868381 -2.256328 13 1 0 -3.611105 1.495487 -3.722816 14 6 0 -4.549135 -0.228139 -2.805606 15 1 0 -3.895238 -1.055439 -2.419211 16 1 0 -4.745622 -0.452782 -3.887542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098333 0.000000 3 C 1.337725 2.141201 0.000000 4 H 2.141197 2.525479 1.098335 0.000000 5 C 2.443703 3.467165 1.483323 2.213860 0.000000 6 H 3.350519 4.271873 2.149365 2.403559 1.121875 7 H 2.897333 3.895780 2.125521 2.803284 1.125026 8 C 1.483321 2.213855 2.443698 3.467159 2.819285 9 H 2.149363 2.403547 3.350524 4.271875 3.896336 10 H 2.125546 2.803341 2.897297 3.895766 3.071694 11 C 2.494258 3.412327 2.872741 3.934317 2.566555 12 H 2.943145 3.658658 3.412892 4.361468 3.306456 13 H 3.421451 4.307063 3.838060 4.925493 3.318529 14 C 2.872767 3.934357 2.494334 3.412428 1.518662 15 H 3.413135 4.361770 2.943406 3.658957 2.154181 16 H 3.837972 4.925413 3.421470 4.307147 2.153820 6 7 8 9 10 6 H 0.000000 7 H 1.807299 0.000000 8 C 3.896322 3.071782 0.000000 9 H 4.938407 4.192551 1.121871 0.000000 10 H 4.192471 2.897860 1.125022 1.807302 0.000000 11 C 3.489916 3.017103 1.518607 2.163522 2.168415 12 H 4.065546 3.978076 2.154117 2.346677 3.058874 13 H 4.233249 3.481163 2.153763 2.599159 2.359282 14 C 2.163587 2.168468 2.566497 3.489899 3.016886 15 H 2.346680 3.058884 3.306556 4.065724 3.977989 16 H 2.599363 2.359251 3.318310 4.233060 3.480690 11 12 13 14 15 11 C 0.000000 12 H 1.123079 0.000000 13 H 1.122342 1.800654 0.000000 14 C 1.518401 2.156482 2.166116 0.000000 15 H 2.156460 2.231993 2.878775 1.123080 0.000000 16 H 2.166113 2.878949 2.260534 1.122345 1.800652 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 0.668546 -1.291415 -0.157066 2 1 0 1.262227 -2.160130 -0.472048 3 6 0 -0.669178 -1.291098 -0.157089 4 1 0 -1.263252 -2.159528 -0.472124 5 6 0 -1.409687 -0.089226 0.298320 6 1 0 -2.469235 -0.119847 -0.069135 7 1 0 -1.449051 -0.101870 1.422586 8 6 0 1.409599 -0.089898 0.298390 9 1 0 2.469172 -0.121055 -0.068937 10 1 0 1.448809 -0.102461 1.422658 11 6 0 0.759517 1.201164 -0.167142 12 1 0 1.116315 1.420527 -1.209198 13 1 0 1.130876 2.037823 0.482277 14 6 0 -0.758885 1.201602 -0.167031 15 1 0 -1.115677 1.421423 -1.208993 16 1 0 -1.129658 2.038344 0.482622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777088 4.6608219 2.6081341 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1906666335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(ii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000039 0.000014 0.001297 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109960809846E-01 A.U. after 8 cycles NFock= 7 Conv=0.80D-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 0.000073522 0.000098875 -0.000021233 2 1 -0.000006269 0.000005505 0.000006845 3 6 -0.000037833 -0.000114883 -0.000040810 4 1 -0.000009354 0.000002219 0.000004792 5 6 0.000053222 -0.000073644 0.000093294 6 1 0.000001332 0.000047567 -0.000016014 7 1 -0.000035380 0.000014153 -0.000034596 8 6 0.000072934 -0.000001159 0.000114402 9 1 -0.000038944 -0.000016079 -0.000019168 10 1 -0.000031501 0.000031173 -0.000031491 11 6 -0.000041685 0.000024664 -0.000057809 12 1 0.000020439 0.000004658 0.000018202 13 1 0.000020583 -0.000019910 0.000001740 14 6 -0.000063972 0.000027599 -0.000042315 15 1 -0.000000645 -0.000022651 0.000016893 16 1 0.000023551 -0.000008089 0.000007268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114883 RMS 0.000044063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113756 RMS 0.000019117 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.57D-06 DEPred=-3.66D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-03 DXNew= 2.4000D+00 2.9627D-02 Trust test= 9.77D-01 RLast= 9.88D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00270 0.00918 0.01175 0.01492 Eigenvalues --- 0.02705 0.02894 0.03517 0.04276 0.04730 Eigenvalues --- 0.05078 0.05619 0.05681 0.07872 0.08603 Eigenvalues --- 0.08723 0.09195 0.09549 0.10204 0.11793 Eigenvalues --- 0.12201 0.15925 0.15998 0.19182 0.20596 Eigenvalues --- 0.21369 0.21586 0.27199 0.29025 0.34636 Eigenvalues --- 0.35089 0.36608 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37322 0.38377 0.40543 Eigenvalues --- 0.44630 0.60928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.13965752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99036 0.01092 -0.00143 0.00015 Iteration 1 RMS(Cart)= 0.00012621 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07555 0.00001 0.00000 0.00002 0.00002 2.07557 R2 2.52793 0.00011 0.00000 0.00021 0.00021 2.52814 R3 2.80307 -0.00003 -0.00002 -0.00006 -0.00007 2.80300 R4 2.07555 0.00001 0.00000 0.00002 0.00002 2.07557 R5 2.80307 -0.00003 -0.00001 -0.00007 -0.00008 2.80299 R6 2.12004 -0.00005 0.00000 -0.00012 -0.00012 2.11991 R7 2.12599 0.00005 -0.00001 0.00019 0.00018 2.12617 R8 2.86985 -0.00001 -0.00002 -0.00004 -0.00006 2.86979 R9 2.12003 -0.00004 0.00000 -0.00011 -0.00011 2.11992 R10 2.12598 0.00005 -0.00001 0.00020 0.00019 2.12617 R11 2.86975 0.00003 -0.00002 0.00014 0.00012 2.86987 R12 2.12231 0.00002 0.00000 0.00011 0.00011 2.12242 R13 2.12092 -0.00001 0.00001 -0.00003 -0.00003 2.12089 R14 2.86936 0.00003 0.00001 0.00003 0.00004 2.86941 R15 2.12231 0.00002 0.00000 0.00011 0.00010 2.12242 R16 2.12092 -0.00001 0.00001 -0.00004 -0.00004 2.12089 A1 2.14208 0.00000 0.00000 -0.00005 -0.00005 2.14203 A2 2.04732 0.00000 0.00000 0.00001 0.00001 2.04732 A3 2.09371 0.00000 0.00000 0.00004 0.00004 2.09374 A4 2.14207 0.00000 0.00000 -0.00005 -0.00005 2.14202 A5 2.09371 0.00000 0.00000 0.00005 0.00005 2.09376 A6 2.04732 0.00000 0.00000 0.00000 -0.00001 2.04731 A7 1.92710 0.00000 0.00000 0.00011 0.00011 1.92721 A8 1.89144 0.00001 0.00000 0.00003 0.00002 1.89146 A9 1.96134 -0.00001 0.00000 0.00000 0.00000 1.96134 A10 1.86917 -0.00001 0.00000 -0.00011 -0.00011 1.86906 A11 1.90452 0.00001 0.00000 0.00005 0.00005 1.90457 A12 1.90791 -0.00001 0.00000 -0.00008 -0.00008 1.90782 A13 1.92710 0.00000 0.00000 0.00012 0.00011 1.92721 A14 1.89148 0.00001 0.00000 -0.00001 -0.00001 1.89146 A15 1.96130 -0.00001 0.00000 -0.00002 -0.00002 1.96128 A16 1.86918 -0.00001 0.00000 -0.00012 -0.00012 1.86906 A17 1.90450 0.00001 0.00000 0.00009 0.00010 1.90460 A18 1.90791 0.00000 0.00000 -0.00006 -0.00006 1.90784 A19 1.89072 -0.00002 -0.00001 -0.00023 -0.00024 1.89048 A20 1.89098 0.00002 0.00000 0.00032 0.00032 1.89130 A21 2.01341 0.00001 0.00000 0.00005 0.00005 2.01346 A22 1.86101 0.00000 0.00000 -0.00010 -0.00010 1.86091 A23 1.89411 0.00001 0.00000 -0.00009 -0.00009 1.89402 A24 1.90776 -0.00001 0.00001 0.00003 0.00004 1.90780 A25 2.01342 0.00001 0.00000 0.00006 0.00006 2.01348 A26 1.89074 -0.00002 -0.00001 -0.00026 -0.00027 1.89047 A27 1.89099 0.00001 0.00000 0.00028 0.00028 1.89127 A28 1.89408 0.00001 0.00000 -0.00005 -0.00005 1.89403 A29 1.90775 -0.00001 0.00001 0.00005 0.00006 1.90781 A30 1.86101 0.00000 0.00000 -0.00009 -0.00009 1.86092 D1 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00002 D2 3.12724 0.00000 -0.00005 -0.00023 -0.00028 3.12696 D3 -3.12726 0.00000 0.00005 0.00020 0.00025 -3.12701 D4 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D5 0.33542 0.00000 0.00004 0.00017 0.00021 0.33563 D6 -1.70679 0.00000 0.00005 0.00025 0.00030 -1.70649 D7 2.46619 0.00001 0.00005 0.00035 0.00040 2.46659 D8 -2.81978 0.00000 0.00000 0.00003 0.00003 -2.81975 D9 1.42119 0.00000 0.00001 0.00012 0.00012 1.42132 D10 -0.68901 0.00001 0.00001 0.00022 0.00022 -0.68879 D11 2.81968 0.00000 0.00000 0.00009 0.00009 2.81976 D12 -1.42134 0.00000 0.00000 0.00003 0.00003 -1.42130 D13 0.68886 0.00000 0.00000 -0.00006 -0.00005 0.68881 D14 -0.33547 0.00000 -0.00004 -0.00019 -0.00023 -0.33570 D15 1.70670 0.00000 -0.00005 -0.00024 -0.00029 1.70641 D16 -2.46628 -0.00001 -0.00005 -0.00033 -0.00038 -2.46666 D17 -0.65526 0.00000 0.00000 0.00011 0.00011 -0.65515 D18 1.47108 0.00000 0.00000 -0.00012 -0.00012 1.47096 D19 -2.79963 0.00000 -0.00001 -0.00022 -0.00022 -2.79985 D20 -2.79883 0.00000 0.00000 -0.00007 -0.00007 -2.79890 D21 -0.67250 0.00000 0.00000 -0.00030 -0.00030 -0.67279 D22 1.33998 -0.00001 0.00000 -0.00039 -0.00040 1.33958 D23 1.44545 0.00000 0.00000 0.00008 0.00008 1.44553 D24 -2.71140 0.00000 0.00000 -0.00015 -0.00015 -2.71155 D25 -0.69892 0.00000 -0.00001 -0.00024 -0.00025 -0.69917 D26 -1.47074 0.00000 0.00000 0.00011 0.00011 -1.47063 D27 2.79997 0.00000 0.00001 0.00018 0.00019 2.80016 D28 0.65561 0.00000 0.00000 -0.00014 -0.00015 0.65546 D29 0.67280 0.00000 0.00000 0.00031 0.00031 0.67311 D30 -1.33967 0.00001 0.00000 0.00038 0.00039 -1.33929 D31 2.79915 0.00000 0.00000 0.00005 0.00005 2.79920 D32 2.71171 0.00000 0.00000 0.00018 0.00018 2.71189 D33 0.69924 0.00000 0.00001 0.00025 0.00026 0.69950 D34 -1.44513 0.00000 0.00000 -0.00008 -0.00008 -1.44521 D35 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D36 -2.12476 0.00002 0.00001 0.00034 0.00035 -2.12442 D37 2.13521 0.00002 0.00000 0.00045 0.00045 2.13566 D38 2.12430 -0.00001 -0.00001 -0.00034 -0.00035 2.12395 D39 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D40 -2.02345 0.00001 -0.00001 0.00011 0.00011 -2.02334 D41 -2.13565 -0.00002 0.00000 -0.00049 -0.00049 -2.13614 D42 2.02300 -0.00001 0.00000 -0.00015 -0.00014 2.02286 D43 -0.00021 0.00000 0.00000 -0.00004 -0.00004 -0.00025 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-7.606745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3377 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0983 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1219 -DE/DX = 0.0 ! ! R7 R(5,7) 1.125 -DE/DX = 0.0001 ! ! R8 R(5,14) 1.5187 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1219 -DE/DX = 0.0 ! ! R10 R(8,10) 1.125 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.5186 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1231 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1223 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5184 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1231 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1223 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.3026 -DE/DX = 0.0 ! ! A3 A(3,1,8) 119.9606 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7315 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9609 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.3028 -DE/DX = 0.0 ! ! A7 A(3,5,6) 110.4147 -DE/DX = 0.0 ! ! A8 A(3,5,7) 108.3713 -DE/DX = 0.0 ! ! A9 A(3,5,14) 112.3763 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0953 -DE/DX = 0.0 ! ! A11 A(6,5,14) 109.121 -DE/DX = 0.0 ! ! A12 A(7,5,14) 109.315 -DE/DX = 0.0 ! ! A13 A(1,8,9) 110.4149 -DE/DX = 0.0 ! ! A14 A(1,8,10) 108.3736 -DE/DX = 0.0 ! ! A15 A(1,8,11) 112.3743 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.0961 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.1199 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.3149 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.3302 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.345 -DE/DX = 0.0 ! ! A21 A(8,11,14) 115.3598 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.6282 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.5244 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.3065 -DE/DX = 0.0 ! ! A25 A(5,14,11) 115.3606 -DE/DX = 0.0 ! ! A26 A(5,14,15) 108.3315 -DE/DX = 0.0 ! ! A27 A(5,14,16) 108.3455 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.5226 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.306 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.6278 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.1776 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -179.1786 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 19.2181 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -97.7921 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 141.3021 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -161.5614 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 81.4284 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -39.4774 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 161.5556 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -81.4366 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 39.469 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -19.2211 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 97.7867 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -141.3077 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -37.5434 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) 84.2866 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) -160.4069 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -160.3612 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -38.5313 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 76.7752 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 82.8183 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -155.3517 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -40.0452 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -84.2674 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 160.4266 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 37.5634 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 38.5486 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -76.7575 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 160.3794 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 155.3693 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 40.0632 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -82.7999 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0129 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -121.7401 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.3387 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 121.7134 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0137 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -115.9349 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -122.3636 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 115.9092 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.142540 1.593290 -0.664798 2 1 0 -5.081529 2.167912 0.269238 3 6 0 -5.813757 0.440252 -0.762156 4 1 0 -6.348689 -0.008914 0.085451 5 6 0 -5.871115 -0.276238 -2.059692 6 1 0 -6.165665 -1.347296 -1.902596 7 1 0 -6.672282 0.197840 -2.691407 8 6 0 -4.456527 2.153826 -1.854515 9 1 0 -3.687869 2.909373 -1.543215 10 1 0 -5.218217 2.695608 -2.480594 11 6 0 -3.787208 1.080588 -2.694955 12 1 0 -2.775338 0.868381 -2.256328 13 1 0 -3.611105 1.495487 -3.722816 14 6 0 -4.549135 -0.228139 -2.805606 15 1 0 -3.895238 -1.055439 -2.419211 16 1 0 -4.745622 -0.452782 -3.887542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098333 0.000000 3 C 1.337725 2.141201 0.000000 4 H 2.141197 2.525479 1.098335 0.000000 5 C 2.443703 3.467165 1.483323 2.213860 0.000000 6 H 3.350519 4.271873 2.149365 2.403559 1.121875 7 H 2.897333 3.895780 2.125521 2.803284 1.125026 8 C 1.483321 2.213855 2.443698 3.467159 2.819285 9 H 2.149363 2.403547 3.350524 4.271875 3.896336 10 H 2.125546 2.803341 2.897297 3.895766 3.071694 11 C 2.494258 3.412327 2.872741 3.934317 2.566555 12 H 2.943145 3.658658 3.412892 4.361468 3.306456 13 H 3.421451 4.307063 3.838060 4.925493 3.318529 14 C 2.872767 3.934357 2.494334 3.412428 1.518662 15 H 3.413135 4.361770 2.943406 3.658957 2.154181 16 H 3.837972 4.925413 3.421470 4.307147 2.153820 6 7 8 9 10 6 H 0.000000 7 H 1.807299 0.000000 8 C 3.896322 3.071782 0.000000 9 H 4.938407 4.192551 1.121871 0.000000 10 H 4.192471 2.897860 1.125022 1.807302 0.000000 11 C 3.489916 3.017103 1.518607 2.163522 2.168415 12 H 4.065546 3.978076 2.154117 2.346677 3.058874 13 H 4.233249 3.481163 2.153763 2.599159 2.359282 14 C 2.163587 2.168468 2.566497 3.489899 3.016886 15 H 2.346680 3.058884 3.306556 4.065724 3.977989 16 H 2.599363 2.359251 3.318310 4.233060 3.480690 11 12 13 14 15 11 C 0.000000 12 H 1.123079 0.000000 13 H 1.122342 1.800654 0.000000 14 C 1.518401 2.156482 2.166116 0.000000 15 H 2.156460 2.231993 2.878775 1.123080 0.000000 16 H 2.166113 2.878949 2.260534 1.122345 1.800652 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 0.668546 -1.291415 -0.157066 2 1 0 1.262227 -2.160130 -0.472048 3 6 0 -0.669178 -1.291098 -0.157089 4 1 0 -1.263252 -2.159528 -0.472124 5 6 0 -1.409687 -0.089226 0.298320 6 1 0 -2.469235 -0.119847 -0.069135 7 1 0 -1.449051 -0.101870 1.422586 8 6 0 1.409599 -0.089898 0.298390 9 1 0 2.469172 -0.121055 -0.068937 10 1 0 1.448809 -0.102461 1.422658 11 6 0 0.759517 1.201164 -0.167142 12 1 0 1.116315 1.420527 -1.209198 13 1 0 1.130876 2.037823 0.482277 14 6 0 -0.758885 1.201602 -0.167031 15 1 0 -1.115677 1.421423 -1.208993 16 1 0 -1.129658 2.038344 0.482622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777088 4.6608219 2.6081341 ********************************************************************** 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 -- -1.42115 -1.15813 -1.15418 -0.88321 -0.83652 Alpha occ. eigenvalues -- -0.64855 -0.62432 -0.60064 -0.53231 -0.50165 Alpha occ. eigenvalues -- -0.50146 -0.47877 -0.47295 -0.42288 -0.42032 Alpha occ. eigenvalues -- -0.39663 -0.35153 Alpha virt. eigenvalues -- 0.04865 0.13672 0.14326 0.14436 0.15822 Alpha virt. eigenvalues -- 0.15985 0.16471 0.16616 0.17327 0.17801 Alpha virt. eigenvalues -- 0.18070 0.18463 0.18971 0.19435 0.19520 Alpha virt. eigenvalues -- 0.21309 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167149 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167148 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129244 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917546 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913160 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129245 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917548 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149827 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922298 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924650 0.000000 0.000000 0.000000 14 C 0.000000 4.149824 0.000000 0.000000 15 H 0.000000 0.000000 0.922299 0.000000 16 H 0.000000 0.000000 0.000000 0.924651 Mulliken charges: 1 1 C -0.167149 2 H 0.123874 3 C -0.167148 4 H 0.123874 5 C -0.129244 6 H 0.082454 7 H 0.086840 8 C -0.129245 9 H 0.082452 10 H 0.086842 11 C -0.149827 12 H 0.077702 13 H 0.075350 14 C -0.149824 15 H 0.077701 16 H 0.075349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043275 3 C -0.043274 5 C 0.040050 8 C 0.040048 11 C 0.003225 14 C 0.003226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2125 Z= 0.1185 Tot= 0.2433 N-N= 1.451906666335D+02 E-N=-2.459516995596D+02 KE=-2.164124748545D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|LH2213|25-Jan-2016| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-5.142540153,1.5932902338,-0.6647981779|H,-5.081529025,2. 1679122708,0.2692377645|C,-5.8137572547,0.440252156,-0.7621561763|H,-6 .348688989,-0.0089135698,0.0854508891|C,-5.871115097,-0.2762381451,-2. 0596916668|H,-6.1656652477,-1.3472960345,-1.9025958814|H,-6.6722821232 ,0.1978400693,-2.6914073179|C,-4.4565269095,2.153826249,-1.8545151356| H,-3.6878686968,2.90937332,-1.5432150112|H,-5.218216599,2.6956082834,- 2.4805942803|C,-3.7872083105,1.0805881055,-2.6949546618|H,-2.775338485 9,0.8683807507,-2.2563278523|H,-3.6111050983,1.4954871764,-3.722815528 2|C,-4.5491348889,-0.2281389749,-2.8056058735|H,-3.8952383934,-1.05543 93979,-2.4192105498|H,-4.7456223281,-0.4527815328,-3.8875421405||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0109961|RMSD=7.993e-009|RMSF=4.406 e-005|Dipole=0.0115892,0.0012685,-0.0950097|PG=C01 [X(C6H10)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:26:22 2016.