Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9764. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_ level_try_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=3900000,71=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 1.41465 0.17795 -0.31464 H 1.42371 0.68311 0.6747 H 2.47453 0.06848 -0.61096 C 0.6684 1.30156 -0.1699 C -0.66926 1.30114 -0.16984 C -1.4146 -0.26169 0.84826 H 1.26353 2.14316 -0.50645 H -1.26494 2.14237 -0.50633 H -2.47455 -0.09268 0.58167 H -1.42346 -0.74359 1.84913 C -0.77 -1.2145 -0.17563 H -1.14151 -2.24024 0.00464 H -1.12478 -0.93599 -1.18726 C 0.77076 -1.21407 -0.17545 H 1.12584 -1.85088 -1.00925 H 1.14254 -1.69093 0.75032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.3566 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3377 estimate D2E/DX2 ! ! R6 R(4,7) 1.0843 estimate D2E/DX2 ! ! R7 R(5,6) 2.0086 estimate D2E/DX2 ! ! R8 R(5,8) 1.0843 estimate D2E/DX2 ! ! R9 R(6,9) 1.106 estimate D2E/DX2 ! ! R10 R(6,10) 1.1109 estimate D2E/DX2 ! ! R11 R(6,11) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1076 estimate D2E/DX2 ! ! R14 R(11,14) 1.5408 estimate D2E/DX2 ! ! R15 R(14,15) 1.1076 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0107 estimate D2E/DX2 ! ! A2 A(2,1,4) 62.1491 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5089 estimate D2E/DX2 ! ! A4 A(3,1,4) 129.6239 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5984 estimate D2E/DX2 ! ! A6 A(4,1,14) 120.5988 estimate D2E/DX2 ! ! A7 A(1,4,5) 123.3559 estimate D2E/DX2 ! ! A8 A(1,4,7) 107.9284 estimate D2E/DX2 ! ! A9 A(5,4,7) 123.3058 estimate D2E/DX2 ! ! A10 A(4,5,6) 111.7982 estimate D2E/DX2 ! ! A11 A(4,5,8) 123.3062 estimate D2E/DX2 ! ! A12 A(6,5,8) 123.8538 estimate D2E/DX2 ! ! A13 A(5,6,9) 96.5779 estimate D2E/DX2 ! ! A14 A(5,6,10) 142.8598 estimate D2E/DX2 ! ! A15 A(5,6,11) 89.3742 estimate D2E/DX2 ! ! A16 A(9,6,10) 106.0111 estimate D2E/DX2 ! ! A17 A(9,6,11) 109.5991 estimate D2E/DX2 ! ! A18 A(10,6,11) 109.5097 estimate D2E/DX2 ! ! A19 A(6,11,12) 108.9604 estimate D2E/DX2 ! ! A20 A(6,11,13) 108.5178 estimate D2E/DX2 ! ! A21 A(6,11,14) 114.7281 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9344 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.6462 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.6838 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.7296 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5182 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.9594 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.6832 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6461 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9341 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -111.0386 estimate D2E/DX2 ! ! D2 D(2,1,4,7) 94.2819 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 160.8227 estimate D2E/DX2 ! ! D4 D(3,1,4,7) 6.1432 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -13.7804 estimate D2E/DX2 ! ! D6 D(14,1,4,7) -168.46 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 81.1768 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -157.0737 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -42.1636 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -162.926 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -41.1765 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 73.7337 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 12.6636 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 134.4131 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -110.6767 estimate D2E/DX2 ! ! D16 D(1,4,5,6) 40.4219 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -150.8642 estimate D2E/DX2 ! ! D18 D(7,4,5,6) -168.7141 estimate D2E/DX2 ! ! D19 D(7,4,5,8) -0.0002 estimate D2E/DX2 ! ! D20 D(4,5,6,9) -173.1539 estimate D2E/DX2 ! ! D21 D(4,5,6,10) 59.1035 estimate D2E/DX2 ! ! D22 D(4,5,6,11) -63.495 estimate D2E/DX2 ! ! D23 D(8,5,6,9) 18.205 estimate D2E/DX2 ! ! D24 D(8,5,6,10) -109.5376 estimate D2E/DX2 ! ! D25 D(8,5,6,11) 127.8639 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -170.4693 estimate D2E/DX2 ! ! D27 D(5,6,11,13) -55.5584 estimate D2E/DX2 ! ! D28 D(5,6,11,14) 66.1904 estimate D2E/DX2 ! ! D29 D(9,6,11,12) -73.7088 estimate D2E/DX2 ! ! D30 D(9,6,11,13) 41.202 estimate D2E/DX2 ! ! D31 D(9,6,11,14) 162.9508 estimate D2E/DX2 ! ! D32 D(10,6,11,12) 42.1897 estimate D2E/DX2 ! ! D33 D(10,6,11,13) 157.1005 estimate D2E/DX2 ! ! D34 D(10,6,11,14) -81.1506 estimate D2E/DX2 ! ! D35 D(6,11,14,1) -52.77 estimate D2E/DX2 ! ! D36 D(6,11,14,15) -174.4296 estimate D2E/DX2 ! ! D37 D(6,11,14,16) 70.2022 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -175.7427 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 62.5978 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -52.7704 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 68.8884 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -52.7712 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -168.1394 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 1.414648 0.177953 -0.314636 2 1 0 1.423708 0.683108 0.674701 3 1 0 2.474532 0.068480 -0.610964 4 6 0 0.668400 1.301561 -0.169897 5 6 0 -0.669255 1.301144 -0.169835 6 6 0 -1.414595 -0.261690 0.848260 7 1 0 1.263525 2.143159 -0.506448 8 1 0 -1.264941 2.142366 -0.506326 9 1 0 -2.474553 -0.092677 0.581669 10 1 0 -1.423460 -0.743588 1.849132 11 6 0 -0.770001 -1.214495 -0.175631 12 1 0 -1.141505 -2.240243 0.004639 13 1 0 -1.124779 -0.935993 -1.187257 14 6 0 0.770759 -1.214074 -0.175452 15 1 0 1.125839 -1.850876 -1.009249 16 1 0 1.142543 -1.690932 0.750323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105961 1.770575 0.000000 4 C 1.356588 1.290861 2.230951 0.000000 5 C 2.371746 2.340023 3.405503 1.337655 0.000000 6 C 3.090345 2.996454 4.166972 2.796295 2.008606 7 H 1.980320 1.884813 2.404528 1.084310 2.134932 8 H 3.328042 3.279191 4.277337 2.134934 1.084307 9 H 4.000311 3.975794 5.093308 3.519504 2.401374 10 H 3.685918 3.394277 4.680371 3.554573 2.970855 11 C 2.594402 3.022635 3.516039 2.898201 2.517662 12 H 3.533203 3.946554 4.334154 3.981281 3.576994 13 H 2.907066 3.547276 3.781021 3.042558 2.499486 14 C 1.540033 2.179083 2.176570 2.517723 2.898274 15 H 2.163802 3.057039 2.379397 3.294179 3.723198 16 H 2.168157 2.391827 2.592841 3.166485 3.616880 6 7 8 9 10 6 C 0.000000 7 H 3.845889 0.000000 8 H 2.763473 2.528466 0.000000 9 H 1.105959 4.489565 2.764473 0.000000 10 H 1.110878 4.593686 3.728544 1.770577 0.000000 11 C 1.540030 3.939354 3.409229 2.176575 2.179089 12 H 2.168167 5.025892 4.414021 2.592686 2.391993 13 H 2.163795 3.955841 3.155885 2.379532 3.057105 14 C 2.594378 3.409309 3.939447 3.516079 3.022399 15 H 3.525571 4.027912 4.681318 4.311044 3.986898 16 H 2.931089 4.036627 4.697799 3.958061 2.947748 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107618 1.766908 0.000000 14 C 1.540760 2.177662 2.166597 0.000000 15 H 2.166589 2.514045 2.435975 1.107617 0.000000 16 H 2.177661 2.464684 3.076507 1.105747 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284997 0.692712 0.077072 2 1 0 -1.377159 0.171340 1.053664 3 1 0 -2.099238 1.440750 0.052597 4 6 0 -1.354247 -0.662078 0.068164 5 6 0 -0.325846 -1.448908 -0.267411 6 6 0 1.410026 -0.765699 0.477218 7 1 0 -2.391267 -0.942325 -0.079409 8 1 0 -0.447356 -2.429606 -0.713718 9 1 0 2.064443 -1.491281 -0.040869 10 1 0 1.926922 -0.510509 1.426821 11 6 0 1.260981 0.502245 -0.384058 12 1 0 2.202247 1.080651 -0.337843 13 1 0 1.143355 0.196895 -1.442237 14 6 0 0.076522 1.408561 0.002711 15 1 0 0.002154 2.230025 -0.736532 16 1 0 0.281261 1.893068 0.975342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8489069 4.0223381 2.4761623 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 145.5157988468 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(RPM6) = 0.239483681512 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0114 ********************************************************************** 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 -- -1.12526 -0.98028 -0.90012 -0.80863 -0.73011 Alpha occ. eigenvalues -- -0.63759 -0.61768 -0.56433 -0.52414 -0.50377 Alpha occ. eigenvalues -- -0.49668 -0.46428 -0.45035 -0.42540 -0.41259 Alpha occ. eigenvalues -- -0.35090 -0.29524 Alpha virt. eigenvalues -- 0.03681 0.06529 0.15231 0.15915 0.16496 Alpha virt. eigenvalues -- 0.17853 0.19630 0.21229 0.21497 0.22247 Alpha virt. eigenvalues -- 0.22485 0.22971 0.23638 0.23990 0.24178 Alpha virt. eigenvalues -- 0.24425 0.24983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.424159 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.758860 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.824521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141152 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.191566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855919 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.882936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858485 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.269012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884111 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.857035 0.000000 0.000000 0.000000 14 C 0.000000 4.187808 0.000000 0.000000 15 H 0.000000 0.000000 0.874177 0.000000 16 H 0.000000 0.000000 0.000000 0.886142 Mulliken charges: 1 1 C -0.424159 2 H 0.241140 3 H 0.175479 4 C -0.141152 5 C -0.191566 6 C -0.250387 7 H 0.146271 8 H 0.144081 9 H 0.117064 10 H 0.141515 11 C -0.269012 12 H 0.115889 13 H 0.142965 14 C -0.187808 15 H 0.125823 16 H 0.113858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007540 4 C 0.005120 5 C -0.047485 6 C 0.008191 11 C -0.010158 14 C 0.051873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3983 Y= 0.4673 Z= 1.0172 Tot= 1.1881 N-N= 1.455157988468D+02 E-N=-2.489829423055D+02 KE=-2.099498785080D+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 0.071770509 -0.144388725 0.004216213 2 1 0.066103099 -0.033840176 0.117437057 3 1 -0.009679897 0.008719048 -0.011839972 4 6 -0.113985326 0.120778314 -0.107088183 5 6 -0.033322759 -0.026417140 0.073876883 6 6 0.010120670 0.029601247 -0.086603800 7 1 -0.004411899 0.026871369 -0.004079304 8 1 -0.008062406 -0.017708845 0.015535744 9 1 0.007116290 0.003784035 0.004395492 10 1 0.018970883 0.034600068 -0.004814129 11 6 -0.003312189 0.000485244 0.007507329 12 1 0.001610207 -0.001713121 -0.000520109 13 1 0.000230891 -0.000666952 -0.001700367 14 6 -0.002565906 -0.000463585 -0.006312420 15 1 -0.000552128 0.000143130 -0.000514312 16 1 -0.000030039 0.000216090 0.000503879 ------------------------------------------------------------------- Cartesian Forces: Max 0.144388725 RMS 0.046456265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186004163 RMS 0.029354722 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 --- 0.00400 0.00757 0.01190 0.01902 0.02499 Eigenvalues --- 0.02878 0.03052 0.03304 0.04350 0.04706 Eigenvalues --- 0.04935 0.05499 0.05950 0.06614 0.07866 Eigenvalues --- 0.08505 0.08636 0.08638 0.09393 0.10553 Eigenvalues --- 0.12142 0.14426 0.15498 0.15922 0.16497 Eigenvalues --- 0.18606 0.21704 0.27301 0.27761 0.28090 Eigenvalues --- 0.32507 0.32507 0.32854 0.32854 0.33031 Eigenvalues --- 0.33032 0.33055 0.33055 0.35479 0.35479 Eigenvalues --- 0.51091 0.55731 RFO step: Lambda=-1.85556378D-01 EMin= 4.00046322D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.05468529 RMS(Int)= 0.00212401 Iteration 2 RMS(Cart)= 0.00206126 RMS(Int)= 0.00036347 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00036338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.08974 0.00000 0.08957 0.08957 2.18883 R2 2.08996 -0.00697 0.00000 -0.00688 -0.00688 2.08308 R3 2.56358 0.18600 0.00000 0.13509 0.13494 2.69852 R4 2.91024 -0.01211 0.00000 -0.01203 -0.01192 2.89832 R5 2.52780 0.00141 0.00000 0.00449 0.00423 2.53203 R6 2.04905 0.01970 0.00000 0.01858 0.01858 2.06763 R7 3.79572 -0.08441 0.00000 -0.16143 -0.16153 3.63419 R8 2.04904 -0.01413 0.00000 -0.01333 -0.01333 2.03572 R9 2.08996 -0.00730 0.00000 -0.00721 -0.00721 2.08275 R10 2.09925 -0.01950 0.00000 -0.01946 -0.01946 2.07979 R11 2.91023 -0.00776 0.00000 -0.01110 -0.01099 2.89925 R12 2.08955 0.00096 0.00000 0.00095 0.00095 2.09051 R13 2.09309 0.00131 0.00000 0.00130 0.00130 2.09439 R14 2.91161 0.00524 0.00000 -0.00008 0.00018 2.91180 R15 2.09309 0.00013 0.00000 0.00013 0.00013 2.09322 R16 2.08956 0.00032 0.00000 0.00031 0.00031 2.08987 A1 1.85024 -0.02003 0.00000 -0.03833 -0.03907 1.81116 A2 1.08471 0.07467 0.00000 0.14340 0.14397 1.22867 A3 1.91129 -0.04119 0.00000 -0.05864 -0.05805 1.85324 A4 2.26236 0.01067 0.00000 0.00750 0.00694 2.26931 A5 1.91285 0.02005 0.00000 0.01720 0.01640 1.92925 A6 2.10485 -0.03290 0.00000 -0.03002 -0.03095 2.07390 A7 2.15297 -0.00600 0.00000 0.00426 0.00373 2.15670 A8 1.88371 0.02407 0.00000 0.03253 0.03278 1.91648 A9 2.15209 -0.01221 0.00000 -0.02219 -0.02246 2.12963 A10 1.95125 0.00632 0.00000 0.00915 0.00870 1.95995 A11 2.15210 0.01658 0.00000 0.02500 0.02519 2.17729 A12 2.16166 -0.02210 0.00000 -0.03257 -0.03231 2.12935 A13 1.68560 -0.01149 0.00000 -0.01238 -0.01305 1.67255 A14 2.49337 -0.02143 0.00000 -0.04228 -0.04250 2.45087 A15 1.55987 0.03060 0.00000 0.03783 0.03760 1.59747 A16 1.85024 0.01217 0.00000 0.01591 0.01509 1.86533 A17 1.91287 0.00296 0.00000 0.00906 0.00914 1.92201 A18 1.91130 -0.00842 0.00000 0.00098 0.00203 1.91334 A19 1.90172 0.00952 0.00000 0.01728 0.01737 1.91908 A20 1.89399 -0.01449 0.00000 -0.01593 -0.01625 1.87774 A21 2.00238 0.01164 0.00000 0.00444 0.00494 2.00732 A22 1.84890 0.00158 0.00000 0.00005 0.00023 1.84913 A23 1.91369 -0.01718 0.00000 -0.01842 -0.01869 1.89500 A24 1.89689 0.00819 0.00000 0.01221 0.01220 1.90909 A25 2.00241 0.00636 0.00000 -0.00243 -0.00201 2.00040 A26 1.89400 0.01000 0.00000 0.01714 0.01722 1.91122 A27 1.90170 -0.01380 0.00000 -0.01558 -0.01587 1.88583 A28 1.89688 -0.01280 0.00000 -0.01474 -0.01498 1.88190 A29 1.91368 0.00867 0.00000 0.01541 0.01541 1.92910 A30 1.84890 0.00127 0.00000 0.00050 0.00067 1.84957 D1 -1.93799 0.02170 0.00000 0.04659 0.04725 -1.89074 D2 1.64553 0.01109 0.00000 0.01970 0.01974 1.66527 D3 2.80689 -0.00723 0.00000 -0.01637 -0.01617 2.79072 D4 0.10722 -0.01783 0.00000 -0.04326 -0.04368 0.06354 D5 -0.24051 0.02481 0.00000 0.06293 0.06276 -0.17776 D6 -2.94018 0.01420 0.00000 0.03604 0.03524 -2.90494 D7 1.41680 0.04444 0.00000 0.09228 0.09204 1.50884 D8 -2.74145 0.03969 0.00000 0.08440 0.08416 -2.65729 D9 -0.73589 0.03924 0.00000 0.08591 0.08557 -0.65032 D10 -2.84359 0.00831 0.00000 0.02261 0.02275 -2.82085 D11 -0.71867 0.00356 0.00000 0.01473 0.01486 -0.70380 D12 1.28690 0.00311 0.00000 0.01624 0.01628 1.30317 D13 0.22102 -0.01772 0.00000 -0.04213 -0.04161 0.17941 D14 2.34595 -0.02246 0.00000 -0.05001 -0.04949 2.29646 D15 -1.93167 -0.02291 0.00000 -0.04850 -0.04808 -1.97975 D16 0.70549 -0.01811 0.00000 -0.03973 -0.04011 0.66538 D17 -2.63308 -0.01658 0.00000 -0.03536 -0.03533 -2.66841 D18 -2.94462 0.00320 0.00000 0.00595 0.00522 -2.93940 D19 0.00000 0.00473 0.00000 0.01031 0.00999 0.00999 D20 -3.02211 -0.00308 0.00000 -0.00636 -0.00609 -3.02819 D21 1.03155 0.01751 0.00000 0.03256 0.03200 1.06355 D22 -1.10820 0.00319 0.00000 0.00688 0.00695 -1.10125 D23 0.31774 -0.00978 0.00000 -0.01844 -0.01819 0.29955 D24 -1.91179 0.01080 0.00000 0.02047 0.01990 -1.89189 D25 2.23165 -0.00352 0.00000 -0.00520 -0.00515 2.22650 D26 -2.97525 0.00447 0.00000 0.00737 0.00781 -2.96744 D27 -0.96968 0.00364 0.00000 0.00806 0.00837 -0.96130 D28 1.15524 0.01129 0.00000 0.01494 0.01527 1.17051 D29 -1.28646 0.00329 0.00000 0.00802 0.00809 -1.27838 D30 0.71911 0.00246 0.00000 0.00871 0.00865 0.72777 D31 2.84403 0.01011 0.00000 0.01558 0.01555 2.85958 D32 0.73635 0.01483 0.00000 0.03285 0.03282 0.76917 D33 2.74192 0.01400 0.00000 0.03354 0.03339 2.77532 D34 -1.41635 0.02165 0.00000 0.04042 0.04029 -1.37606 D35 -0.92101 0.01828 0.00000 0.03426 0.03460 -0.88641 D36 -3.04437 0.01059 0.00000 0.02478 0.02492 -3.01945 D37 1.22526 0.01148 0.00000 0.02400 0.02422 1.24948 D38 -3.06729 0.01071 0.00000 0.02265 0.02282 -3.04447 D39 1.09254 0.00302 0.00000 0.01317 0.01313 1.10567 D40 -0.92102 0.00390 0.00000 0.01238 0.01244 -0.90858 D41 1.20233 0.01360 0.00000 0.02582 0.02608 1.22841 D42 -0.92103 0.00591 0.00000 0.01634 0.01639 -0.90464 D43 -2.93459 0.00679 0.00000 0.01555 0.01569 -2.91889 Item Value Threshold Converged? Maximum Force 0.186004 0.000450 NO RMS Force 0.029355 0.000300 NO Maximum Displacement 0.216311 0.001800 NO RMS Displacement 0.055336 0.001200 NO Predicted change in Energy=-8.380066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441167 0.151404 -0.298512 2 1 0 1.516416 0.568641 0.779385 3 1 0 2.492316 0.049497 -0.614432 4 6 0 0.627316 1.318654 -0.178720 5 6 0 -0.712156 1.289433 -0.162242 6 6 0 -1.397099 -0.221270 0.810925 7 1 0 1.184261 2.195744 -0.521758 8 1 0 -1.347957 2.097570 -0.483407 9 1 0 -2.454748 -0.051219 0.551736 10 1 0 -1.381871 -0.657150 1.821395 11 6 0 -0.761186 -1.201915 -0.182941 12 1 0 -1.130910 -2.226753 0.008882 13 1 0 -1.121487 -0.932832 -1.195917 14 6 0 0.779459 -1.226985 -0.178092 15 1 0 1.110745 -1.870774 -1.016392 16 1 0 1.156599 -1.708841 0.743117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.158279 0.000000 3 H 1.102318 1.778937 0.000000 4 C 1.427997 1.506978 2.297570 0.000000 5 C 2.439360 2.524428 3.465625 1.339892 0.000000 6 C 3.070096 3.018862 4.151205 2.729289 1.923128 7 H 2.072478 2.109683 2.515149 1.094143 2.132381 8 H 3.406018 3.483806 4.354247 2.145052 1.077254 9 H 3.992759 4.025692 5.083653 3.450976 2.311653 10 H 3.621782 3.314878 4.630543 3.455588 2.858762 11 C 2.587506 3.041121 3.512476 2.877711 2.491916 12 H 3.516490 3.926353 4.324072 3.961876 3.545166 13 H 2.923713 3.621433 3.789811 3.026911 2.484854 14 C 1.533726 2.164288 2.180292 2.550181 2.925325 15 H 2.171114 3.056163 2.399531 3.332844 3.746925 16 H 2.150926 2.306016 2.592070 3.208683 3.647131 6 7 8 9 10 6 C 0.000000 7 H 3.779076 0.000000 8 H 2.656074 2.534410 0.000000 9 H 1.102142 4.409492 2.629411 0.000000 10 H 1.100579 4.496043 3.591900 1.769251 0.000000 11 C 1.534216 3.929841 3.364697 2.175317 2.167806 12 H 2.176257 5.019968 4.357664 2.603879 2.410776 13 H 2.147020 3.944484 3.121266 2.368357 3.041048 14 C 2.593650 3.463675 3.958761 3.517836 2.999001 15 H 3.514148 4.097150 4.698622 4.299134 3.967248 16 H 2.956153 4.104444 4.718679 3.978211 2.951706 11 12 13 14 15 11 C 0.000000 12 H 1.106248 0.000000 13 H 1.108306 1.768010 0.000000 14 C 1.540857 2.164257 2.176256 0.000000 15 H 2.155491 2.490568 2.427926 1.107684 0.000000 16 H 2.189168 2.457647 3.090585 1.105913 1.767540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335349 0.638472 0.077160 2 1 0 -1.391381 0.221764 1.156431 3 1 0 -2.201095 1.317777 0.012868 4 6 0 -1.282977 -0.788160 0.043199 5 6 0 -0.176341 -1.482029 -0.255482 6 6 0 1.409264 -0.677691 0.477540 7 1 0 -2.285133 -1.191937 -0.129422 8 1 0 -0.168216 -2.468366 -0.688553 9 1 0 2.119675 -1.360587 -0.016105 10 1 0 1.850807 -0.404110 1.447831 11 6 0 1.212119 0.583890 -0.372969 12 1 0 2.110057 1.226804 -0.308515 13 1 0 1.140718 0.265843 -1.432257 14 6 0 -0.023736 1.428839 -0.008326 15 1 0 -0.123142 2.229378 -0.767417 16 1 0 0.129837 1.943505 0.958409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7035828 4.1469822 2.4834251 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 145.2212220931 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999333 0.003102 0.006115 -0.035871 Ang= 4.19 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(RPM6) = 0.163142680117 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0078 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 0.025711663 -0.050888491 0.054132915 2 1 0.042122290 -0.031966105 0.047818260 3 1 -0.011960504 0.011917321 -0.013468909 4 6 -0.056339687 0.048753321 -0.091499263 5 6 -0.013773565 -0.039434347 0.079284740 6 6 0.010741974 0.038146299 -0.086585752 7 1 -0.004733465 0.011741039 0.000093269 8 1 -0.006214844 -0.013102455 0.013397431 9 1 0.002682502 0.000418298 0.004779200 10 1 0.017497267 0.031870108 -0.002031172 11 6 -0.002506005 -0.004191768 0.004958313 12 1 -0.000063385 -0.001010240 0.000072806 13 1 0.001648159 -0.001921104 -0.002481433 14 6 -0.003740144 0.000411783 -0.008366289 15 1 0.000680695 0.000521054 -0.000512570 16 1 -0.001752951 -0.001264713 0.000408453 ------------------------------------------------------------------- Cartesian Forces: Max 0.091499263 RMS 0.030553982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086572319 RMS 0.017468107 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= -7.63D-02 DEPred=-8.38D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1379D+00 Trust test= 9.11D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09329014 RMS(Int)= 0.01798294 Iteration 2 RMS(Cart)= 0.02584080 RMS(Int)= 0.00231051 Iteration 3 RMS(Cart)= 0.00038452 RMS(Int)= 0.00228383 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00228383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18883 0.03572 0.17915 0.00000 0.17915 2.36798 R2 2.08308 -0.00865 -0.01377 0.00000 -0.01377 2.06931 R3 2.69852 0.07686 0.26989 0.00000 0.26881 2.96734 R4 2.89832 -0.00539 -0.02384 0.00000 -0.02331 2.87501 R5 2.53203 -0.01018 0.00845 0.00000 0.00693 2.53896 R6 2.06763 0.00697 0.03717 0.00000 0.03717 2.10480 R7 3.63419 -0.08657 -0.32306 0.00000 -0.32315 3.31104 R8 2.03572 -0.01016 -0.02666 0.00000 -0.02666 2.00906 R9 2.08275 -0.00363 -0.01443 0.00000 -0.01443 2.06832 R10 2.07979 -0.01424 -0.03892 0.00000 -0.03892 2.04087 R11 2.89925 -0.00620 -0.02197 0.00000 -0.02155 2.87770 R12 2.09051 0.00097 0.00190 0.00000 0.00190 2.09241 R13 2.09439 0.00127 0.00260 0.00000 0.00260 2.09699 R14 2.91180 0.00062 0.00037 0.00000 0.00194 2.91374 R15 2.09322 0.00029 0.00025 0.00000 0.00025 2.09347 R16 2.08987 0.00029 0.00063 0.00000 0.00063 2.09050 A1 1.81116 -0.01326 -0.07815 0.00000 -0.08278 1.72838 A2 1.22867 0.04404 0.28794 0.00000 0.28945 1.51813 A3 1.85324 -0.01971 -0.11611 0.00000 -0.11017 1.74307 A4 2.26931 -0.00284 0.01389 0.00000 0.00957 2.27888 A5 1.92925 0.01665 0.03280 0.00000 0.02812 1.95737 A6 2.07390 -0.01691 -0.06190 0.00000 -0.06693 2.00696 A7 2.15670 -0.00233 0.00746 0.00000 0.00378 2.16048 A8 1.91648 0.01396 0.06556 0.00000 0.06684 1.98333 A9 2.12963 -0.00633 -0.04492 0.00000 -0.04585 2.08378 A10 1.95995 0.00985 0.01740 0.00000 0.01479 1.97474 A11 2.17729 0.01089 0.05039 0.00000 0.05154 2.22883 A12 2.12935 -0.01991 -0.06462 0.00000 -0.06321 2.06614 A13 1.67255 -0.00436 -0.02611 0.00000 -0.02990 1.64265 A14 2.45087 -0.02391 -0.08501 0.00000 -0.08597 2.36490 A15 1.59747 0.02259 0.07520 0.00000 0.07356 1.67103 A16 1.86533 0.00807 0.03018 0.00000 0.02511 1.89044 A17 1.92201 0.00252 0.01828 0.00000 0.01888 1.94088 A18 1.91334 -0.00140 0.00407 0.00000 0.00978 1.92312 A19 1.91908 0.00988 0.03473 0.00000 0.03525 1.95434 A20 1.87774 -0.00763 -0.03250 0.00000 -0.03468 1.84306 A21 2.00732 0.00002 0.00987 0.00000 0.01324 2.02056 A22 1.84913 -0.00016 0.00045 0.00000 0.00163 1.85076 A23 1.89500 -0.00844 -0.03738 0.00000 -0.03919 1.85580 A24 1.90909 0.00645 0.02439 0.00000 0.02422 1.93331 A25 2.00040 0.00071 -0.00402 0.00000 -0.00179 1.99861 A26 1.91122 0.00910 0.03443 0.00000 0.03515 1.94637 A27 1.88583 -0.00872 -0.03173 0.00000 -0.03349 1.85234 A28 1.88190 -0.00890 -0.02995 0.00000 -0.03164 1.85027 A29 1.92910 0.00762 0.03083 0.00000 0.03132 1.96042 A30 1.84957 0.00041 0.00135 0.00000 0.00238 1.85196 D1 -1.89074 0.01771 0.09451 0.00000 0.10034 -1.79040 D2 1.66527 0.00588 0.03948 0.00000 0.04160 1.70687 D3 2.79072 -0.00188 -0.03233 0.00000 -0.03119 2.75953 D4 0.06354 -0.01371 -0.08736 0.00000 -0.08992 -0.02638 D5 -0.17776 0.02153 0.12551 0.00000 0.12374 -0.05402 D6 -2.90494 0.00970 0.07049 0.00000 0.06500 -2.83994 D7 1.50884 0.02901 0.18408 0.00000 0.18375 1.69260 D8 -2.65729 0.02477 0.16832 0.00000 0.16766 -2.48963 D9 -0.65032 0.02529 0.17114 0.00000 0.16992 -0.48040 D10 -2.82085 0.01103 0.04550 0.00000 0.04632 -2.77453 D11 -0.70380 0.00679 0.02973 0.00000 0.03023 -0.67357 D12 1.30317 0.00731 0.03255 0.00000 0.03249 1.33566 D13 0.17941 -0.00924 -0.08322 0.00000 -0.07976 0.09965 D14 2.29646 -0.01349 -0.09899 0.00000 -0.09585 2.20061 D15 -1.97975 -0.01296 -0.09616 0.00000 -0.09359 -2.07335 D16 0.66538 -0.01690 -0.08022 0.00000 -0.08185 0.58353 D17 -2.66841 -0.01450 -0.07067 0.00000 -0.07009 -2.73850 D18 -2.93940 0.00102 0.01043 0.00000 0.00648 -2.93292 D19 0.00999 0.00342 0.01999 0.00000 0.01824 0.02823 D20 -3.02819 -0.00138 -0.01218 0.00000 -0.01036 -3.03856 D21 1.06355 0.01413 0.06400 0.00000 0.06026 1.12381 D22 -1.10125 0.00355 0.01390 0.00000 0.01432 -1.08692 D23 0.29955 -0.00747 -0.03637 0.00000 -0.03442 0.26513 D24 -1.89189 0.00804 0.03980 0.00000 0.03620 -1.85569 D25 2.22650 -0.00254 -0.01029 0.00000 -0.00973 2.21677 D26 -2.96744 -0.00077 0.01561 0.00000 0.01830 -2.94915 D27 -0.96130 -0.00002 0.01675 0.00000 0.01864 -0.94266 D28 1.17051 0.00259 0.03053 0.00000 0.03238 1.20289 D29 -1.27838 0.00316 0.01617 0.00000 0.01670 -1.26168 D30 0.72777 0.00392 0.01731 0.00000 0.01704 0.74480 D31 2.85958 0.00652 0.03110 0.00000 0.03078 2.89036 D32 0.76917 0.01364 0.06565 0.00000 0.06556 0.83473 D33 2.77532 0.01439 0.06679 0.00000 0.06590 2.84122 D34 -1.37606 0.01700 0.08057 0.00000 0.07965 -1.29641 D35 -0.88641 0.01562 0.06920 0.00000 0.07130 -0.81511 D36 -3.01945 0.01005 0.04983 0.00000 0.05086 -2.96859 D37 1.24948 0.01055 0.04844 0.00000 0.04994 1.29942 D38 -3.04447 0.00923 0.04564 0.00000 0.04665 -2.99782 D39 1.10567 0.00367 0.02627 0.00000 0.02621 1.13188 D40 -0.90858 0.00416 0.02487 0.00000 0.02529 -0.88329 D41 1.22841 0.01058 0.05216 0.00000 0.05373 1.28214 D42 -0.90464 0.00501 0.03279 0.00000 0.03329 -0.87134 D43 -2.91889 0.00551 0.03139 0.00000 0.03237 -2.88652 Item Value Threshold Converged? Maximum Force 0.086572 0.000450 NO RMS Force 0.017468 0.000300 NO Maximum Displacement 0.504002 0.001800 NO RMS Displacement 0.113932 0.001200 NO Predicted change in Energy=-5.014026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495628 0.104888 -0.256745 2 1 0 1.718510 0.301935 0.960507 3 1 0 2.528819 0.015705 -0.608394 4 6 0 0.540603 1.349954 -0.198328 5 6 0 -0.799158 1.262241 -0.148385 6 6 0 -1.364975 -0.139633 0.737363 7 1 0 1.013738 2.292828 -0.555689 8 1 0 -1.510137 1.997518 -0.438486 9 1 0 -2.417656 0.031689 0.491484 10 1 0 -1.306470 -0.479296 1.760869 11 6 0 -0.742324 -1.170356 -0.194773 12 1 0 -1.105663 -2.194430 0.018001 13 1 0 -1.113710 -0.917889 -1.209528 14 6 0 0.797685 -1.244724 -0.178955 15 1 0 1.080808 -1.898128 -1.027580 16 1 0 1.185167 -1.739100 0.731667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.253079 0.000000 3 H 1.095033 1.788849 0.000000 4 C 1.570247 1.956709 2.429276 0.000000 5 C 2.572401 2.913843 3.583419 1.343557 0.000000 6 C 3.038270 3.122924 4.122720 2.593379 1.752127 7 H 2.260236 2.599848 2.735606 1.113811 2.124758 8 H 3.556642 3.905938 4.502180 2.163920 1.063148 9 H 3.984846 4.171437 5.067308 3.311338 2.131485 10 H 3.501969 3.225121 4.535183 3.255194 2.633547 11 C 2.576532 3.091605 3.504027 2.828053 2.433704 12 H 3.482680 3.885371 4.299596 3.914032 3.474220 13 H 2.960154 3.770742 3.808015 2.983687 2.444982 14 C 1.521391 2.130363 2.184016 2.607456 2.972494 15 H 2.185941 3.033057 2.436229 3.395515 3.780898 16 H 2.115097 2.121944 2.584667 3.289774 3.704063 6 7 8 9 10 6 C 0.000000 7 H 3.639660 0.000000 8 H 2.443585 2.543795 0.000000 9 H 1.094507 4.240730 2.356464 0.000000 10 H 1.079981 4.293539 3.318622 1.762719 0.000000 11 C 1.522814 3.899700 3.268694 2.173154 2.149503 12 H 2.192467 4.995645 4.236084 2.626998 2.453487 13 H 2.111681 3.906693 3.041588 2.344230 3.008784 14 C 2.595758 3.564111 3.988175 3.523796 2.962477 15 H 3.491301 4.217973 4.715516 4.274459 3.935433 16 H 3.010241 4.235932 4.753550 4.021656 2.975672 11 12 13 14 15 11 C 0.000000 12 H 1.107255 0.000000 13 H 1.109682 1.771002 0.000000 14 C 1.541885 2.136227 2.195981 0.000000 15 H 2.132377 2.441657 2.410369 1.107818 0.000000 16 H 2.212913 2.442242 3.118887 1.106246 1.769500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510336 -0.211894 0.078246 2 1 0 -1.481306 -0.360589 1.322132 3 1 0 -2.595414 -0.181617 -0.065928 4 6 0 -0.502087 -1.412762 -0.005561 5 6 0 0.815660 -1.268100 -0.224105 6 6 0 1.473696 0.195729 0.478848 7 1 0 -0.988815 -2.389912 -0.226580 8 1 0 1.491693 -1.986488 -0.620567 9 1 0 2.465263 0.056249 0.036936 10 1 0 1.599455 0.580339 1.480156 11 6 0 0.631011 1.155286 -0.350667 12 1 0 0.977961 2.202209 -0.252725 13 1 0 0.809135 0.870906 -1.408397 14 6 0 -0.878036 1.167288 -0.034372 15 1 0 -1.353242 1.768054 -0.834697 16 1 0 -1.104181 1.687567 0.915338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370971 4.3179083 2.4946076 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 144.9493888388 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950975 0.002967 0.014497 -0.308915 Ang= 36.03 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(RPM6) = 0.944744254101E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0045 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 -0.022391583 0.036706256 0.106796588 2 1 0.005783891 -0.011092948 -0.035798760 3 1 -0.014126937 0.017014163 -0.015606918 4 6 0.014514384 -0.020082737 -0.064387307 5 6 0.017161867 -0.051073191 0.081133509 6 6 0.007465591 0.046071069 -0.079677976 7 1 -0.001955120 -0.011260370 0.004763110 8 1 -0.003663646 -0.002167298 0.006952287 9 1 -0.008566621 -0.007917327 0.006487401 10 1 0.014529401 0.025136979 0.005104551 11 6 -0.000395322 -0.014790291 0.000421689 12 1 -0.003572965 0.000453288 0.001268324 13 1 0.004460174 -0.004668730 -0.004373636 14 6 -0.007197498 0.000917473 -0.012642742 15 1 0.003408705 0.001128049 -0.000771586 16 1 -0.005454322 -0.004374384 0.000331466 ------------------------------------------------------------------- Cartesian Forces: Max 0.106796588 RMS 0.028879614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071910766 RMS 0.012915361 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00774 0.01303 0.01897 0.02714 Eigenvalues --- 0.02879 0.03115 0.03296 0.04501 0.04789 Eigenvalues --- 0.05048 0.05751 0.06553 0.07182 0.07799 Eigenvalues --- 0.08536 0.08741 0.08790 0.09487 0.11349 Eigenvalues --- 0.12323 0.14757 0.15154 0.15780 0.17514 Eigenvalues --- 0.18669 0.22208 0.27265 0.27777 0.28210 Eigenvalues --- 0.32449 0.32810 0.32854 0.32875 0.33025 Eigenvalues --- 0.33054 0.33055 0.34304 0.35451 0.35974 Eigenvalues --- 0.46786 0.55680 RFO step: Lambda=-8.87069753D-02 EMin= 3.78216604D-03 Quartic linear search produced a step of 0.38948. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.06722289 RMS(Int)= 0.03328004 Iteration 2 RMS(Cart)= 0.03132975 RMS(Int)= 0.01044208 Iteration 3 RMS(Cart)= 0.01336459 RMS(Int)= 0.00252721 Iteration 4 RMS(Cart)= 0.00003712 RMS(Int)= 0.00252708 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00252708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36798 -0.03549 0.06977 -0.12086 -0.05109 2.31689 R2 2.06931 -0.00970 -0.00536 -0.02211 -0.02747 2.04184 R3 2.96734 -0.04989 0.10470 -0.13693 -0.03344 2.93389 R4 2.87501 0.00717 -0.00908 0.01729 0.00824 2.88325 R5 2.53896 -0.02056 0.00270 -0.03340 -0.03185 2.50711 R6 2.10480 -0.01189 0.01448 -0.03511 -0.02064 2.08416 R7 3.31104 -0.07191 -0.12586 -0.39214 -0.51803 2.79301 R8 2.00906 -0.00095 -0.01038 0.00288 -0.00750 2.00156 R9 2.06832 0.00554 -0.00562 0.01718 0.01156 2.07988 R10 2.04087 -0.00228 -0.01516 0.00146 -0.01370 2.02717 R11 2.87770 0.00136 -0.00839 0.02097 0.01358 2.89128 R12 2.09241 0.00100 0.00074 0.00221 0.00295 2.09536 R13 2.09699 0.00144 0.00101 0.00328 0.00430 2.10129 R14 2.91374 -0.00558 0.00076 -0.01572 -0.01374 2.90000 R15 2.09347 0.00080 0.00010 0.00204 0.00213 2.09561 R16 2.09050 0.00032 0.00025 0.00071 0.00095 2.09146 A1 1.72838 -0.00175 -0.03224 0.00525 -0.02397 1.70441 A2 1.51813 0.00571 0.11274 0.04449 0.16037 1.67850 A3 1.74307 0.00653 -0.04291 0.06223 0.01967 1.76274 A4 2.27888 -0.01851 0.00373 -0.09116 -0.08990 2.18898 A5 1.95737 0.01059 0.01095 0.04533 0.04794 2.00531 A6 2.00696 0.00452 -0.02607 0.01120 -0.02294 1.98402 A7 2.16048 -0.00072 0.00147 -0.00531 -0.00898 2.15150 A8 1.98333 -0.00064 0.02603 -0.00383 0.02228 2.00561 A9 2.08378 0.00501 -0.01786 0.03397 0.01527 2.09905 A10 1.97474 0.01551 0.00576 0.07242 0.07526 2.05000 A11 2.22883 -0.00166 0.02007 -0.01546 0.00511 2.23395 A12 2.06614 -0.01297 -0.02462 -0.04818 -0.07228 1.99386 A13 1.64265 0.00774 -0.01165 0.05005 0.03394 1.67658 A14 2.36490 -0.02554 -0.03348 -0.14730 -0.18191 2.18299 A15 1.67103 0.01192 0.02865 0.07897 0.10687 1.77790 A16 1.89044 0.00118 0.00978 0.00250 0.00776 1.89820 A17 1.94088 -0.00067 0.00735 0.00730 0.01135 1.95223 A18 1.92312 0.00679 0.00381 0.02313 0.03321 1.95633 A19 1.95434 0.00845 0.01373 0.02218 0.03577 1.99011 A20 1.84306 0.00294 -0.01351 0.02219 0.00687 1.84993 A21 2.02056 -0.01464 0.00516 -0.05351 -0.04539 1.97516 A22 1.85076 -0.00269 0.00064 -0.00657 -0.00559 1.84518 A23 1.85580 0.00425 -0.01526 0.01915 0.00311 1.85891 A24 1.93331 0.00251 0.00943 -0.00059 0.00820 1.94151 A25 1.99861 -0.00535 -0.00070 -0.02260 -0.02233 1.97628 A26 1.94637 0.00623 0.01369 0.01541 0.02950 1.97587 A27 1.85234 -0.00077 -0.01304 0.01068 -0.00337 1.84897 A28 1.85027 -0.00296 -0.01232 0.00366 -0.00930 1.84097 A29 1.96042 0.00418 0.01220 -0.00367 0.00875 1.96917 A30 1.85196 -0.00076 0.00093 -0.00195 -0.00072 1.85123 D1 -1.79040 0.00787 0.03908 0.04876 0.08728 -1.70311 D2 1.70687 -0.00444 0.01620 -0.03475 -0.02063 1.68624 D3 2.75953 0.00688 -0.01215 0.01153 0.00603 2.76556 D4 -0.02638 -0.00542 -0.03502 -0.07197 -0.10189 -0.12827 D5 -0.05402 0.01783 0.04819 0.13834 0.18154 0.12752 D6 -2.83994 0.00553 0.02532 0.05484 0.07363 -2.76631 D7 1.69260 0.01005 0.07157 0.05425 0.12566 1.81825 D8 -2.48963 0.00701 0.06530 0.05440 0.11920 -2.37043 D9 -0.48040 0.00881 0.06618 0.06595 0.13151 -0.34889 D10 -2.77453 0.01410 0.01804 0.10169 0.12256 -2.65197 D11 -0.67357 0.01106 0.01177 0.10183 0.11610 -0.55747 D12 1.33566 0.01287 0.01265 0.11338 0.12841 1.46407 D13 0.09965 -0.00024 -0.03107 -0.02684 -0.05843 0.04122 D14 2.20061 -0.00328 -0.03733 -0.02669 -0.06489 2.13572 D15 -2.07335 -0.00147 -0.03645 -0.01514 -0.05258 -2.12592 D16 0.58353 -0.01557 -0.03188 -0.12890 -0.16356 0.41997 D17 -2.73850 -0.01082 -0.02730 -0.07428 -0.10155 -2.84005 D18 -2.93292 -0.00376 0.00252 -0.04865 -0.04916 -2.98208 D19 0.02823 0.00099 0.00710 0.00598 0.01286 0.04109 D20 -3.03856 0.00130 -0.00404 0.02604 0.02181 -3.01675 D21 1.12381 0.00795 0.02347 0.06445 0.08286 1.20667 D22 -1.08692 0.00310 0.00558 0.04960 0.05777 -1.02916 D23 0.26513 -0.00389 -0.01341 -0.02523 -0.03799 0.22714 D24 -1.85569 0.00275 0.01410 0.01318 0.02305 -1.83263 D25 2.21677 -0.00210 -0.00379 -0.00167 -0.00204 2.21473 D26 -2.94915 -0.00791 0.00713 -0.03225 -0.02357 -2.97272 D27 -0.94266 -0.00522 0.00726 -0.01628 -0.00771 -0.95038 D28 1.20289 -0.00922 0.01261 -0.03479 -0.02081 1.18208 D29 -1.26168 0.00516 0.00650 0.05479 0.06165 -1.20003 D30 0.74480 0.00786 0.00664 0.07075 0.07751 0.82231 D31 2.89036 0.00386 0.01199 0.05225 0.06441 2.95477 D32 0.83473 0.01070 0.02553 0.07798 0.10257 0.93730 D33 2.84122 0.01339 0.02567 0.09394 0.11842 2.95964 D34 -1.29641 0.00939 0.03102 0.07544 0.10532 -1.19109 D35 -0.81511 0.01110 0.02777 0.06704 0.09616 -0.71894 D36 -2.96859 0.00878 0.01981 0.05928 0.07976 -2.88883 D37 1.29942 0.00929 0.01945 0.06134 0.08169 1.38112 D38 -2.99782 0.00684 0.01817 0.06001 0.07862 -2.91920 D39 1.13188 0.00452 0.01021 0.05225 0.06222 1.19410 D40 -0.88329 0.00503 0.00985 0.05431 0.06415 -0.81915 D41 1.28214 0.00641 0.02093 0.05746 0.07937 1.36151 D42 -0.87134 0.00409 0.01297 0.04970 0.06297 -0.80837 D43 -2.88652 0.00461 0.01261 0.05176 0.06490 -2.82161 Item Value Threshold Converged? Maximum Force 0.071911 0.000450 NO RMS Force 0.012915 0.000300 NO Maximum Displacement 0.436879 0.001800 NO RMS Displacement 0.096487 0.001200 NO Predicted change in Energy=-6.137562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482023 0.100911 -0.180936 2 1 0 1.802314 0.210071 0.997489 3 1 0 2.477292 0.104481 -0.601531 4 6 0 0.494099 1.298476 -0.196989 5 6 0 -0.818384 1.161185 -0.060317 6 6 0 -1.308355 -0.047030 0.635829 7 1 0 0.917996 2.245444 -0.571063 8 1 0 -1.575888 1.860696 -0.302661 9 1 0 -2.375953 0.126272 0.431930 10 1 0 -1.185214 -0.248109 1.682326 11 6 0 -0.736319 -1.166399 -0.236347 12 1 0 -1.125150 -2.174904 0.011048 13 1 0 -1.082812 -0.955532 -1.271684 14 6 0 0.793975 -1.260851 -0.170611 15 1 0 1.087662 -1.905357 -1.023913 16 1 0 1.153578 -1.776152 0.740459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.226045 0.000000 3 H 1.080496 1.738853 0.000000 4 C 1.552550 2.079141 2.349964 0.000000 5 C 2.535864 2.981883 3.503001 1.326703 0.000000 6 C 2.911220 3.142158 3.985616 2.398502 1.477996 7 H 2.251521 2.717557 2.648783 1.102891 2.109857 8 H 3.530224 3.978341 4.427401 2.147581 1.059178 9 H 3.906434 4.217202 4.962107 3.163353 1.933745 10 H 3.272264 3.099073 4.330620 2.956999 2.271008 11 C 2.555423 3.140330 3.475024 2.755192 2.335673 12 H 3.466056 3.902719 4.306790 3.837918 3.350923 13 H 2.980635 3.851198 3.774529 2.953332 2.453125 14 C 1.525750 2.131857 2.209837 2.576970 2.911722 15 H 2.211616 3.011947 2.479703 3.361646 3.737006 16 H 2.116651 2.105233 2.662694 3.281320 3.627372 6 7 8 9 10 6 C 0.000000 7 H 3.415942 0.000000 8 H 2.142838 2.537623 0.000000 9 H 1.100625 4.043140 2.046448 0.000000 10 H 1.072732 3.964727 2.922303 1.766780 0.000000 11 C 1.530000 3.806503 3.142065 2.192257 2.173952 12 H 2.225256 4.904363 4.072793 2.652746 2.551336 13 H 2.124818 3.839316 3.018819 2.396835 3.039261 14 C 2.558026 3.531267 3.921447 3.512209 2.894168 15 H 3.456735 4.178877 4.668818 4.271256 3.903353 16 H 3.010303 4.236605 4.665270 4.021442 2.948215 11 12 13 14 15 11 C 0.000000 12 H 1.108818 0.000000 13 H 1.111956 1.770329 0.000000 14 C 1.534615 2.133433 2.197251 0.000000 15 H 2.119723 2.457710 2.382124 1.108948 0.000000 16 H 2.213066 2.425622 3.118265 1.106751 1.770324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340146 -0.683871 0.088084 2 1 0 -1.416184 -0.832084 1.302760 3 1 0 -2.315884 -1.072463 -0.165697 4 6 0 0.003728 -1.440965 -0.088621 5 6 0 1.178701 -0.829785 -0.166319 6 6 0 1.290142 0.512582 0.442043 7 1 0 -0.094316 -2.497425 -0.389699 8 1 0 2.094135 -1.220359 -0.528660 9 1 0 2.302905 0.726091 0.067746 10 1 0 1.261298 0.716612 1.494798 11 6 0 0.222619 1.295312 -0.325179 12 1 0 0.246770 2.388858 -0.143384 13 1 0 0.461753 1.163739 -1.403117 14 6 0 -1.206772 0.832719 -0.012303 15 1 0 -1.841684 1.275657 -0.806317 16 1 0 -1.588421 1.235424 0.945335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8875459 4.4537544 2.6231810 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 146.9675217512 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986406 -0.018663 0.008533 -0.163042 Ang= -18.92 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(RPM6) = 0.420719835651E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0020 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 -0.016873397 0.027558837 0.087098071 2 1 -0.003418006 -0.002439922 -0.033459019 3 1 -0.006970096 0.010092519 -0.017158914 4 6 0.044748841 -0.006989588 -0.049379004 5 6 0.023157909 0.016645966 0.031970004 6 6 -0.023266529 -0.017272740 -0.028139137 7 1 0.001358388 -0.007359131 0.002732964 8 1 -0.002991212 0.015988333 -0.002688723 9 1 -0.019395655 -0.019883203 0.010464265 10 1 0.008623425 0.008712105 0.010131995 11 6 -0.003125925 -0.021864899 0.001329892 12 1 -0.004686896 0.003535581 0.002443590 13 1 0.004099960 -0.004576292 -0.002271981 14 6 -0.001221172 -0.000813604 -0.012728907 15 1 0.005729260 0.002996747 -0.000122465 16 1 -0.005768895 -0.004330709 -0.000222630 ------------------------------------------------------------------- Cartesian Forces: Max 0.087098071 RMS 0.020650420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041932750 RMS 0.010045858 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= -5.24D-02 DEPred=-6.14D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 8.4853D-01 2.4917D+00 Trust test= 8.54D-01 RLast= 8.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00764 0.01355 0.01832 0.02353 Eigenvalues --- 0.02816 0.03112 0.03421 0.04475 0.04783 Eigenvalues --- 0.05022 0.05656 0.06902 0.07556 0.08012 Eigenvalues --- 0.08366 0.08380 0.09606 0.10516 0.12132 Eigenvalues --- 0.13645 0.15473 0.15821 0.17181 0.18782 Eigenvalues --- 0.21398 0.23314 0.27177 0.27815 0.28409 Eigenvalues --- 0.32564 0.32804 0.32854 0.32874 0.33053 Eigenvalues --- 0.33055 0.33223 0.34051 0.35651 0.36190 Eigenvalues --- 0.44457 0.57336 RFO step: Lambda=-4.62772601D-02 EMin= 3.73375678D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.06324940 RMS(Int)= 0.00388652 Iteration 2 RMS(Cart)= 0.00327553 RMS(Int)= 0.00233664 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00233662 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00233662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31689 -0.03327 -0.00164 -0.09696 -0.09859 2.21830 R2 2.04184 0.00029 -0.00088 -0.00526 -0.00614 2.03570 R3 2.93389 -0.03819 -0.00107 -0.08982 -0.09100 2.84290 R4 2.88325 0.01384 0.00026 0.03714 0.03881 2.92206 R5 2.50711 0.01623 -0.00102 0.01206 0.00967 2.51678 R6 2.08416 -0.00672 -0.00066 -0.02053 -0.02119 2.06297 R7 2.79301 0.04193 -0.01658 0.13590 0.11811 2.91112 R8 2.00156 0.01331 -0.00024 0.02730 0.02706 2.02862 R9 2.07988 0.01374 0.00037 0.03361 0.03398 2.11386 R10 2.02717 0.00924 -0.00044 0.01865 0.01821 2.04538 R11 2.89128 0.00802 0.00043 0.02814 0.02835 2.91963 R12 2.09536 -0.00103 0.00009 -0.00179 -0.00169 2.09367 R13 2.10129 -0.00003 0.00014 0.00071 0.00085 2.10214 R14 2.90000 0.00392 -0.00044 0.00863 0.00950 2.90950 R15 2.09561 -0.00013 0.00007 0.00008 0.00015 2.09575 R16 2.09146 -0.00004 0.00003 0.00008 0.00011 2.09156 A1 1.70441 0.00259 -0.00077 0.01063 0.01458 1.71899 A2 1.67850 0.00063 0.00513 0.09878 0.10303 1.78152 A3 1.76274 0.00406 0.00063 0.04388 0.03968 1.80242 A4 2.18898 -0.01766 -0.00288 -0.11762 -0.12140 2.06758 A5 2.00531 -0.00042 0.00153 -0.00176 -0.00676 1.99855 A6 1.98402 0.01458 -0.00073 0.04483 0.03792 2.02194 A7 2.15150 -0.00798 -0.00029 -0.01873 -0.02312 2.12839 A8 2.00561 0.00139 0.00071 0.01046 0.01047 2.01607 A9 2.09905 0.00799 0.00049 0.03056 0.03078 2.12983 A10 2.05000 0.00453 0.00241 0.03571 0.03339 2.08339 A11 2.23395 -0.01114 0.00016 -0.04016 -0.03973 2.19422 A12 1.99386 0.00727 -0.00231 0.01366 0.01161 2.00547 A13 1.67658 0.01962 0.00109 0.14411 0.14579 1.82237 A14 2.18299 -0.01519 -0.00582 -0.14181 -0.14584 2.03715 A15 1.77790 0.00251 0.00342 0.05316 0.05274 1.83064 A16 1.89820 -0.00376 0.00025 -0.01811 -0.01327 1.88493 A17 1.95223 -0.00473 0.00036 -0.00882 -0.01467 1.93756 A18 1.95633 0.00305 0.00106 -0.00742 -0.00889 1.94744 A19 1.99011 0.00132 0.00114 0.00002 0.00089 1.99099 A20 1.84993 0.00530 0.00022 0.02429 0.02482 1.87476 A21 1.97516 -0.01111 -0.00145 -0.03748 -0.03917 1.93599 A22 1.84518 -0.00214 -0.00018 -0.00509 -0.00537 1.83980 A23 1.85891 0.00769 0.00010 0.02909 0.02955 1.88846 A24 1.94151 -0.00073 0.00026 -0.01008 -0.00980 1.93171 A25 1.97628 0.00630 -0.00071 0.02934 0.03032 2.00660 A26 1.97587 -0.00352 0.00094 -0.01736 -0.01762 1.95825 A27 1.84897 0.00020 -0.00011 0.00715 0.00725 1.85622 A28 1.84097 0.00011 -0.00030 0.00759 0.00706 1.84803 A29 1.96917 -0.00437 0.00028 -0.02683 -0.02740 1.94178 A30 1.85123 0.00071 -0.00002 -0.00342 -0.00324 1.84799 D1 -1.70311 0.00150 0.00279 0.05124 0.04978 -1.65333 D2 1.68624 -0.00606 -0.00066 -0.05383 -0.05771 1.62854 D3 2.76556 0.00285 0.00019 -0.00330 0.00166 2.76721 D4 -0.12827 -0.00471 -0.00326 -0.10838 -0.10583 -0.23410 D5 0.12752 0.00966 0.00581 0.15809 0.16301 0.29053 D6 -2.76631 0.00211 0.00236 0.05301 0.05553 -2.71078 D7 1.81825 0.00227 0.00402 0.07176 0.07627 1.89452 D8 -2.37043 0.00449 0.00382 0.09066 0.09487 -2.27556 D9 -0.34889 0.00362 0.00421 0.08182 0.08616 -0.26273 D10 -2.65197 0.00725 0.00392 0.10648 0.11192 -2.54005 D11 -0.55747 0.00946 0.00372 0.12538 0.13053 -0.42695 D12 1.46407 0.00860 0.00411 0.11654 0.12181 1.58588 D13 0.04122 -0.00466 -0.00187 -0.07429 -0.07834 -0.03712 D14 2.13572 -0.00244 -0.00208 -0.05539 -0.05973 2.07599 D15 -2.12592 -0.00330 -0.00168 -0.06424 -0.06845 -2.19438 D16 0.41997 -0.01483 -0.00524 -0.20342 -0.20638 0.21358 D17 -2.84005 -0.00702 -0.00325 -0.10096 -0.10414 -2.94420 D18 -2.98208 -0.00794 -0.00157 -0.09618 -0.09533 -3.07740 D19 0.04109 -0.00013 0.00041 0.00628 0.00691 0.04800 D20 -3.01675 0.00618 0.00070 0.07882 0.07551 -2.94123 D21 1.20667 0.00192 0.00265 0.04996 0.05634 1.26301 D22 -1.02916 0.00720 0.00185 0.12062 0.12710 -0.90206 D23 0.22714 0.00066 -0.00122 -0.00573 -0.01229 0.21485 D24 -1.83263 -0.00359 0.00074 -0.03458 -0.03146 -1.86409 D25 2.21473 0.00169 -0.00007 0.03608 0.03930 2.25403 D26 -2.97272 -0.01121 -0.00075 -0.07960 -0.08111 -3.05383 D27 -0.95038 -0.00975 -0.00025 -0.07038 -0.07122 -1.02159 D28 1.18208 -0.01378 -0.00067 -0.08906 -0.09052 1.09156 D29 -1.20003 0.01045 0.00197 0.10288 0.10469 -1.09534 D30 0.82231 0.01191 0.00248 0.11210 0.11458 0.93689 D31 2.95477 0.00788 0.00206 0.09341 0.09528 3.05005 D32 0.93730 0.00430 0.00328 0.06730 0.07089 1.00819 D33 2.95964 0.00576 0.00379 0.07652 0.08079 3.04043 D34 -1.19109 0.00173 0.00337 0.05784 0.06149 -1.12960 D35 -0.71894 0.00311 0.00308 0.05130 0.05317 -0.66577 D36 -2.88883 0.00350 0.00255 0.04929 0.05080 -2.83803 D37 1.38112 0.00478 0.00261 0.06243 0.06423 1.44534 D38 -2.91920 0.00323 0.00252 0.05502 0.05719 -2.86202 D39 1.19410 0.00362 0.00199 0.05301 0.05482 1.24892 D40 -0.81915 0.00490 0.00205 0.06615 0.06825 -0.75090 D41 1.36151 0.00181 0.00254 0.04972 0.05194 1.41346 D42 -0.80837 0.00219 0.00202 0.04771 0.04958 -0.75879 D43 -2.82161 0.00348 0.00208 0.06085 0.06300 -2.75861 Item Value Threshold Converged? Maximum Force 0.041933 0.000450 NO RMS Force 0.010046 0.000300 NO Maximum Displacement 0.211827 0.001800 NO RMS Displacement 0.063032 0.001200 NO Predicted change in Energy=-3.377649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455607 0.133116 -0.119308 2 1 0 1.833160 0.217183 0.989006 3 1 0 2.410438 0.175504 -0.616257 4 6 0 0.536681 1.319133 -0.229521 5 6 0 -0.775571 1.215103 -0.027228 6 6 0 -1.343436 -0.071469 0.601580 7 1 0 0.992165 2.232448 -0.617015 8 1 0 -1.506158 1.968582 -0.252858 9 1 0 -2.449726 0.014179 0.459918 10 1 0 -1.152043 -0.223316 1.656013 11 6 0 -0.762821 -1.220520 -0.252586 12 1 0 -1.148201 -2.223582 0.017297 13 1 0 -1.087922 -1.051666 -1.302941 14 6 0 0.773528 -1.254074 -0.157691 15 1 0 1.117354 -1.866463 -1.016005 16 1 0 1.107808 -1.790955 0.750624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.173872 0.000000 3 H 1.077245 1.706416 0.000000 4 C 1.504396 2.092836 2.228994 0.000000 5 C 2.481396 2.972214 3.402701 1.331822 0.000000 6 C 2.897616 3.213127 3.954199 2.481802 1.540499 7 H 2.206736 2.710696 2.498503 1.091679 2.123142 8 H 3.486950 3.969971 4.322836 2.143716 1.073497 9 H 3.949844 4.320215 4.980499 3.331195 2.117150 10 H 3.174688 3.090368 4.244236 2.964149 2.245903 11 C 2.602214 3.216778 3.485787 2.852906 2.446059 12 H 3.514613 3.973672 4.338308 3.930722 3.459103 13 H 3.045362 3.923738 3.770411 3.067939 2.619779 14 C 1.546287 2.145305 2.221137 2.585082 2.917801 15 H 2.217385 2.978931 2.449794 3.332230 3.749252 16 H 2.140046 2.148390 2.726200 3.310516 3.631605 6 7 8 9 10 6 C 0.000000 7 H 3.499720 0.000000 8 H 2.217735 2.538475 0.000000 9 H 1.118606 4.234043 2.284308 0.000000 10 H 1.082367 3.974301 2.928072 1.780738 0.000000 11 C 1.545002 3.890472 3.274587 2.208572 2.188300 12 H 2.238548 4.983947 4.216083 2.626300 2.585821 13 H 2.157145 3.947487 3.224824 2.469455 3.073383 14 C 2.540982 3.523438 3.948612 3.518419 2.838980 15 H 3.448778 4.120186 4.708798 4.294091 3.871663 16 H 2.997907 4.251068 4.687634 3.999883 2.895539 11 12 13 14 15 11 C 0.000000 12 H 1.107921 0.000000 13 H 1.112406 1.766367 0.000000 14 C 1.539643 2.159540 2.194894 0.000000 15 H 2.129580 2.515549 2.368431 1.109026 0.000000 16 H 2.197972 2.411330 3.095950 1.106807 1.768268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460661 -0.210677 0.129848 2 1 0 -1.660164 -0.308506 1.282498 3 1 0 -2.479435 -0.276258 -0.214035 4 6 0 -0.540111 -1.371863 -0.129846 5 6 0 0.784584 -1.234273 -0.131794 6 6 0 1.410080 0.064475 0.411479 7 1 0 -1.026761 -2.295399 -0.449244 8 1 0 1.490345 -1.967588 -0.473182 9 1 0 2.482998 0.008285 0.100078 10 1 0 1.380149 0.207536 1.483932 11 6 0 0.675577 1.200966 -0.334126 12 1 0 1.072544 2.212801 -0.119426 13 1 0 0.838626 1.044386 -1.423320 14 6 0 -0.828005 1.194001 -0.002927 15 1 0 -1.315710 1.800222 -0.793230 16 1 0 -1.031376 1.718742 0.950125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173948 4.5492821 2.5697036 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 146.2382939413 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984450 -0.001876 -0.001253 0.175648 Ang= -20.23 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(RPM6) = 0.115197752864E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0005 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 -0.004778533 0.001934453 0.055387268 2 1 -0.004305156 -0.000697326 -0.016960326 3 1 0.000302825 0.002534591 -0.016353237 4 6 0.009587459 -0.006057039 -0.025665869 5 6 -0.004200908 -0.016940129 0.026405469 6 6 -0.006808792 0.010519066 -0.035436775 7 1 0.000086213 -0.001506522 0.001424675 8 1 -0.000103212 0.005537008 0.001801693 9 1 0.003476038 -0.007534928 0.004903174 10 1 0.004847480 0.004962584 0.005703073 11 6 0.000322130 0.000538084 0.004601164 12 1 -0.002620372 0.004754235 0.002915418 13 1 0.002839541 -0.001520436 0.001065687 14 6 0.000313422 0.002054672 -0.009789712 15 1 0.004783894 0.003690526 0.000460958 16 1 -0.003742029 -0.002268837 -0.000462659 ------------------------------------------------------------------- Cartesian Forces: Max 0.055387268 RMS 0.012345700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017447752 RMS 0.004134906 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.06D-02 DEPred=-3.38D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.4270D+00 1.9835D+00 Trust test= 9.05D-01 RLast= 6.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00721 0.01333 0.01789 0.02596 Eigenvalues --- 0.02796 0.03027 0.03541 0.04560 0.04789 Eigenvalues --- 0.05101 0.05860 0.06549 0.07562 0.08062 Eigenvalues --- 0.08219 0.08672 0.09857 0.10757 0.12111 Eigenvalues --- 0.13048 0.15771 0.16031 0.17791 0.19376 Eigenvalues --- 0.21671 0.24790 0.27185 0.27794 0.29543 Eigenvalues --- 0.30525 0.32577 0.32854 0.32861 0.33048 Eigenvalues --- 0.33054 0.33194 0.34910 0.35598 0.37709 Eigenvalues --- 0.43318 0.57067 RFO step: Lambda=-1.80754983D-02 EMin= 3.61166939D-03 Quartic linear search produced a step of 0.52434. Iteration 1 RMS(Cart)= 0.05384281 RMS(Int)= 0.00577087 Iteration 2 RMS(Cart)= 0.00486739 RMS(Int)= 0.00376337 Iteration 3 RMS(Cart)= 0.00002105 RMS(Int)= 0.00376329 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00376329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21830 -0.01745 -0.05170 -0.04666 -0.09836 2.11994 R2 2.03570 0.00791 -0.00322 0.03178 0.02856 2.06426 R3 2.84290 -0.01001 -0.04771 -0.00128 -0.04823 2.79467 R4 2.92206 -0.00471 0.02035 -0.03186 -0.00978 2.91228 R5 2.51678 0.00464 0.00507 0.01117 0.01453 2.53130 R6 2.06297 -0.00173 -0.01111 -0.00149 -0.01260 2.05038 R7 2.91112 -0.01583 0.06193 -0.17904 -0.11961 2.79151 R8 2.02862 0.00358 0.01419 0.00854 0.02273 2.05135 R9 2.11386 -0.00464 0.01782 -0.02364 -0.00582 2.10804 R10 2.04538 0.00572 0.00955 0.01865 0.02820 2.07357 R11 2.91963 -0.00694 0.01486 -0.03281 -0.01750 2.90213 R12 2.09367 -0.00268 -0.00089 -0.01042 -0.01131 2.08236 R13 2.10214 -0.00207 0.00045 -0.00829 -0.00784 2.09430 R14 2.90950 -0.00041 0.00498 -0.00741 -0.00145 2.90805 R15 2.09575 -0.00091 0.00008 -0.00369 -0.00361 2.09214 R16 2.09156 -0.00041 0.00006 -0.00162 -0.00156 2.09000 A1 1.71899 0.00286 0.00765 0.05018 0.06563 1.78462 A2 1.78152 0.00063 0.05402 0.05361 0.10739 1.88891 A3 1.80242 0.00330 0.02080 0.04600 0.06174 1.86415 A4 2.06758 -0.00393 -0.06366 -0.04300 -0.11493 1.95264 A5 1.99855 -0.00123 -0.00354 -0.03410 -0.05202 1.94653 A6 2.02194 0.00077 0.01988 -0.01953 -0.01233 2.00961 A7 2.12839 -0.00211 -0.01212 0.00128 -0.01753 2.11086 A8 2.01607 0.00086 0.00549 0.00846 0.01190 2.02798 A9 2.12983 0.00172 0.01614 0.00041 0.01451 2.14434 A10 2.08339 0.00239 0.01751 0.01420 0.02372 2.10711 A11 2.19422 -0.00384 -0.02083 -0.02150 -0.04070 2.15351 A12 2.00547 0.00149 0.00609 0.00774 0.01520 2.02067 A13 1.82237 0.00464 0.07644 0.05396 0.13211 1.95448 A14 2.03715 -0.00545 -0.07647 -0.05697 -0.13080 1.90635 A15 1.83064 0.00238 0.02765 0.03860 0.05912 1.88976 A16 1.88493 -0.00031 -0.00696 -0.00834 -0.00998 1.87495 A17 1.93756 -0.00124 -0.00769 -0.01093 -0.02929 1.90826 A18 1.94744 0.00022 -0.00466 -0.01193 -0.01701 1.93043 A19 1.99099 -0.00151 0.00047 -0.03385 -0.03456 1.95643 A20 1.87476 -0.00035 0.01301 -0.00151 0.01252 1.88728 A21 1.93599 0.00006 -0.02054 0.01344 -0.00664 1.92935 A22 1.83980 0.00064 -0.00282 0.01064 0.00784 1.84764 A23 1.88846 0.00118 0.01549 0.01320 0.02976 1.91823 A24 1.93171 -0.00001 -0.00514 -0.00220 -0.00873 1.92298 A25 2.00660 -0.00089 0.01590 -0.01724 -0.00063 2.00598 A26 1.95825 -0.00185 -0.00924 -0.02569 -0.03644 1.92180 A27 1.85622 0.00130 0.00380 0.01653 0.02140 1.87762 A28 1.84803 0.00310 0.00370 0.03790 0.04223 1.89026 A29 1.94178 -0.00163 -0.01436 -0.01394 -0.02911 1.91266 A30 1.84799 -0.00009 -0.00170 0.00253 0.00126 1.84925 D1 -1.65333 0.00152 0.02610 0.04220 0.06310 -1.59024 D2 1.62854 -0.00240 -0.03026 -0.03735 -0.07220 1.55633 D3 2.76721 -0.00079 0.00087 -0.03526 -0.02728 2.73993 D4 -0.23410 -0.00471 -0.05549 -0.11482 -0.16258 -0.39669 D5 0.29053 0.00615 0.08547 0.12102 0.20310 0.49363 D6 -2.71078 0.00223 0.02912 0.04146 0.06780 -2.64298 D7 1.89452 0.00000 0.03999 0.02680 0.06733 1.96185 D8 -2.27556 0.00201 0.04975 0.04418 0.09434 -2.18122 D9 -0.26273 0.00171 0.04518 0.04367 0.08914 -0.17359 D10 -2.54005 0.00464 0.05869 0.09718 0.15505 -2.38500 D11 -0.42695 0.00665 0.06844 0.11457 0.18207 -0.24488 D12 1.58588 0.00635 0.06387 0.11406 0.17687 1.76275 D13 -0.03712 -0.00310 -0.04108 -0.05658 -0.09855 -0.13567 D14 2.07599 -0.00109 -0.03132 -0.03920 -0.07154 2.00444 D15 -2.19438 -0.00138 -0.03589 -0.03971 -0.07674 -2.27112 D16 0.21358 -0.00721 -0.10821 -0.13298 -0.23995 -0.02637 D17 -2.94420 -0.00413 -0.05461 -0.09852 -0.15497 -3.09917 D18 -3.07740 -0.00314 -0.04998 -0.04761 -0.09587 3.10991 D19 0.04800 -0.00005 0.00363 -0.01314 -0.01089 0.03711 D20 -2.94123 0.00288 0.03960 0.05414 0.08696 -2.85427 D21 1.26301 0.00305 0.02954 0.05854 0.09123 1.35424 D22 -0.90206 0.00449 0.06664 0.08133 0.15300 -0.74906 D23 0.21485 0.00016 -0.00644 0.02356 0.00870 0.22355 D24 -1.86409 0.00034 -0.01650 0.02797 0.01296 -1.85113 D25 2.25403 0.00177 0.02060 0.05076 0.07473 2.32876 D26 -3.05383 -0.00159 -0.04253 -0.00908 -0.05270 -3.10653 D27 -1.02159 -0.00190 -0.03734 -0.01630 -0.05481 -1.07640 D28 1.09156 -0.00209 -0.04746 -0.01193 -0.06157 1.02999 D29 -1.09534 0.00449 0.05489 0.06885 0.12253 -0.97281 D30 0.93689 0.00419 0.06008 0.06163 0.12042 1.05732 D31 3.05005 0.00399 0.04996 0.06600 0.11366 -3.11947 D32 1.00819 0.00340 0.03717 0.04265 0.08023 1.08842 D33 3.04043 0.00310 0.04236 0.03543 0.07812 3.11855 D34 -1.12960 0.00291 0.03224 0.03980 0.07136 -1.05824 D35 -0.66577 0.00230 0.02788 0.03676 0.06237 -0.60341 D36 -2.83803 0.00292 0.02664 0.05249 0.07765 -2.76038 D37 1.44534 0.00210 0.03368 0.03520 0.06769 1.51304 D38 -2.86202 0.00333 0.02998 0.06120 0.08989 -2.77212 D39 1.24892 0.00395 0.02874 0.07693 0.10517 1.35409 D40 -0.75090 0.00313 0.03578 0.05964 0.09522 -0.65568 D41 1.41346 0.00190 0.02724 0.04213 0.06811 1.48157 D42 -0.75879 0.00252 0.02599 0.05786 0.08339 -0.67541 D43 -2.75861 0.00170 0.03304 0.04057 0.07344 -2.68517 Item Value Threshold Converged? Maximum Force 0.017448 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.181318 0.001800 NO RMS Displacement 0.055262 0.001200 NO Predicted change in Energy=-1.365990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437949 0.136593 -0.039559 2 1 0 1.862385 0.217282 0.995734 3 1 0 2.333354 0.195907 -0.662440 4 6 0 0.535683 1.287308 -0.260566 5 6 0 -0.770337 1.203292 0.024985 6 6 0 -1.351404 -0.054131 0.538189 7 1 0 0.993240 2.183768 -0.665849 8 1 0 -1.474619 2.009062 -0.156909 9 1 0 -2.463348 -0.066934 0.449800 10 1 0 -1.105120 -0.158072 1.602417 11 6 0 -0.763685 -1.220942 -0.269048 12 1 0 -1.183526 -2.191762 0.039990 13 1 0 -1.056069 -1.088338 -1.329783 14 6 0 0.769565 -1.248364 -0.140490 15 1 0 1.180847 -1.807594 -1.002934 16 1 0 1.055949 -1.823871 0.759492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121824 0.000000 3 H 1.092359 1.723894 0.000000 4 C 1.478876 2.117400 2.141093 0.000000 5 C 2.453271 2.974188 3.334707 1.339509 0.000000 6 C 2.854936 3.257522 3.883487 2.449196 1.477203 7 H 2.186534 2.717230 2.397396 1.085014 2.132789 8 H 3.464530 3.959123 4.247794 2.138454 1.085525 9 H 3.937133 4.369301 4.930975 3.366419 2.158757 10 H 3.041400 3.052055 4.132551 2.872640 2.110375 11 C 2.596682 3.250293 3.428391 2.824844 2.442010 12 H 3.507092 3.999313 4.308458 3.892291 3.420137 13 H 3.063537 3.953485 3.685487 3.052964 2.677426 14 C 1.541114 2.152529 2.191754 2.549265 2.899879 15 H 2.184961 2.925627 2.336284 3.247424 3.732180 16 H 2.151238 2.207364 2.780855 3.315211 3.610891 6 7 8 9 10 6 C 0.000000 7 H 3.457637 0.000000 8 H 2.180621 2.525840 0.000000 9 H 1.115525 4.272977 2.378117 0.000000 10 H 1.097288 3.877158 2.815710 1.783708 0.000000 11 C 1.535739 3.851790 3.309219 2.176541 2.179140 12 H 2.201329 4.937791 4.215498 2.514116 2.565778 13 H 2.155488 3.917544 3.338369 2.488095 3.076621 14 C 2.526917 3.479305 3.955687 3.492269 2.782248 15 H 3.444124 4.009962 4.725899 4.291910 3.838545 16 H 2.996048 4.254022 4.683475 3.945654 2.855806 11 12 13 14 15 11 C 0.000000 12 H 1.101935 0.000000 13 H 1.108256 1.763538 0.000000 14 C 1.538874 2.176496 2.184711 0.000000 15 H 2.159619 2.612573 2.372331 1.107114 0.000000 16 H 2.175427 2.380813 3.060506 1.105980 1.766921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440352 -0.194080 0.179488 2 1 0 -1.714953 -0.294474 1.262540 3 1 0 -2.413545 -0.254461 -0.312953 4 6 0 -0.567449 -1.331266 -0.183724 5 6 0 0.764861 -1.236701 -0.082274 6 6 0 1.400553 0.019637 0.364538 7 1 0 -1.069037 -2.226871 -0.535229 8 1 0 1.444067 -2.031791 -0.373608 9 1 0 2.489017 0.046218 0.121772 10 1 0 1.304709 0.105427 1.454260 11 6 0 0.695025 1.191297 -0.333985 12 1 0 1.145120 2.162214 -0.071315 13 1 0 0.837262 1.077316 -1.427150 14 6 0 -0.805325 1.199618 0.008090 15 1 0 -1.338350 1.766579 -0.779400 16 1 0 -0.968159 1.758815 0.948289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7035788 4.6199458 2.6115523 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 146.9524596087 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.003261 0.001230 0.008682 Ang= -1.07 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(RPM6) = -0.154936489025E-03 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0000 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 0.008540686 -0.008598544 0.013644511 2 1 -0.001564270 0.001820461 -0.000692095 3 1 0.003332608 -0.001090782 -0.008167229 4 6 -0.008733678 0.007992846 -0.003355396 5 6 0.002501023 0.016479644 -0.008124153 6 6 -0.012556486 -0.013100489 -0.000585216 7 1 -0.000226981 0.001491702 0.000142464 8 1 0.001657770 0.002984024 0.001185591 9 1 0.003844274 0.000729647 0.001955356 10 1 -0.000758230 -0.002359765 0.006788740 11 6 0.004092049 -0.000777990 -0.000796018 12 1 -0.000892506 0.000396303 0.001811165 13 1 0.001197995 -0.000981381 -0.000662128 14 6 -0.000301608 -0.004274991 -0.003444883 15 1 0.000932672 0.001027631 0.000176480 16 1 -0.001065318 -0.001738316 0.000122809 ------------------------------------------------------------------- Cartesian Forces: Max 0.016479644 RMS 0.005383840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019103122 RMS 0.003116439 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.17D-02 DEPred=-1.37D-02 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-01 DXNew= 2.4000D+00 2.3094D+00 Trust test= 8.55D-01 RLast= 7.70D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00669 0.01312 0.01759 0.02649 Eigenvalues --- 0.02799 0.03140 0.03646 0.04605 0.04778 Eigenvalues --- 0.05190 0.05989 0.06240 0.07558 0.07992 Eigenvalues --- 0.08611 0.08685 0.10045 0.11263 0.11575 Eigenvalues --- 0.12517 0.15692 0.16162 0.18612 0.20094 Eigenvalues --- 0.21785 0.24790 0.27053 0.27676 0.28874 Eigenvalues --- 0.31657 0.32772 0.32855 0.32879 0.33054 Eigenvalues --- 0.33086 0.33396 0.35096 0.35600 0.38770 Eigenvalues --- 0.46382 0.56995 RFO step: Lambda=-3.62135398D-03 EMin= 3.51591467D-03 Quartic linear search produced a step of -0.01396. Iteration 1 RMS(Cart)= 0.02554308 RMS(Int)= 0.00059110 Iteration 2 RMS(Cart)= 0.00055975 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11994 -0.00110 0.00137 -0.01260 -0.01123 2.10871 R2 2.06426 0.00733 -0.00040 0.02665 0.02625 2.09051 R3 2.79467 0.01486 0.00067 0.02620 0.02703 2.82170 R4 2.91228 0.00377 0.00014 0.00610 0.00635 2.91863 R5 2.53130 0.00004 -0.00020 -0.00188 -0.00200 2.52931 R6 2.05038 0.00108 0.00018 0.00204 0.00222 2.05260 R7 2.79151 0.01910 0.00167 0.05438 0.05597 2.84748 R8 2.05135 0.00094 -0.00032 0.00144 0.00112 2.05247 R9 2.10804 -0.00400 0.00008 -0.01902 -0.01894 2.08910 R10 2.07357 0.00664 -0.00039 0.02139 0.02099 2.09457 R11 2.90213 0.00474 0.00024 0.00683 0.00689 2.90901 R12 2.08236 0.00050 0.00016 -0.00031 -0.00015 2.08220 R13 2.09430 0.00020 0.00011 -0.00097 -0.00086 2.09344 R14 2.90805 0.00067 0.00002 -0.00284 -0.00290 2.90515 R15 2.09214 -0.00031 0.00005 -0.00152 -0.00147 2.09068 R16 2.09000 0.00073 0.00002 0.00181 0.00184 2.09183 A1 1.78462 0.00176 -0.00092 0.04002 0.03934 1.82396 A2 1.88891 -0.00142 -0.00150 -0.00478 -0.00649 1.88243 A3 1.86415 0.00149 -0.00086 0.02929 0.02866 1.89281 A4 1.95264 -0.00001 0.00160 -0.02621 -0.02514 1.92750 A5 1.94653 -0.00212 0.00073 -0.02731 -0.02721 1.91932 A6 2.00961 0.00055 0.00017 -0.00170 -0.00164 2.00797 A7 2.11086 0.00096 0.00024 0.01368 0.01395 2.12480 A8 2.02798 0.00044 -0.00017 -0.00176 -0.00205 2.02592 A9 2.14434 -0.00140 -0.00020 -0.01179 -0.01213 2.13221 A10 2.10711 -0.00329 -0.00033 -0.01520 -0.01569 2.09142 A11 2.15351 -0.00101 0.00057 -0.00437 -0.00383 2.14968 A12 2.02067 0.00429 -0.00021 0.02092 0.02068 2.04136 A13 1.95448 -0.00098 -0.00184 -0.00346 -0.00520 1.94927 A14 1.90635 0.00225 0.00183 0.00389 0.00562 1.91197 A15 1.88976 -0.00060 -0.00083 0.00384 0.00292 1.89268 A16 1.87495 -0.00128 0.00014 -0.01282 -0.01272 1.86223 A17 1.90826 0.00238 0.00041 0.01330 0.01379 1.92205 A18 1.93043 -0.00180 0.00024 -0.00495 -0.00460 1.92583 A19 1.95643 -0.00219 0.00048 -0.02767 -0.02717 1.92926 A20 1.88728 0.00022 -0.00017 0.01323 0.01311 1.90038 A21 1.92935 0.00319 0.00009 0.02065 0.02078 1.95014 A22 1.84764 0.00079 -0.00011 0.00461 0.00457 1.85221 A23 1.91823 -0.00047 -0.00042 0.00215 0.00195 1.92018 A24 1.92298 -0.00170 0.00012 -0.01388 -0.01409 1.90890 A25 2.00598 -0.00042 0.00001 -0.00614 -0.00610 1.99988 A26 1.92180 -0.00079 0.00051 -0.01702 -0.01650 1.90530 A27 1.87762 0.00137 -0.00030 0.02102 0.02076 1.89838 A28 1.89026 0.00111 -0.00059 0.01189 0.01110 1.90136 A29 1.91266 -0.00111 0.00041 -0.01017 -0.00966 1.90300 A30 1.84925 -0.00016 -0.00002 0.00072 0.00080 1.85005 D1 -1.59024 -0.00067 -0.00088 -0.00518 -0.00582 -1.59605 D2 1.55633 -0.00076 0.00101 -0.03509 -0.03404 1.52229 D3 2.73993 -0.00197 0.00038 -0.03677 -0.03605 2.70388 D4 -0.39669 -0.00206 0.00227 -0.06667 -0.06427 -0.46095 D5 0.49363 0.00056 -0.00283 0.02769 0.02509 0.51873 D6 -2.64298 0.00047 -0.00095 -0.00222 -0.00313 -2.64611 D7 1.96185 -0.00105 -0.00094 0.00437 0.00366 1.96551 D8 -2.18122 -0.00051 -0.00132 0.00222 0.00109 -2.18013 D9 -0.17359 -0.00037 -0.00124 0.00582 0.00467 -0.16892 D10 -2.38500 0.00082 -0.00216 0.05419 0.05199 -2.33301 D11 -0.24488 0.00135 -0.00254 0.05204 0.04941 -0.19547 D12 1.76275 0.00150 -0.00247 0.05564 0.05300 1.81574 D13 -0.13567 -0.00067 0.00138 -0.00956 -0.00793 -0.14360 D14 2.00444 -0.00013 0.00100 -0.01170 -0.01050 1.99394 D15 -2.27112 0.00002 0.00107 -0.00811 -0.00692 -2.27803 D16 -0.02637 -0.00069 0.00335 -0.04411 -0.04069 -0.06706 D17 -3.09917 -0.00069 0.00216 -0.06955 -0.06728 3.11673 D18 3.10991 -0.00060 0.00134 -0.01213 -0.01071 3.09920 D19 0.03711 -0.00059 0.00015 -0.03757 -0.03730 -0.00019 D20 -2.85427 0.00026 -0.00121 0.02910 0.02776 -2.82651 D21 1.35424 0.00099 -0.00127 0.04466 0.04314 1.39738 D22 -0.74906 0.00221 -0.00214 0.04607 0.04364 -0.70542 D23 0.22355 0.00007 -0.00012 0.05185 0.05190 0.27545 D24 -1.85113 0.00081 -0.00018 0.06741 0.06728 -1.78385 D25 2.32876 0.00203 -0.00104 0.06882 0.06778 2.39654 D26 -3.10653 0.00081 0.00074 -0.01639 -0.01581 -3.12234 D27 -1.07640 0.00067 0.00077 -0.01830 -0.01777 -1.09417 D28 1.02999 0.00065 0.00086 -0.01453 -0.01381 1.01618 D29 -0.97281 0.00069 -0.00171 -0.01009 -0.01181 -0.98462 D30 1.05732 0.00055 -0.00168 -0.01200 -0.01376 1.04355 D31 -3.11947 0.00053 -0.00159 -0.00823 -0.00981 -3.12928 D32 1.08842 -0.00049 -0.00112 -0.02059 -0.02174 1.06668 D33 3.11855 -0.00063 -0.00109 -0.02250 -0.02370 3.09485 D34 -1.05824 -0.00065 -0.00100 -0.01873 -0.01974 -1.07798 D35 -0.60341 -0.00064 -0.00087 0.00353 0.00267 -0.60074 D36 -2.76038 -0.00017 -0.00108 0.02091 0.01996 -2.74042 D37 1.51304 0.00001 -0.00094 0.01896 0.01814 1.53118 D38 -2.77212 0.00026 -0.00125 0.02294 0.02156 -2.75057 D39 1.35409 0.00074 -0.00147 0.04032 0.03885 1.39294 D40 -0.65568 0.00091 -0.00133 0.03837 0.03703 -0.61865 D41 1.48157 0.00057 -0.00095 0.02419 0.02309 1.50466 D42 -0.67541 0.00104 -0.00116 0.04157 0.04038 -0.63503 D43 -2.68517 0.00122 -0.00103 0.03962 0.03856 -2.64661 Item Value Threshold Converged? Maximum Force 0.019103 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.100898 0.001800 NO RMS Displacement 0.025563 0.001200 NO Predicted change in Energy=-1.920154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443147 0.131209 -0.030832 2 1 0 1.876284 0.240348 0.991751 3 1 0 2.316014 0.183231 -0.708464 4 6 0 0.529900 1.288675 -0.267138 5 6 0 -0.774541 1.227793 0.026424 6 6 0 -1.370147 -0.061537 0.529814 7 1 0 0.990945 2.186377 -0.668854 8 1 0 -1.454998 2.062455 -0.114892 9 1 0 -2.470792 -0.070746 0.426701 10 1 0 -1.150554 -0.174526 1.610348 11 6 0 -0.753829 -1.226141 -0.266144 12 1 0 -1.181200 -2.187362 0.061715 13 1 0 -1.028205 -1.115622 -1.333725 14 6 0 0.777470 -1.258625 -0.133923 15 1 0 1.201256 -1.800984 -1.000085 16 1 0 1.050116 -1.851341 0.760333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115883 0.000000 3 H 1.106250 1.757087 0.000000 4 C 1.493180 2.120505 2.146387 0.000000 5 C 2.474654 2.988942 3.344055 1.338452 0.000000 6 C 2.875082 3.292998 3.896284 2.463409 1.506824 7 H 2.198925 2.707113 2.402077 1.086188 2.125849 8 H 3.483679 3.955018 4.254920 2.135822 1.086118 9 H 3.945762 4.394671 4.926116 3.366541 2.173406 10 H 3.084514 3.117135 4.185925 2.913733 2.148650 11 C 2.593159 3.263492 3.406745 2.823520 2.471400 12 H 3.503075 4.013346 4.294577 3.888296 3.439462 13 H 3.059362 3.960120 3.641671 3.057114 2.721386 14 C 1.544472 2.172891 2.185444 2.562768 2.935426 15 H 2.175162 2.930888 2.294522 3.245600 3.759120 16 H 2.170465 2.260812 2.810577 3.344551 3.653637 6 7 8 9 10 6 C 0.000000 7 H 3.473424 0.000000 8 H 2.221303 2.510949 0.000000 9 H 1.105503 4.275332 2.423986 0.000000 10 H 1.108396 3.918500 2.841342 1.776181 0.000000 11 C 1.539383 3.853789 3.365914 2.182414 2.187351 12 H 2.184937 4.937766 4.262288 2.505260 2.539825 13 H 2.168132 3.927113 3.430435 2.504381 3.093250 14 C 2.546729 3.492816 4.001731 3.503792 2.816918 15 H 3.460980 4.006618 4.771312 4.302718 3.871787 16 H 3.018975 4.283601 4.728574 3.959624 2.894336 11 12 13 14 15 11 C 0.000000 12 H 1.101855 0.000000 13 H 1.107803 1.766151 0.000000 14 C 1.537340 2.176514 2.172657 0.000000 15 H 2.165981 2.636817 2.356169 1.106338 0.000000 16 H 2.167659 2.362148 3.040687 1.106951 1.767611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393871 -0.423462 0.192843 2 1 0 -1.651351 -0.593628 1.265196 3 1 0 -2.332017 -0.634245 -0.354186 4 6 0 -0.336965 -1.407846 -0.186003 5 6 0 0.965494 -1.118171 -0.080445 6 6 0 1.394171 0.260906 0.349554 7 1 0 -0.687901 -2.376692 -0.529492 8 1 0 1.753132 -1.823872 -0.327965 9 1 0 2.450467 0.459549 0.090872 10 1 0 1.314548 0.347214 1.451712 11 6 0 0.478308 1.291276 -0.335451 12 1 0 0.774897 2.315942 -0.059445 13 1 0 0.612734 1.217057 -1.432560 14 6 0 -1.000741 1.059382 0.013909 15 1 0 -1.631136 1.509504 -0.776013 16 1 0 -1.241752 1.606657 0.945437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6554667 4.5725854 2.5799912 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 146.5041324060 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996570 0.001085 -0.002447 -0.082707 Ang= 9.49 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(RPM6) = -0.207267246904E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9999 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 0.004110062 -0.003150547 0.002714403 2 1 -0.000814206 0.000283798 -0.000860931 3 1 -0.000487391 -0.000668313 -0.001621265 4 6 -0.004194006 0.002881897 0.000464855 5 6 -0.001932233 -0.002320358 0.000135679 6 6 0.001237529 0.002250631 -0.003080646 7 1 0.000594822 0.000361277 0.000228775 8 1 0.000709111 -0.000842032 0.000745475 9 1 0.000657813 0.000669111 0.000254686 10 1 -0.000454183 -0.000174903 -0.000057171 11 6 0.000992733 0.001367057 0.000257018 12 1 -0.000451732 -0.000825511 0.000840135 13 1 -0.000206952 0.000058832 -0.000097406 14 6 0.000040313 0.000068051 0.000154125 15 1 -0.000065951 -0.000082671 0.000075750 16 1 0.000264270 0.000123682 -0.000153483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194006 RMS 0.001432735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043270 RMS 0.000724581 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 Update second derivatives using D2CorX and points 6 7 DE= -1.92D-03 DEPred=-1.92D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 3.8838D+00 7.5432D-01 Trust test= 9.99D-01 RLast= 2.51D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00628 0.01308 0.01728 0.02604 Eigenvalues --- 0.02809 0.03209 0.03622 0.04657 0.04783 Eigenvalues --- 0.05169 0.05937 0.06014 0.07664 0.08162 Eigenvalues --- 0.08615 0.08669 0.10053 0.11021 0.11441 Eigenvalues --- 0.12575 0.15717 0.16140 0.18786 0.20063 Eigenvalues --- 0.21961 0.25548 0.27073 0.27699 0.28909 Eigenvalues --- 0.31906 0.32790 0.32850 0.32856 0.32967 Eigenvalues --- 0.33063 0.33758 0.35015 0.35579 0.40031 Eigenvalues --- 0.45530 0.57664 RFO step: Lambda=-3.81220508D-04 EMin= 3.50688176D-03 Quartic linear search produced a step of 0.07738. Iteration 1 RMS(Cart)= 0.02052190 RMS(Int)= 0.00024538 Iteration 2 RMS(Cart)= 0.00029340 RMS(Int)= 0.00006479 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10871 -0.00108 -0.00087 -0.00126 -0.00213 2.10658 R2 2.09051 0.00058 0.00203 0.00194 0.00397 2.09448 R3 2.82170 0.00404 0.00209 0.01341 0.01557 2.83727 R4 2.91863 -0.00064 0.00049 -0.00151 -0.00097 2.91766 R5 2.52931 -0.00072 -0.00015 -0.00057 -0.00073 2.52857 R6 2.05260 0.00047 0.00017 0.00193 0.00211 2.05470 R7 2.84748 -0.00363 0.00433 -0.01646 -0.01220 2.83529 R8 2.05247 -0.00119 0.00009 -0.00330 -0.00321 2.04926 R9 2.08910 -0.00068 -0.00147 -0.00159 -0.00305 2.08604 R10 2.09457 -0.00013 0.00162 -0.00010 0.00152 2.09609 R11 2.90901 -0.00059 0.00053 0.00001 0.00052 2.90953 R12 2.08220 0.00115 -0.00001 0.00390 0.00389 2.08609 R13 2.09344 0.00015 -0.00007 0.00069 0.00062 2.09406 R14 2.90515 0.00011 -0.00022 0.00055 0.00031 2.90546 R15 2.09068 -0.00004 -0.00011 -0.00012 -0.00023 2.09044 R16 2.09183 -0.00013 0.00014 -0.00030 -0.00016 2.09167 A1 1.82396 0.00056 0.00304 0.01030 0.01337 1.83733 A2 1.88243 -0.00028 -0.00050 -0.00122 -0.00168 1.88074 A3 1.89281 0.00025 0.00222 -0.00009 0.00215 1.89496 A4 1.92750 0.00051 -0.00195 -0.00230 -0.00433 1.92317 A5 1.91932 -0.00037 -0.00211 -0.00492 -0.00706 1.91226 A6 2.00797 -0.00055 -0.00013 -0.00052 -0.00077 2.00720 A7 2.12480 -0.00005 0.00108 0.00461 0.00556 2.13037 A8 2.02592 -0.00035 -0.00016 -0.00428 -0.00439 2.02153 A9 2.13221 0.00040 -0.00094 -0.00029 -0.00118 2.13103 A10 2.09142 0.00014 -0.00121 0.00607 0.00460 2.09602 A11 2.14968 0.00011 -0.00030 -0.00276 -0.00294 2.14674 A12 2.04136 -0.00025 0.00160 -0.00324 -0.00152 2.03984 A13 1.94927 -0.00086 -0.00040 -0.00355 -0.00392 1.94535 A14 1.91197 0.00003 0.00043 -0.00201 -0.00156 1.91041 A15 1.89268 0.00095 0.00023 0.01453 0.01452 1.90720 A16 1.86223 -0.00007 -0.00098 -0.00722 -0.00824 1.85399 A17 1.92205 0.00052 0.00107 0.00279 0.00390 1.92595 A18 1.92583 -0.00061 -0.00036 -0.00512 -0.00542 1.92041 A19 1.92926 -0.00025 -0.00210 -0.00610 -0.00816 1.92110 A20 1.90038 -0.00049 0.00101 -0.00146 -0.00038 1.90000 A21 1.95014 0.00075 0.00161 0.00897 0.01039 1.96052 A22 1.85221 0.00023 0.00035 0.00061 0.00093 1.85314 A23 1.92018 -0.00023 0.00015 -0.00284 -0.00255 1.91763 A24 1.90890 -0.00004 -0.00109 0.00043 -0.00068 1.90821 A25 1.99988 -0.00055 -0.00047 0.00280 0.00218 2.00207 A26 1.90530 0.00054 -0.00128 0.00036 -0.00090 1.90441 A27 1.89838 -0.00030 0.00161 -0.00181 -0.00014 1.89824 A28 1.90136 -0.00019 0.00086 -0.00299 -0.00207 1.89928 A29 1.90300 0.00066 -0.00075 0.00340 0.00268 1.90568 A30 1.85005 -0.00014 0.00006 -0.00214 -0.00209 1.84796 D1 -1.59605 -0.00024 -0.00045 -0.01849 -0.01895 -1.61501 D2 1.52229 -0.00007 -0.00263 -0.01655 -0.01919 1.50311 D3 2.70388 -0.00101 -0.00279 -0.02884 -0.03163 2.67225 D4 -0.46095 -0.00084 -0.00497 -0.02690 -0.03187 -0.49282 D5 0.51873 -0.00049 0.00194 -0.01985 -0.01794 0.50079 D6 -2.64611 -0.00033 -0.00024 -0.01791 -0.01817 -2.66428 D7 1.96551 -0.00003 0.00028 0.01948 0.01976 1.98527 D8 -2.18013 -0.00025 0.00008 0.01783 0.01790 -2.16223 D9 -0.16892 -0.00028 0.00036 0.01449 0.01486 -0.15406 D10 -2.33301 0.00056 0.00402 0.02907 0.03306 -2.29995 D11 -0.19547 0.00035 0.00382 0.02742 0.03121 -0.16426 D12 1.81574 0.00032 0.00410 0.02408 0.02817 1.84391 D13 -0.14360 0.00051 -0.00061 0.02147 0.02084 -0.12276 D14 1.99394 0.00030 -0.00081 0.01981 0.01898 2.01292 D15 -2.27803 0.00026 -0.00054 0.01648 0.01594 -2.26209 D16 -0.06706 -0.00003 -0.00315 -0.01035 -0.01349 -0.08055 D17 3.11673 -0.00004 -0.00521 -0.01253 -0.01771 3.09903 D18 3.09920 -0.00020 -0.00083 -0.01236 -0.01321 3.08599 D19 -0.00019 -0.00021 -0.00289 -0.01454 -0.01742 -0.01762 D20 -2.82651 -0.00021 0.00215 0.02345 0.02561 -2.80089 D21 1.39738 0.00039 0.00334 0.03585 0.03915 1.43653 D22 -0.70542 0.00053 0.00338 0.03443 0.03782 -0.66760 D23 0.27545 -0.00019 0.00402 0.02548 0.02953 0.30498 D24 -1.78385 0.00041 0.00521 0.03789 0.04307 -1.74078 D25 2.39654 0.00055 0.00524 0.03647 0.04174 2.43827 D26 -3.12234 0.00018 -0.00122 -0.03069 -0.03204 3.12881 D27 -1.09417 0.00004 -0.00137 -0.03426 -0.03572 -1.12989 D28 1.01618 0.00014 -0.00107 -0.02898 -0.03016 0.98602 D29 -0.98462 0.00006 -0.00091 -0.02393 -0.02487 -1.00948 D30 1.04355 -0.00009 -0.00107 -0.02750 -0.02855 1.01500 D31 -3.12928 0.00001 -0.00076 -0.02221 -0.02299 3.13091 D32 1.06668 -0.00008 -0.00168 -0.03419 -0.03588 1.03080 D33 3.09485 -0.00023 -0.00183 -0.03776 -0.03956 3.05529 D34 -1.07798 -0.00013 -0.00153 -0.03247 -0.03400 -1.11198 D35 -0.60074 0.00043 0.00021 0.00563 0.00580 -0.59494 D36 -2.74042 0.00024 0.00154 0.00548 0.00702 -2.73340 D37 1.53118 0.00015 0.00140 0.00780 0.00919 1.54037 D38 -2.75057 0.00039 0.00167 0.00924 0.01088 -2.73968 D39 1.39294 0.00021 0.00301 0.00909 0.01211 1.40504 D40 -0.61865 0.00012 0.00287 0.01141 0.01427 -0.60438 D41 1.50466 0.00027 0.00179 0.00987 0.01161 1.51626 D42 -0.63503 0.00008 0.00312 0.00972 0.01283 -0.62220 D43 -2.64661 -0.00001 0.00298 0.01205 0.01500 -2.63162 Item Value Threshold Converged? Maximum Force 0.004043 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.078969 0.001800 NO RMS Displacement 0.020492 0.001200 NO Predicted change in Energy=-2.021498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450663 0.128876 -0.037853 2 1 0 1.902297 0.239717 0.975272 3 1 0 2.303154 0.177965 -0.744456 4 6 0 0.527773 1.292586 -0.257643 5 6 0 -0.775527 1.231443 0.039144 6 6 0 -1.379553 -0.057723 0.512762 7 1 0 0.988928 2.195030 -0.651544 8 1 0 -1.447940 2.074217 -0.077293 9 1 0 -2.476202 -0.060285 0.386588 10 1 0 -1.192343 -0.176181 1.599616 11 6 0 -0.748766 -1.229334 -0.261819 12 1 0 -1.174830 -2.186492 0.085947 13 1 0 -1.022631 -1.140139 -1.331863 14 6 0 0.782703 -1.260113 -0.129240 15 1 0 1.204651 -1.808912 -0.992079 16 1 0 1.058488 -1.847453 0.767491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114755 0.000000 3 H 1.108350 1.766908 0.000000 4 C 1.501417 2.125542 2.152056 0.000000 5 C 2.485459 3.005095 3.346957 1.338063 0.000000 6 C 2.889311 3.327600 3.898522 2.460640 1.500370 7 H 2.204270 2.702596 2.409227 1.087302 2.125759 8 H 3.491104 3.961991 4.255771 2.132350 1.084419 9 H 3.954264 4.428070 4.917140 3.356957 2.163694 10 H 3.124075 3.184269 4.223576 2.926685 2.142478 11 C 2.594684 3.273628 3.395239 2.826597 2.479258 12 H 3.502781 4.018221 4.286794 3.888560 3.441499 13 H 3.066275 3.972666 3.625367 3.078287 2.750476 14 C 1.543960 2.173229 2.181360 2.568608 2.943516 15 H 2.173958 2.924732 2.283791 3.258350 3.772040 16 H 2.169852 2.260854 2.817356 3.345505 3.657007 6 7 8 9 10 6 C 0.000000 7 H 3.469900 0.000000 8 H 2.213145 2.506528 0.000000 9 H 1.103887 4.262779 2.414250 0.000000 10 H 1.109203 3.930433 2.818092 1.770074 0.000000 11 C 1.539656 3.859758 3.381766 2.184295 2.184223 12 H 2.180766 4.942012 4.272573 2.510919 2.516516 13 H 2.168331 3.953802 3.476624 2.496404 3.090564 14 C 2.556024 3.500477 4.012010 3.510859 2.839834 15 H 3.465446 4.024183 4.790800 4.301988 3.889508 16 H 3.035138 4.284876 4.730257 3.979082 2.924350 11 12 13 14 15 11 C 0.000000 12 H 1.103913 0.000000 13 H 1.108130 1.768674 0.000000 14 C 1.537505 2.176332 2.172539 0.000000 15 H 2.164493 2.639439 2.350212 1.106215 0.000000 16 H 2.169727 2.359483 3.039512 1.106866 1.766051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367648 -0.523742 0.184991 2 1 0 -1.630377 -0.721788 1.250087 3 1 0 -2.273344 -0.793533 -0.394118 4 6 0 -0.228725 -1.430622 -0.181993 5 6 0 1.048453 -1.046959 -0.072309 6 6 0 1.379387 0.359755 0.331114 7 1 0 -0.505970 -2.425939 -0.520676 8 1 0 1.883203 -1.701910 -0.296357 9 1 0 2.412828 0.627840 0.050586 10 1 0 1.324618 0.450084 1.435275 11 6 0 0.378013 1.326255 -0.327420 12 1 0 0.601681 2.365136 -0.028551 13 1 0 0.511120 1.285806 -1.426783 14 6 0 -1.079766 0.984328 0.021706 15 1 0 -1.740898 1.396357 -0.763691 16 1 0 -1.361142 1.503854 0.957693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6610472 4.5486087 2.5639873 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 146.3911548892 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999326 -0.000891 -0.000518 -0.036698 Ang= -4.21 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(RPM6) = -0.230750604919E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9999 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 0.000408479 0.000394564 0.000197741 2 1 -0.000554021 0.000441356 -0.001227382 3 1 -0.001062393 -0.000075489 -0.000218636 4 6 -0.000063585 -0.000205181 0.000983285 5 6 0.000788869 -0.000949350 -0.001492337 6 6 0.001299573 -0.000725242 -0.000087761 7 1 0.000560842 -0.000245703 0.000797814 8 1 -0.000057036 0.000119998 0.000162782 9 1 -0.000463677 0.000008666 -0.000352620 10 1 -0.000166068 -0.000190112 0.000206847 11 6 0.000064589 0.000918719 0.000106582 12 1 -0.000066764 -0.000321887 0.000261246 13 1 -0.000054317 0.000162438 0.000151079 14 6 -0.000593721 0.000690083 0.000572414 15 1 -0.000013181 -0.000196240 -0.000045400 16 1 -0.000027589 0.000173380 -0.000015654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492337 RMS 0.000546884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689765 RMS 0.000370601 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 6 7 8 DE= -2.35D-04 DEPred=-2.02D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 3.8838D+00 5.1071D-01 Trust test= 1.16D+00 RLast= 1.70D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.00459 0.01287 0.01521 0.02534 Eigenvalues --- 0.02925 0.03285 0.03579 0.04705 0.04823 Eigenvalues --- 0.05169 0.05779 0.05884 0.07712 0.08248 Eigenvalues --- 0.08648 0.08811 0.10062 0.11023 0.11411 Eigenvalues --- 0.12598 0.15740 0.16036 0.18942 0.20276 Eigenvalues --- 0.21951 0.26650 0.27066 0.27711 0.28833 Eigenvalues --- 0.31868 0.32817 0.32855 0.32902 0.33040 Eigenvalues --- 0.33063 0.34057 0.35101 0.35676 0.43836 Eigenvalues --- 0.49907 0.58052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.09266459D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23731 -0.23731 Iteration 1 RMS(Cart)= 0.01797777 RMS(Int)= 0.00018378 Iteration 2 RMS(Cart)= 0.00021508 RMS(Int)= 0.00004316 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10658 -0.00130 -0.00051 -0.00562 -0.00612 2.10046 R2 2.09448 -0.00068 0.00094 -0.00048 0.00046 2.09494 R3 2.83727 -0.00169 0.00369 -0.00141 0.00227 2.83954 R4 2.91766 -0.00039 -0.00023 -0.00185 -0.00209 2.91557 R5 2.52857 -0.00082 -0.00017 -0.00153 -0.00171 2.52687 R6 2.05470 -0.00026 0.00050 -0.00034 0.00016 2.05486 R7 2.83529 0.00001 -0.00289 0.00298 0.00010 2.83538 R8 2.04926 0.00011 -0.00076 0.00017 -0.00059 2.04866 R9 2.08604 0.00050 -0.00072 0.00049 -0.00024 2.08580 R10 2.09609 0.00019 0.00036 0.00206 0.00242 2.09851 R11 2.90953 -0.00140 0.00012 -0.00571 -0.00558 2.90395 R12 2.08609 0.00039 0.00092 0.00189 0.00281 2.08890 R13 2.09406 -0.00012 0.00015 -0.00047 -0.00032 2.09374 R14 2.90546 -0.00070 0.00007 -0.00299 -0.00292 2.90255 R15 2.09044 0.00013 -0.00006 0.00034 0.00029 2.09073 R16 2.09167 -0.00011 -0.00004 -0.00037 -0.00040 2.09127 A1 1.83733 0.00025 0.00317 0.00731 0.01047 1.84779 A2 1.88074 -0.00044 -0.00040 -0.00321 -0.00356 1.87718 A3 1.89496 0.00015 0.00051 0.00183 0.00239 1.89735 A4 1.92317 -0.00023 -0.00103 -0.00501 -0.00601 1.91716 A5 1.91226 -0.00002 -0.00167 -0.00285 -0.00449 1.90777 A6 2.00720 0.00030 -0.00018 0.00257 0.00222 2.00942 A7 2.13037 -0.00018 0.00132 0.00231 0.00350 2.13387 A8 2.02153 -0.00052 -0.00104 -0.00554 -0.00651 2.01502 A9 2.13103 0.00070 -0.00028 0.00326 0.00304 2.13408 A10 2.09602 0.00015 0.00109 0.00238 0.00330 2.09932 A11 2.14674 -0.00005 -0.00070 -0.00144 -0.00212 2.14462 A12 2.03984 -0.00009 -0.00036 -0.00041 -0.00075 2.03909 A13 1.94535 0.00005 -0.00093 -0.00392 -0.00482 1.94053 A14 1.91041 0.00004 -0.00037 0.00454 0.00417 1.91458 A15 1.90720 0.00002 0.00345 0.00200 0.00535 1.91255 A16 1.85399 0.00004 -0.00196 -0.00085 -0.00282 1.85117 A17 1.92595 -0.00016 0.00093 -0.00204 -0.00107 1.92488 A18 1.92041 0.00001 -0.00129 0.00028 -0.00103 1.91939 A19 1.92110 -0.00004 -0.00194 -0.00341 -0.00531 1.91579 A20 1.90000 0.00004 -0.00009 -0.00013 -0.00019 1.89981 A21 1.96052 -0.00019 0.00246 0.00136 0.00371 1.96423 A22 1.85314 0.00004 0.00022 0.00226 0.00246 1.85560 A23 1.91763 0.00016 -0.00060 -0.00068 -0.00122 1.91641 A24 1.90821 -0.00001 -0.00016 0.00067 0.00053 1.90874 A25 2.00207 0.00003 0.00052 0.00185 0.00222 2.00428 A26 1.90441 0.00004 -0.00021 -0.00025 -0.00041 1.90400 A27 1.89824 -0.00003 -0.00003 -0.00042 -0.00041 1.89783 A28 1.89928 -0.00013 -0.00049 -0.00067 -0.00111 1.89817 A29 1.90568 0.00008 0.00064 -0.00033 0.00035 1.90603 A30 1.84796 0.00001 -0.00050 -0.00036 -0.00087 1.84708 D1 -1.61501 -0.00052 -0.00450 -0.02695 -0.03144 -1.64645 D2 1.50311 -0.00044 -0.00455 -0.02523 -0.02976 1.47334 D3 2.67225 -0.00045 -0.00751 -0.03124 -0.03877 2.63348 D4 -0.49282 -0.00037 -0.00756 -0.02953 -0.03710 -0.52992 D5 0.50079 -0.00046 -0.00426 -0.02528 -0.02956 0.47123 D6 -2.66428 -0.00038 -0.00431 -0.02357 -0.02788 -2.69216 D7 1.98527 -0.00008 0.00469 0.02326 0.02793 2.01320 D8 -2.16223 -0.00020 0.00425 0.02349 0.02772 -2.13451 D9 -0.15406 -0.00018 0.00353 0.02271 0.02624 -0.12782 D10 -2.29995 0.00029 0.00785 0.03141 0.03926 -2.26069 D11 -0.16426 0.00017 0.00741 0.03165 0.03905 -0.12521 D12 1.84391 0.00019 0.00668 0.03087 0.03757 1.88148 D13 -0.12276 0.00018 0.00495 0.02432 0.02927 -0.09349 D14 2.01292 0.00007 0.00451 0.02456 0.02906 2.04198 D15 -2.26209 0.00008 0.00378 0.02378 0.02758 -2.23451 D16 -0.08055 0.00032 -0.00320 0.00795 0.00477 -0.07578 D17 3.09903 0.00005 -0.00420 -0.00905 -0.01321 3.08582 D18 3.08599 0.00025 -0.00313 0.00624 0.00311 3.08910 D19 -0.01762 -0.00002 -0.00414 -0.01076 -0.01488 -0.03249 D20 -2.80089 -0.00005 0.00608 0.01109 0.01718 -2.78371 D21 1.43653 -0.00016 0.00929 0.01166 0.02095 1.45748 D22 -0.66760 -0.00020 0.00897 0.00730 0.01629 -0.65131 D23 0.30498 0.00021 0.00701 0.02705 0.03407 0.33906 D24 -1.74078 0.00010 0.01022 0.02761 0.03785 -1.70294 D25 2.43827 0.00005 0.00990 0.02325 0.03318 2.47146 D26 3.12881 -0.00011 -0.00760 -0.00839 -0.01603 3.11278 D27 -1.12989 -0.00005 -0.00848 -0.00765 -0.01614 -1.14604 D28 0.98602 -0.00016 -0.00716 -0.00600 -0.01320 0.97282 D29 -1.00948 -0.00014 -0.00590 -0.01330 -0.01921 -1.02869 D30 1.01500 -0.00008 -0.00678 -0.01256 -0.01932 0.99568 D31 3.13091 -0.00019 -0.00546 -0.01091 -0.01638 3.11454 D32 1.03080 -0.00018 -0.00851 -0.01539 -0.02391 1.00690 D33 3.05529 -0.00013 -0.00939 -0.01465 -0.02402 3.03127 D34 -1.11198 -0.00023 -0.00807 -0.01300 -0.02107 -1.13306 D35 -0.59494 -0.00010 0.00138 -0.01139 -0.01000 -0.60495 D36 -2.73340 -0.00007 0.00167 -0.01185 -0.01016 -2.74356 D37 1.54037 -0.00006 0.00218 -0.01088 -0.00871 1.53166 D38 -2.73968 -0.00004 0.00258 -0.00746 -0.00487 -2.74456 D39 1.40504 -0.00001 0.00287 -0.00792 -0.00503 1.40001 D40 -0.60438 0.00000 0.00339 -0.00696 -0.00358 -0.60796 D41 1.51626 -0.00018 0.00275 -0.01019 -0.00744 1.50882 D42 -0.62220 -0.00016 0.00304 -0.01065 -0.00760 -0.62980 D43 -2.63162 -0.00014 0.00356 -0.00969 -0.00615 -2.63776 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.070987 0.001800 NO RMS Displacement 0.017962 0.001200 NO Predicted change in Energy=-8.683240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453805 0.128584 -0.047620 2 1 0 1.926257 0.243735 0.951877 3 1 0 2.282961 0.174804 -0.782021 4 6 0 0.528614 1.295395 -0.248722 5 6 0 -0.774449 1.231889 0.044520 6 6 0 -1.384798 -0.059969 0.502600 7 1 0 0.994735 2.201281 -0.628871 8 1 0 -1.440813 2.081891 -0.048959 9 1 0 -2.478659 -0.058717 0.355112 10 1 0 -1.222034 -0.184588 1.593999 11 6 0 -0.745606 -1.230697 -0.260474 12 1 0 -1.171915 -2.186346 0.095762 13 1 0 -1.015579 -1.149602 -1.331977 14 6 0 0.783782 -1.259230 -0.121407 15 1 0 1.208190 -1.821040 -0.974808 16 1 0 1.056370 -1.834187 0.784020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111515 0.000000 3 H 1.108594 1.771551 0.000000 4 C 1.502621 2.121517 2.148922 0.000000 5 C 2.488150 3.015553 3.338915 1.337160 0.000000 6 C 2.897579 3.355171 3.893305 2.462243 1.500420 7 H 2.201062 2.683000 2.406157 1.087387 2.126779 8 H 3.492023 3.964549 4.247452 2.130052 1.084105 9 H 3.957468 4.455434 4.901085 3.352898 2.160200 10 H 3.154854 3.241530 4.249662 2.941213 2.146538 11 C 2.594294 3.283686 3.379299 2.829296 2.481568 12 H 3.503408 4.029503 4.275711 3.890114 3.441647 13 H 3.062873 3.976402 3.596786 3.088039 2.761229 14 C 1.542855 2.171656 2.177247 2.570492 2.943006 15 H 2.172795 2.913937 2.275016 3.271268 3.780246 16 H 2.168421 2.258901 2.827199 3.337569 3.646859 6 7 8 9 10 6 C 0.000000 7 H 3.472125 0.000000 8 H 2.212447 2.506480 0.000000 9 H 1.103760 4.259141 2.413007 0.000000 10 H 1.110484 3.943042 2.807864 1.769122 0.000000 11 C 1.536702 3.865614 3.391355 2.180815 2.181834 12 H 2.175389 4.946791 4.279147 2.510308 2.500853 13 H 2.165478 3.970408 3.502785 2.485337 3.087913 14 C 2.555455 3.503877 4.014618 3.508820 2.849696 15 H 3.465211 4.042809 4.807003 4.297362 3.896502 16 H 3.030899 4.276103 4.718627 3.979031 2.927177 11 12 13 14 15 11 C 0.000000 12 H 1.105400 0.000000 13 H 1.107962 1.771360 0.000000 14 C 1.535962 2.175191 2.171451 0.000000 15 H 2.162428 2.635235 2.350223 1.106366 0.000000 16 H 2.168476 2.358595 3.039584 1.106652 1.765417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381185 -0.498947 0.175245 2 1 0 -1.668135 -0.702591 1.229595 3 1 0 -2.274092 -0.743467 -0.434598 4 6 0 -0.253876 -1.428557 -0.175282 5 6 0 1.028985 -1.066635 -0.069086 6 6 0 1.389429 0.336977 0.319776 7 1 0 -0.551749 -2.422375 -0.500870 8 1 0 1.850408 -1.744740 -0.270882 9 1 0 2.422704 0.581503 0.018384 10 1 0 1.359601 0.438490 1.425208 11 6 0 0.399653 1.320178 -0.324513 12 1 0 0.644485 2.353056 -0.016080 13 1 0 0.525746 1.285672 -1.424736 14 6 0 -1.060647 1.003324 0.030887 15 1 0 -1.718306 1.440841 -0.743781 16 1 0 -1.324819 1.515574 0.975603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6608368 4.5502740 2.5575214 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 146.3801929487 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000336 -0.000471 0.009111 Ang= -1.05 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(RPM6) = -0.243731324645E-02 A.U. after 12 cycles NFock= 11 Conv=0.14D-08 -V/T= 0.9999 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 -0.000879868 0.001145324 -0.001640122 2 1 0.000487559 0.000340873 -0.000193098 3 1 -0.000543810 0.000070036 0.000289116 4 6 0.001038066 -0.000855230 0.000535966 5 6 0.000697617 -0.000836670 0.000008517 6 6 0.000719864 0.000399355 0.000949263 7 1 0.000231324 -0.000008301 0.000839532 8 1 -0.000461201 0.000128430 -0.000359789 9 1 -0.000878072 -0.000071369 -0.000318290 10 1 0.000044345 0.000356505 -0.000372820 11 6 -0.000482467 -0.000420451 -0.000280278 12 1 0.000188799 -0.000181751 -0.000310499 13 1 -0.000028448 0.000009524 -0.000027911 14 6 -0.000173707 0.000157364 0.000738057 15 1 0.000085180 -0.000273661 -0.000051040 16 1 -0.000045181 0.000040022 0.000193397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640122 RMS 0.000541141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777142 RMS 0.000299346 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.30D-04 DEPred=-8.68D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.8838D+00 4.7435D-01 Trust test= 1.49D+00 RLast= 1.58D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00491 0.01344 0.01391 0.02461 Eigenvalues --- 0.02917 0.03181 0.03603 0.04761 0.04864 Eigenvalues --- 0.05171 0.05835 0.06302 0.07782 0.08379 Eigenvalues --- 0.08673 0.08899 0.10046 0.11347 0.11603 Eigenvalues --- 0.12637 0.15767 0.16133 0.19120 0.20403 Eigenvalues --- 0.21896 0.27084 0.27693 0.28300 0.30591 Eigenvalues --- 0.31997 0.32833 0.32884 0.33027 0.33059 Eigenvalues --- 0.33476 0.34044 0.35107 0.35635 0.44617 Eigenvalues --- 0.51774 0.58028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.47572097D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73525 -0.43890 -0.29635 Iteration 1 RMS(Cart)= 0.04095627 RMS(Int)= 0.00090372 Iteration 2 RMS(Cart)= 0.00110019 RMS(Int)= 0.00026531 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10046 0.00007 -0.00513 -0.00115 -0.00628 2.09418 R2 2.09494 -0.00060 0.00152 -0.00103 0.00048 2.09542 R3 2.83954 -0.00178 0.00629 -0.00071 0.00549 2.84503 R4 2.91557 0.00042 -0.00182 0.00051 -0.00142 2.91415 R5 2.52687 -0.00001 -0.00147 -0.00046 -0.00192 2.52494 R6 2.05486 -0.00020 0.00074 -0.00011 0.00063 2.05549 R7 2.83538 -0.00023 -0.00354 -0.00002 -0.00346 2.83192 R8 2.04866 0.00042 -0.00139 0.00095 -0.00044 2.04822 R9 2.08580 0.00091 -0.00108 0.00266 0.00157 2.08738 R10 2.09851 -0.00040 0.00223 -0.00019 0.00204 2.10055 R11 2.90395 0.00032 -0.00395 -0.00013 -0.00398 2.89996 R12 2.08890 -0.00002 0.00322 0.00140 0.00462 2.09353 R13 2.09374 0.00003 -0.00005 0.00007 0.00002 2.09377 R14 2.90255 0.00014 -0.00205 -0.00083 -0.00289 2.89965 R15 2.09073 0.00021 0.00014 0.00094 0.00108 2.09181 R16 2.09127 0.00013 -0.00035 0.00044 0.00010 2.09136 A1 1.84779 -0.00012 0.01166 0.00221 0.01374 1.86153 A2 1.87718 -0.00027 -0.00312 -0.00396 -0.00671 1.87047 A3 1.89735 0.00009 0.00239 -0.00045 0.00221 1.89956 A4 1.91716 -0.00010 -0.00570 -0.00201 -0.00741 1.90975 A5 1.90777 0.00015 -0.00539 0.00084 -0.00422 1.90355 A6 2.00942 0.00023 0.00140 0.00327 0.00354 2.01296 A7 2.13387 0.00002 0.00422 0.00490 0.00828 2.14215 A8 2.01502 -0.00020 -0.00609 -0.00547 -0.01114 2.00388 A9 2.13408 0.00018 0.00189 0.00065 0.00295 2.13703 A10 2.09932 0.00029 0.00379 0.00527 0.00833 2.10765 A11 2.14462 0.00003 -0.00243 -0.00160 -0.00375 2.14087 A12 2.03909 -0.00032 -0.00100 -0.00373 -0.00445 2.03463 A13 1.94053 0.00022 -0.00471 -0.00447 -0.00900 1.93153 A14 1.91458 -0.00035 0.00261 0.00047 0.00307 1.91765 A15 1.91255 -0.00007 0.00824 0.00247 0.01028 1.92283 A16 1.85117 0.00007 -0.00452 0.00005 -0.00453 1.84664 A17 1.92488 -0.00021 0.00037 -0.00125 -0.00067 1.92421 A18 1.91939 0.00033 -0.00236 0.00270 0.00030 1.91969 A19 1.91579 0.00033 -0.00632 0.00140 -0.00471 1.91109 A20 1.89981 0.00014 -0.00025 0.00078 0.00070 1.90051 A21 1.96423 -0.00041 0.00580 -0.00075 0.00437 1.96860 A22 1.85560 -0.00013 0.00208 0.00007 0.00205 1.85765 A23 1.91641 0.00007 -0.00165 -0.00181 -0.00316 1.91325 A24 1.90874 0.00002 0.00018 0.00038 0.00067 1.90941 A25 2.00428 0.00007 0.00228 0.00069 0.00194 2.00622 A26 1.90400 0.00001 -0.00057 0.00040 0.00014 1.90414 A27 1.89783 0.00000 -0.00034 0.00008 0.00004 1.89787 A28 1.89817 -0.00016 -0.00143 -0.00091 -0.00200 1.89617 A29 1.90603 0.00007 0.00105 0.00027 0.00160 1.90763 A30 1.84708 0.00000 -0.00126 -0.00064 -0.00205 1.84503 D1 -1.64645 -0.00046 -0.02873 -0.04155 -0.07026 -1.71671 D2 1.47334 -0.00045 -0.02757 -0.03730 -0.06476 1.40859 D3 2.63348 -0.00011 -0.03788 -0.04098 -0.07904 2.55444 D4 -0.52992 -0.00010 -0.03672 -0.03673 -0.07353 -0.60345 D5 0.47123 -0.00040 -0.02705 -0.04293 -0.07009 0.40114 D6 -2.69216 -0.00039 -0.02588 -0.03868 -0.06459 -2.75675 D7 2.01320 0.00019 0.02639 0.05086 0.07713 2.09033 D8 -2.13451 0.00004 0.02569 0.05047 0.07599 -2.05852 D9 -0.12782 0.00005 0.02370 0.04997 0.07365 -0.05417 D10 -2.26069 0.00018 0.03867 0.05370 0.09240 -2.16828 D11 -0.12521 0.00002 0.03796 0.05331 0.09126 -0.03395 D12 1.88148 0.00003 0.03597 0.05280 0.08892 1.97040 D13 -0.09349 0.00033 0.02770 0.05413 0.08178 -0.01171 D14 2.04198 0.00018 0.02699 0.05373 0.08064 2.12262 D15 -2.23451 0.00018 0.02500 0.05323 0.07830 -2.15621 D16 -0.07578 0.00028 -0.00049 0.00440 0.00404 -0.07174 D17 3.08582 0.00027 -0.01496 0.00841 -0.00639 3.07942 D18 3.08910 0.00028 -0.00163 -0.00007 -0.00171 3.08738 D19 -0.03249 0.00027 -0.01610 0.00394 -0.01215 -0.04464 D20 -2.78371 0.00000 0.02022 0.02189 0.04220 -2.74151 D21 1.45748 -0.00001 0.02701 0.02422 0.05123 1.50871 D22 -0.65131 -0.00016 0.02319 0.01903 0.04233 -0.60898 D23 0.33906 0.00001 0.03380 0.01813 0.05202 0.39107 D24 -1.70294 0.00000 0.04059 0.02046 0.06105 -1.64189 D25 2.47146 -0.00015 0.03676 0.01528 0.05215 2.52361 D26 3.11278 -0.00024 -0.02128 -0.00679 -0.02826 3.08452 D27 -1.14604 -0.00013 -0.02246 -0.00548 -0.02802 -1.17406 D28 0.97282 -0.00028 -0.01864 -0.00495 -0.02381 0.94901 D29 -1.02869 -0.00014 -0.02149 -0.01156 -0.03312 -1.06181 D30 0.99568 -0.00003 -0.02267 -0.01026 -0.03288 0.96280 D31 3.11454 -0.00018 -0.01885 -0.00973 -0.02867 3.08586 D32 1.00690 0.00003 -0.02821 -0.01063 -0.03885 0.96805 D33 3.03127 0.00013 -0.02938 -0.00933 -0.03862 2.99265 D34 -1.13306 -0.00002 -0.02557 -0.00880 -0.03441 -1.16746 D35 -0.60495 -0.00006 -0.00564 -0.03281 -0.03841 -0.64336 D36 -2.74356 0.00000 -0.00539 -0.03312 -0.03842 -2.78198 D37 1.53166 0.00005 -0.00368 -0.03202 -0.03575 1.49591 D38 -2.74456 -0.00024 -0.00036 -0.03279 -0.03309 -2.77765 D39 1.40001 -0.00018 -0.00011 -0.03310 -0.03310 1.36691 D40 -0.60796 -0.00014 0.00160 -0.03199 -0.03043 -0.63839 D41 1.50882 -0.00014 -0.00203 -0.03206 -0.03415 1.47467 D42 -0.62980 -0.00008 -0.00179 -0.03237 -0.03415 -0.66395 D43 -2.63776 -0.00003 -0.00008 -0.03126 -0.03149 -2.66925 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.158707 0.001800 NO RMS Displacement 0.040859 0.001200 NO Predicted change in Energy=-1.419067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461224 0.127592 -0.074718 2 1 0 1.987498 0.251564 0.892627 3 1 0 2.237002 0.167322 -0.866005 4 6 0 0.529835 1.300532 -0.227477 5 6 0 -0.771863 1.232576 0.066188 6 6 0 -1.396560 -0.063835 0.484328 7 1 0 1.001309 2.214791 -0.581002 8 1 0 -1.429949 2.091926 0.009492 9 1 0 -2.484502 -0.051778 0.293638 10 1 0 -1.283015 -0.201476 1.581475 11 6 0 -0.739469 -1.232795 -0.261826 12 1 0 -1.167977 -2.188876 0.098190 13 1 0 -0.994447 -1.160371 -1.337627 14 6 0 0.786208 -1.258691 -0.100225 15 1 0 1.219234 -1.857280 -0.924539 16 1 0 1.046336 -1.797998 0.830512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108191 0.000000 3 H 1.108849 1.778239 0.000000 4 C 1.505526 2.116541 2.146229 0.000000 5 C 2.495500 3.042935 3.325209 1.336142 0.000000 6 C 2.918237 3.423161 3.883246 2.465596 1.498589 7 H 2.196417 2.645451 2.408380 1.087721 2.127849 8 H 3.496367 3.980679 4.232863 2.126785 1.083870 9 H 3.966941 4.522122 4.866763 3.344628 2.152773 10 H 3.222129 3.372834 4.303103 2.968967 2.147994 11 C 2.593976 3.312466 3.344359 2.833736 2.487307 12 H 3.508365 4.067419 4.251497 3.894175 3.444454 13 H 3.046984 3.982410 3.525260 3.100309 2.783242 14 C 1.542102 2.170189 2.173646 2.575179 2.943075 15 H 2.172664 2.887826 2.266780 3.306500 3.806995 16 H 2.167826 2.256180 2.856280 3.314665 3.615856 6 7 8 9 10 6 C 0.000000 7 H 3.475175 0.000000 8 H 2.207689 2.504954 0.000000 9 H 1.104594 4.248907 2.405887 0.000000 10 H 1.111562 3.966459 2.784316 1.767627 0.000000 11 C 1.534595 3.875310 3.406486 2.179101 2.181014 12 H 2.171901 4.955743 4.289728 2.517663 2.482565 13 H 2.164165 3.993400 3.547088 2.471896 3.086084 14 C 2.556142 3.513189 4.018710 3.508463 2.868363 15 H 3.470407 4.092343 4.846320 4.296679 3.909353 16 H 3.015776 4.254042 4.683756 3.975467 2.922107 11 12 13 14 15 11 C 0.000000 12 H 1.107846 0.000000 13 H 1.107974 1.774685 0.000000 14 C 1.534430 2.173351 2.170613 0.000000 15 H 2.160020 2.618150 2.357267 1.106938 0.000000 16 H 2.168354 2.364797 3.045027 1.106702 1.764542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402695 -0.468282 0.148582 2 1 0 -1.746964 -0.689564 1.178437 3 1 0 -2.260208 -0.672721 -0.524042 4 6 0 -0.283700 -1.426566 -0.161501 5 6 0 1.005246 -1.090766 -0.056000 6 6 0 1.406078 0.309574 0.296351 7 1 0 -0.604802 -2.420940 -0.463579 8 1 0 1.809545 -1.797375 -0.225060 9 1 0 2.434301 0.519259 -0.048493 10 1 0 1.426823 0.430024 1.401173 11 6 0 0.423396 1.312812 -0.322381 12 1 0 0.695305 2.339363 -0.006815 13 1 0 0.529371 1.285365 -1.424934 14 6 0 -1.035679 1.026689 0.056710 15 1 0 -1.696354 1.516987 -0.683849 16 1 0 -1.262892 1.508837 1.026605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6610164 4.5430743 2.5427639 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 146.3103119978 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.001026 -0.001103 0.011231 Ang= -1.30 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(RPM6) = -0.264158289920E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9999 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 -0.003550974 0.002347479 -0.003201171 2 1 0.001860753 0.000077764 0.000613809 3 1 -0.000031173 0.000305124 0.000848088 4 6 0.002844452 -0.002361104 -0.000139035 5 6 0.001224161 -0.000276269 0.000446102 6 6 -0.000370054 0.000360458 0.002173732 7 1 -0.000203473 0.000283973 0.001045744 8 1 -0.000799658 0.000516749 -0.000664106 9 1 -0.001013230 -0.000487610 -0.000326742 10 1 0.000424827 0.000669598 -0.000817541 11 6 -0.001144457 -0.001632648 -0.000377574 12 1 0.000489502 0.000434135 -0.000972583 13 1 0.000047142 -0.000026024 -0.000020815 14 6 0.000303949 -0.000099981 0.000924292 15 1 0.000207751 -0.000189670 0.000112368 16 1 -0.000289517 0.000078027 0.000355433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550974 RMS 0.001167873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002965254 RMS 0.000526393 Search for a local minimum. Step number 10 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 8 9 10 DE= -2.04D-04 DEPred=-1.42D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 3.8838D+00 1.0722D+00 Trust test= 1.44D+00 RLast= 3.57D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00606 0.01275 0.01397 0.02441 Eigenvalues --- 0.02907 0.03126 0.03629 0.04774 0.04848 Eigenvalues --- 0.05155 0.05775 0.06862 0.07927 0.08478 Eigenvalues --- 0.08699 0.09001 0.10107 0.11410 0.11995 Eigenvalues --- 0.12696 0.15781 0.16791 0.19197 0.20519 Eigenvalues --- 0.22069 0.27173 0.27712 0.28388 0.30993 Eigenvalues --- 0.32250 0.32868 0.32880 0.33056 0.33194 Eigenvalues --- 0.33400 0.34892 0.35577 0.37257 0.44770 Eigenvalues --- 0.54231 0.66527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.03606249D-05. DidBck=T Rises=F En-DIIS coefs: 0.76598 0.00000 0.00000 0.23402 Iteration 1 RMS(Cart)= 0.12615143 RMS(Int)= 0.06002850 Iteration 2 RMS(Cart)= 0.05819585 RMS(Int)= 0.00440635 Iteration 3 RMS(Cart)= 0.00253850 RMS(Int)= 0.00377396 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00377396 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00377396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09418 0.00143 0.00340 -0.02241 -0.01901 2.07517 R2 2.09542 -0.00062 -0.00115 0.00252 0.00137 2.09679 R3 2.84503 -0.00297 -0.00546 0.01982 0.01273 2.85776 R4 2.91415 0.00073 0.00105 -0.00826 -0.01014 2.90401 R5 2.52494 0.00054 0.00102 -0.00807 -0.00597 2.51897 R6 2.05549 -0.00019 -0.00068 0.00297 0.00229 2.05778 R7 2.83192 0.00065 0.00364 -0.01027 -0.00374 2.82818 R8 2.04822 0.00093 0.00099 -0.00012 0.00087 2.04909 R9 2.08738 0.00105 0.00040 0.00547 0.00587 2.09325 R10 2.10055 -0.00085 -0.00140 0.00669 0.00529 2.10584 R11 2.89996 0.00101 0.00212 -0.01795 -0.01402 2.88594 R12 2.09353 -0.00088 -0.00265 0.01524 0.01259 2.10612 R13 2.09377 0.00001 -0.00008 -0.00053 -0.00061 2.09316 R14 2.89965 0.00060 0.00129 -0.01251 -0.01225 2.88741 R15 2.09181 0.00010 -0.00027 0.00339 0.00313 2.09494 R16 2.09136 0.00019 0.00011 0.00006 0.00017 2.09154 A1 1.86153 -0.00057 -0.00879 0.05048 0.03947 1.90100 A2 1.87047 0.00007 0.00280 -0.02181 -0.01306 1.85740 A3 1.89956 -0.00010 -0.00158 0.00606 0.00888 1.90844 A4 1.90975 -0.00013 0.00415 -0.03019 -0.02125 1.88850 A5 1.90355 0.00036 0.00369 -0.01245 -0.00397 1.89958 A6 2.01296 0.00030 -0.00117 0.01210 -0.00646 2.00649 A7 2.14215 0.00017 -0.00406 0.03551 0.01993 2.16208 A8 2.00388 0.00029 0.00516 -0.04235 -0.03150 1.97238 A9 2.13703 -0.00046 -0.00113 0.00713 0.01169 2.14873 A10 2.10765 0.00034 -0.00380 0.03481 0.02385 2.13150 A11 2.14087 -0.00004 0.00206 -0.01662 -0.01119 2.12968 A12 2.03463 -0.00030 0.00157 -0.01784 -0.01293 2.02170 A13 1.93153 0.00070 0.00415 -0.02979 -0.02332 1.90821 A14 1.91765 -0.00054 -0.00133 0.00958 0.00838 1.92603 A15 1.92283 -0.00039 -0.00706 0.03842 0.02699 1.94982 A16 1.84664 0.00013 0.00365 -0.01582 -0.01276 1.83388 A17 1.92421 -0.00044 -0.00051 -0.00378 -0.00249 1.92173 A18 1.91969 0.00058 0.00144 -0.00090 0.00101 1.92070 A19 1.91109 0.00054 0.00425 -0.01754 -0.01021 1.90088 A20 1.90051 0.00028 -0.00003 0.00422 0.00654 1.90705 A21 1.96860 -0.00072 -0.00432 0.01036 -0.00303 1.96557 A22 1.85765 -0.00028 -0.00127 0.00866 0.00606 1.86370 A23 1.91325 0.00012 0.00162 -0.00958 -0.00444 1.90881 A24 1.90941 0.00009 -0.00012 0.00394 0.00559 1.91500 A25 2.00622 0.00029 -0.00148 0.00096 -0.01622 1.99000 A26 1.90414 -0.00022 0.00027 0.00088 0.00626 1.91040 A27 1.89787 0.00008 0.00012 0.00203 0.00659 1.90446 A28 1.89617 -0.00012 0.00121 -0.00269 0.00388 1.90005 A29 1.90763 -0.00013 -0.00108 0.00377 0.00687 1.91450 A30 1.84503 0.00007 0.00117 -0.00555 -0.00672 1.83830 D1 -1.71671 -0.00040 0.02823 -0.32655 -0.29744 -2.01415 D2 1.40859 -0.00058 0.02661 -0.30715 -0.27899 1.12960 D3 2.55444 0.00030 0.03497 -0.35888 -0.32604 2.22839 D4 -0.60345 0.00012 0.03335 -0.33948 -0.30759 -0.91104 D5 0.40114 -0.00029 0.02752 -0.32711 -0.29981 0.10133 D6 -2.75675 -0.00046 0.02589 -0.30771 -0.28135 -3.03810 D7 2.09033 0.00054 -0.02921 0.38491 0.35331 2.44364 D8 -2.05852 0.00043 -0.02846 0.38275 0.35176 -1.70676 D9 -0.05417 0.00044 -0.02685 0.37774 0.35073 0.29656 D10 -2.16828 0.00000 -0.03855 0.44157 0.40347 -1.76481 D11 -0.03395 -0.00011 -0.03780 0.43941 0.40192 0.36797 D12 1.97040 -0.00010 -0.03619 0.43439 0.40088 2.37128 D13 -0.01171 0.00033 -0.03087 0.40047 0.36794 0.35623 D14 2.12262 0.00021 -0.03011 0.39831 0.36639 2.48901 D15 -2.15621 0.00023 -0.02851 0.39329 0.36536 -1.79085 D16 -0.07174 0.00026 0.00109 0.01307 0.01568 -0.05605 D17 3.07942 0.00030 0.00873 -0.03157 -0.02161 3.05781 D18 3.08738 0.00044 0.00276 -0.00737 -0.00421 3.08317 D19 -0.04464 0.00048 0.01040 -0.05201 -0.04151 -0.08615 D20 -2.74151 0.00010 -0.01989 0.19057 0.17099 -2.57052 D21 1.50871 -0.00015 -0.02605 0.22177 0.19518 1.70389 D22 -0.60898 -0.00026 -0.02257 0.19180 0.17007 -0.43891 D23 0.39107 0.00006 -0.02706 0.23258 0.20612 0.59719 D24 -1.64189 -0.00019 -0.03322 0.26377 0.23031 -1.41158 D25 2.52361 -0.00029 -0.02974 0.23381 0.20519 2.72880 D26 3.08452 -0.00034 0.01786 -0.10478 -0.08876 2.99576 D27 -1.17406 -0.00023 0.01869 -0.10175 -0.08355 -1.25761 D28 0.94901 -0.00040 0.01572 -0.08693 -0.07382 0.87519 D29 -1.06181 -0.00003 0.01806 -0.11905 -0.10178 -1.16360 D30 0.96280 0.00009 0.01890 -0.11602 -0.09657 0.86622 D31 3.08586 -0.00008 0.01592 -0.10120 -0.08684 2.99902 D32 0.96805 0.00022 0.02308 -0.14107 -0.11813 0.84992 D33 2.99265 0.00033 0.02392 -0.13804 -0.11292 2.87974 D34 -1.16746 0.00016 0.02094 -0.12322 -0.10318 -1.27065 D35 -0.64336 -0.00016 0.00997 -0.21139 -0.19964 -0.84299 D36 -2.78198 0.00001 0.00973 -0.21115 -0.19947 -2.98145 D37 1.49591 0.00006 0.00825 -0.20512 -0.19729 1.29862 D38 -2.77765 -0.00045 0.00634 -0.18907 -0.18139 -2.95904 D39 1.36691 -0.00028 0.00609 -0.18883 -0.18122 1.18569 D40 -0.63839 -0.00023 0.00462 -0.18280 -0.17905 -0.81743 D41 1.47467 -0.00023 0.00702 -0.19630 -0.18935 1.28532 D42 -0.66395 -0.00006 0.00677 -0.19606 -0.18919 -0.85314 D43 -2.66925 -0.00001 0.00530 -0.19003 -0.18701 -2.85626 Item Value Threshold Converged? Maximum Force 0.002965 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.586501 0.001800 NO RMS Displacement 0.172672 0.001200 NO Predicted change in Energy=-1.594505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471742 0.119631 -0.195450 2 1 0 2.212996 0.273012 0.600104 3 1 0 1.990320 0.125543 -1.176368 4 6 0 0.539764 1.309579 -0.146617 5 6 0 -0.755415 1.227002 0.157575 6 6 0 -1.430442 -0.083645 0.415217 7 1 0 1.035272 2.248529 -0.388732 8 1 0 -1.379624 2.107890 0.258432 9 1 0 -2.481926 -0.028451 0.071214 10 1 0 -1.493736 -0.278298 1.510619 11 6 0 -0.710234 -1.236616 -0.280641 12 1 0 -1.155012 -2.199501 0.061638 13 1 0 -0.887398 -1.172606 -1.372159 14 6 0 0.792021 -1.244926 -0.001733 15 1 0 1.274726 -1.994756 -0.660315 16 1 0 0.977809 -1.599185 1.030245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098130 0.000000 3 H 1.109576 1.796437 0.000000 4 C 1.512264 2.105177 2.136924 0.000000 5 C 2.512195 3.149190 3.245255 1.332982 0.000000 6 C 2.972694 3.665519 3.778693 2.477588 1.496608 7 H 2.181758 2.503497 2.457551 1.088933 2.132728 8 H 3.505634 4.048511 4.164718 2.117880 1.084331 9 H 3.965417 4.734227 4.645553 3.311855 2.136460 10 H 3.444282 3.856533 4.418329 3.066416 2.154477 11 C 2.570541 3.405872 3.154488 2.839642 2.502696 12 H 3.513446 4.212689 4.102634 3.902471 3.451058 13 H 2.935994 3.948680 3.163034 3.114480 2.848794 14 C 1.536738 2.164605 2.166535 2.571015 2.920679 15 H 2.173833 2.758945 2.296530 3.423840 3.894886 16 H 2.168093 2.283819 2.978087 3.168248 3.428257 6 7 8 9 10 6 C 0.000000 7 H 3.487852 0.000000 8 H 2.197724 2.504061 0.000000 9 H 1.107702 4.215076 2.411239 0.000000 10 H 1.114361 4.048242 2.697200 1.763754 0.000000 11 C 1.527175 3.899321 3.453173 2.173099 2.177352 12 H 2.162806 4.978468 4.317731 2.544455 2.430082 13 H 2.162278 4.045732 3.696319 2.436173 3.078610 14 C 2.542000 3.523232 4.003137 3.493403 2.906245 15 H 3.482392 4.258704 4.972060 4.302781 3.914532 16 H 2.911150 4.101426 4.460447 3.918764 2.843244 11 12 13 14 15 11 C 0.000000 12 H 1.114509 0.000000 13 H 1.107653 1.783789 0.000000 14 C 1.527949 2.169370 2.168812 0.000000 15 H 2.158470 2.542984 2.420213 1.108594 0.000000 16 H 2.167802 2.418161 3.071239 1.106794 1.761428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470226 -0.307647 0.030945 2 1 0 -2.062180 -0.556063 0.921882 3 1 0 -2.130244 -0.341146 -0.860354 4 6 0 -0.431142 -1.397388 -0.109455 5 6 0 0.881256 -1.191214 -0.000160 6 6 0 1.457882 0.174300 0.206504 7 1 0 -0.864792 -2.375381 -0.312558 8 1 0 1.595780 -2.006272 -0.030305 9 1 0 2.444423 0.235289 -0.293515 10 1 0 1.669500 0.346208 1.286998 11 6 0 0.531275 1.265434 -0.325556 12 1 0 0.928104 2.259495 -0.014910 13 1 0 0.544083 1.247828 -1.432995 14 6 0 -0.904014 1.113598 0.175963 15 1 0 -1.552348 1.827042 -0.371431 16 1 0 -0.962516 1.420499 1.237746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6824404 4.5405493 2.5244479 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 146.3090984110 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998578 -0.004767 -0.004714 0.052885 Ang= -6.11 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(RPM6) = -0.367067026596E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9998 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 -0.010763120 0.005467198 -0.005639775 2 1 0.006743548 -0.000857782 0.001628304 3 1 0.001883109 0.000664502 0.001572116 4 6 0.007852001 -0.004733952 -0.002374636 5 6 0.000888671 0.000498827 0.003219035 6 6 -0.004749486 0.002377556 0.004247818 7 1 -0.001751324 0.001031862 0.001742265 8 1 -0.001649909 0.001186111 -0.001581976 9 1 -0.001004105 -0.001081199 -0.000435325 10 1 0.001625271 0.001740426 -0.001716567 11 6 -0.003377044 -0.006481706 -0.000972324 12 1 0.001470369 0.002061756 -0.002709326 13 1 0.000253141 -0.000268500 -0.000098329 14 6 0.003027671 -0.002442857 0.001828047 15 1 0.000472454 0.000436635 0.000419255 16 1 -0.000921245 0.000401122 0.000871418 ------------------------------------------------------------------- Cartesian Forces: Max 0.010763120 RMS 0.003208391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611831 RMS 0.001409897 Search for a local minimum. Step number 11 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 10 11 DE= -1.03D-03 DEPred=-1.59D-04 R= 6.45D+00 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 3.8838D+00 4.6942D+00 Trust test= 6.45D+00 RLast= 1.56D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.36957 0.00007 0.00576 0.01242 0.01480 Eigenvalues --- 0.02442 0.02994 0.03114 0.03761 0.04805 Eigenvalues --- 0.04836 0.05199 0.05632 0.07276 0.08115 Eigenvalues --- 0.08568 0.08643 0.09256 0.10149 0.11369 Eigenvalues --- 0.12303 0.12659 0.15805 0.18285 0.19219 Eigenvalues --- 0.20376 0.22220 0.27328 0.27676 0.28589 Eigenvalues --- 0.31188 0.32670 0.32875 0.32932 0.33064 Eigenvalues --- 0.33265 0.33430 0.35085 0.35649 0.43753 Eigenvalues --- 0.50244 0.53856 RFO step: Lambda=-1.36968452D+00 EMin=-1.36956884D+00 I= 1 Eig= -1.37D+00 Dot1= -7.55D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.55D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.43D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07299260 RMS(Int)= 0.00771724 Iteration 2 RMS(Cart)= 0.00812350 RMS(Int)= 0.00050282 Iteration 3 RMS(Cart)= 0.00003724 RMS(Int)= 0.00050123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07517 0.00561 0.00000 0.25832 0.25832 2.33348 R2 2.09679 -0.00051 0.00000 0.00882 0.00882 2.10562 R3 2.85776 -0.00400 0.00000 -0.04368 -0.04443 2.81334 R4 2.90401 0.00279 0.00000 0.12739 0.12681 3.03082 R5 2.51897 0.00328 0.00000 0.14725 0.14705 2.66602 R6 2.05778 -0.00029 0.00000 -0.00741 -0.00741 2.05038 R7 2.82818 0.00169 0.00000 0.04504 0.04558 2.87376 R8 2.04909 0.00177 0.00000 0.04222 0.04222 2.09131 R9 2.09325 0.00103 0.00000 -0.01430 -0.01430 2.07896 R10 2.10584 -0.00208 0.00000 -0.07492 -0.07492 2.03092 R11 2.88594 0.00485 0.00000 0.24429 0.24494 3.13089 R12 2.10612 -0.00320 0.00000 -0.14534 -0.14534 1.96078 R13 2.09316 0.00004 0.00000 0.00082 0.00082 2.09398 R14 2.88741 0.00357 0.00000 0.19157 0.19182 3.07923 R15 2.09494 -0.00034 0.00000 -0.03094 -0.03094 2.06400 R16 2.09154 0.00053 0.00000 0.01906 0.01906 2.11060 A1 1.90100 -0.00182 0.00000 -0.09058 -0.09137 1.80963 A2 1.85740 0.00121 0.00000 0.08751 0.08839 1.94579 A3 1.90844 -0.00076 0.00000 -0.05213 -0.05217 1.85627 A4 1.88850 0.00020 0.00000 0.02263 0.02240 1.91090 A5 1.89958 0.00084 0.00000 0.03552 0.03579 1.93538 A6 2.00649 0.00019 0.00000 -0.00867 -0.01008 1.99641 A7 2.16208 0.00080 0.00000 0.04360 0.04296 2.20504 A8 1.97238 0.00190 0.00000 0.11463 0.11493 2.08731 A9 2.14873 -0.00270 0.00000 -0.15821 -0.15790 1.99083 A10 2.13150 0.00073 0.00000 0.02671 0.02720 2.15870 A11 2.12968 -0.00010 0.00000 -0.00248 -0.00300 2.12668 A12 2.02170 -0.00062 0.00000 -0.02341 -0.02392 1.99778 A13 1.90821 0.00157 0.00000 0.05508 0.05442 1.96263 A14 1.92603 -0.00124 0.00000 -0.05175 -0.05122 1.87481 A15 1.94982 -0.00104 0.00000 -0.03392 -0.03285 1.91697 A16 1.83388 0.00029 0.00000 0.01392 0.01463 1.84851 A17 1.92173 -0.00073 0.00000 -0.01944 -0.01916 1.90257 A18 1.92070 0.00124 0.00000 0.03919 0.03750 1.95820 A19 1.90088 0.00123 0.00000 0.04302 0.04307 1.94394 A20 1.90705 0.00042 0.00000 0.01082 0.01028 1.91734 A21 1.96557 -0.00121 0.00000 -0.02919 -0.02881 1.93675 A22 1.86370 -0.00068 0.00000 -0.02738 -0.02754 1.83616 A23 1.90881 0.00021 0.00000 0.00902 0.00871 1.91751 A24 1.91500 0.00006 0.00000 -0.00596 -0.00561 1.90940 A25 1.99000 0.00052 0.00000 0.00994 0.01023 2.00023 A26 1.91040 -0.00060 0.00000 -0.03001 -0.02996 1.88044 A27 1.90446 0.00012 0.00000 0.00636 0.00622 1.91068 A28 1.90005 -0.00009 0.00000 0.00879 0.00897 1.90902 A29 1.91450 -0.00027 0.00000 -0.01162 -0.01196 1.90254 A30 1.83830 0.00031 0.00000 0.01702 0.01712 1.85542 D1 -2.01415 -0.00037 0.00000 -0.00002 -0.00008 -2.01423 D2 1.12960 -0.00071 0.00000 -0.00793 -0.00809 1.12151 D3 2.22839 0.00103 0.00000 0.04882 0.04844 2.27683 D4 -0.91104 0.00068 0.00000 0.04091 0.04043 -0.87061 D5 0.10133 -0.00034 0.00000 -0.00832 -0.00873 0.09260 D6 -3.03810 -0.00068 0.00000 -0.01623 -0.01674 -3.05484 D7 2.44364 0.00180 0.00000 0.08865 0.08793 2.53158 D8 -1.70676 0.00160 0.00000 0.08453 0.08418 -1.62258 D9 0.29656 0.00170 0.00000 0.09197 0.09155 0.38810 D10 -1.76481 -0.00035 0.00000 -0.03040 -0.03062 -1.79544 D11 0.36797 -0.00055 0.00000 -0.03452 -0.03437 0.33359 D12 2.37128 -0.00045 0.00000 -0.02708 -0.02701 2.34427 D13 0.35623 0.00068 0.00000 0.01988 0.01959 0.37583 D14 2.48901 0.00047 0.00000 0.01576 0.01584 2.50486 D15 -1.79085 0.00058 0.00000 0.02320 0.02321 -1.76765 D16 -0.05605 0.00028 0.00000 0.00027 0.00046 -0.05559 D17 3.05781 0.00079 0.00000 0.03684 0.03768 3.09549 D18 3.08317 0.00067 0.00000 0.00933 0.00840 3.09158 D19 -0.08615 0.00117 0.00000 0.04590 0.04562 -0.04053 D20 -2.57052 0.00039 0.00000 0.01996 0.02024 -2.55028 D21 1.70389 -0.00016 0.00000 0.00061 0.00202 1.70592 D22 -0.43891 -0.00014 0.00000 0.01088 0.01061 -0.42830 D23 0.59719 -0.00009 0.00000 -0.01474 -0.01474 0.58246 D24 -1.41158 -0.00064 0.00000 -0.03410 -0.03296 -1.44453 D25 2.72880 -0.00062 0.00000 -0.02383 -0.02437 2.70443 D26 2.99576 -0.00058 0.00000 -0.01650 -0.01646 2.97929 D27 -1.25761 -0.00047 0.00000 -0.01918 -0.01898 -1.27658 D28 0.87519 -0.00091 0.00000 -0.03880 -0.03812 0.83708 D29 -1.16360 0.00020 0.00000 0.01708 0.01724 -1.14636 D30 0.86622 0.00031 0.00000 0.01441 0.01472 0.88095 D31 2.99902 -0.00013 0.00000 -0.00521 -0.00442 2.99461 D32 0.84992 0.00085 0.00000 0.04538 0.04548 0.89540 D33 2.87974 0.00095 0.00000 0.04270 0.04297 2.92270 D34 -1.27065 0.00051 0.00000 0.02309 0.02383 -1.24682 D35 -0.84299 0.00000 0.00000 0.00731 0.00743 -0.83556 D36 -2.98145 0.00049 0.00000 0.03271 0.03249 -2.94895 D37 1.29862 0.00032 0.00000 0.01386 0.01367 1.31229 D38 -2.95904 -0.00091 0.00000 -0.03428 -0.03395 -2.99300 D39 1.18569 -0.00042 0.00000 -0.00888 -0.00889 1.17680 D40 -0.81743 -0.00059 0.00000 -0.02773 -0.02771 -0.84514 D41 1.28532 -0.00024 0.00000 -0.00301 -0.00255 1.28277 D42 -0.85314 0.00025 0.00000 0.02240 0.02251 -0.83062 D43 -2.85626 0.00008 0.00000 0.00355 0.00369 -2.85256 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.379817 0.001800 NO RMS Displacement 0.078279 0.001200 NO Predicted change in Energy=-2.539714D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526211 0.142848 -0.222681 2 1 0 2.413987 0.231462 0.631013 3 1 0 2.083850 0.172114 -1.186902 4 6 0 0.588482 1.297239 -0.156073 5 6 0 -0.781770 1.243172 0.175345 6 6 0 -1.531769 -0.050109 0.453799 7 1 0 0.952654 2.296487 -0.370860 8 1 0 -1.402425 2.156827 0.244211 9 1 0 -2.578076 -0.010020 0.116259 10 1 0 -1.570883 -0.176084 1.520389 11 6 0 -0.770177 -1.314728 -0.298320 12 1 0 -1.167033 -2.226145 -0.000940 13 1 0 -0.946163 -1.263827 -1.391160 14 6 0 0.832667 -1.287014 -0.006341 15 1 0 1.333040 -2.002353 -0.662741 16 1 0 1.018268 -1.636666 1.038033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.234825 0.000000 3 H 1.114244 1.848602 0.000000 4 C 1.488755 2.255627 2.136501 0.000000 5 C 2.587646 3.382906 3.348829 1.410798 0.000000 6 C 3.137849 3.959757 3.976679 2.585102 1.520727 7 H 2.233626 2.720951 2.541356 1.085012 2.101437 8 H 3.584830 4.292044 4.259258 2.205182 1.106671 9 H 4.121095 5.024339 4.844064 3.436595 2.191050 10 H 3.568193 4.103202 4.561550 3.105489 2.108585 11 C 2.720965 3.659681 3.338525 2.947636 2.601412 12 H 3.593725 4.388952 4.210272 3.939560 3.495092 13 H 3.075177 4.197104 3.359260 3.231043 2.960745 14 C 1.603843 2.283103 2.255712 2.600078 3.006868 15 H 2.198376 2.798602 2.359400 3.420291 3.963363 16 H 2.239214 2.367192 3.059001 3.196624 3.503974 6 7 8 9 10 6 C 0.000000 7 H 3.515527 0.000000 8 H 2.220636 2.438075 0.000000 9 H 1.100136 4.245387 2.468553 0.000000 10 H 1.074716 4.007327 2.664485 1.735972 0.000000 11 C 1.656793 4.001784 3.570122 2.267738 2.290272 12 H 2.252766 5.008404 4.396130 2.629827 2.584626 13 H 2.284714 4.162014 3.818834 2.550977 3.170266 14 C 2.707806 3.603990 4.113204 3.644024 3.056488 15 H 3.642121 4.325496 5.060051 4.457922 4.066213 16 H 3.059604 4.178394 4.569518 4.053312 3.011590 11 12 13 14 15 11 C 0.000000 12 H 1.037599 0.000000 13 H 1.108089 1.705155 0.000000 14 C 1.629457 2.209252 2.254440 0.000000 15 H 2.242578 2.595849 2.504153 1.092221 0.000000 16 H 2.255664 2.490480 3.146264 1.116880 1.767892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539709 -0.294593 0.008427 2 1 0 -2.279120 -0.483160 0.979254 3 1 0 -2.234782 -0.323959 -0.861946 4 6 0 -0.529168 -1.379522 -0.126212 5 6 0 0.869079 -1.239884 -0.000677 6 6 0 1.566375 0.091720 0.230020 7 1 0 -0.855553 -2.392739 -0.336245 8 1 0 1.551512 -2.108073 -0.073154 9 1 0 2.549295 0.141969 -0.261553 10 1 0 1.759400 0.175469 1.283938 11 6 0 0.617726 1.327975 -0.332742 12 1 0 0.994698 2.252593 -0.050633 13 1 0 0.627890 1.335773 -1.440757 14 6 0 -0.916511 1.171603 0.193370 15 1 0 -1.556963 1.875504 -0.342627 16 1 0 -0.963133 1.462833 1.270603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4613442 4.1136490 2.3384486 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 143.2746415018 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.005659 0.001774 0.017247 Ang= -2.09 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(RPM6) = 0.300671842820E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0014 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 0.010035930 -0.022366883 0.032096412 2 1 -0.040914768 -0.001015522 -0.035014438 3 1 -0.004675192 -0.003159266 0.005251301 4 6 -0.078874357 -0.003789693 0.024565911 5 6 0.057592944 -0.013646462 -0.017902895 6 6 0.040861915 -0.018449595 -0.038428177 7 1 0.008048749 -0.002642798 -0.000479988 8 1 0.010050070 -0.009707091 -0.002246524 9 1 0.002813785 -0.000309315 -0.003771087 10 1 0.002488412 -0.008918776 0.012244931 11 6 0.033522324 0.063308585 0.017820028 12 1 -0.010556750 -0.022132226 0.014028673 13 1 0.002630392 0.007061244 0.006215420 14 6 -0.026042842 0.031136225 -0.003399510 15 1 -0.002251426 -0.001616138 -0.002493909 16 1 -0.004729186 0.006247711 -0.008486147 ------------------------------------------------------------------- Cartesian Forces: Max 0.078874357 RMS 0.023901133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085026191 RMS 0.015737339 Search for a local minimum. Step number 12 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 12 11 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91788. Iteration 1 RMS(Cart)= 0.06817704 RMS(Int)= 0.00621477 Iteration 2 RMS(Cart)= 0.00682895 RMS(Int)= 0.00005280 Iteration 3 RMS(Cart)= 0.00003511 RMS(Int)= 0.00003759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33348 -0.05370 -0.23710 0.00000 -0.23710 2.09638 R2 2.10562 -0.00697 -0.00810 0.00000 -0.00810 2.09752 R3 2.81334 -0.01596 0.04078 0.00000 0.04084 2.85418 R4 3.03082 -0.04461 -0.11640 0.00000 -0.11635 2.91447 R5 2.66602 -0.08503 -0.13497 0.00000 -0.13496 2.53106 R6 2.05038 0.00036 0.00680 0.00000 0.00680 2.05718 R7 2.87376 -0.02339 -0.04184 0.00000 -0.04188 2.83188 R8 2.09131 -0.01379 -0.03875 0.00000 -0.03875 2.05256 R9 2.07896 -0.00153 0.01312 0.00000 0.01312 2.09208 R10 2.03092 0.01311 0.06877 0.00000 0.06877 2.09968 R11 3.13089 -0.06282 -0.22483 0.00000 -0.22488 2.90600 R12 1.96078 0.02750 0.13340 0.00000 0.13340 2.09418 R13 2.09398 -0.00622 -0.00076 0.00000 -0.00076 2.09323 R14 3.07923 -0.05753 -0.17607 0.00000 -0.17609 2.90314 R15 2.06400 0.00153 0.02840 0.00000 0.02840 2.09240 R16 2.11060 -0.01068 -0.01749 0.00000 -0.01749 2.09310 A1 1.80963 0.00198 0.08386 0.00000 0.08392 1.89355 A2 1.94579 -0.00444 -0.08113 0.00000 -0.08120 1.86460 A3 1.85627 0.00021 0.04789 0.00000 0.04789 1.90416 A4 1.91090 0.00134 -0.02056 0.00000 -0.02054 1.89035 A5 1.93538 -0.00302 -0.03286 0.00000 -0.03287 1.90250 A6 1.99641 0.00362 0.00925 0.00000 0.00936 2.00577 A7 2.20504 -0.00525 -0.03943 0.00000 -0.03938 2.16565 A8 2.08731 -0.00601 -0.10549 0.00000 -0.10551 1.98179 A9 1.99083 0.01126 0.14493 0.00000 0.14491 2.13574 A10 2.15870 0.00072 -0.02496 0.00000 -0.02500 2.13370 A11 2.12668 -0.00360 0.00275 0.00000 0.00279 2.12947 A12 1.99778 0.00288 0.02196 0.00000 0.02200 2.01978 A13 1.96263 -0.00293 -0.04995 0.00000 -0.04990 1.91273 A14 1.87481 0.00419 0.04701 0.00000 0.04698 1.92179 A15 1.91697 0.00450 0.03015 0.00000 0.03007 1.94704 A16 1.84851 0.00330 -0.01342 0.00000 -0.01348 1.83503 A17 1.90257 -0.00249 0.01759 0.00000 0.01757 1.92013 A18 1.95820 -0.00679 -0.03442 0.00000 -0.03430 1.92391 A19 1.94394 -0.00208 -0.03953 0.00000 -0.03953 1.90441 A20 1.91734 -0.00168 -0.00944 0.00000 -0.00940 1.90794 A21 1.93675 -0.00028 0.02645 0.00000 0.02642 1.96317 A22 1.83616 0.00354 0.02528 0.00000 0.02529 1.86145 A23 1.91751 0.00023 -0.00799 0.00000 -0.00797 1.90954 A24 1.90940 0.00047 0.00515 0.00000 0.00512 1.91452 A25 2.00023 -0.00438 -0.00939 0.00000 -0.00941 1.99082 A26 1.88044 0.00294 0.02750 0.00000 0.02749 1.90794 A27 1.91068 0.00126 -0.00571 0.00000 -0.00570 1.90498 A28 1.90902 -0.00040 -0.00824 0.00000 -0.00825 1.90077 A29 1.90254 -0.00005 0.01098 0.00000 0.01100 1.91355 A30 1.85542 0.00103 -0.01571 0.00000 -0.01572 1.83970 D1 -2.01423 -0.00081 0.00008 0.00000 0.00008 -2.01415 D2 1.12151 -0.00050 0.00743 0.00000 0.00744 1.12895 D3 2.27683 -0.00150 -0.04446 0.00000 -0.04443 2.23240 D4 -0.87061 -0.00119 -0.03711 0.00000 -0.03707 -0.90769 D5 0.09260 -0.00128 0.00802 0.00000 0.00805 0.10065 D6 -3.05484 -0.00097 0.01536 0.00000 0.01540 -3.03944 D7 2.53158 -0.00187 -0.08071 0.00000 -0.08066 2.45092 D8 -1.62258 -0.00310 -0.07727 0.00000 -0.07724 -1.69982 D9 0.38810 0.00036 -0.08403 0.00000 -0.08400 0.30411 D10 -1.79544 -0.00086 0.02811 0.00000 0.02813 -1.76731 D11 0.33359 -0.00210 0.03155 0.00000 0.03154 0.36513 D12 2.34427 0.00137 0.02479 0.00000 0.02479 2.36906 D13 0.37583 0.00129 -0.01799 0.00000 -0.01796 0.35787 D14 2.50486 0.00005 -0.01454 0.00000 -0.01455 2.49031 D15 -1.76765 0.00352 -0.02130 0.00000 -0.02130 -1.78895 D16 -0.05559 -0.00030 -0.00042 0.00000 -0.00044 -0.05603 D17 3.09549 -0.00008 -0.03459 0.00000 -0.03465 3.06084 D18 3.09158 -0.00054 -0.00771 0.00000 -0.00765 3.08393 D19 -0.04053 -0.00033 -0.04188 0.00000 -0.04186 -0.08239 D20 -2.55028 0.00197 -0.01858 0.00000 -0.01860 -2.56888 D21 1.70592 -0.00299 -0.00186 0.00000 -0.00196 1.70395 D22 -0.42830 -0.00002 -0.00974 0.00000 -0.00972 -0.43802 D23 0.58246 0.00174 0.01353 0.00000 0.01352 0.59598 D24 -1.44453 -0.00322 0.03025 0.00000 0.03016 -1.41437 D25 2.70443 -0.00025 0.02237 0.00000 0.02241 2.72684 D26 2.97929 0.00135 0.01511 0.00000 0.01511 2.99441 D27 -1.27658 0.00343 0.01742 0.00000 0.01740 -1.25918 D28 0.83708 0.00272 0.03499 0.00000 0.03494 0.87201 D29 -1.14636 -0.00102 -0.01582 0.00000 -0.01583 -1.16219 D30 0.88095 0.00106 -0.01351 0.00000 -0.01354 0.86741 D31 2.99461 0.00035 0.00405 0.00000 0.00400 2.99860 D32 0.89540 -0.00257 -0.04175 0.00000 -0.04176 0.85364 D33 2.92270 -0.00049 -0.03944 0.00000 -0.03946 2.88324 D34 -1.24682 -0.00120 -0.02187 0.00000 -0.02193 -1.26875 D35 -0.83556 -0.00003 -0.00682 0.00000 -0.00683 -0.84239 D36 -2.94895 -0.00054 -0.02983 0.00000 -0.02981 -2.97876 D37 1.31229 -0.00153 -0.01255 0.00000 -0.01254 1.29975 D38 -2.99300 0.00264 0.03116 0.00000 0.03114 -2.96186 D39 1.17680 0.00213 0.00816 0.00000 0.00816 1.18496 D40 -0.84514 0.00114 0.02543 0.00000 0.02543 -0.81971 D41 1.28277 -0.00200 0.00234 0.00000 0.00231 1.28507 D42 -0.83062 -0.00251 -0.02066 0.00000 -0.02067 -0.85130 D43 -2.85256 -0.00350 -0.00339 0.00000 -0.00340 -2.85597 Item Value Threshold Converged? Maximum Force 0.085026 0.000450 NO RMS Force 0.015737 0.000300 NO Maximum Displacement 0.348984 0.001800 NO RMS Displacement 0.071851 0.001200 NO Predicted change in Energy=-2.202057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476220 0.121334 -0.197872 2 1 0 2.229312 0.270034 0.603010 3 1 0 1.997927 0.129087 -1.177551 4 6 0 0.543851 1.308492 -0.147417 5 6 0 -0.757500 1.228331 0.159175 6 6 0 -1.438804 -0.080958 0.418568 7 1 0 1.028920 2.252999 -0.387598 8 1 0 -1.381300 2.112037 0.257624 9 1 0 -2.489898 -0.026913 0.075192 10 1 0 -1.500013 -0.269779 1.511799 11 6 0 -0.715266 -1.242998 -0.282117 12 1 0 -1.156047 -2.201768 0.056354 13 1 0 -0.892446 -1.179994 -1.373727 14 6 0 0.795296 -1.248592 -0.002283 15 1 0 1.279401 -1.995584 -0.660801 16 1 0 0.981213 -1.602524 1.030671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109356 0.000000 3 H 1.109959 1.801056 0.000000 4 C 1.510365 2.117148 2.136940 0.000000 5 C 2.518419 3.168023 3.253852 1.339380 0.000000 6 C 2.986350 3.689484 3.795107 2.486329 1.498565 7 H 2.186337 2.520793 2.464549 1.088611 2.130775 8 H 3.512236 4.068020 4.172648 2.125076 1.086166 9 H 3.978271 4.757911 4.662004 3.322122 2.141003 10 H 3.454549 3.876230 4.430269 3.069417 2.150640 11 C 2.582849 3.426844 3.169517 2.848442 2.510774 12 H 3.519981 4.227209 4.111321 3.905522 3.454706 13 H 2.947316 3.969313 3.179062 3.123996 2.857976 14 C 1.542273 2.174628 2.173839 2.573512 2.927864 15 H 2.175863 2.762711 2.301638 3.423670 3.900635 16 H 2.173945 2.290659 2.984700 3.170677 3.434584 6 7 8 9 10 6 C 0.000000 7 H 3.490977 0.000000 8 H 2.199645 2.499069 0.000000 9 H 1.107080 4.218324 2.416067 0.000000 10 H 1.111105 4.045692 2.694457 1.761448 0.000000 11 C 1.537792 3.908364 3.462828 2.180791 2.186576 12 H 2.170020 4.981579 4.324369 2.551374 2.443198 13 H 2.172259 4.055804 3.706448 2.445571 3.086080 14 C 2.555717 3.530465 4.012350 3.505853 2.918726 15 H 3.495636 4.264720 4.979497 4.315666 3.927306 16 H 2.923409 4.108385 4.469568 3.929899 2.857302 11 12 13 14 15 11 C 0.000000 12 H 1.108193 0.000000 13 H 1.107689 1.777256 0.000000 14 C 1.536274 2.172493 2.175784 0.000000 15 H 2.165291 2.547200 2.427008 1.107249 0.000000 16 H 2.175020 2.424101 3.077378 1.107623 1.761956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476877 -0.302117 0.029113 2 1 0 -2.081349 -0.544758 0.927116 3 1 0 -2.139913 -0.333170 -0.860509 4 6 0 -0.443556 -1.394752 -0.110892 5 6 0 0.876653 -1.197923 -0.000230 6 6 0 1.467520 0.163330 0.208484 7 1 0 -0.871634 -2.374666 -0.314829 8 1 0 1.586078 -2.019719 -0.033748 9 1 0 2.453928 0.220391 -0.290886 10 1 0 1.678393 0.326996 1.287049 11 6 0 0.542128 1.269021 -0.326211 12 1 0 0.940422 2.256148 -0.017935 13 1 0 0.554597 1.253487 -1.433721 14 6 0 -0.901706 1.121188 0.177402 15 1 0 -1.547214 1.835856 -0.369012 16 1 0 -0.958289 1.426957 1.240479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6628812 4.5036543 2.5083824 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 146.0471878572 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 Lowest energy guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000484 0.000138 0.002965 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.005173 -0.001645 -0.014283 Ang= 1.75 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(RPM6) = -0.397792492095E-02 A.U. after 8 cycles NFock= 7 Conv=0.77D-08 -V/T= 0.9998 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 -0.009080012 0.003171477 -0.001807120 2 1 0.002313748 -0.001226609 -0.002139300 3 1 0.001311296 0.000339506 0.001928727 4 6 -0.000629564 -0.004998945 0.000168802 5 6 0.006980994 -0.000652361 0.001173722 6 6 -0.000044624 -0.000313188 0.000059476 7 1 -0.000999408 0.000610850 0.001597651 8 1 -0.000609818 0.000264179 -0.001673280 9 1 -0.000624727 -0.001020118 -0.000697746 10 1 0.001714502 0.000790495 -0.000748227 11 6 -0.000116557 0.000140146 0.001549736 12 1 0.000550276 0.000372662 -0.001401509 13 1 0.000461900 0.000345532 0.000563594 14 6 -0.000165564 0.000949827 0.001173491 15 1 0.000203688 0.000302810 0.000203725 16 1 -0.001266130 0.000923736 0.000048256 ------------------------------------------------------------------- Cartesian Forces: Max 0.009080012 RMS 0.002103838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645657 RMS 0.001128227 Search for a local minimum. Step number 13 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 12 11 13 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00576 0.01248 0.01475 0.02436 Eigenvalues --- 0.02993 0.03113 0.03761 0.04808 0.04836 Eigenvalues --- 0.05176 0.05637 0.06914 0.07935 0.08399 Eigenvalues --- 0.08591 0.09208 0.10061 0.11154 0.11667 Eigenvalues --- 0.12650 0.14979 0.15882 0.19230 0.19984 Eigenvalues --- 0.22009 0.26460 0.27639 0.27873 0.30558 Eigenvalues --- 0.31188 0.32711 0.32913 0.32968 0.33118 Eigenvalues --- 0.33420 0.34434 0.35204 0.35660 0.44513 Eigenvalues --- 0.50280 0.68425 RFO step: Lambda=-1.19695349D-03 EMin= 7.36946357D-05 Quartic linear search produced a step of -0.00378. Iteration 1 RMS(Cart)= 0.08030400 RMS(Int)= 0.00355775 Iteration 2 RMS(Cart)= 0.00437608 RMS(Int)= 0.00096484 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00096483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09638 -0.00014 -0.00008 0.00446 0.00438 2.10076 R2 2.09752 -0.00108 0.00000 -0.00180 -0.00180 2.09572 R3 2.85418 -0.00537 0.00001 -0.00854 -0.00895 2.84523 R4 2.91447 -0.00187 -0.00004 -0.00488 -0.00583 2.90865 R5 2.53106 -0.00565 -0.00005 -0.00217 -0.00180 2.52927 R6 2.05718 -0.00027 0.00000 0.00003 0.00003 2.05721 R7 2.83188 -0.00056 -0.00001 0.00392 0.00480 2.83668 R8 2.05256 0.00041 -0.00001 0.00380 0.00379 2.05634 R9 2.09208 0.00076 0.00000 0.00428 0.00428 2.09636 R10 2.09968 -0.00096 0.00002 -0.00434 -0.00432 2.09537 R11 2.90600 -0.00244 -0.00008 0.00010 0.00036 2.90637 R12 2.09418 -0.00097 0.00005 -0.00469 -0.00464 2.08954 R13 2.09323 -0.00061 0.00000 -0.00192 -0.00192 2.09131 R14 2.90314 -0.00269 -0.00006 -0.00390 -0.00422 2.89892 R15 2.09240 -0.00024 0.00001 -0.00109 -0.00108 2.09132 R16 2.09310 -0.00046 -0.00001 -0.00026 -0.00027 2.09284 A1 1.89355 -0.00150 0.00003 -0.00056 -0.00111 1.89245 A2 1.86460 0.00077 -0.00003 0.00650 0.00787 1.87246 A3 1.90416 -0.00067 0.00002 -0.00187 -0.00047 1.90370 A4 1.89035 0.00032 -0.00001 0.00009 0.00152 1.89187 A5 1.90250 0.00057 -0.00001 0.00530 0.00637 1.90887 A6 2.00577 0.00037 0.00000 -0.00916 -0.01375 1.99202 A7 2.16565 0.00019 -0.00001 0.00332 0.00044 2.16610 A8 1.98179 0.00132 -0.00004 0.00065 0.00202 1.98381 A9 2.13574 -0.00150 0.00005 -0.00398 -0.00251 2.13322 A10 2.13370 0.00070 -0.00001 0.00976 0.00825 2.14195 A11 2.12947 -0.00039 0.00000 -0.00505 -0.00430 2.12516 A12 2.01978 -0.00030 0.00001 -0.00477 -0.00402 2.01575 A13 1.91273 0.00112 -0.00002 0.00081 0.00130 1.91403 A14 1.92179 -0.00077 0.00002 -0.00337 -0.00312 1.91867 A15 1.94704 -0.00039 0.00001 0.00625 0.00510 1.95215 A16 1.83503 0.00058 0.00000 0.00148 0.00132 1.83634 A17 1.92013 -0.00093 0.00001 -0.00478 -0.00436 1.91577 A18 1.92391 0.00045 -0.00001 -0.00075 -0.00052 1.92339 A19 1.90441 0.00091 -0.00001 0.00468 0.00558 1.90999 A20 1.90794 0.00021 0.00000 0.00322 0.00350 1.91144 A21 1.96317 -0.00106 0.00001 -0.01229 -0.01434 1.94884 A22 1.86145 -0.00032 0.00001 0.00252 0.00219 1.86364 A23 1.90954 0.00018 0.00000 0.00145 0.00219 1.91174 A24 1.91452 0.00011 0.00000 0.00124 0.00172 1.91624 A25 1.99082 0.00011 0.00000 -0.01561 -0.01965 1.97117 A26 1.90794 -0.00030 0.00001 0.00229 0.00378 1.91172 A27 1.90498 0.00022 0.00000 0.00706 0.00798 1.91295 A28 1.90077 -0.00010 0.00000 0.00252 0.00371 1.90448 A29 1.91355 -0.00028 0.00000 0.00247 0.00373 1.91728 A30 1.83970 0.00037 -0.00001 0.00268 0.00203 1.84173 D1 -2.01415 -0.00040 0.00000 -0.14857 -0.14809 -2.16224 D2 1.12895 -0.00069 0.00000 -0.13965 -0.13911 0.98984 D3 2.23240 0.00078 -0.00002 -0.15136 -0.15171 2.08069 D4 -0.90769 0.00049 -0.00001 -0.14244 -0.14273 -1.05041 D5 0.10065 -0.00045 0.00000 -0.15205 -0.15174 -0.05109 D6 -3.03944 -0.00074 0.00001 -0.14312 -0.14276 3.10099 D7 2.45092 0.00146 -0.00003 0.18285 0.18233 2.63325 D8 -1.69982 0.00118 -0.00003 0.17698 0.17638 -1.52345 D9 0.30411 0.00158 -0.00003 0.18527 0.18531 0.48942 D10 -1.76731 -0.00040 0.00001 0.18416 0.18442 -1.58289 D11 0.36513 -0.00068 0.00001 0.17829 0.17847 0.54360 D12 2.36906 -0.00028 0.00001 0.18658 0.18741 2.55647 D13 0.35787 0.00071 -0.00001 0.18196 0.18168 0.53955 D14 2.49031 0.00042 0.00000 0.17608 0.17573 2.66603 D15 -1.78895 0.00083 -0.00001 0.18438 0.18466 -1.60429 D16 -0.05603 0.00022 0.00000 0.02080 0.02119 -0.03483 D17 3.06084 0.00072 -0.00001 0.01740 0.01761 3.07846 D18 3.08393 0.00053 0.00000 0.01112 0.01147 3.09540 D19 -0.08239 0.00104 -0.00001 0.00771 0.00789 -0.07449 D20 -2.56888 0.00053 -0.00001 0.07055 0.07058 -2.49830 D21 1.70395 -0.00037 0.00000 0.07020 0.07002 1.77397 D22 -0.43802 -0.00013 0.00000 0.06923 0.06937 -0.36865 D23 0.59598 0.00006 0.00000 0.07377 0.07397 0.66995 D24 -1.41437 -0.00084 0.00001 0.07343 0.07341 -1.34096 D25 2.72684 -0.00060 0.00001 0.07245 0.07276 2.79960 D26 2.99441 -0.00039 0.00001 -0.03284 -0.03315 2.96126 D27 -1.25918 -0.00014 0.00001 -0.02540 -0.02536 -1.28454 D28 0.87201 -0.00055 0.00001 -0.02982 -0.03032 0.84169 D29 -1.16219 0.00013 -0.00001 -0.03091 -0.03109 -1.19328 D30 0.86741 0.00038 0.00000 -0.02346 -0.02330 0.84411 D31 2.99860 -0.00004 0.00000 -0.02788 -0.02826 2.97034 D32 0.85364 0.00055 -0.00001 -0.03233 -0.03232 0.82132 D33 2.88324 0.00080 -0.00001 -0.02488 -0.02454 2.85870 D34 -1.26875 0.00039 -0.00001 -0.02930 -0.02949 -1.29824 D35 -0.84239 -0.00002 0.00000 -0.10039 -0.09955 -0.94194 D36 -2.97876 0.00037 -0.00001 -0.09447 -0.09374 -3.07250 D37 1.29975 0.00014 0.00000 -0.10040 -0.10027 1.19948 D38 -2.96186 -0.00060 0.00001 -0.09916 -0.09863 -3.06049 D39 1.18496 -0.00021 0.00000 -0.09324 -0.09282 1.09214 D40 -0.81971 -0.00044 0.00001 -0.09917 -0.09936 -0.91907 D41 1.28507 -0.00038 0.00000 -0.10375 -0.10355 1.18153 D42 -0.85130 0.00001 -0.00001 -0.09783 -0.09773 -0.94903 D43 -2.85597 -0.00022 0.00000 -0.10376 -0.10427 -2.96024 Item Value Threshold Converged? Maximum Force 0.005646 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.303270 0.001800 NO RMS Displacement 0.080547 0.001200 NO Predicted change in Energy=-9.101851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466888 0.116466 -0.256831 2 1 0 2.318387 0.263680 0.442527 3 1 0 1.862061 0.105634 -1.292986 4 6 0 0.555331 1.305556 -0.108350 5 6 0 -0.744426 1.221030 0.199677 6 6 0 -1.449675 -0.090342 0.390060 7 1 0 1.048978 2.259428 -0.285967 8 1 0 -1.355330 2.108157 0.354331 9 1 0 -2.481344 -0.021207 -0.011844 10 1 0 -1.572289 -0.300020 1.471951 11 6 0 -0.701564 -1.247153 -0.293687 12 1 0 -1.144464 -2.209668 0.022629 13 1 0 -0.836743 -1.178195 -1.389908 14 6 0 0.794092 -1.234119 0.047094 15 1 0 1.302227 -2.036719 -0.520684 16 1 0 0.938734 -1.489327 1.115019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111676 0.000000 3 H 1.109007 1.801449 0.000000 4 C 1.505629 2.120693 2.133241 0.000000 5 C 2.513637 3.218123 3.204048 1.338429 0.000000 6 C 2.994591 3.785019 3.720033 2.493390 1.501105 7 H 2.183526 2.474896 2.512771 1.088626 2.128478 8 H 3.507886 4.111699 4.132234 2.123409 1.088171 9 H 3.958220 4.829599 4.530185 3.315269 2.145875 10 H 3.521185 4.063844 4.427662 3.098708 2.148868 11 C 2.561835 3.456114 3.066072 2.851396 2.517374 12 H 3.508298 4.276108 4.016299 3.906822 3.458477 13 H 2.875192 3.923221 2.990176 3.122384 2.879511 14 C 1.539190 2.173302 2.175157 2.555605 2.901392 15 H 2.175531 2.692989 2.345110 3.449446 3.914158 16 H 2.177036 2.329961 3.032312 3.074898 3.319174 6 7 8 9 10 6 C 0.000000 7 H 3.495954 0.000000 8 H 2.200812 2.492702 0.000000 9 H 1.109346 4.211842 2.436428 0.000000 10 H 1.108822 4.063508 2.663731 1.762318 0.000000 11 C 1.537983 3.919256 3.479287 2.179448 2.184651 12 H 2.172488 4.987909 4.335677 2.564721 2.435225 13 H 2.174258 4.073314 3.756516 2.437702 3.082605 14 C 2.541720 3.518631 3.985626 3.493295 2.915907 15 H 3.491533 4.310000 5.000825 4.317014 3.905068 16 H 2.861332 4.003508 4.333966 3.888718 2.801265 11 12 13 14 15 11 C 0.000000 12 H 1.105736 0.000000 13 H 1.106675 1.775919 0.000000 14 C 1.534043 2.170321 2.174333 0.000000 15 H 2.165668 2.512249 2.463291 1.106680 0.000000 16 H 2.175701 2.460066 3.086062 1.107481 1.762750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494314 -0.180828 -0.030478 2 1 0 -2.225452 -0.381129 0.782628 3 1 0 -2.044897 -0.127115 -0.991659 4 6 0 -0.554376 -1.355697 -0.086314 5 6 0 0.776063 -1.258304 0.022501 6 6 0 1.484016 0.057030 0.170881 7 1 0 -1.056270 -2.310084 -0.235831 8 1 0 1.415755 -2.138508 0.034761 9 1 0 2.442086 0.030439 -0.387728 10 1 0 1.769347 0.215293 1.230610 11 6 0 0.623319 1.229832 -0.328245 12 1 0 1.096383 2.184850 -0.033623 13 1 0 0.588500 1.218408 -1.434313 14 6 0 -0.801426 1.167310 0.236980 15 1 0 -1.402231 1.985884 -0.203145 16 1 0 -0.782907 1.365910 1.326351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6820527 4.5182514 2.5208320 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 146.1940706038 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999259 -0.003331 -0.001826 0.038308 Ang= -4.41 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(RPM6) = -0.508949621141E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9998 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 -0.005452469 0.002037510 0.001200429 2 1 0.001357047 -0.001455700 -0.003127889 3 1 0.001641604 0.000188397 0.001066032 4 6 -0.001327511 -0.002605019 -0.000390494 5 6 0.003877893 -0.001030475 0.001633289 6 6 -0.000647506 0.000845098 -0.001737257 7 1 -0.000903641 0.000749614 0.001404143 8 1 -0.000347156 -0.000422371 -0.001509652 9 1 0.000411951 -0.000446216 -0.000270776 10 1 0.001464505 0.000640486 0.000334734 11 6 -0.000506408 0.000930485 0.001985418 12 1 -0.000198315 -0.000353733 -0.001014219 13 1 0.000224269 0.000234178 0.000154223 14 6 0.000916050 -0.000540493 0.000193467 15 1 0.000598010 0.000120175 0.000131691 16 1 -0.001108322 0.001108065 -0.000053139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005452469 RMS 0.001471914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003722530 RMS 0.000761394 Search for a local minimum. Step number 14 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 13 14 DE= -1.11D-03 DEPred=-9.10D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 5.0454D+00 2.2342D+00 Trust test= 1.22D+00 RLast= 7.45D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00438 0.01162 0.01370 0.02262 Eigenvalues --- 0.02940 0.03173 0.03895 0.04363 0.04845 Eigenvalues --- 0.04878 0.05297 0.05670 0.07671 0.08209 Eigenvalues --- 0.08446 0.09271 0.09833 0.10694 0.11365 Eigenvalues --- 0.12552 0.14593 0.15857 0.19044 0.19582 Eigenvalues --- 0.22042 0.27336 0.27799 0.27938 0.30496 Eigenvalues --- 0.31191 0.32761 0.32913 0.33021 0.33173 Eigenvalues --- 0.33538 0.34508 0.35364 0.35654 0.44378 Eigenvalues --- 0.54624 0.62289 RFO step: Lambda=-6.57851067D-04 EMin= 2.52818907D-04 Quartic linear search produced a step of 1.07120. Iteration 1 RMS(Cart)= 0.07696269 RMS(Int)= 0.00491026 Iteration 2 RMS(Cart)= 0.00494911 RMS(Int)= 0.00202874 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00202860 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00202860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10076 -0.00112 0.00469 -0.00256 0.00213 2.10289 R2 2.09572 -0.00041 -0.00193 -0.00099 -0.00292 2.09280 R3 2.84523 -0.00184 -0.00959 -0.01086 -0.02140 2.82383 R4 2.90865 -0.00082 -0.00624 0.00128 -0.00715 2.90150 R5 2.52927 -0.00372 -0.00192 -0.00598 -0.00688 2.52238 R6 2.05721 0.00002 0.00003 -0.00043 -0.00040 2.05681 R7 2.83668 -0.00191 0.00514 -0.00666 0.00057 2.83725 R8 2.05634 -0.00036 0.00406 -0.00070 0.00336 2.05970 R9 2.09636 -0.00031 0.00459 -0.00304 0.00154 2.09790 R10 2.09537 0.00004 -0.00462 0.00049 -0.00413 2.09124 R11 2.90637 -0.00170 0.00039 -0.00329 -0.00219 2.90417 R12 2.08954 0.00010 -0.00497 -0.00374 -0.00871 2.08082 R13 2.09131 -0.00017 -0.00205 -0.00080 -0.00285 2.08846 R14 2.89892 -0.00064 -0.00452 0.00324 -0.00180 2.89712 R15 2.09132 0.00012 -0.00115 -0.00073 -0.00189 2.08943 R16 2.09284 -0.00045 -0.00029 -0.00263 -0.00292 2.08992 A1 1.89245 -0.00156 -0.00118 -0.04112 -0.04369 1.84876 A2 1.87246 0.00115 0.00843 0.02398 0.03536 1.90783 A3 1.90370 -0.00045 -0.00050 -0.00613 -0.00337 1.90033 A4 1.89187 0.00045 0.00163 0.01284 0.01755 1.90942 A5 1.90887 0.00058 0.00682 0.00190 0.01090 1.91977 A6 1.99202 -0.00026 -0.01473 0.00592 -0.01851 1.97351 A7 2.16610 0.00022 0.00048 -0.00259 -0.00802 2.15808 A8 1.98381 0.00131 0.00216 0.02010 0.02517 2.00898 A9 2.13322 -0.00153 -0.00269 -0.01748 -0.01724 2.11598 A10 2.14195 0.00075 0.00884 0.00249 0.00836 2.15031 A11 2.12516 -0.00014 -0.00461 -0.00137 -0.00475 2.12042 A12 2.01575 -0.00060 -0.00431 -0.00024 -0.00331 2.01244 A13 1.91403 0.00047 0.00139 0.01474 0.01709 1.93111 A14 1.91867 -0.00078 -0.00334 -0.01561 -0.01841 1.90026 A15 1.95215 0.00001 0.00547 -0.00251 0.00049 1.95264 A16 1.83634 0.00055 0.00141 0.01217 0.01333 1.84968 A17 1.91577 -0.00051 -0.00467 -0.00130 -0.00520 1.91057 A18 1.92339 0.00028 -0.00055 -0.00652 -0.00665 1.91674 A19 1.90999 0.00052 0.00597 0.00625 0.01435 1.92434 A20 1.91144 -0.00006 0.00375 -0.00343 0.00041 1.91184 A21 1.94884 -0.00041 -0.01536 -0.00305 -0.02234 1.92650 A22 1.86364 -0.00027 0.00235 -0.00482 -0.00312 1.86053 A23 1.91174 0.00024 0.00235 0.01036 0.01412 1.92586 A24 1.91624 -0.00002 0.00184 -0.00533 -0.00259 1.91364 A25 1.97117 -0.00018 -0.02105 -0.00151 -0.03098 1.94020 A26 1.91172 -0.00017 0.00405 -0.00322 0.00422 1.91595 A27 1.91295 -0.00001 0.00854 -0.00320 0.00682 1.91977 A28 1.90448 0.00027 0.00397 0.00629 0.01272 1.91720 A29 1.91728 -0.00019 0.00400 -0.00728 -0.00078 1.91650 A30 1.84173 0.00031 0.00217 0.00972 0.01051 1.85224 D1 -2.16224 -0.00049 -0.15863 -0.00629 -0.16360 -2.32583 D2 0.98984 -0.00067 -0.14901 -0.00883 -0.15658 0.83326 D3 2.08069 0.00051 -0.16251 0.02262 -0.14048 1.94021 D4 -1.05041 0.00032 -0.15289 0.02007 -0.13346 -1.18388 D5 -0.05109 -0.00040 -0.16254 0.00671 -0.15478 -0.20587 D6 3.10099 -0.00058 -0.15292 0.00416 -0.14777 2.95322 D7 2.63325 0.00123 0.19531 0.01399 0.20819 2.84144 D8 -1.52345 0.00133 0.18893 0.01871 0.20651 -1.31694 D9 0.48942 0.00160 0.19851 0.02678 0.22551 0.71492 D10 -1.58289 -0.00059 0.19756 -0.03826 0.15981 -1.42308 D11 0.54360 -0.00048 0.19118 -0.03353 0.15812 0.70173 D12 2.55647 -0.00022 0.20075 -0.02547 0.17712 2.73359 D13 0.53955 0.00024 0.19462 -0.01616 0.17771 0.71726 D14 2.66603 0.00035 0.18824 -0.01143 0.17602 2.84206 D15 -1.60429 0.00062 0.19781 -0.00337 0.19502 -1.40926 D16 -0.03483 0.00013 0.02270 0.01431 0.03769 0.00286 D17 3.07846 0.00067 0.01887 0.05344 0.07260 -3.13213 D18 3.09540 0.00035 0.01229 0.01729 0.03051 3.12592 D19 -0.07449 0.00089 0.00846 0.05642 0.06542 -0.00907 D20 -2.49830 0.00037 0.07561 -0.03215 0.04350 -2.45480 D21 1.77397 -0.00012 0.07501 -0.04637 0.02833 1.80231 D22 -0.36865 0.00006 0.07431 -0.02521 0.04925 -0.31940 D23 0.66995 -0.00015 0.07924 -0.06899 0.01062 0.68057 D24 -1.34096 -0.00064 0.07863 -0.08321 -0.00455 -1.34551 D25 2.79960 -0.00045 0.07794 -0.06205 0.01636 2.81596 D26 2.96126 -0.00006 -0.03551 0.02888 -0.00704 2.95422 D27 -1.28454 -0.00013 -0.02717 0.02469 -0.00224 -1.28679 D28 0.84169 -0.00046 -0.03248 0.01357 -0.01972 0.82197 D29 -1.19328 0.00019 -0.03330 0.04502 0.01139 -1.18188 D30 0.84411 0.00013 -0.02496 0.04083 0.01619 0.86030 D31 2.97034 -0.00020 -0.03027 0.02970 -0.00129 2.96905 D32 0.82132 0.00073 -0.03462 0.05526 0.02071 0.84203 D33 2.85870 0.00066 -0.02628 0.05107 0.02550 2.88421 D34 -1.29824 0.00033 -0.03159 0.03994 0.00803 -1.29022 D35 -0.94194 0.00030 -0.10664 0.00788 -0.09661 -1.03854 D36 -3.07250 0.00045 -0.10041 0.00851 -0.09012 3.12057 D37 1.19948 0.00003 -0.10741 -0.00266 -0.10960 1.08988 D38 -3.06049 -0.00025 -0.10566 -0.00506 -0.10941 3.11329 D39 1.09214 -0.00011 -0.09943 -0.00443 -0.10292 0.98922 D40 -0.91907 -0.00053 -0.10643 -0.01560 -0.12240 -1.04147 D41 1.18153 -0.00005 -0.11092 -0.00217 -0.11239 1.06914 D42 -0.94903 0.00009 -0.10469 -0.00155 -0.10590 -1.05493 D43 -2.96024 -0.00033 -0.11169 -0.01271 -0.12539 -3.08562 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.347871 0.001800 NO RMS Displacement 0.078500 0.001200 NO Predicted change in Energy=-1.241158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445050 0.111220 -0.308988 2 1 0 2.394621 0.232344 0.258441 3 1 0 1.731861 0.079787 -1.378206 4 6 0 0.568789 1.296742 -0.064748 5 6 0 -0.728584 1.208044 0.236281 6 6 0 -1.454731 -0.099555 0.367125 7 1 0 1.060004 2.262735 -0.165811 8 1 0 -1.337374 2.097341 0.399091 9 1 0 -2.473002 -0.027159 -0.069157 10 1 0 -1.598745 -0.323191 1.441319 11 6 0 -0.689449 -1.249494 -0.306528 12 1 0 -1.138838 -2.217294 -0.034702 13 1 0 -0.776476 -1.158227 -1.404478 14 6 0 0.788974 -1.216008 0.097836 15 1 0 1.326447 -2.059140 -0.374162 16 1 0 0.882317 -1.364942 1.189716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112804 0.000000 3 H 1.107464 1.772326 0.000000 4 C 1.494305 2.138003 2.135155 0.000000 5 C 2.494999 3.272138 3.151717 1.334789 0.000000 6 C 2.985009 3.865162 3.637679 2.496155 1.501408 7 H 2.190382 2.466511 2.585837 1.088415 2.114970 8 H 3.491122 4.174419 4.080382 2.118858 1.089946 9 H 3.927824 4.885531 4.405215 3.317413 2.159170 10 H 3.537934 4.201760 4.382357 3.096874 2.134006 11 C 2.531331 3.467928 2.962806 2.850428 2.517075 12 H 3.489081 4.309523 3.914395 3.907089 3.460445 13 H 2.783303 3.841204 2.797343 3.103464 2.879865 14 C 1.535408 2.168322 2.178720 2.527614 2.863246 15 H 2.174576 2.606162 2.397389 3.454234 3.907721 16 H 2.177576 2.388652 3.066462 2.959146 3.181870 6 7 8 9 10 6 C 0.000000 7 H 3.491178 0.000000 8 H 2.200261 2.468581 0.000000 9 H 1.110163 4.211305 2.454060 0.000000 10 H 1.106638 4.042132 2.648307 1.770169 0.000000 11 C 1.536823 3.926339 3.481237 2.175203 2.177114 12 H 2.178548 4.992269 4.340930 2.564737 2.444950 13 H 2.172416 4.075529 3.763800 2.437334 3.077657 14 C 2.520555 3.499232 3.948468 3.475880 2.881540 15 H 3.482015 4.335090 4.997019 4.319467 3.855676 16 H 2.782024 3.876734 4.188021 3.825258 2.702632 11 12 13 14 15 11 C 0.000000 12 H 1.101125 0.000000 13 H 1.105168 1.768958 0.000000 14 C 1.533091 2.176373 2.170466 0.000000 15 H 2.173463 2.493567 2.509080 1.105681 0.000000 16 H 2.173138 2.512125 3.086125 1.105936 1.767732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489736 -0.058604 -0.088389 2 1 0 -2.348041 -0.170527 0.610981 3 1 0 -1.932770 0.065860 -1.095714 4 6 0 -0.663494 -1.303376 -0.059849 5 6 0 0.667504 -1.305474 0.040655 6 6 0 1.486492 -0.051058 0.140281 7 1 0 -1.224578 -2.232145 -0.144825 8 1 0 1.236340 -2.235167 0.049505 9 1 0 2.420183 -0.145064 -0.452885 10 1 0 1.805592 0.085684 1.191053 11 6 0 0.702358 1.183753 -0.331099 12 1 0 1.248189 2.104069 -0.071169 13 1 0 0.615947 1.168383 -1.432776 14 6 0 -0.696779 1.198921 0.295443 15 1 0 -1.245072 2.101435 -0.032238 16 1 0 -0.613863 1.272501 1.395810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7230103 4.5521567 2.5531511 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 146.5501394986 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999252 -0.003764 -0.001082 0.038462 Ang= -4.43 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(RPM6) = -0.596784222736E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9997 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 0.004907142 -0.001855592 0.002951847 2 1 -0.000421129 0.000066502 -0.001356889 3 1 -0.000248059 0.000327860 -0.001162642 4 6 0.000007888 0.003165659 -0.000574184 5 6 -0.004774577 0.000376877 -0.000613506 6 6 -0.001145517 0.000463042 -0.001601617 7 1 0.000844682 0.000321840 0.000286157 8 1 0.000049882 -0.000957164 0.000489221 9 1 0.001249473 0.000851616 0.000554701 10 1 -0.000403995 -0.000087792 0.001723443 11 6 0.000202292 0.001306674 0.000829862 12 1 -0.000825402 -0.001499877 0.000289692 13 1 -0.000229779 -0.000127498 -0.001023465 14 6 0.000602300 -0.002651113 -0.001470696 15 1 0.000329974 -0.000236554 0.000281929 16 1 -0.000145177 0.000535522 0.000396147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907142 RMS 0.001458896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333558 RMS 0.000846952 Search for a local minimum. Step number 15 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 14 15 DE= -8.78D-04 DEPred=-1.24D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 5.0454D+00 2.3020D+00 Trust test= 7.08D-01 RLast= 7.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00470 0.01150 0.01440 0.02290 Eigenvalues --- 0.02981 0.03296 0.04163 0.04286 0.04867 Eigenvalues --- 0.04953 0.05298 0.05776 0.07567 0.08000 Eigenvalues --- 0.08143 0.09264 0.09657 0.10669 0.11264 Eigenvalues --- 0.12409 0.14788 0.15852 0.18770 0.19102 Eigenvalues --- 0.22034 0.27117 0.27600 0.28000 0.30435 Eigenvalues --- 0.31113 0.32761 0.32920 0.33013 0.33162 Eigenvalues --- 0.33591 0.34496 0.35391 0.35651 0.44175 Eigenvalues --- 0.53912 0.67977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.05128042D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93095 0.06905 Iteration 1 RMS(Cart)= 0.06543153 RMS(Int)= 0.00235795 Iteration 2 RMS(Cart)= 0.00277383 RMS(Int)= 0.00039992 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00039992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10289 -0.00104 -0.00015 -0.00767 -0.00782 2.09508 R2 2.09280 0.00105 0.00020 0.00209 0.00229 2.09509 R3 2.82383 0.00433 0.00148 0.00593 0.00724 2.83106 R4 2.90150 0.00195 0.00049 0.00096 0.00113 2.90263 R5 2.52238 0.00384 0.00048 0.00507 0.00565 2.52804 R6 2.05681 0.00064 0.00003 0.00175 0.00178 2.05859 R7 2.83725 -0.00066 -0.00004 0.00257 0.00282 2.84007 R8 2.05970 -0.00074 -0.00023 0.00107 0.00084 2.06054 R9 2.09790 -0.00131 -0.00011 0.00130 0.00119 2.09909 R10 2.09124 0.00174 0.00029 0.00519 0.00547 2.09671 R11 2.90417 0.00138 0.00015 0.00330 0.00358 2.90776 R12 2.08082 0.00173 0.00060 0.00707 0.00767 2.08849 R13 2.08846 0.00102 0.00020 0.00241 0.00260 2.09107 R14 2.89712 0.00181 0.00012 0.00157 0.00168 2.89880 R15 2.08943 0.00022 0.00013 0.00193 0.00206 2.09149 R16 2.08992 0.00031 0.00020 0.00146 0.00166 2.09158 A1 1.84876 -0.00025 0.00302 0.01366 0.01637 1.86513 A2 1.90783 0.00045 -0.00244 0.00700 0.00528 1.91311 A3 1.90033 0.00051 0.00023 0.01614 0.01699 1.91732 A4 1.90942 -0.00044 -0.00121 -0.01626 -0.01714 1.89227 A5 1.91977 0.00030 -0.00075 0.00402 0.00311 1.92289 A6 1.97351 -0.00055 0.00128 -0.02197 -0.02252 1.95099 A7 2.15808 -0.00024 0.00055 -0.00488 -0.00557 2.15251 A8 2.00898 -0.00041 -0.00174 -0.00890 -0.01002 1.99896 A9 2.11598 0.00065 0.00119 0.01376 0.01558 2.13157 A10 2.15031 -0.00015 -0.00058 0.00394 0.00234 2.15265 A11 2.12042 0.00069 0.00033 0.00225 0.00273 2.12314 A12 2.01244 -0.00054 0.00023 -0.00597 -0.00560 2.00685 A13 1.93111 -0.00090 -0.00118 -0.01164 -0.01258 1.91853 A14 1.90026 -0.00021 0.00127 -0.00179 -0.00048 1.89978 A15 1.95264 0.00055 -0.00003 0.00882 0.00819 1.96083 A16 1.84968 0.00001 -0.00092 -0.00313 -0.00417 1.84551 A17 1.91057 0.00051 0.00036 0.00137 0.00199 1.91256 A18 1.91674 -0.00001 0.00046 0.00580 0.00635 1.92309 A19 1.92434 -0.00031 -0.00099 0.00242 0.00178 1.92612 A20 1.91184 -0.00022 -0.00003 0.00105 0.00114 1.91299 A21 1.92650 0.00083 0.00154 -0.00467 -0.00392 1.92257 A22 1.86053 0.00002 0.00022 -0.00076 -0.00068 1.85985 A23 1.92586 -0.00015 -0.00098 0.00104 0.00036 1.92622 A24 1.91364 -0.00021 0.00018 0.00111 0.00147 1.91511 A25 1.94020 0.00006 0.00214 -0.01802 -0.01746 1.92273 A26 1.91595 0.00012 -0.00029 0.01363 0.01399 1.92994 A27 1.91977 -0.00037 -0.00047 -0.00419 -0.00446 1.91532 A28 1.91720 0.00031 -0.00088 0.01381 0.01351 1.93071 A29 1.91650 -0.00018 0.00005 -0.00350 -0.00317 1.91333 A30 1.85224 0.00006 -0.00073 -0.00076 -0.00170 1.85054 D1 -2.32583 -0.00049 0.01130 -0.13100 -0.11949 -2.44533 D2 0.83326 -0.00054 0.01081 -0.12997 -0.11896 0.71429 D3 1.94021 -0.00020 0.00970 -0.14221 -0.13239 1.80782 D4 -1.18388 -0.00025 0.00922 -0.14118 -0.13187 -1.31575 D5 -0.20587 0.00012 0.01069 -0.12014 -0.10926 -0.31513 D6 2.95322 0.00007 0.01020 -0.11910 -0.10873 2.84449 D7 2.84144 -0.00019 -0.01438 0.13042 0.11580 2.95724 D8 -1.31694 0.00032 -0.01426 0.14514 0.13059 -1.18635 D9 0.71492 0.00024 -0.01557 0.14975 0.13411 0.84903 D10 -1.42308 -0.00003 -0.01103 0.15821 0.14734 -1.27574 D11 0.70173 0.00048 -0.01092 0.17293 0.16213 0.86386 D12 2.73359 0.00040 -0.01223 0.17754 0.16564 2.89924 D13 0.71726 -0.00077 -0.01227 0.12463 0.11221 0.82946 D14 2.84206 -0.00026 -0.01215 0.13934 0.12700 2.96906 D15 -1.40926 -0.00033 -0.01347 0.14395 0.13051 -1.27875 D16 0.00286 0.00021 -0.00260 0.02513 0.02285 0.02571 D17 -3.13213 -0.00016 -0.00501 -0.01625 -0.02117 3.12988 D18 3.12592 0.00026 -0.00211 0.02380 0.02202 -3.13525 D19 -0.00907 -0.00012 -0.00452 -0.01758 -0.02200 -0.03108 D20 -2.45480 -0.00048 -0.00300 0.06151 0.05858 -2.39622 D21 1.80231 0.00014 -0.00196 0.07292 0.07088 1.87319 D22 -0.31940 -0.00007 -0.00340 0.06113 0.05782 -0.26158 D23 0.68057 -0.00012 -0.00073 0.10056 0.09995 0.78052 D24 -1.34551 0.00050 0.00031 0.11198 0.11225 -1.23326 D25 2.81596 0.00029 -0.00113 0.10019 0.09919 2.91515 D26 2.95422 0.00029 0.00049 -0.04772 -0.04736 2.90686 D27 -1.28679 0.00000 0.00015 -0.04661 -0.04645 -1.33324 D28 0.82197 0.00012 0.00136 -0.04752 -0.04639 0.77558 D29 -1.18188 -0.00011 -0.00079 -0.05558 -0.05643 -1.23832 D30 0.86030 -0.00040 -0.00112 -0.05447 -0.05552 0.80477 D31 2.96905 -0.00028 0.00009 -0.05538 -0.05546 2.91360 D32 0.84203 0.00019 -0.00143 -0.05527 -0.05669 0.78534 D33 2.88421 -0.00010 -0.00176 -0.05415 -0.05578 2.82843 D34 -1.29022 0.00003 -0.00055 -0.05507 -0.05571 -1.34593 D35 -1.03854 0.00031 0.00667 -0.04662 -0.03964 -1.07818 D36 3.12057 -0.00010 0.00622 -0.06123 -0.05471 3.06586 D37 1.08988 -0.00024 0.00757 -0.06630 -0.05866 1.03122 D38 3.11329 0.00024 0.00755 -0.04724 -0.03950 3.07379 D39 0.98922 -0.00016 0.00711 -0.06184 -0.05457 0.93465 D40 -1.04147 -0.00031 0.00845 -0.06691 -0.05852 -1.09999 D41 1.06914 0.00043 0.00776 -0.04758 -0.03977 1.02937 D42 -1.05493 0.00003 0.00731 -0.06219 -0.05484 -1.10977 D43 -3.08562 -0.00012 0.00866 -0.06726 -0.05879 3.13877 Item Value Threshold Converged? Maximum Force 0.004334 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.257553 0.001800 NO RMS Displacement 0.065673 0.001200 NO Predicted change in Energy=-2.028335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439047 0.106635 -0.349983 2 1 0 2.434524 0.230159 0.122150 3 1 0 1.604384 0.076052 -1.445834 4 6 0 0.581631 1.293702 -0.033572 5 6 0 -0.720500 1.202753 0.259406 6 6 0 -1.460838 -0.102960 0.335073 7 1 0 1.100132 2.250744 -0.077462 8 1 0 -1.316590 2.084550 0.496190 9 1 0 -2.451105 -0.005778 -0.158673 10 1 0 -1.676233 -0.331773 1.399175 11 6 0 -0.675151 -1.259113 -0.308093 12 1 0 -1.122601 -2.230294 -0.028757 13 1 0 -0.742638 -1.186064 -1.410160 14 6 0 0.795290 -1.204442 0.125385 15 1 0 1.350852 -2.076269 -0.269846 16 1 0 0.860661 -1.274700 1.228031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108667 0.000000 3 H 1.108675 1.780858 0.000000 4 C 1.498135 2.142099 2.126776 0.000000 5 C 2.497294 3.304385 3.095543 1.337779 0.000000 6 C 2.987066 3.915374 3.549544 2.501648 1.502901 7 H 2.187770 2.429653 2.618396 1.089358 2.127550 8 H 3.495954 4.201135 4.041981 2.123519 1.090392 9 H 3.896475 4.899377 4.255640 3.301785 2.151820 10 H 3.599545 4.341070 4.361519 3.129358 2.137117 11 C 2.517311 3.474639 2.876352 2.858623 2.526836 12 H 3.482307 4.327787 3.842367 3.914457 3.468506 13 H 2.748599 3.801055 2.665093 3.130163 2.914513 14 C 1.536008 2.178343 2.182436 2.512298 2.847836 15 H 2.186153 2.578296 2.465707 3.464712 3.914409 16 H 2.175487 2.442257 3.086617 2.875098 3.094524 6 7 8 9 10 6 C 0.000000 7 H 3.502667 0.000000 8 H 2.198173 2.489427 0.000000 9 H 1.110792 4.208298 2.466868 0.000000 10 H 1.109532 4.069160 2.604485 1.770195 0.000000 11 C 1.538719 3.940041 3.498342 2.178804 2.185609 12 H 2.184565 5.002261 4.350985 2.594277 2.439237 13 H 2.175951 4.121109 3.828903 2.424490 3.081197 14 C 2.519394 3.474535 3.926194 3.472256 2.914193 15 H 3.487904 4.338538 5.001447 4.330609 3.871969 16 H 2.749492 3.767017 4.069469 3.808005 2.711869 11 12 13 14 15 11 C 0.000000 12 H 1.105184 0.000000 13 H 1.106545 1.772868 0.000000 14 C 1.533978 2.180467 2.173352 0.000000 15 H 2.184925 2.489943 2.544697 1.106769 0.000000 16 H 2.172242 2.534956 3.088442 1.106814 1.768172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487707 -0.001484 -0.131272 2 1 0 -2.409088 -0.082057 0.480044 3 1 0 -1.810503 0.140027 -1.182432 4 6 0 -0.711838 -1.279972 -0.042382 5 6 0 0.622008 -1.325457 0.049492 6 6 0 1.488338 -0.098674 0.105952 7 1 0 -1.321350 -2.182223 -0.076141 8 1 0 1.158430 -2.271877 0.123618 9 1 0 2.379994 -0.234791 -0.542339 10 1 0 1.880803 0.015859 1.137415 11 6 0 0.731446 1.172076 -0.318274 12 1 0 1.307436 2.073459 -0.040469 13 1 0 0.626811 1.191661 -1.419687 14 6 0 -0.656433 1.203303 0.334339 15 1 0 -1.177512 2.150469 0.097082 16 1 0 -0.549900 1.180718 1.435782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7268591 4.5469144 2.5601676 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 146.5482868346 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.004357 -0.000488 0.016443 Ang= -1.95 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(RPM6) = -0.600405816519E-02 A.U. after 13 cycles NFock= 12 Conv=0.14D-08 -V/T= 0.9997 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 0.000998081 -0.000727237 0.001726306 2 1 0.000210275 -0.000737397 -0.001066935 3 1 0.001142170 -0.000683044 -0.000491234 4 6 -0.001986644 0.002624262 -0.000082906 5 6 0.000303201 0.000122282 0.001713305 6 6 -0.001314850 0.000904164 -0.002230064 7 1 -0.001106732 0.000148649 0.000414900 8 1 0.000309385 -0.000908621 -0.001006931 9 1 0.001191311 0.000030554 0.000550346 10 1 0.000452794 -0.000137174 0.000012052 11 6 -0.000720924 0.000119239 0.001714051 12 1 -0.000117061 0.000581758 -0.000143452 13 1 -0.000226076 -0.000297403 -0.000038558 14 6 0.001205406 -0.002377356 -0.001071681 15 1 -0.000588582 0.001258589 -0.000193687 16 1 0.000248246 0.000078734 0.000194489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624262 RMS 0.001013041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673608 RMS 0.000593309 Search for a local minimum. Step number 16 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 15 16 DE= -3.62D-05 DEPred=-2.03D-04 R= 1.79D-01 Trust test= 1.79D-01 RLast= 5.96D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00153 0.00462 0.01150 0.01491 0.02355 Eigenvalues --- 0.03015 0.03298 0.04032 0.04577 0.04837 Eigenvalues --- 0.04960 0.05326 0.05764 0.07435 0.07920 Eigenvalues --- 0.08031 0.09294 0.09544 0.10679 0.11050 Eigenvalues --- 0.12355 0.15035 0.15814 0.18579 0.18915 Eigenvalues --- 0.22038 0.26531 0.27559 0.28230 0.30383 Eigenvalues --- 0.31101 0.32751 0.32863 0.33032 0.33153 Eigenvalues --- 0.33426 0.34633 0.35280 0.35760 0.44134 Eigenvalues --- 0.51001 0.63609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-6.68517305D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51416 0.37320 0.11264 Iteration 1 RMS(Cart)= 0.04020460 RMS(Int)= 0.00085835 Iteration 2 RMS(Cart)= 0.00102929 RMS(Int)= 0.00026999 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09508 -0.00035 0.00356 -0.00397 -0.00041 2.09467 R2 2.09509 0.00067 -0.00078 0.00195 0.00116 2.09626 R3 2.83106 0.00367 -0.00111 0.00461 0.00366 2.83473 R4 2.90263 0.00048 0.00025 0.00366 0.00417 2.90680 R5 2.52804 -0.00078 -0.00197 0.00023 -0.00180 2.52623 R6 2.05859 -0.00041 -0.00082 -0.00005 -0.00087 2.05771 R7 2.84007 -0.00090 -0.00144 -0.00273 -0.00439 2.83569 R8 2.06054 -0.00112 -0.00079 -0.00181 -0.00259 2.05795 R9 2.09909 -0.00130 -0.00075 -0.00291 -0.00366 2.09543 R10 2.09671 -0.00005 -0.00219 0.00276 0.00057 2.09728 R11 2.90776 -0.00056 -0.00149 -0.00075 -0.00236 2.90540 R12 2.08849 -0.00050 -0.00274 0.00146 -0.00129 2.08721 R13 2.09107 0.00003 -0.00094 0.00133 0.00039 2.09146 R14 2.89880 0.00073 -0.00061 0.00221 0.00158 2.90037 R15 2.09149 -0.00122 -0.00079 -0.00170 -0.00249 2.08900 R16 2.09158 0.00020 -0.00048 0.00052 0.00004 2.09162 A1 1.86513 -0.00062 -0.00303 -0.00944 -0.01230 1.85282 A2 1.91311 0.00101 -0.00655 0.00862 0.00158 1.91469 A3 1.91732 -0.00013 -0.00787 0.00425 -0.00418 1.91314 A4 1.89227 0.00045 0.00635 -0.00343 0.00260 1.89487 A5 1.92289 -0.00017 -0.00274 -0.00231 -0.00518 1.91771 A6 1.95099 -0.00053 0.01303 0.00176 0.01606 1.96705 A7 2.15251 -0.00031 0.00361 -0.00100 0.00350 2.15601 A8 1.99896 0.00130 0.00203 0.00298 0.00457 2.00353 A9 2.13157 -0.00099 -0.00563 -0.00193 -0.00801 2.12356 A10 2.15265 0.00043 -0.00208 0.00176 0.00025 2.15289 A11 2.12314 -0.00007 -0.00079 0.00083 -0.00016 2.12298 A12 2.00685 -0.00035 0.00309 -0.00257 0.00032 2.00717 A13 1.91853 -0.00014 0.00419 -0.00057 0.00351 1.92204 A14 1.89978 -0.00023 0.00231 -0.00490 -0.00270 1.89708 A15 1.96083 0.00051 -0.00403 0.00322 -0.00044 1.96039 A16 1.84551 0.00023 0.00052 0.00219 0.00277 1.84829 A17 1.91256 -0.00002 -0.00038 0.00140 0.00085 1.91341 A18 1.92309 -0.00036 -0.00234 -0.00146 -0.00384 1.91925 A19 1.92612 -0.00019 -0.00248 -0.00004 -0.00280 1.92332 A20 1.91299 -0.00030 -0.00060 -0.00169 -0.00228 1.91070 A21 1.92257 0.00050 0.00442 0.00516 0.01003 1.93260 A22 1.85985 -0.00003 0.00068 -0.00341 -0.00267 1.85718 A23 1.92622 0.00012 -0.00177 0.00092 -0.00099 1.92523 A24 1.91511 -0.00012 -0.00042 -0.00128 -0.00182 1.91329 A25 1.92273 -0.00006 0.01197 0.00301 0.01599 1.93873 A26 1.92994 -0.00005 -0.00727 0.00095 -0.00680 1.92314 A27 1.91532 -0.00025 0.00140 -0.00530 -0.00395 1.91136 A28 1.93071 0.00020 -0.00799 0.00285 -0.00547 1.92524 A29 1.91333 0.00001 0.00163 -0.00418 -0.00274 1.91059 A30 1.85054 0.00016 -0.00036 0.00247 0.00224 1.85278 D1 -2.44533 -0.00013 0.07648 -0.01646 0.05981 -2.38551 D2 0.71429 -0.00006 0.07544 -0.02013 0.05510 0.76939 D3 1.80782 -0.00020 0.08015 -0.00798 0.07218 1.88001 D4 -1.31575 -0.00013 0.07910 -0.01164 0.06747 -1.24827 D5 -0.31513 0.00005 0.07052 -0.00390 0.06652 -0.24861 D6 2.84449 0.00011 0.06947 -0.00756 0.06181 2.90630 D7 2.95724 0.00024 -0.07971 0.00674 -0.07285 2.88439 D8 -1.18635 0.00042 -0.08671 0.01303 -0.07353 -1.25988 D9 0.84903 0.00043 -0.09056 0.01342 -0.07712 0.77191 D10 -1.27574 -0.00070 -0.08958 -0.00362 -0.09331 -1.36905 D11 0.86386 -0.00052 -0.09658 0.00267 -0.09399 0.76986 D12 2.89924 -0.00051 -0.10043 0.00306 -0.09758 2.80166 D13 0.82946 -0.00060 -0.07453 -0.00836 -0.08285 0.74661 D14 2.96906 -0.00042 -0.08153 -0.00207 -0.08353 2.88552 D15 -1.27875 -0.00040 -0.08538 -0.00168 -0.08712 -1.36587 D16 0.02571 -0.00009 -0.01535 0.00872 -0.00678 0.01893 D17 3.12988 0.00034 0.00211 0.00957 0.01161 3.14149 D18 -3.13525 -0.00013 -0.01413 0.01270 -0.00162 -3.13687 D19 -0.03108 0.00029 0.00332 0.01355 0.01677 -0.01430 D20 -2.39622 0.00007 -0.03336 -0.00484 -0.03828 -2.43449 D21 1.87319 0.00000 -0.03763 -0.00439 -0.04200 1.83119 D22 -0.26158 0.00029 -0.03364 -0.00124 -0.03496 -0.29654 D23 0.78052 -0.00034 -0.04976 -0.00570 -0.05554 0.72498 D24 -1.23326 -0.00040 -0.05402 -0.00525 -0.05926 -1.29253 D25 2.91515 -0.00012 -0.05003 -0.00210 -0.05223 2.86293 D26 2.90686 0.00005 0.02380 -0.00479 0.01903 2.92589 D27 -1.33324 -0.00029 0.02282 -0.00999 0.01279 -1.32044 D28 0.77558 -0.00031 0.02476 -0.00938 0.01544 0.79102 D29 -1.23832 0.00020 0.02613 -0.00232 0.02384 -1.21447 D30 0.80477 -0.00013 0.02515 -0.00751 0.01760 0.82237 D31 2.91360 -0.00016 0.02709 -0.00690 0.02024 2.93384 D32 0.78534 0.00025 0.02521 0.00030 0.02548 0.81082 D33 2.82843 -0.00008 0.02423 -0.00489 0.01924 2.84767 D34 -1.34593 -0.00010 0.02616 -0.00428 0.02189 -1.32404 D35 -1.07818 0.00043 0.03014 0.01504 0.04492 -1.03326 D36 3.06586 0.00039 0.03673 0.00986 0.04637 3.11223 D37 1.03122 0.00008 0.04085 0.00769 0.04845 1.07967 D38 3.07379 0.00026 0.03151 0.01102 0.04238 3.11617 D39 0.93465 0.00022 0.03811 0.00584 0.04382 0.97847 D40 -1.09999 -0.00009 0.04222 0.00367 0.04591 -1.05408 D41 1.02937 0.00030 0.03198 0.01541 0.04731 1.07668 D42 -1.10977 0.00027 0.03857 0.01023 0.04875 -1.06102 D43 3.13877 -0.00005 0.04269 0.00806 0.05084 -3.09358 Item Value Threshold Converged? Maximum Force 0.003674 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.150474 0.001800 NO RMS Displacement 0.040153 0.001200 NO Predicted change in Energy=-1.706240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447709 0.110944 -0.321266 2 1 0 2.417436 0.232262 0.201777 3 1 0 1.682500 0.086495 -1.405149 4 6 0 0.573818 1.299278 -0.048509 5 6 0 -0.728012 1.207578 0.241202 6 6 0 -1.459035 -0.098399 0.349689 7 1 0 1.078029 2.262028 -0.116164 8 1 0 -1.333937 2.091645 0.434183 9 1 0 -2.462595 -0.013560 -0.114237 10 1 0 -1.637750 -0.317954 1.422808 11 6 0 -0.685283 -1.256550 -0.301319 12 1 0 -1.134381 -2.224025 -0.014567 13 1 0 -0.772259 -1.185592 -1.402363 14 6 0 0.794895 -1.215841 0.102496 15 1 0 1.338209 -2.068325 -0.344840 16 1 0 0.881519 -1.336781 1.199289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108451 0.000000 3 H 1.109291 1.773018 0.000000 4 C 1.500074 2.144783 2.130843 0.000000 5 C 2.500547 3.293423 3.126958 1.336825 0.000000 6 C 2.990512 3.893358 3.603177 2.498910 1.500580 7 H 2.192235 2.452559 2.599963 1.088895 2.121640 8 H 3.497347 4.193342 4.062347 2.121407 1.089019 9 H 3.917759 4.896426 4.342611 3.308726 2.150882 10 H 3.570127 4.270618 4.380066 3.109863 2.133323 11 C 2.533790 3.478006 2.937449 2.860333 2.523506 12 H 3.494757 4.323835 3.899620 3.915707 3.465033 13 H 2.788912 3.841579 2.764788 3.133596 2.903537 14 C 1.538213 2.177039 2.181035 2.529329 2.865562 15 H 2.182145 2.599273 2.426116 3.465957 3.917174 16 H 2.174527 2.411631 3.074148 2.932659 3.159475 6 7 8 9 10 6 C 0.000000 7 H 3.496474 0.000000 8 H 2.195241 2.479817 0.000000 9 H 1.108854 4.208838 2.450820 0.000000 10 H 1.109833 4.049716 2.622185 1.770744 0.000000 11 C 1.537471 3.940043 3.488858 2.176893 2.181919 12 H 2.180909 5.002974 4.343525 2.580744 2.439781 13 H 2.173324 4.118732 3.798509 2.426966 3.079523 14 C 2.527841 3.496219 3.947329 3.479036 2.909843 15 H 3.491067 4.344185 5.005257 4.326817 3.878751 16 H 2.780936 3.836725 4.153040 3.828755 2.726662 11 12 13 14 15 11 C 0.000000 12 H 1.104501 0.000000 13 H 1.106751 1.770721 0.000000 14 C 1.534812 2.179964 2.172898 0.000000 15 H 2.180686 2.499405 2.520247 1.105454 0.000000 16 H 2.170975 2.514856 3.086492 1.106836 1.768631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492749 -0.051952 -0.103571 2 1 0 -2.379331 -0.159379 0.553007 3 1 0 -1.884725 0.069717 -1.134143 4 6 0 -0.669330 -1.304703 -0.050503 5 6 0 0.664361 -1.308432 0.040902 6 6 0 1.489043 -0.057576 0.124573 7 1 0 -1.241213 -2.229707 -0.105381 8 1 0 1.231849 -2.237188 0.077393 9 1 0 2.404055 -0.161842 -0.493036 10 1 0 1.840405 0.067600 1.169850 11 6 0 0.705864 1.188959 -0.318822 12 1 0 1.256438 2.104702 -0.039169 13 1 0 0.622370 1.199075 -1.422372 14 6 0 -0.696710 1.199462 0.304333 15 1 0 -1.242557 2.113066 0.005323 16 1 0 -0.610163 1.239409 1.407057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108926 4.5398760 2.5441641 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 146.4332920163 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.002601 0.000876 -0.014865 Ang= 1.73 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(RPM6) = -0.616492463070E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9997 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 -0.000233661 -0.000755462 0.000466101 2 1 0.000090550 -0.000282007 -0.000334552 3 1 0.000241484 -0.000207289 -0.000417357 4 6 -0.000197271 0.000471169 0.000256445 5 6 -0.000235421 0.000357197 0.000278656 6 6 -0.000538476 -0.000180778 -0.000675066 7 1 -0.000138865 -0.000018343 0.000083261 8 1 0.000057064 -0.000247620 -0.000223186 9 1 0.000429774 0.000087663 0.000202328 10 1 0.000053420 -0.000123097 0.000192379 11 6 0.000351722 0.000441317 0.000161555 12 1 -0.000025157 0.000029601 0.000048117 13 1 -0.000010439 -0.000096765 -0.000157498 14 6 0.000237786 -0.000071777 0.000031545 15 1 -0.000164931 0.000494105 -0.000109728 16 1 0.000082419 0.000102085 0.000197001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755462 RMS 0.000284950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791084 RMS 0.000177685 Search for a local minimum. Step number 17 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 15 16 17 DE= -1.61D-04 DEPred=-1.71D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D+00 1.0745D+00 Trust test= 9.43D-01 RLast= 3.58D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00469 0.01021 0.01498 0.02297 Eigenvalues --- 0.02991 0.03350 0.04215 0.04416 0.04865 Eigenvalues --- 0.04978 0.05300 0.05736 0.07431 0.08061 Eigenvalues --- 0.08119 0.09298 0.09660 0.10739 0.11236 Eigenvalues --- 0.12430 0.15069 0.15745 0.18783 0.19049 Eigenvalues --- 0.22066 0.26542 0.27616 0.28446 0.30440 Eigenvalues --- 0.31073 0.32203 0.32860 0.33003 0.33217 Eigenvalues --- 0.33429 0.34659 0.35637 0.35811 0.44088 Eigenvalues --- 0.47846 0.64733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.67737173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12306 0.01053 -0.05941 -0.07417 Iteration 1 RMS(Cart)= 0.01407449 RMS(Int)= 0.00017630 Iteration 2 RMS(Cart)= 0.00014035 RMS(Int)= 0.00013541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09467 -0.00011 -0.00094 -0.00027 -0.00121 2.09346 R2 2.09626 0.00046 0.00023 0.00155 0.00179 2.09804 R3 2.83473 0.00079 -0.00017 0.00224 0.00200 2.83673 R4 2.90680 -0.00071 0.00013 -0.00273 -0.00272 2.90408 R5 2.52623 0.00010 0.00002 0.00055 0.00062 2.52685 R6 2.05771 -0.00009 0.00010 -0.00037 -0.00027 2.05744 R7 2.83569 -0.00006 -0.00012 0.00101 0.00101 2.83670 R8 2.05795 -0.00027 0.00004 -0.00075 -0.00070 2.05724 R9 2.09543 -0.00047 -0.00018 -0.00129 -0.00147 2.09396 R10 2.09728 0.00020 0.00049 0.00068 0.00117 2.09845 R11 2.90540 -0.00020 0.00003 -0.00053 -0.00045 2.90495 R12 2.08721 0.00000 0.00022 0.00013 0.00035 2.08755 R13 2.09146 0.00015 0.00018 0.00069 0.00087 2.09233 R14 2.90037 -0.00018 0.00028 -0.00066 -0.00038 2.89999 R15 2.08900 -0.00042 -0.00017 -0.00156 -0.00173 2.08727 R16 2.09162 0.00019 0.00001 0.00095 0.00096 2.09258 A1 1.85282 -0.00012 -0.00257 -0.00066 -0.00331 1.84952 A2 1.91469 0.00026 0.00352 0.00169 0.00542 1.92011 A3 1.91314 -0.00017 0.00151 0.00041 0.00215 1.91529 A4 1.89487 0.00013 -0.00067 0.00058 0.00010 1.89497 A5 1.91771 -0.00005 0.00059 -0.00090 -0.00020 1.91751 A6 1.96705 -0.00005 -0.00240 -0.00109 -0.00414 1.96291 A7 2.15601 -0.00005 -0.00091 -0.00047 -0.00182 2.15419 A8 2.00353 0.00016 0.00109 -0.00006 0.00125 2.00478 A9 2.12356 -0.00011 -0.00018 0.00050 0.00054 2.12409 A10 2.15289 -0.00016 0.00096 -0.00019 0.00052 2.15341 A11 2.12298 0.00014 -0.00001 0.00094 0.00104 2.12402 A12 2.00717 0.00001 -0.00095 -0.00067 -0.00151 2.00566 A13 1.92204 -0.00007 0.00002 -0.00146 -0.00138 1.92066 A14 1.89708 0.00004 -0.00176 0.00020 -0.00150 1.89557 A15 1.96039 0.00000 0.00108 0.00079 0.00167 1.96206 A16 1.84829 0.00003 0.00077 0.00013 0.00088 1.84916 A17 1.91341 0.00012 -0.00002 0.00142 0.00147 1.91488 A18 1.91925 -0.00011 -0.00012 -0.00115 -0.00123 1.91802 A19 1.92332 -0.00016 0.00096 -0.00171 -0.00061 1.92271 A20 1.91070 0.00001 -0.00010 0.00116 0.00106 1.91176 A21 1.93260 0.00026 -0.00095 0.00222 0.00104 1.93364 A22 1.85718 0.00003 -0.00065 -0.00069 -0.00138 1.85581 A23 1.92523 -0.00005 0.00097 -0.00143 -0.00037 1.92486 A24 1.91329 -0.00011 -0.00022 0.00034 0.00018 1.91347 A25 1.93873 -0.00003 -0.00266 -0.00110 -0.00428 1.93444 A26 1.92314 -0.00015 0.00135 -0.00269 -0.00112 1.92202 A27 1.91136 -0.00002 -0.00058 0.00059 0.00007 1.91143 A28 1.92524 -0.00001 0.00207 -0.00161 0.00062 1.92586 A29 1.91059 0.00013 -0.00082 0.00318 0.00248 1.91308 A30 1.85278 0.00009 0.00083 0.00182 0.00256 1.85535 D1 -2.38551 -0.00009 -0.02074 -0.01067 -0.03131 -2.41683 D2 0.76939 0.00000 -0.02073 -0.00809 -0.02873 0.74067 D3 1.88001 -0.00016 -0.01922 -0.01114 -0.03038 1.84963 D4 -1.24827 -0.00007 -0.01921 -0.00855 -0.02779 -1.27607 D5 -0.24861 -0.00015 -0.01789 -0.00968 -0.02750 -0.27610 D6 2.90630 -0.00006 -0.01788 -0.00709 -0.02491 2.88139 D7 2.88439 0.00025 0.02195 0.00977 0.03165 2.91604 D8 -1.25988 0.00011 0.02371 0.00511 0.02876 -1.23112 D9 0.77191 0.00013 0.02515 0.00610 0.03126 0.80317 D10 -1.36905 -0.00003 0.02005 0.00869 0.02878 -1.34027 D11 0.76986 -0.00016 0.02182 0.00404 0.02589 0.79576 D12 2.80166 -0.00015 0.02326 0.00503 0.02840 2.83005 D13 0.74661 0.00007 0.01797 0.00805 0.02599 0.77260 D14 2.88552 -0.00006 0.01974 0.00340 0.02310 2.90862 D15 -1.36587 -0.00005 0.02118 0.00439 0.02560 -1.34027 D16 0.01893 0.00002 0.00501 0.00150 0.00656 0.02548 D17 3.14149 0.00013 0.00399 0.00644 0.01045 -3.13124 D18 -3.13687 -0.00008 0.00501 -0.00127 0.00380 -3.13307 D19 -0.01430 0.00004 0.00398 0.00368 0.00769 -0.00661 D20 -2.43449 0.00002 0.00634 0.00629 0.01264 -2.42185 D21 1.83119 0.00000 0.00640 0.00682 0.01320 1.84439 D22 -0.29654 0.00012 0.00707 0.00761 0.01470 -0.28184 D23 0.72498 -0.00009 0.00730 0.00162 0.00896 0.73394 D24 -1.29253 -0.00010 0.00736 0.00216 0.00952 -1.28301 D25 2.86293 0.00002 0.00804 0.00295 0.01102 2.87395 D26 2.92589 -0.00001 -0.00451 -0.00881 -0.01333 2.91256 D27 -1.32044 -0.00006 -0.00480 -0.00995 -0.01473 -1.33518 D28 0.79102 -0.00002 -0.00576 -0.00734 -0.01314 0.77788 D29 -1.21447 -0.00002 -0.00376 -0.00911 -0.01289 -1.22736 D30 0.82237 -0.00007 -0.00405 -0.01026 -0.01429 0.80809 D31 2.93384 -0.00002 -0.00501 -0.00765 -0.01270 2.92114 D32 0.81082 0.00003 -0.00290 -0.00879 -0.01168 0.79915 D33 2.84767 -0.00002 -0.00319 -0.00994 -0.01308 2.83459 D34 -1.32404 0.00002 -0.00415 -0.00733 -0.01149 -1.33554 D35 -1.03326 -0.00015 -0.00693 -0.00062 -0.00741 -1.04067 D36 3.11223 0.00007 -0.00829 0.00467 -0.00350 3.10873 D37 1.07967 -0.00011 -0.01000 0.00152 -0.00844 1.07123 D38 3.11617 -0.00009 -0.00818 0.00101 -0.00708 3.10909 D39 0.97847 0.00013 -0.00953 0.00630 -0.00317 0.97530 D40 -1.05408 -0.00006 -0.01125 0.00315 -0.00812 -1.06220 D41 1.07668 -0.00004 -0.00783 0.00248 -0.00530 1.07138 D42 -1.06102 0.00018 -0.00918 0.00777 -0.00139 -1.06241 D43 -3.09358 0.00000 -0.01090 0.00462 -0.00633 -3.09991 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.062876 0.001800 NO RMS Displacement 0.014088 0.001200 NO Predicted change in Energy=-1.471324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445190 0.109539 -0.328948 2 1 0 2.428038 0.227005 0.168505 3 1 0 1.655601 0.083452 -1.418752 4 6 0 0.576688 1.298842 -0.037982 5 6 0 -0.726231 1.207051 0.248292 6 6 0 -1.461247 -0.098428 0.342232 7 1 0 1.084341 2.260508 -0.091526 8 1 0 -1.332094 2.089733 0.445659 9 1 0 -2.457564 -0.008503 -0.134318 10 1 0 -1.654100 -0.320238 1.413080 11 6 0 -0.681962 -1.257481 -0.299949 12 1 0 -1.130511 -2.224558 -0.010307 13 1 0 -0.764850 -1.193554 -1.402201 14 6 0 0.796359 -1.212772 0.109437 15 1 0 1.342096 -2.067394 -0.328507 16 1 0 0.881110 -1.319998 1.208316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107812 0.000000 3 H 1.110237 1.771059 0.000000 4 C 1.501133 2.149179 2.132546 0.000000 5 C 2.500562 3.303977 3.116831 1.337152 0.000000 6 C 2.990169 3.906740 3.584534 2.500021 1.501116 7 H 2.193913 2.451178 2.612937 1.088752 2.122126 8 H 3.497784 4.205373 4.053087 2.121995 1.088646 9 H 3.909387 4.900639 4.310029 3.305316 2.149762 10 H 3.581197 4.302591 4.374512 3.115030 2.133139 11 C 2.528707 3.477822 2.917880 2.861401 2.525162 12 H 3.490527 4.324974 3.882402 3.915309 3.465004 13 H 2.781043 3.831402 2.736714 3.142110 2.913507 14 C 1.536772 2.176883 2.180334 2.525508 2.862359 15 H 2.179373 2.586611 2.431678 3.464362 3.915695 16 H 2.173693 2.422273 3.077498 2.916206 3.145022 6 7 8 9 10 6 C 0.000000 7 H 3.497534 0.000000 8 H 2.194408 2.481308 0.000000 9 H 1.108077 4.206582 2.450643 0.000000 10 H 1.110454 4.052548 2.616783 1.771207 0.000000 11 C 1.537232 3.942019 3.490335 2.177186 2.181271 12 H 2.180389 5.002797 4.342999 2.585990 2.434463 13 H 2.174239 4.131334 3.810029 2.424284 3.078840 14 C 2.528386 3.490987 3.943335 3.478174 2.915622 15 H 3.490766 4.342043 5.003232 4.325986 3.881091 16 H 2.780103 3.814566 4.135962 3.830069 2.732899 11 12 13 14 15 11 C 0.000000 12 H 1.104684 0.000000 13 H 1.107211 1.770324 0.000000 14 C 1.534610 2.179651 2.173199 0.000000 15 H 2.180272 2.497947 2.521039 1.104538 0.000000 16 H 2.173009 2.519899 3.088685 1.107346 1.770010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490676 -0.056795 -0.113641 2 1 0 -2.393631 -0.163596 0.519220 3 1 0 -1.859378 0.066608 -1.153572 4 6 0 -0.664046 -1.307927 -0.044704 5 6 0 0.670165 -1.305297 0.043892 6 6 0 1.490629 -0.050331 0.116334 7 1 0 -1.232750 -2.235341 -0.087827 8 1 0 1.242687 -2.230427 0.082686 9 1 0 2.397114 -0.152342 -0.512723 10 1 0 1.854574 0.075455 1.157885 11 6 0 0.697736 1.194136 -0.314603 12 1 0 1.243694 2.111127 -0.029326 13 1 0 0.611023 1.214071 -1.418233 14 6 0 -0.702800 1.191862 0.312711 15 1 0 -1.253642 2.105171 0.025582 16 1 0 -0.615740 1.215396 1.416379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7137309 4.5405234 2.5462471 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 146.4502894124 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000919 0.000058 -0.002426 Ang= -0.30 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(RPM6) = -0.618289221933E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 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 -0.000134283 0.000334383 0.000103629 2 1 0.000034906 -0.000037254 -0.000005085 3 1 0.000061452 -0.000050471 -0.000103689 4 6 -0.000085237 0.000094194 0.000064132 5 6 0.000115122 0.000006022 -0.000137395 6 6 -0.000011005 0.000126901 -0.000172763 7 1 -0.000152163 -0.000073895 0.000019398 8 1 0.000124529 -0.000063336 0.000044446 9 1 0.000112297 -0.000020411 0.000058618 10 1 0.000017774 -0.000057534 -0.000053305 11 6 -0.000036356 -0.000056700 0.000064758 12 1 -0.000039974 0.000052452 0.000048407 13 1 0.000015874 -0.000021923 0.000083504 14 6 0.000033440 -0.000148453 0.000179303 15 1 -0.000020337 -0.000054652 -0.000095068 16 1 -0.000036038 -0.000029322 -0.000098888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334383 RMS 0.000095198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285148 RMS 0.000061584 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -1.80D-05 DEPred=-1.47D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6671D-01 Trust test= 1.22D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00461 0.00977 0.01563 0.02325 Eigenvalues --- 0.02994 0.03353 0.04230 0.04370 0.04857 Eigenvalues --- 0.05007 0.05317 0.05737 0.07454 0.08098 Eigenvalues --- 0.08139 0.09354 0.09642 0.10730 0.11206 Eigenvalues --- 0.12335 0.15122 0.15865 0.18688 0.19137 Eigenvalues --- 0.22066 0.26440 0.27694 0.28608 0.30237 Eigenvalues --- 0.31000 0.32466 0.32866 0.32977 0.33212 Eigenvalues --- 0.33532 0.34726 0.35719 0.36039 0.43957 Eigenvalues --- 0.48170 0.66118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.57068729D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98449 0.08582 -0.04797 -0.01989 -0.00245 Iteration 1 RMS(Cart)= 0.00167165 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09346 0.00002 -0.00018 0.00013 -0.00005 2.09341 R2 2.09804 0.00011 0.00010 0.00038 0.00048 2.09853 R3 2.83673 -0.00001 0.00034 -0.00035 -0.00001 2.83672 R4 2.90408 0.00022 0.00034 0.00043 0.00077 2.90484 R5 2.52685 -0.00029 -0.00003 -0.00047 -0.00049 2.52636 R6 2.05744 -0.00014 -0.00002 -0.00040 -0.00041 2.05703 R7 2.83670 -0.00006 -0.00026 -0.00015 -0.00040 2.83630 R8 2.05724 -0.00011 -0.00014 -0.00017 -0.00031 2.05693 R9 2.09396 -0.00013 -0.00020 -0.00022 -0.00043 2.09353 R10 2.09845 -0.00004 0.00013 -0.00012 0.00002 2.09847 R11 2.90495 -0.00011 -0.00008 -0.00007 -0.00015 2.90479 R12 2.08755 -0.00002 0.00005 -0.00001 0.00004 2.08759 R13 2.09233 -0.00009 0.00007 -0.00019 -0.00012 2.09220 R14 2.89999 -0.00003 0.00015 -0.00013 0.00001 2.90001 R15 2.08727 0.00007 -0.00011 0.00022 0.00011 2.08739 R16 2.09258 -0.00010 0.00002 -0.00018 -0.00016 2.09242 A1 1.84952 -0.00001 -0.00056 -0.00019 -0.00075 1.84877 A2 1.92011 0.00003 0.00023 0.00034 0.00059 1.92070 A3 1.91529 -0.00004 0.00004 -0.00044 -0.00038 1.91491 A4 1.89497 0.00003 -0.00016 0.00025 0.00010 1.89508 A5 1.91751 -0.00002 -0.00026 -0.00004 -0.00031 1.91721 A6 1.96291 0.00000 0.00064 0.00007 0.00067 1.96357 A7 2.15419 -0.00002 0.00013 -0.00032 -0.00022 2.15398 A8 2.00478 0.00012 0.00014 0.00049 0.00064 2.00542 A9 2.12409 -0.00009 -0.00027 -0.00017 -0.00042 2.12367 A10 2.15341 0.00006 0.00008 0.00018 0.00024 2.15365 A11 2.12402 -0.00009 0.00002 -0.00037 -0.00034 2.12368 A12 2.00566 0.00003 -0.00009 0.00016 0.00008 2.00574 A13 1.92066 -0.00002 0.00003 0.00000 0.00003 1.92069 A14 1.89557 0.00003 -0.00022 -0.00001 -0.00023 1.89534 A15 1.96206 0.00007 0.00013 0.00085 0.00096 1.96302 A16 1.84916 0.00001 0.00012 -0.00013 -0.00001 1.84916 A17 1.91488 0.00000 0.00007 -0.00004 0.00004 1.91492 A18 1.91802 -0.00009 -0.00013 -0.00074 -0.00086 1.91716 A19 1.92271 -0.00001 -0.00011 -0.00049 -0.00059 1.92212 A20 1.91176 -0.00001 -0.00015 0.00020 0.00005 1.91181 A21 1.93364 -0.00003 0.00055 0.00038 0.00090 1.93455 A22 1.85581 0.00001 -0.00019 0.00007 -0.00012 1.85568 A23 1.92486 0.00004 -0.00002 -0.00001 -0.00002 1.92484 A24 1.91347 0.00000 -0.00010 -0.00017 -0.00027 1.91320 A25 1.93444 -0.00006 0.00072 -0.00017 0.00051 1.93495 A26 1.92202 0.00007 -0.00014 -0.00010 -0.00021 1.92181 A27 1.91143 0.00001 -0.00036 0.00058 0.00022 1.91165 A28 1.92586 -0.00003 -0.00006 -0.00072 -0.00076 1.92510 A29 1.91308 0.00000 -0.00030 0.00008 -0.00022 1.91286 A30 1.85535 0.00001 0.00011 0.00036 0.00046 1.85581 D1 -2.41683 0.00000 0.00162 -0.00291 -0.00128 -2.41811 D2 0.74067 0.00001 0.00128 -0.00239 -0.00110 0.73956 D3 1.84963 -0.00002 0.00224 -0.00301 -0.00076 1.84886 D4 -1.27607 -0.00001 0.00190 -0.00249 -0.00058 -1.27665 D5 -0.27610 -0.00002 0.00228 -0.00317 -0.00088 -0.27698 D6 2.88139 -0.00001 0.00194 -0.00265 -0.00070 2.88069 D7 2.91604 0.00001 -0.00252 0.00198 -0.00054 2.91550 D8 -1.23112 -0.00001 -0.00219 0.00089 -0.00131 -1.23243 D9 0.80317 0.00004 -0.00236 0.00161 -0.00074 0.80243 D10 -1.34027 -0.00003 -0.00332 0.00148 -0.00184 -1.34211 D11 0.79576 -0.00006 -0.00300 0.00039 -0.00261 0.79315 D12 2.83005 0.00000 -0.00317 0.00111 -0.00205 2.82801 D13 0.77260 0.00000 -0.00329 0.00181 -0.00148 0.77112 D14 2.90862 -0.00003 -0.00296 0.00072 -0.00225 2.90638 D15 -1.34027 0.00003 -0.00313 0.00144 -0.00168 -1.34195 D16 0.02548 0.00000 0.00002 0.00132 0.00135 0.02683 D17 -3.13124 -0.00003 0.00036 -0.00131 -0.00095 -3.13219 D18 -3.13307 -0.00001 0.00039 0.00077 0.00117 -3.13190 D19 -0.00661 -0.00003 0.00073 -0.00186 -0.00113 -0.00774 D20 -2.42185 -0.00001 -0.00147 0.00126 -0.00021 -2.42206 D21 1.84439 -0.00003 -0.00150 0.00142 -0.00009 1.84430 D22 -0.28184 0.00003 -0.00127 0.00180 0.00053 -0.28131 D23 0.73394 0.00002 -0.00178 0.00373 0.00195 0.73589 D24 -1.28301 0.00000 -0.00182 0.00389 0.00207 -1.28093 D25 2.87395 0.00005 -0.00159 0.00427 0.00269 2.87664 D26 2.91256 0.00001 0.00047 -0.00293 -0.00246 2.91010 D27 -1.33518 0.00001 0.00008 -0.00301 -0.00292 -1.33810 D28 0.77788 -0.00002 0.00020 -0.00284 -0.00265 0.77523 D29 -1.22736 0.00003 0.00064 -0.00237 -0.00173 -1.22909 D30 0.80809 0.00003 0.00026 -0.00245 -0.00219 0.80589 D31 2.92114 0.00000 0.00038 -0.00229 -0.00191 2.91923 D32 0.79915 -0.00001 0.00076 -0.00297 -0.00221 0.79693 D33 2.83459 -0.00001 0.00037 -0.00305 -0.00267 2.83192 D34 -1.33554 -0.00004 0.00049 -0.00288 -0.00240 -1.33793 D35 -1.04067 0.00007 0.00215 0.00140 0.00356 -1.03710 D36 3.10873 0.00004 0.00187 0.00213 0.00401 3.11274 D37 1.07123 0.00005 0.00196 0.00206 0.00402 1.07525 D38 3.10909 0.00007 0.00194 0.00177 0.00371 3.11280 D39 0.97530 0.00004 0.00166 0.00249 0.00416 0.97946 D40 -1.06220 0.00004 0.00175 0.00243 0.00417 -1.05803 D41 1.07138 0.00004 0.00224 0.00178 0.00403 1.07541 D42 -1.06241 0.00001 0.00196 0.00251 0.00448 -1.05793 D43 -3.09991 0.00001 0.00205 0.00244 0.00449 -3.09542 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007444 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-1.515537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445146 0.110194 -0.328554 2 1 0 2.428163 0.226960 0.168666 3 1 0 1.656107 0.084542 -1.418521 4 6 0 0.576671 1.299446 -0.037329 5 6 0 -0.726293 1.207456 0.247462 6 6 0 -1.461305 -0.097806 0.341050 7 1 0 1.083897 2.261168 -0.089436 8 1 0 -1.331728 2.089995 0.445868 9 1 0 -2.456984 -0.008045 -0.136336 10 1 0 -1.655144 -0.319055 1.411847 11 6 0 -0.682109 -1.258099 -0.298800 12 1 0 -1.130767 -2.224311 -0.006368 13 1 0 -0.765892 -1.197044 -1.401081 14 6 0 0.796699 -1.213110 0.108820 15 1 0 1.341760 -2.066967 -0.331602 16 1 0 0.882646 -1.322121 1.207343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107784 0.000000 3 H 1.110492 1.770739 0.000000 4 C 1.501126 2.149577 2.132807 0.000000 5 C 2.500185 3.304266 3.116450 1.336893 0.000000 6 C 2.989831 3.906808 3.584354 2.499766 1.500903 7 H 2.194167 2.451871 2.613732 1.088533 2.121461 8 H 3.497195 4.205297 4.052770 2.121423 1.088482 9 H 3.908650 4.900298 4.309303 3.304906 2.149427 10 H 3.581207 4.303142 4.374729 3.114588 2.132790 11 C 2.529491 3.478177 2.919540 2.862504 2.525730 12 H 3.491281 4.324968 3.884796 3.915758 3.464831 13 H 2.783501 3.833260 2.740227 3.145594 2.915627 14 C 1.537177 2.176938 2.180655 2.526402 2.863192 15 H 2.179617 2.587015 2.430884 3.464779 3.915866 16 H 2.174146 2.422215 3.077679 2.918123 3.147827 6 7 8 9 10 6 C 0.000000 7 H 3.496874 0.000000 8 H 2.194141 2.480140 0.000000 9 H 1.107850 4.205873 2.450905 0.000000 10 H 1.110464 4.051389 2.615576 1.771029 0.000000 11 C 1.537151 3.943076 3.490884 2.176973 2.180576 12 H 2.179903 5.003115 4.342596 2.586035 2.432345 13 H 2.174154 4.135380 3.812613 2.423446 3.078018 14 C 2.529113 3.491762 3.943895 3.478324 2.916976 15 H 3.491021 4.342568 5.003232 4.325245 3.882814 16 H 2.782717 3.816032 4.138337 3.832153 2.736483 11 12 13 14 15 11 C 0.000000 12 H 1.104707 0.000000 13 H 1.107145 1.770208 0.000000 14 C 1.534617 2.179660 2.172959 0.000000 15 H 2.179768 2.498784 2.518481 1.104597 0.000000 16 H 2.172792 2.518108 3.088235 1.107259 1.770292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490615 -0.055908 -0.113714 2 1 0 -2.394030 -0.161077 0.518715 3 1 0 -1.859467 0.067401 -1.153875 4 6 0 -0.665202 -1.307801 -0.044185 5 6 0 0.668820 -1.306142 0.043375 6 6 0 1.490403 -0.052152 0.115644 7 1 0 -1.234156 -2.234861 -0.086087 8 1 0 1.240177 -2.231741 0.083501 9 1 0 2.396243 -0.154812 -0.513838 10 1 0 1.855073 0.072736 1.157060 11 6 0 0.699360 1.194099 -0.313241 12 1 0 1.246582 2.109491 -0.025172 13 1 0 0.614074 1.216871 -1.416861 14 6 0 -0.702135 1.193102 0.311947 15 1 0 -1.251755 2.106326 0.021993 16 1 0 -0.616519 1.218480 1.415600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116433 4.5413059 2.5452139 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 146.4441110219 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000093 0.000472 Ang= -0.06 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(RPM6) = -0.618464077721E-02 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9997 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 -0.000133390 0.000115097 -0.000001338 2 1 0.000006555 0.000000609 0.000037695 3 1 -0.000010313 -0.000038239 0.000004795 4 6 0.000201270 -0.000079866 -0.000033680 5 6 -0.000070121 -0.000017564 0.000049572 6 6 0.000005039 0.000019033 -0.000062811 7 1 -0.000031522 -0.000003477 -0.000012597 8 1 0.000016150 0.000018093 0.000008267 9 1 0.000006786 -0.000016465 -0.000001889 10 1 -0.000012452 -0.000027348 -0.000003900 11 6 -0.000003924 -0.000025263 -0.000033176 12 1 -0.000013685 0.000023497 0.000038347 13 1 0.000010976 -0.000000437 0.000041481 14 6 0.000016014 0.000057077 0.000103270 15 1 0.000013306 -0.000023830 -0.000046799 16 1 -0.000000688 -0.000000919 -0.000087234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201270 RMS 0.000051585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134036 RMS 0.000024150 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -1.75D-06 DEPred=-1.52D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D+00 4.8565D-02 Trust test= 1.15D+00 RLast= 1.62D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00346 0.01032 0.01609 0.02333 Eigenvalues --- 0.02991 0.03343 0.04287 0.04292 0.04838 Eigenvalues --- 0.04923 0.05272 0.05717 0.07461 0.08098 Eigenvalues --- 0.08181 0.09301 0.09638 0.10730 0.11084 Eigenvalues --- 0.12238 0.14821 0.15795 0.18629 0.19097 Eigenvalues --- 0.22046 0.26677 0.27793 0.28961 0.30156 Eigenvalues --- 0.31273 0.32465 0.32774 0.32879 0.33058 Eigenvalues --- 0.33382 0.34740 0.35713 0.36617 0.43861 Eigenvalues --- 0.51177 0.67224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.15683303D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25437 -0.24612 -0.01554 -0.00174 0.00903 Iteration 1 RMS(Cart)= 0.00109329 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09341 0.00002 0.00005 0.00005 0.00010 2.09350 R2 2.09853 -0.00001 0.00011 0.00000 0.00011 2.09864 R3 2.83672 -0.00013 -0.00008 -0.00021 -0.00029 2.83643 R4 2.90484 -0.00003 0.00013 -0.00021 -0.00008 2.90477 R5 2.52636 0.00007 -0.00016 0.00027 0.00012 2.52648 R6 2.05703 -0.00002 -0.00012 -0.00001 -0.00013 2.05690 R7 2.83630 0.00001 -0.00009 -0.00002 -0.00011 2.83619 R8 2.05693 0.00001 -0.00007 0.00006 -0.00002 2.05692 R9 2.09353 -0.00001 -0.00011 -0.00001 -0.00012 2.09342 R10 2.09847 0.00000 -0.00004 0.00009 0.00005 2.09852 R11 2.90479 -0.00004 -0.00006 0.00001 -0.00004 2.90475 R12 2.08759 0.00000 -0.00005 0.00007 0.00002 2.08761 R13 2.09220 -0.00004 -0.00005 -0.00009 -0.00014 2.09206 R14 2.90001 -0.00001 -0.00003 0.00006 0.00003 2.90004 R15 2.08739 0.00004 0.00001 0.00016 0.00018 2.08756 R16 2.09242 -0.00009 -0.00005 -0.00025 -0.00030 2.09212 A1 1.84877 0.00002 -0.00028 0.00046 0.00018 1.84895 A2 1.92070 -0.00002 0.00013 -0.00018 -0.00005 1.92065 A3 1.91491 -0.00002 -0.00020 -0.00006 -0.00027 1.91464 A4 1.89508 0.00002 0.00016 0.00008 0.00024 1.89532 A5 1.91721 -0.00004 -0.00007 -0.00035 -0.00042 1.91679 A6 1.96357 0.00003 0.00022 0.00008 0.00030 1.96388 A7 2.15398 -0.00001 -0.00005 -0.00003 -0.00007 2.15390 A8 2.00542 0.00003 0.00023 -0.00002 0.00021 2.00563 A9 2.12367 -0.00002 -0.00019 0.00005 -0.00014 2.12353 A10 2.15365 -0.00001 0.00004 0.00004 0.00008 2.15373 A11 2.12368 -0.00002 -0.00010 -0.00007 -0.00017 2.12351 A12 2.00574 0.00003 0.00006 0.00004 0.00009 2.00583 A13 1.92069 0.00002 0.00008 -0.00017 -0.00009 1.92060 A14 1.89534 0.00002 -0.00005 0.00021 0.00016 1.89551 A15 1.96302 -0.00001 0.00019 0.00030 0.00049 1.96351 A16 1.84916 0.00000 0.00002 -0.00012 -0.00009 1.84906 A17 1.91492 0.00000 0.00000 -0.00017 -0.00018 1.91474 A18 1.91716 -0.00002 -0.00026 -0.00007 -0.00033 1.91683 A19 1.92212 -0.00002 -0.00015 -0.00042 -0.00057 1.92155 A20 1.91181 0.00000 0.00003 0.00002 0.00004 1.91185 A21 1.93455 0.00000 0.00020 0.00039 0.00059 1.93513 A22 1.85568 0.00001 -0.00002 0.00018 0.00016 1.85585 A23 1.92484 0.00002 0.00000 -0.00009 -0.00009 1.92474 A24 1.91320 -0.00001 -0.00007 -0.00008 -0.00015 1.91305 A25 1.93495 0.00000 0.00014 0.00016 0.00029 1.93525 A26 1.92181 0.00000 -0.00014 -0.00020 -0.00034 1.92147 A27 1.91165 0.00000 0.00013 0.00000 0.00013 1.91178 A28 1.92510 -0.00001 -0.00027 -0.00015 -0.00042 1.92468 A29 1.91286 0.00001 0.00001 0.00012 0.00013 1.91299 A30 1.85581 0.00001 0.00014 0.00006 0.00020 1.85601 D1 -2.41811 0.00001 0.00006 -0.00012 -0.00006 -2.41817 D2 0.73956 0.00001 0.00015 -0.00002 0.00014 0.73970 D3 1.84886 -0.00002 0.00023 -0.00061 -0.00039 1.84848 D4 -1.27665 -0.00001 0.00032 -0.00051 -0.00019 -1.27684 D5 -0.27698 0.00000 0.00005 -0.00028 -0.00023 -0.27721 D6 2.88069 0.00000 0.00015 -0.00018 -0.00003 2.88066 D7 2.91550 0.00000 -0.00039 -0.00004 -0.00043 2.91506 D8 -1.23243 -0.00001 -0.00074 -0.00026 -0.00100 -1.23342 D9 0.80243 0.00000 -0.00058 -0.00029 -0.00087 0.80156 D10 -1.34211 -0.00001 -0.00088 0.00027 -0.00061 -1.34272 D11 0.79315 -0.00002 -0.00123 0.00006 -0.00117 0.79198 D12 2.82801 -0.00001 -0.00107 0.00003 -0.00105 2.82696 D13 0.77112 0.00001 -0.00057 0.00018 -0.00039 0.77073 D14 2.90638 0.00000 -0.00092 -0.00003 -0.00095 2.90543 D15 -1.34195 0.00001 -0.00076 -0.00007 -0.00083 -1.34278 D16 0.02683 -0.00001 0.00024 -0.00075 -0.00051 0.02632 D17 -3.13219 0.00000 -0.00005 -0.00027 -0.00032 -3.13252 D18 -3.13190 -0.00002 0.00014 -0.00086 -0.00072 -3.13262 D19 -0.00774 -0.00001 -0.00015 -0.00038 -0.00053 -0.00827 D20 -2.42206 0.00002 -0.00020 0.00189 0.00169 -2.42038 D21 1.84430 0.00000 -0.00025 0.00200 0.00175 1.84605 D22 -0.28131 0.00002 -0.00001 0.00175 0.00174 -0.27957 D23 0.73589 0.00001 0.00007 0.00144 0.00151 0.73740 D24 -1.28093 -0.00001 0.00002 0.00155 0.00158 -1.27935 D25 2.87664 0.00001 0.00026 0.00130 0.00156 2.87820 D26 2.91010 -0.00001 -0.00045 -0.00187 -0.00232 2.90778 D27 -1.33810 0.00000 -0.00054 -0.00189 -0.00243 -1.34053 D28 0.77523 -0.00002 -0.00047 -0.00173 -0.00221 0.77303 D29 -1.22909 0.00001 -0.00021 -0.00201 -0.00222 -1.23131 D30 0.80589 0.00001 -0.00030 -0.00202 -0.00233 0.80357 D31 2.91923 0.00000 -0.00024 -0.00187 -0.00211 2.91712 D32 0.79693 -0.00001 -0.00033 -0.00229 -0.00262 0.79431 D33 2.83192 -0.00001 -0.00042 -0.00231 -0.00273 2.82919 D34 -1.33793 -0.00002 -0.00036 -0.00215 -0.00251 -1.34044 D35 -1.03710 0.00000 0.00088 0.00085 0.00172 -1.03538 D36 3.11274 0.00001 0.00115 0.00109 0.00224 3.11498 D37 1.07525 0.00000 0.00113 0.00103 0.00216 1.07741 D38 3.11280 0.00002 0.00093 0.00118 0.00211 3.11491 D39 0.97946 0.00002 0.00120 0.00142 0.00263 0.98208 D40 -1.05803 0.00002 0.00119 0.00136 0.00255 -1.05549 D41 1.07541 0.00000 0.00100 0.00106 0.00206 1.07747 D42 -1.05793 0.00000 0.00127 0.00130 0.00257 -1.05536 D43 -3.09542 0.00000 0.00125 0.00124 0.00249 -3.09293 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004866 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-3.212677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445070 0.110475 -0.328536 2 1 0 2.428162 0.227035 0.168699 3 1 0 1.655837 0.084708 -1.418599 4 6 0 0.576839 1.299621 -0.036935 5 6 0 -0.726189 1.207604 0.247847 6 6 0 -1.461492 -0.097503 0.340387 7 1 0 1.083918 2.261355 -0.088865 8 1 0 -1.331349 2.090192 0.446827 9 1 0 -2.456406 -0.007511 -0.138407 10 1 0 -1.657033 -0.318851 1.410882 11 6 0 -0.682094 -1.258377 -0.298104 12 1 0 -1.130700 -2.224054 -0.003792 13 1 0 -0.766376 -1.199023 -1.400363 14 6 0 0.796991 -1.213062 0.108534 15 1 0 1.341806 -2.066476 -0.333284 16 1 0 0.883880 -1.322930 1.206738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107835 0.000000 3 H 1.110551 1.770948 0.000000 4 C 1.500975 2.149448 2.132896 0.000000 5 C 2.500055 3.304196 3.116406 1.336955 0.000000 6 C 2.989786 3.906944 3.583988 2.499824 1.500846 7 H 2.194118 2.451895 2.614015 1.088465 2.121380 8 H 3.496994 4.205073 4.052784 2.121369 1.088473 9 H 3.907888 4.899830 4.307892 3.304461 2.149267 10 H 3.582309 4.304629 4.375377 3.115415 2.132882 11 C 2.529725 3.478224 2.919812 2.862949 2.526078 12 H 3.491429 4.324707 3.885466 3.915747 3.464568 13 H 2.784618 3.834146 2.741426 3.147441 2.917202 14 C 1.537137 2.176745 2.180358 2.526501 2.863409 15 H 2.179404 2.586957 2.429839 3.464622 3.915854 16 H 2.174087 2.421719 3.077297 2.918694 3.148872 6 7 8 9 10 6 C 0.000000 7 H 3.496795 0.000000 8 H 2.194146 2.479875 0.000000 9 H 1.107789 4.205246 2.451246 0.000000 10 H 1.110491 4.052100 2.615141 1.770940 0.000000 11 C 1.537127 3.943487 3.491327 2.176776 2.180332 12 H 2.179473 5.003065 4.342354 2.586248 2.430664 13 H 2.174108 4.137370 3.814478 2.422485 3.077511 14 C 2.529619 3.491829 3.944079 3.478351 2.918554 15 H 3.491299 4.342392 5.003221 4.324781 3.884500 16 H 2.784422 3.816504 4.139337 3.833700 2.739724 11 12 13 14 15 11 C 0.000000 12 H 1.104717 0.000000 13 H 1.107069 1.770263 0.000000 14 C 1.534633 2.179613 2.172806 0.000000 15 H 2.179548 2.499336 2.517055 1.104691 0.000000 16 H 2.172784 2.517130 3.087989 1.107101 1.770374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490528 -0.055826 -0.113905 2 1 0 -2.394069 -0.160681 0.518486 3 1 0 -1.859093 0.067772 -1.154197 4 6 0 -0.665532 -1.307793 -0.044026 5 6 0 0.668547 -1.306368 0.043618 6 6 0 1.490481 -0.052626 0.114989 7 1 0 -1.234487 -2.234773 -0.085915 8 1 0 1.239538 -2.232158 0.084297 9 1 0 2.395369 -0.155469 -0.515723 10 1 0 1.856736 0.072121 1.155895 11 6 0 0.699744 1.194299 -0.312415 12 1 0 1.247311 2.108877 -0.022389 13 1 0 0.615148 1.218865 -1.415974 14 6 0 -0.702239 1.193268 0.311719 15 1 0 -1.251658 2.106283 0.020372 16 1 0 -0.617625 1.219445 1.415271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111696 4.5413009 2.5447425 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 146.4415306856 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000029 0.000088 Ang= -0.01 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(RPM6) = -0.618502129279E-02 A.U. after 8 cycles NFock= 7 Conv=0.98D-08 -V/T= 0.9997 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 -0.000056783 0.000057525 -0.000038104 2 1 0.000002969 0.000010423 0.000013683 3 1 -0.000004701 -0.000000456 0.000026993 4 6 0.000055267 -0.000076414 -0.000023139 5 6 0.000015944 -0.000011870 0.000018455 6 6 0.000028580 0.000006572 0.000006396 7 1 -0.000001168 0.000020388 0.000000172 8 1 0.000000066 0.000015402 0.000006773 9 1 -0.000031906 -0.000004100 -0.000017725 10 1 -0.000005339 0.000001105 -0.000000230 11 6 0.000007633 -0.000015979 -0.000020796 12 1 0.000002419 -0.000006649 0.000013478 13 1 0.000004933 0.000005236 0.000006644 14 6 -0.000022052 0.000018476 0.000037718 15 1 0.000007927 -0.000017462 -0.000007194 16 1 -0.000003789 -0.000002196 -0.000023124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076414 RMS 0.000023489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080653 RMS 0.000011864 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -3.81D-07 DEPred=-3.21D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.12D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00320 0.01048 0.01638 0.02321 Eigenvalues --- 0.02988 0.03347 0.04228 0.04233 0.04755 Eigenvalues --- 0.04878 0.05264 0.05715 0.07436 0.08123 Eigenvalues --- 0.08204 0.09279 0.09625 0.10738 0.11037 Eigenvalues --- 0.12324 0.14492 0.15757 0.18657 0.19064 Eigenvalues --- 0.22032 0.26575 0.27951 0.28907 0.30471 Eigenvalues --- 0.31552 0.32062 0.32753 0.32870 0.33084 Eigenvalues --- 0.33328 0.34733 0.36050 0.36771 0.44290 Eigenvalues --- 0.48368 0.68231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.38959973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28685 -0.26684 -0.03270 0.00167 0.01103 Iteration 1 RMS(Cart)= 0.00059554 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09350 0.00001 0.00005 0.00005 0.00009 2.09360 R2 2.09864 -0.00003 0.00001 -0.00008 -0.00008 2.09856 R3 2.83643 -0.00008 -0.00015 -0.00008 -0.00023 2.83620 R4 2.90477 0.00001 -0.00002 0.00006 0.00005 2.90481 R5 2.52648 0.00000 0.00004 -0.00003 0.00000 2.52648 R6 2.05690 0.00002 -0.00003 0.00007 0.00004 2.05694 R7 2.83619 0.00001 0.00000 -0.00003 -0.00004 2.83615 R8 2.05692 0.00001 0.00003 0.00002 0.00004 2.05696 R9 2.09342 0.00004 0.00002 0.00009 0.00011 2.09353 R10 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09852 R11 2.90475 0.00000 0.00002 0.00005 0.00006 2.90481 R12 2.08761 0.00001 0.00002 0.00000 0.00002 2.08763 R13 2.09206 -0.00001 -0.00006 0.00001 -0.00005 2.09200 R14 2.90004 -0.00002 0.00000 -0.00003 -0.00003 2.90001 R15 2.08756 0.00002 0.00010 0.00000 0.00010 2.08767 R16 2.09212 -0.00002 -0.00010 -0.00002 -0.00012 2.09199 A1 1.84895 0.00000 0.00021 -0.00013 0.00008 1.84903 A2 1.92065 -0.00002 -0.00009 0.00001 -0.00008 1.92057 A3 1.91464 0.00000 -0.00007 -0.00001 -0.00008 1.91457 A4 1.89532 0.00000 0.00004 0.00012 0.00016 1.89547 A5 1.91679 0.00000 -0.00007 0.00007 0.00000 1.91679 A6 1.96388 0.00001 -0.00002 -0.00006 -0.00007 1.96381 A7 2.15390 0.00000 -0.00004 -0.00002 -0.00006 2.15385 A8 2.00563 0.00001 0.00001 0.00016 0.00017 2.00580 A9 2.12353 -0.00001 0.00003 -0.00014 -0.00011 2.12343 A10 2.15373 0.00000 0.00002 0.00007 0.00009 2.15382 A11 2.12351 -0.00001 -0.00007 -0.00004 -0.00011 2.12340 A12 2.00583 0.00001 0.00004 -0.00002 0.00002 2.00585 A13 1.92060 0.00001 -0.00005 0.00000 -0.00004 1.92056 A14 1.89551 0.00000 0.00009 -0.00007 0.00002 1.89553 A15 1.96351 -0.00001 0.00014 0.00006 0.00020 1.96371 A16 1.84906 0.00000 -0.00007 0.00002 -0.00005 1.84902 A17 1.91474 0.00000 -0.00008 -0.00005 -0.00013 1.91462 A18 1.91683 0.00000 -0.00005 0.00003 -0.00002 1.91681 A19 1.92155 0.00000 -0.00014 0.00006 -0.00008 1.92147 A20 1.91185 0.00000 0.00002 -0.00003 0.00000 1.91185 A21 1.93513 -0.00001 0.00006 0.00000 0.00006 1.93520 A22 1.85585 0.00000 0.00009 0.00005 0.00014 1.85599 A23 1.92474 0.00000 -0.00001 -0.00006 -0.00007 1.92467 A24 1.91305 0.00000 -0.00003 -0.00001 -0.00004 1.91301 A25 1.93525 0.00000 -0.00003 0.00000 -0.00002 1.93522 A26 1.92147 0.00000 -0.00001 0.00002 0.00001 1.92148 A27 1.91178 0.00000 0.00008 0.00000 0.00008 1.91186 A28 1.92468 0.00000 -0.00008 0.00000 -0.00008 1.92460 A29 1.91299 0.00000 0.00003 -0.00001 0.00002 1.91301 A30 1.85601 0.00000 0.00001 -0.00001 0.00000 1.85601 D1 -2.41817 0.00000 -0.00031 -0.00008 -0.00039 -2.41856 D2 0.73970 0.00000 -0.00023 -0.00027 -0.00049 0.73920 D3 1.84848 0.00000 -0.00054 0.00000 -0.00054 1.84794 D4 -1.27684 0.00000 -0.00046 -0.00018 -0.00064 -1.27748 D5 -0.27721 0.00000 -0.00047 -0.00013 -0.00060 -0.27781 D6 2.88066 0.00000 -0.00039 -0.00031 -0.00070 2.87996 D7 2.91506 0.00000 0.00027 0.00023 0.00050 2.91556 D8 -1.23342 0.00000 0.00013 0.00025 0.00038 -1.23304 D9 0.80156 0.00000 0.00019 0.00025 0.00044 0.80200 D10 -1.34272 0.00000 0.00045 0.00010 0.00055 -1.34217 D11 0.79198 0.00000 0.00032 0.00012 0.00044 0.79242 D12 2.82696 0.00000 0.00037 0.00012 0.00049 2.82746 D13 0.77073 0.00001 0.00044 0.00026 0.00070 0.77143 D14 2.90543 0.00001 0.00031 0.00028 0.00059 2.90601 D15 -1.34278 0.00001 0.00036 0.00028 0.00064 -1.34213 D16 0.02632 -0.00001 -0.00013 -0.00027 -0.00040 0.02593 D17 -3.13252 0.00000 -0.00037 0.00005 -0.00032 -3.13283 D18 -3.13262 0.00000 -0.00021 -0.00007 -0.00028 -3.13290 D19 -0.00827 0.00000 -0.00046 0.00025 -0.00020 -0.00847 D20 -2.42038 0.00001 0.00074 0.00054 0.00128 -2.41910 D21 1.84605 0.00000 0.00080 0.00055 0.00134 1.84740 D22 -0.27957 0.00001 0.00071 0.00052 0.00123 -0.27835 D23 0.73740 0.00000 0.00097 0.00023 0.00121 0.73861 D24 -1.27935 0.00000 0.00103 0.00024 0.00127 -1.27808 D25 2.87820 0.00000 0.00094 0.00022 0.00115 2.87936 D26 2.90778 -0.00001 -0.00075 -0.00043 -0.00118 2.90660 D27 -1.34053 0.00000 -0.00071 -0.00035 -0.00106 -1.34159 D28 0.77303 -0.00001 -0.00069 -0.00038 -0.00107 0.77196 D29 -1.23131 0.00000 -0.00077 -0.00042 -0.00119 -1.23249 D30 0.80357 0.00001 -0.00072 -0.00034 -0.00106 0.80250 D31 2.91712 0.00000 -0.00070 -0.00037 -0.00108 2.91605 D32 0.79431 -0.00001 -0.00093 -0.00040 -0.00132 0.79299 D33 2.82919 0.00000 -0.00088 -0.00032 -0.00120 2.82798 D34 -1.34044 0.00000 -0.00086 -0.00035 -0.00122 -1.34166 D35 -1.03538 0.00000 0.00016 0.00002 0.00018 -1.03520 D36 3.11498 0.00000 0.00026 -0.00001 0.00024 3.11522 D37 1.07741 0.00000 0.00027 0.00001 0.00028 1.07769 D38 3.11491 0.00000 0.00030 -0.00001 0.00029 3.11520 D39 0.98208 0.00000 0.00039 -0.00004 0.00036 0.98244 D40 -1.05549 0.00001 0.00041 -0.00002 0.00039 -1.05510 D41 1.07747 0.00000 0.00022 -0.00003 0.00019 1.07766 D42 -1.05536 0.00000 0.00031 -0.00005 0.00025 -1.05511 D43 -3.09293 0.00000 0.00032 -0.00004 0.00029 -3.09264 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-4.837785D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444949 0.110563 -0.328906 2 1 0 2.428315 0.227103 0.167899 3 1 0 1.655126 0.084699 -1.419040 4 6 0 0.576978 1.299606 -0.036737 5 6 0 -0.726001 1.207557 0.248261 6 6 0 -1.461567 -0.097436 0.340008 7 1 0 1.084032 2.261396 -0.088286 8 1 0 -1.330929 2.090172 0.447955 9 1 0 -2.456086 -0.007198 -0.139695 10 1 0 -1.658159 -0.318855 1.410292 11 6 0 -0.682017 -1.258561 -0.297919 12 1 0 -1.130506 -2.224113 -0.002982 13 1 0 -0.766302 -1.199759 -1.400180 14 6 0 0.797066 -1.212947 0.108631 15 1 0 1.341925 -2.066470 -0.333059 16 1 0 0.884039 -1.322553 1.206788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107883 0.000000 3 H 1.110511 1.771009 0.000000 4 C 1.500853 2.149323 2.132877 0.000000 5 C 2.499909 3.304158 3.116163 1.336956 0.000000 6 C 2.989740 3.907190 3.583462 2.499866 1.500827 7 H 2.194138 2.451749 2.614395 1.088486 2.121335 8 H 3.496836 4.204922 4.052668 2.121327 1.088496 9 H 3.907396 4.899682 4.306650 3.304212 2.149264 10 H 3.583084 4.305912 4.375595 3.115950 2.132877 11 C 2.529712 3.478268 2.919503 2.863128 2.526259 12 H 3.491405 4.324682 3.885303 3.915768 3.464550 13 H 2.784637 3.834108 2.741077 3.148047 2.917902 14 C 1.537162 2.176747 2.180350 2.526359 2.863227 15 H 2.179472 2.586828 2.430015 3.464594 3.915801 16 H 2.174119 2.421882 3.077320 2.918279 3.148405 6 7 8 9 10 6 C 0.000000 7 H 3.496799 0.000000 8 H 2.194162 2.479699 0.000000 9 H 1.107847 4.204950 2.451586 0.000000 10 H 1.110487 4.052535 2.614686 1.770953 0.000000 11 C 1.537160 3.943726 3.491623 2.176756 2.180341 12 H 2.179449 5.003124 4.342415 2.586612 2.430179 13 H 2.174112 4.138163 3.815501 2.422064 3.077361 14 C 2.529688 3.491730 3.943868 3.478289 2.919221 15 H 3.491372 4.342446 5.003179 4.324682 3.885091 16 H 2.784615 3.816006 4.138671 3.834007 2.740729 11 12 13 14 15 11 C 0.000000 12 H 1.104727 0.000000 13 H 1.107041 1.770341 0.000000 14 C 1.534618 2.179553 2.172741 0.000000 15 H 2.179516 2.499344 2.516854 1.104745 0.000000 16 H 2.172733 2.516892 3.087876 1.107035 1.770367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490491 -0.054619 -0.114276 2 1 0 -2.394434 -0.158717 0.517750 3 1 0 -1.858406 0.069478 -1.154696 4 6 0 -0.666713 -1.307218 -0.043958 5 6 0 0.667355 -1.306910 0.043870 6 6 0 1.490481 -0.053932 0.114528 7 1 0 -1.236373 -2.233802 -0.085567 8 1 0 1.237442 -2.233258 0.085163 9 1 0 2.394723 -0.157617 -0.517074 10 1 0 1.857883 0.070419 1.155073 11 6 0 0.700732 1.193919 -0.312113 12 1 0 1.249048 2.107835 -0.021374 13 1 0 0.616161 1.219232 -1.415629 14 6 0 -0.701264 1.193706 0.311954 15 1 0 -1.249939 2.107318 0.020869 16 1 0 -0.616700 1.219434 1.415454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111219 4.5414021 2.5447328 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 146.4416153446 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000007 0.000420 Ang= -0.05 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(RPM6) = -0.618508067117E-02 A.U. after 8 cycles NFock= 7 Conv=0.66D-08 -V/T= 0.9997 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 0.000000334 -0.000002573 -0.000008317 2 1 -0.000005530 0.000003818 -0.000002703 3 1 0.000000870 0.000001496 0.000011587 4 6 0.000011108 -0.000018092 -0.000010738 5 6 0.000002745 0.000001498 0.000008734 6 6 0.000005166 -0.000008970 0.000002620 7 1 0.000004154 0.000009822 0.000001472 8 1 -0.000003868 0.000003851 0.000001797 9 1 -0.000011431 0.000000312 -0.000006084 10 1 -0.000001766 0.000001586 0.000001088 11 6 0.000000329 0.000005467 0.000000966 12 1 -0.000000228 -0.000004885 0.000001977 13 1 -0.000001312 0.000001440 -0.000003997 14 6 -0.000004752 0.000000978 -0.000006774 15 1 0.000001840 0.000003545 0.000003146 16 1 0.000002341 0.000000707 0.000005226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018092 RMS 0.000005705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012922 RMS 0.000003319 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -5.94D-08 DEPred=-4.84D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.23D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00119 0.00312 0.00960 0.01652 0.02351 Eigenvalues --- 0.03002 0.03359 0.04224 0.04263 0.04697 Eigenvalues --- 0.04878 0.05287 0.05717 0.07456 0.08122 Eigenvalues --- 0.08284 0.09316 0.09639 0.10757 0.11112 Eigenvalues --- 0.12335 0.14394 0.15830 0.18686 0.19182 Eigenvalues --- 0.22040 0.26674 0.28056 0.28958 0.30023 Eigenvalues --- 0.31158 0.32163 0.32869 0.32986 0.33274 Eigenvalues --- 0.33466 0.34814 0.35672 0.36933 0.43883 Eigenvalues --- 0.46769 0.69163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.92130072D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22441 -0.24366 -0.00424 0.02549 -0.00200 Iteration 1 RMS(Cart)= 0.00017366 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 -0.00001 0.00002 -0.00003 -0.00001 2.09359 R2 2.09856 -0.00001 -0.00003 -0.00002 -0.00004 2.09852 R3 2.83620 -0.00001 -0.00004 0.00001 -0.00003 2.83617 R4 2.90481 0.00000 -0.00001 0.00000 -0.00001 2.90480 R5 2.52648 0.00001 0.00001 0.00000 0.00001 2.52649 R6 2.05694 0.00001 0.00002 0.00001 0.00003 2.05698 R7 2.83615 0.00001 0.00001 0.00001 0.00002 2.83617 R8 2.05696 0.00001 0.00002 0.00000 0.00002 2.05698 R9 2.09353 0.00001 0.00003 0.00001 0.00005 2.09358 R10 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R11 2.90481 0.00000 0.00002 -0.00002 -0.00001 2.90481 R12 2.08763 0.00000 0.00000 0.00001 0.00002 2.08765 R13 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R14 2.90001 0.00000 -0.00001 0.00002 0.00001 2.90002 R15 2.08767 0.00000 0.00001 -0.00002 0.00000 2.08766 R16 2.09199 0.00001 -0.00002 0.00003 0.00001 2.09200 A1 1.84903 0.00000 0.00003 -0.00002 0.00000 1.84903 A2 1.92057 0.00000 -0.00002 -0.00002 -0.00004 1.92054 A3 1.91457 0.00000 0.00000 0.00001 0.00002 1.91458 A4 1.89547 0.00000 0.00003 0.00002 0.00005 1.89552 A5 1.91679 0.00000 0.00001 0.00002 0.00004 1.91683 A6 1.96381 0.00000 -0.00005 -0.00002 -0.00006 1.96374 A7 2.15385 0.00000 -0.00001 0.00000 -0.00001 2.15384 A8 2.00580 0.00000 0.00002 0.00001 0.00003 2.00582 A9 2.12343 0.00000 -0.00001 -0.00001 -0.00002 2.12341 A10 2.15382 0.00000 0.00001 0.00001 0.00003 2.15384 A11 2.12340 0.00000 -0.00001 0.00001 0.00000 2.12339 A12 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A13 1.92056 0.00000 -0.00001 -0.00001 -0.00002 1.92054 A14 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A15 1.96371 0.00000 0.00002 0.00000 0.00002 1.96374 A16 1.84902 0.00000 -0.00001 0.00000 -0.00001 1.84901 A17 1.91462 0.00000 -0.00002 0.00000 -0.00002 1.91460 A18 1.91681 0.00000 0.00002 0.00000 0.00002 1.91683 A19 1.92147 0.00000 0.00001 -0.00001 0.00000 1.92147 A20 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91183 A21 1.93520 0.00000 -0.00002 0.00002 0.00001 1.93520 A22 1.85599 0.00000 0.00003 -0.00001 0.00002 1.85601 A23 1.92467 0.00000 -0.00002 0.00000 -0.00002 1.92465 A24 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A25 1.93522 0.00000 -0.00003 0.00002 -0.00002 1.93521 A26 1.92148 0.00000 0.00001 -0.00002 -0.00001 1.92147 A27 1.91186 0.00000 0.00001 -0.00003 -0.00002 1.91185 A28 1.92460 0.00000 0.00001 0.00003 0.00004 1.92464 A29 1.91301 0.00000 0.00001 0.00001 0.00002 1.91303 A30 1.85601 0.00000 -0.00001 -0.00001 -0.00002 1.85600 D1 -2.41856 0.00000 -0.00012 0.00002 -0.00010 -2.41866 D2 0.73920 0.00000 -0.00015 -0.00006 -0.00021 0.73899 D3 1.84794 0.00000 -0.00016 0.00004 -0.00011 1.84783 D4 -1.27748 0.00000 -0.00018 -0.00004 -0.00022 -1.27770 D5 -0.27781 0.00000 -0.00016 0.00001 -0.00015 -0.27796 D6 2.87996 0.00000 -0.00019 -0.00007 -0.00026 2.87970 D7 2.91556 0.00000 0.00020 -0.00002 0.00017 2.91573 D8 -1.23304 0.00000 0.00019 0.00001 0.00020 -1.23284 D9 0.80200 0.00000 0.00020 -0.00003 0.00017 0.80217 D10 -1.34217 0.00000 0.00024 -0.00003 0.00021 -1.34196 D11 0.79242 0.00000 0.00023 0.00000 0.00023 0.79265 D12 2.82746 0.00000 0.00024 -0.00003 0.00020 2.82766 D13 0.77143 0.00000 0.00025 0.00000 0.00025 0.77168 D14 2.90601 0.00000 0.00025 0.00003 0.00028 2.90629 D15 -1.34213 0.00000 0.00025 0.00000 0.00025 -1.34189 D16 0.02593 0.00000 -0.00010 -0.00007 -0.00017 0.02576 D17 -3.13283 0.00000 -0.00002 -0.00009 -0.00012 -3.13295 D18 -3.13290 0.00000 -0.00007 0.00002 -0.00005 -3.13295 D19 -0.00847 0.00000 0.00001 -0.00001 0.00000 -0.00848 D20 -2.41910 0.00000 0.00028 0.00010 0.00039 -2.41871 D21 1.84740 0.00000 0.00030 0.00011 0.00041 1.84780 D22 -0.27835 0.00000 0.00026 0.00010 0.00036 -0.27799 D23 0.73861 0.00000 0.00021 0.00013 0.00034 0.73895 D24 -1.27808 0.00000 0.00023 0.00014 0.00036 -1.27772 D25 2.87936 0.00000 0.00019 0.00013 0.00032 2.87967 D26 2.90660 0.00000 -0.00019 -0.00008 -0.00027 2.90634 D27 -1.34159 0.00000 -0.00015 -0.00010 -0.00025 -1.34184 D28 0.77196 0.00000 -0.00016 -0.00009 -0.00025 0.77171 D29 -1.23249 0.00000 -0.00021 -0.00009 -0.00030 -1.23279 D30 0.80250 0.00000 -0.00017 -0.00011 -0.00028 0.80222 D31 2.91605 0.00000 -0.00018 -0.00009 -0.00028 2.91577 D32 0.79299 0.00000 -0.00022 -0.00008 -0.00030 0.79269 D33 2.82798 0.00000 -0.00018 -0.00011 -0.00029 2.82769 D34 -1.34166 0.00000 -0.00019 -0.00009 -0.00028 -1.34194 D35 -1.03520 0.00000 -0.00009 0.00003 -0.00006 -1.03526 D36 3.11522 0.00000 -0.00009 0.00002 -0.00007 3.11515 D37 1.07769 0.00000 -0.00009 0.00001 -0.00008 1.07760 D38 3.11520 0.00000 -0.00008 0.00002 -0.00005 3.11515 D39 0.98244 0.00000 -0.00007 0.00002 -0.00006 0.98238 D40 -1.05510 0.00000 -0.00008 0.00000 -0.00007 -1.05517 D41 1.07766 0.00000 -0.00010 0.00003 -0.00007 1.07758 D42 -1.05511 0.00000 -0.00010 0.00002 -0.00008 -1.05519 D43 -3.09264 0.00000 -0.00010 0.00001 -0.00009 -3.09274 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.018105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.337 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0885 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1078 -DE/DX = 0.0 ! ! R10 R(6,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0407 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6025 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8241 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5177 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.4063 -DE/DX = 0.0 ! ! A8 A(1,4,7) 114.9237 -DE/DX = 0.0 ! ! A9 A(5,4,7) 121.6633 -DE/DX = 0.0 ! ! A10 A(4,5,6) 123.4047 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.6617 -DE/DX = 0.0 ! ! A12 A(6,5,8) 114.927 -DE/DX = 0.0 ! ! A13 A(5,6,9) 110.04 -DE/DX = 0.0 ! ! A14 A(5,6,10) 108.6057 -DE/DX = 0.0 ! ! A15 A(5,6,11) 112.5125 -DE/DX = 0.0 ! ! A16 A(9,6,10) 105.9409 -DE/DX = 0.0 ! ! A17 A(9,6,11) 109.6995 -DE/DX = 0.0 ! ! A18 A(10,6,11) 109.8249 -DE/DX = 0.0 ! ! A19 A(6,11,12) 110.0919 -DE/DX = 0.0 ! ! A20 A(6,11,13) 109.5408 -DE/DX = 0.0 ! ! A21 A(6,11,14) 110.8786 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3403 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2754 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6076 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8801 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0925 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5416 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2715 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6073 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3416 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -138.5735 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) 42.3532 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 105.8792 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) -73.1941 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -15.9171 -DE/DX = 0.0 ! ! D6 D(14,1,4,7) 165.0096 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0494 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6479 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9511 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.9005 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.4022 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 162.0013 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.1997 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5024 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8985 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) 1.4855 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -179.4982 -DE/DX = 0.0 ! ! D18 D(7,4,5,6) -179.5019 -DE/DX = 0.0 ! ! D19 D(7,4,5,8) -0.4856 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -138.6041 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 105.848 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -15.9482 -DE/DX = 0.0 ! ! D23 D(8,5,6,9) 42.3191 -DE/DX = 0.0 ! ! D24 D(8,5,6,10) -73.2288 -DE/DX = 0.0 ! ! D25 D(8,5,6,11) 164.9751 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 166.5362 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) -76.8672 -DE/DX = 0.0 ! ! D28 D(5,6,11,14) 44.2299 -DE/DX = 0.0 ! ! D29 D(9,6,11,12) -70.6166 -DE/DX = 0.0 ! ! D30 D(9,6,11,13) 45.98 -DE/DX = 0.0 ! ! D31 D(9,6,11,14) 167.0771 -DE/DX = 0.0 ! ! D32 D(10,6,11,12) 45.4348 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) 162.0314 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -76.8715 -DE/DX = 0.0 ! ! D35 D(6,11,14,1) -59.3126 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) 178.4889 -DE/DX = 0.0 ! ! D37 D(6,11,14,16) 61.7468 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.488 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2896 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4525 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7451 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4534 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444949 0.110563 -0.328906 2 1 0 2.428315 0.227103 0.167899 3 1 0 1.655126 0.084699 -1.419040 4 6 0 0.576978 1.299606 -0.036737 5 6 0 -0.726001 1.207557 0.248261 6 6 0 -1.461567 -0.097436 0.340008 7 1 0 1.084032 2.261396 -0.088286 8 1 0 -1.330929 2.090172 0.447955 9 1 0 -2.456086 -0.007198 -0.139695 10 1 0 -1.658159 -0.318855 1.410292 11 6 0 -0.682017 -1.258561 -0.297919 12 1 0 -1.130506 -2.224113 -0.002982 13 1 0 -0.766302 -1.199759 -1.400180 14 6 0 0.797066 -1.212947 0.108631 15 1 0 1.341925 -2.066470 -0.333059 16 1 0 0.884039 -1.322553 1.206788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107883 0.000000 3 H 1.110511 1.771009 0.000000 4 C 1.500853 2.149323 2.132877 0.000000 5 C 2.499909 3.304158 3.116163 1.336956 0.000000 6 C 2.989740 3.907190 3.583462 2.499866 1.500827 7 H 2.194138 2.451749 2.614395 1.088486 2.121335 8 H 3.496836 4.204922 4.052668 2.121327 1.088496 9 H 3.907396 4.899682 4.306650 3.304212 2.149264 10 H 3.583084 4.305912 4.375595 3.115950 2.132877 11 C 2.529712 3.478268 2.919503 2.863128 2.526259 12 H 3.491405 4.324682 3.885303 3.915768 3.464550 13 H 2.784637 3.834108 2.741077 3.148047 2.917902 14 C 1.537162 2.176747 2.180350 2.526359 2.863227 15 H 2.179472 2.586828 2.430015 3.464594 3.915801 16 H 2.174119 2.421882 3.077320 2.918279 3.148405 6 7 8 9 10 6 C 0.000000 7 H 3.496799 0.000000 8 H 2.194162 2.479699 0.000000 9 H 1.107847 4.204950 2.451586 0.000000 10 H 1.110487 4.052535 2.614686 1.770953 0.000000 11 C 1.537160 3.943726 3.491623 2.176756 2.180341 12 H 2.179449 5.003124 4.342415 2.586612 2.430179 13 H 2.174112 4.138163 3.815501 2.422064 3.077361 14 C 2.529688 3.491730 3.943868 3.478289 2.919221 15 H 3.491372 4.342446 5.003179 4.324682 3.885091 16 H 2.784615 3.816006 4.138671 3.834007 2.740729 11 12 13 14 15 11 C 0.000000 12 H 1.104727 0.000000 13 H 1.107041 1.770341 0.000000 14 C 1.534618 2.179553 2.172741 0.000000 15 H 2.179516 2.499344 2.516854 1.104745 0.000000 16 H 2.172733 2.516892 3.087876 1.107035 1.770367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490491 -0.054619 -0.114276 2 1 0 -2.394434 -0.158717 0.517750 3 1 0 -1.858406 0.069478 -1.154696 4 6 0 -0.666713 -1.307218 -0.043958 5 6 0 0.667355 -1.306910 0.043870 6 6 0 1.490481 -0.053932 0.114528 7 1 0 -1.236373 -2.233802 -0.085567 8 1 0 1.237442 -2.233258 0.085163 9 1 0 2.394723 -0.157617 -0.517074 10 1 0 1.857883 0.070419 1.155073 11 6 0 0.700732 1.193919 -0.312113 12 1 0 1.249048 2.107835 -0.021374 13 1 0 0.616161 1.219232 -1.415629 14 6 0 -0.701264 1.193706 0.311954 15 1 0 -1.249939 2.107318 0.020869 16 1 0 -0.616700 1.219434 1.415454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111219 4.5414021 2.5447328 ********************************************************************** 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 -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256191 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867463 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156640 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156643 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256194 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.867556 0.000000 0.000000 0.000000 14 C 0.000000 4.245268 0.000000 0.000000 15 H 0.000000 0.000000 0.877962 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256191 2 H 0.132537 3 H 0.139059 4 C -0.156640 5 C -0.156643 6 C -0.256194 7 H 0.132025 8 H 0.132027 9 H 0.132530 10 H 0.139066 11 C -0.245267 12 H 0.122036 13 H 0.132444 14 C -0.245268 15 H 0.122038 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.024615 5 C -0.024616 6 C 0.015402 11 C 0.009214 14 C 0.009209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464416153446D+02 E-N=-2.509580795279D+02 KE=-2.116775570041D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|AOZ15|22-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.4449492473,0.1105625058,-0.3289059114|H,2.428315201 6,0.2271029269,0.1678988552|H,1.6551262295,0.0846987203,-1.4190396355| C,0.5769777826,1.2996058204,-0.0367373492|C,-0.726000963,1.2075568172, 0.248261133|C,-1.4615669993,-0.0974364082,0.3400081025|H,1.0840322964, 2.2613958809,-0.0882861259|H,-1.3309286005,2.0901717687,0.4479551964|H ,-2.4560861527,-0.0071984095,-0.1396946706|H,-1.6581590383,-0.3188549, 1.4102916238|C,-0.68201696,-1.258561251,-0.2979194244|H,-1.1305063726, -2.2241130206,-0.0029818513|H,-0.7663017759,-1.1997590196,-1.400179655 6|C,0.7970664491,-1.2129465814,0.1086305959|H,1.3419249363,-2.06646955 39,-0.333058768|H,0.8840389194,-1.3225525459,1.206787555||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.637e-009|RMSF=5.705e-006|D ipole=0.0077715,-0.1456357,-0.0117407|PG=C01 [X(C6H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:24:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4449492473,0.1105625058,-0.3289059114 H,0,2.4283152016,0.2271029269,0.1678988552 H,0,1.6551262295,0.0846987203,-1.4190396355 C,0,0.5769777826,1.2996058204,-0.0367373492 C,0,-0.726000963,1.2075568172,0.248261133 C,0,-1.4615669993,-0.0974364082,0.3400081025 H,0,1.0840322964,2.2613958809,-0.0882861259 H,0,-1.3309286005,2.0901717687,0.4479551964 H,0,-2.4560861527,-0.0071984095,-0.1396946706 H,0,-1.6581590383,-0.3188549,1.4102916238 C,0,-0.68201696,-1.258561251,-0.2979194244 H,0,-1.1305063726,-2.2241130206,-0.0029818513 H,0,-0.7663017759,-1.1997590196,-1.4001796556 C,0,0.7970664491,-1.2129465814,0.1086305959 H,0,1.3419249363,-2.0664695539,-0.333058768 H,0,0.8840389194,-1.3225525459,1.206787555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.337 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0885 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.1078 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9417 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0407 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.6966 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6025 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.8241 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5177 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.4063 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 114.9237 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 121.6633 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 123.4047 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 121.6617 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 114.927 calculate D2E/DX2 analytically ! ! A13 A(5,6,9) 110.04 calculate D2E/DX2 analytically ! ! A14 A(5,6,10) 108.6057 calculate D2E/DX2 analytically ! ! A15 A(5,6,11) 112.5125 calculate D2E/DX2 analytically ! ! A16 A(9,6,10) 105.9409 calculate D2E/DX2 analytically ! ! A17 A(9,6,11) 109.6995 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 109.8249 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 110.0919 calculate D2E/DX2 analytically ! ! A20 A(6,11,13) 109.5408 calculate D2E/DX2 analytically ! ! A21 A(6,11,14) 110.8786 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3403 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2754 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6076 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8801 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.0925 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5416 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2715 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6073 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3416 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -138.5735 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,7) 42.3532 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 105.8792 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,7) -73.1941 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -15.9171 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,7) 165.0096 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 167.0494 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -70.6479 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 45.9511 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -76.9005 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 45.4022 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 162.0013 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 44.1997 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 166.5024 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -76.8985 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) 1.4855 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -179.4982 calculate D2E/DX2 analytically ! ! D18 D(7,4,5,6) -179.5019 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,8) -0.4856 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -138.6041 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,10) 105.848 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,11) -15.9482 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,9) 42.3191 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,10) -73.2288 calculate D2E/DX2 analytically ! ! D25 D(8,5,6,11) 164.9751 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 166.5362 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) -76.8672 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,14) 44.2299 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,12) -70.6166 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,13) 45.98 calculate D2E/DX2 analytically ! ! D31 D(9,6,11,14) 167.0771 calculate D2E/DX2 analytically ! ! D32 D(10,6,11,12) 45.4348 calculate D2E/DX2 analytically ! ! D33 D(10,6,11,13) 162.0314 calculate D2E/DX2 analytically ! ! D34 D(10,6,11,14) -76.8715 calculate D2E/DX2 analytically ! ! D35 D(6,11,14,1) -59.3126 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,15) 178.4889 calculate D2E/DX2 analytically ! ! D37 D(6,11,14,16) 61.7468 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 178.488 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 56.2896 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -60.4525 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 61.7451 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -60.4534 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -177.1955 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444949 0.110563 -0.328906 2 1 0 2.428315 0.227103 0.167899 3 1 0 1.655126 0.084699 -1.419040 4 6 0 0.576978 1.299606 -0.036737 5 6 0 -0.726001 1.207557 0.248261 6 6 0 -1.461567 -0.097436 0.340008 7 1 0 1.084032 2.261396 -0.088286 8 1 0 -1.330929 2.090172 0.447955 9 1 0 -2.456086 -0.007198 -0.139695 10 1 0 -1.658159 -0.318855 1.410292 11 6 0 -0.682017 -1.258561 -0.297919 12 1 0 -1.130506 -2.224113 -0.002982 13 1 0 -0.766302 -1.199759 -1.400180 14 6 0 0.797066 -1.212947 0.108631 15 1 0 1.341925 -2.066470 -0.333059 16 1 0 0.884039 -1.322553 1.206788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107883 0.000000 3 H 1.110511 1.771009 0.000000 4 C 1.500853 2.149323 2.132877 0.000000 5 C 2.499909 3.304158 3.116163 1.336956 0.000000 6 C 2.989740 3.907190 3.583462 2.499866 1.500827 7 H 2.194138 2.451749 2.614395 1.088486 2.121335 8 H 3.496836 4.204922 4.052668 2.121327 1.088496 9 H 3.907396 4.899682 4.306650 3.304212 2.149264 10 H 3.583084 4.305912 4.375595 3.115950 2.132877 11 C 2.529712 3.478268 2.919503 2.863128 2.526259 12 H 3.491405 4.324682 3.885303 3.915768 3.464550 13 H 2.784637 3.834108 2.741077 3.148047 2.917902 14 C 1.537162 2.176747 2.180350 2.526359 2.863227 15 H 2.179472 2.586828 2.430015 3.464594 3.915801 16 H 2.174119 2.421882 3.077320 2.918279 3.148405 6 7 8 9 10 6 C 0.000000 7 H 3.496799 0.000000 8 H 2.194162 2.479699 0.000000 9 H 1.107847 4.204950 2.451586 0.000000 10 H 1.110487 4.052535 2.614686 1.770953 0.000000 11 C 1.537160 3.943726 3.491623 2.176756 2.180341 12 H 2.179449 5.003124 4.342415 2.586612 2.430179 13 H 2.174112 4.138163 3.815501 2.422064 3.077361 14 C 2.529688 3.491730 3.943868 3.478289 2.919221 15 H 3.491372 4.342446 5.003179 4.324682 3.885091 16 H 2.784615 3.816006 4.138671 3.834007 2.740729 11 12 13 14 15 11 C 0.000000 12 H 1.104727 0.000000 13 H 1.107041 1.770341 0.000000 14 C 1.534618 2.179553 2.172741 0.000000 15 H 2.179516 2.499344 2.516854 1.104745 0.000000 16 H 2.172733 2.516892 3.087876 1.107035 1.770367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490491 -0.054619 -0.114276 2 1 0 -2.394434 -0.158717 0.517750 3 1 0 -1.858406 0.069478 -1.154696 4 6 0 -0.666713 -1.307218 -0.043958 5 6 0 0.667355 -1.306910 0.043870 6 6 0 1.490481 -0.053932 0.114528 7 1 0 -1.236373 -2.233802 -0.085567 8 1 0 1.237442 -2.233258 0.085163 9 1 0 2.394723 -0.157617 -0.517074 10 1 0 1.857883 0.070419 1.155073 11 6 0 0.700732 1.193919 -0.312113 12 1 0 1.249048 2.107835 -0.021374 13 1 0 0.616161 1.219232 -1.415629 14 6 0 -0.701264 1.193706 0.311954 15 1 0 -1.249939 2.107318 0.020869 16 1 0 -0.616700 1.219434 1.415454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111219 4.5414021 2.5447328 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 146.4416153446 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:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Product\aoz15_product_PM6_level_try_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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(RPM6) = -0.618508067009E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256191 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867463 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156640 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156643 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256194 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.867556 0.000000 0.000000 0.000000 14 C 0.000000 4.245268 0.000000 0.000000 15 H 0.000000 0.000000 0.877962 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256191 2 H 0.132537 3 H 0.139059 4 C -0.156640 5 C -0.156643 6 C -0.256194 7 H 0.132025 8 H 0.132027 9 H 0.132530 10 H 0.139066 11 C -0.245267 12 H 0.122036 13 H 0.132444 14 C -0.245268 15 H 0.122038 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.024615 5 C -0.024616 6 C 0.015402 11 C 0.009214 14 C 0.009209 APT charges: 1 1 C -0.292130 2 H 0.134523 3 H 0.132866 4 C -0.129113 5 C -0.129128 6 C -0.292136 7 H 0.139658 8 H 0.139664 9 H 0.134521 10 H 0.132878 11 C -0.217291 12 H 0.113935 13 H 0.117544 14 C -0.217292 15 H 0.113935 16 H 0.117539 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024741 4 C 0.010546 5 C 0.010535 6 C -0.024738 11 C 0.014188 14 C 0.014182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464416153446D+02 E-N=-2.509580795278D+02 KE=-2.116775570026D+01 Exact polarizability: 59.567 0.004 39.689 2.192 0.002 28.852 Approx polarizability: 42.262 0.003 26.399 1.781 0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9884 -2.4892 -1.7318 0.0120 0.0168 0.2257 Low frequencies --- 119.3177 243.5755 343.3152 Diagonal vibrational polarizability: 3.6273552 1.9678628 6.5531241 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3176 243.5755 343.3152 Red. masses -- 1.7421 1.7373 1.8423 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8569 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 3 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.17 4 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 6 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 7 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 8 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 9 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 10 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 11 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 12 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 13 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 14 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 15 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 16 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4630 480.0982 672.1804 Red. masses -- 2.7739 4.2416 1.7008 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2742 0.2505 43.4984 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 3 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 4 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 6 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 7 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 8 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 9 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 10 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 13 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 14 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 15 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 16 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 763.9613 806.1691 918.5108 Red. masses -- 1.3112 1.3467 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2846 6.5389 18.5132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.04 0.01 -0.09 0.12 0.02 -0.01 2 1 -0.13 0.08 -0.11 0.25 0.03 0.27 0.23 0.03 0.17 3 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 -0.01 -0.06 0.03 4 6 0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 -0.12 0.01 5 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 0.12 0.01 6 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 0.12 -0.02 -0.01 7 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 -0.02 -0.12 -0.04 8 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 -0.02 0.12 -0.04 9 1 -0.13 -0.08 -0.11 -0.25 0.02 -0.27 0.23 -0.03 0.17 10 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 -0.01 0.07 0.03 11 6 -0.01 0.01 -0.05 -0.01 0.04 0.05 -0.09 -0.13 -0.04 12 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 -0.10 -0.24 0.44 13 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 0.17 0.21 -0.02 14 6 -0.01 -0.01 -0.05 0.01 0.04 -0.06 -0.09 0.13 -0.04 15 1 -0.03 0.04 0.17 -0.01 0.11 0.25 -0.10 0.24 0.44 16 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 0.17 -0.21 -0.02 10 11 12 A A A Frequencies -- 929.1804 942.4474 960.7018 Red. masses -- 1.6647 1.5034 1.9420 Frc consts -- 0.8468 0.7867 1.0560 IR Inten -- 5.9395 4.4295 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 2 1 0.15 -0.03 0.09 0.22 0.03 0.22 0.16 0.23 0.14 3 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 4 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 5 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 6 6 -0.08 0.03 0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 7 1 -0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 8 1 0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 0.54 9 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 10 1 0.05 0.20 -0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 11 6 -0.06 -0.10 -0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 12 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 13 1 0.05 0.20 -0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 14 6 0.07 -0.10 0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 15 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 16 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0412 1027.9234 1071.6959 Red. masses -- 1.9163 2.1212 2.0044 Frc consts -- 1.1179 1.3206 1.3563 IR Inten -- 15.7958 9.1575 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 3 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 4 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 6 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 8 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 9 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 10 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 11 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 12 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 13 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 14 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 15 1 -0.41 -0.30 -0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 16 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 16 17 18 A A A Frequencies -- 1108.9205 1122.2584 1156.1625 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2320 1.7850 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 2 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 3 1 0.08 -0.46 -0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 4 6 0.00 0.02 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 5 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 6 6 0.02 0.01 0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 7 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 8 1 -0.09 -0.06 0.11 0.14 0.10 0.01 0.23 0.14 0.02 9 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 10 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 11 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 12 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 13 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 0.17 -0.19 0.01 14 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 15 1 0.13 0.07 -0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 16 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 19 20 21 A A A Frequencies -- 1168.7694 1184.4971 1193.3177 Red. masses -- 1.2397 1.4377 1.3886 Frc consts -- 0.9977 1.1884 1.1650 IR Inten -- 0.1096 1.4574 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 2 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 3 1 -0.02 0.26 0.04 0.07 0.49 0.04 0.04 0.46 0.08 4 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.04 0.01 6 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 7 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 8 1 0.34 0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 9 1 0.03 -0.01 0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 10 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 11 6 0.05 -0.04 0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 12 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 13 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 14 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 15 1 -0.42 -0.23 0.07 0.03 0.04 0.04 0.07 0.02 -0.04 16 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0143 1268.1799 1269.7420 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9948 58.6827 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 1 0.01 -0.31 -0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 3 1 0.03 -0.23 -0.06 0.45 0.03 -0.18 0.45 0.04 -0.18 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 7 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 8 1 0.23 0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 9 1 -0.01 -0.31 0.03 0.26 0.04 0.42 -0.25 -0.04 -0.40 10 1 -0.03 -0.23 0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 13 1 -0.43 0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.18 0.10 -0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 16 1 0.43 0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5269 1289.0002 1293.2514 Red. masses -- 2.0730 1.1008 1.2392 Frc consts -- 2.0121 1.0776 1.2211 IR Inten -- 0.0414 19.3823 8.7674 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 2 1 0.10 0.09 0.12 0.04 0.02 0.07 0.03 -0.10 0.04 3 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 -0.03 0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 7 1 0.38 -0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 9 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 10 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 11 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 12 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 13 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 14 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 15 1 0.09 0.10 0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 16 1 0.33 0.24 -0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 28 29 30 A A A Frequencies -- 1308.1782 1323.8282 1344.8457 Red. masses -- 1.8250 1.2997 1.7431 Frc consts -- 1.8401 1.3420 1.8574 IR Inten -- 11.6362 4.0052 25.1749 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 3 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 6 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 7 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 8 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 9 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 10 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 11 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 12 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 13 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 14 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 15 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 16 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3441 1801.1367 2663.6868 Red. masses -- 2.0045 9.2582 1.0776 Frc consts -- 2.1663 17.6958 4.5049 IR Inten -- 1.0883 0.6451 1.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.30 -0.03 0.18 3 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.16 -0.05 0.39 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 6 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 7 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 8 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 9 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.28 -0.03 -0.17 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.37 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 13 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.36 14 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 15 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.24 -0.06 16 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6035 2678.0362 2686.5757 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6341 IR Inten -- 26.5247 10.3754 77.7176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 2 1 -0.34 -0.03 0.21 0.28 0.03 -0.17 0.20 0.02 -0.13 3 1 0.18 -0.06 0.43 -0.12 0.04 -0.29 -0.08 0.02 -0.17 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 7 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 1 -0.35 0.03 0.22 -0.28 0.03 0.17 0.21 -0.02 -0.13 10 1 0.18 0.06 0.45 0.12 0.04 0.29 -0.08 -0.02 -0.18 11 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 12 1 -0.10 -0.18 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 13 1 -0.01 0.01 -0.24 0.02 -0.03 0.39 -0.02 0.03 -0.39 14 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 15 1 -0.10 0.17 -0.04 -0.18 0.31 -0.08 -0.25 0.42 -0.11 16 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.6422 2740.0855 2743.7423 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6336 IR Inten -- 57.5971 2.5756 25.3171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 1 0.43 0.05 -0.31 0.40 0.04 -0.29 0.00 0.00 0.00 3 1 0.15 -0.06 0.46 0.14 -0.05 0.43 -0.01 0.00 -0.04 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 7 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 8 1 -0.03 0.06 0.00 0.06 -0.10 0.00 0.01 -0.02 0.00 9 1 0.40 -0.05 -0.29 -0.43 0.05 0.31 0.00 0.00 0.00 10 1 0.14 0.05 0.42 -0.16 -0.06 -0.46 0.01 0.00 0.04 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 12 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.26 -0.44 -0.15 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 15 1 0.05 -0.09 0.03 0.02 -0.03 0.01 0.27 -0.44 0.15 16 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.8460 2747.7599 2759.6112 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7374 4.6932 4.8328 IR Inten -- 83.5009 25.4749 48.9266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 2 1 0.04 0.00 -0.03 -0.04 0.00 0.04 0.08 0.01 -0.05 3 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 4 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 7 1 0.36 0.57 0.03 -0.11 -0.17 -0.01 0.37 0.59 0.03 8 1 0.36 -0.57 0.03 -0.11 0.17 -0.01 -0.37 0.59 -0.03 9 1 0.04 0.00 -0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 10 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 11 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 12 1 0.07 0.11 0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 13 1 -0.01 0.00 -0.16 -0.04 0.01 -0.51 0.00 0.00 0.02 14 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 15 1 0.07 -0.11 0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 16 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08098 397.39736 709.20656 X 1.00000 0.00014 0.00247 Y -0.00014 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71112 4.54140 2.54473 Zero-point vibrational energy 356541.9 (Joules/Mol) 85.21555 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.67 350.45 493.95 675.45 690.75 (Kelvin) 967.12 1099.17 1159.90 1321.53 1336.88 1355.97 1382.23 1431.64 1478.95 1541.93 1595.49 1614.68 1663.46 1681.60 1704.23 1716.92 1763.96 1824.63 1826.87 1846.71 1854.58 1860.70 1882.17 1904.69 1934.93 1948.60 2591.43 3832.45 3835.20 3853.09 3865.38 3940.29 3942.37 3947.63 3950.65 3953.41 3970.46 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.631 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725358D-49 -49.139448 -113.147760 Total V=0 0.210819D+14 13.323909 30.679434 Vib (Bot) 0.210991D-61 -61.675736 -142.013629 Vib (Bot) 1 0.171299D+01 0.233755 0.538240 Vib (Bot) 2 0.803691D+00 -0.094911 -0.218541 Vib (Bot) 3 0.539722D+00 -0.267830 -0.616701 Vib (Bot) 4 0.359454D+00 -0.444356 -1.023168 Vib (Bot) 5 0.348330D+00 -0.458009 -1.054605 Vib (V=0) 0.613227D+01 0.787621 1.813564 Vib (V=0) 1 0.228447D+01 0.358785 0.826134 Vib (V=0) 2 0.144653D+01 0.160327 0.369167 Vib (V=0) 3 0.123573D+01 0.091924 0.211662 Vib (V=0) 4 0.111580D+01 0.047586 0.109570 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117623D+06 5.070491 11.675236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000334 -0.000002573 -0.000008317 2 1 -0.000005530 0.000003818 -0.000002703 3 1 0.000000870 0.000001496 0.000011586 4 6 0.000011109 -0.000018092 -0.000010734 5 6 0.000002744 0.000001497 0.000008731 6 6 0.000005166 -0.000008970 0.000002618 7 1 0.000004154 0.000009822 0.000001473 8 1 -0.000003868 0.000003852 0.000001796 9 1 -0.000011431 0.000000312 -0.000006083 10 1 -0.000001766 0.000001587 0.000001088 11 6 0.000000329 0.000005467 0.000000966 12 1 -0.000000228 -0.000004885 0.000001977 13 1 -0.000001312 0.000001440 -0.000003997 14 6 -0.000004752 0.000000978 -0.000006774 15 1 0.000001840 0.000003545 0.000003146 16 1 0.000002341 0.000000707 0.000005226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018092 RMS 0.000005705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012922 RMS 0.000003319 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27978 0.32128 0.36330 0.36528 0.38199 Eigenvalues --- 0.43746 0.71700 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018857 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 -0.00001 0.00000 -0.00001 -0.00001 2.09358 R2 2.09856 -0.00001 0.00000 -0.00005 -0.00005 2.09851 R3 2.83620 -0.00001 0.00000 -0.00003 -0.00003 2.83618 R4 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90481 R5 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R6 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 R7 2.83615 0.00001 0.00000 0.00002 0.00002 2.83618 R8 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R9 2.09353 0.00001 0.00000 0.00005 0.00005 2.09358 R10 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R11 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90481 R12 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R13 2.09200 0.00000 0.00000 0.00002 0.00002 2.09202 R14 2.90001 0.00000 0.00000 0.00000 0.00000 2.90000 R15 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R16 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 A1 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A2 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A3 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A4 1.89547 0.00000 0.00000 0.00006 0.00006 1.89553 A5 1.91679 0.00000 0.00000 0.00005 0.00005 1.91684 A6 1.96381 0.00000 0.00000 -0.00007 -0.00007 1.96373 A7 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A8 2.00580 0.00000 0.00000 0.00003 0.00003 2.00583 A9 2.12343 0.00000 0.00000 -0.00003 -0.00003 2.12340 A10 2.15382 0.00000 0.00000 0.00003 0.00003 2.15385 A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A12 2.00585 0.00000 0.00000 -0.00003 -0.00003 2.00583 A13 1.92056 0.00000 0.00000 -0.00003 -0.00003 1.92053 A14 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A15 1.96371 0.00000 0.00000 0.00002 0.00002 1.96373 A16 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A17 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A18 1.91681 0.00000 0.00000 0.00004 0.00004 1.91684 A19 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.91185 0.00000 0.00000 -0.00001 -0.00001 1.91183 A21 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A22 1.85599 0.00000 0.00000 0.00001 0.00001 1.85599 A23 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A24 1.91301 0.00000 0.00000 0.00000 0.00000 1.91302 A25 1.93522 0.00000 0.00000 -0.00001 -0.00001 1.93521 A26 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A27 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A28 1.92460 0.00000 0.00000 0.00005 0.00005 1.92465 A29 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A30 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 D1 -2.41856 0.00000 0.00000 -0.00008 -0.00008 -2.41865 D2 0.73920 0.00000 0.00000 -0.00022 -0.00022 0.73898 D3 1.84794 0.00000 0.00000 -0.00006 -0.00006 1.84788 D4 -1.27748 0.00000 0.00000 -0.00020 -0.00020 -1.27768 D5 -0.27781 0.00000 0.00000 -0.00012 -0.00012 -0.27793 D6 2.87996 0.00000 0.00000 -0.00026 -0.00026 2.87970 D7 2.91556 0.00000 0.00000 0.00017 0.00017 2.91573 D8 -1.23304 0.00000 0.00000 0.00022 0.00022 -1.23282 D9 0.80200 0.00000 0.00000 0.00018 0.00018 0.80218 D10 -1.34217 0.00000 0.00000 0.00019 0.00019 -1.34198 D11 0.79242 0.00000 0.00000 0.00024 0.00024 0.79266 D12 2.82746 0.00000 0.00000 0.00020 0.00020 2.82766 D13 0.77143 0.00000 0.00000 0.00025 0.00025 0.77168 D14 2.90601 0.00000 0.00000 0.00030 0.00030 2.90631 D15 -1.34213 0.00000 0.00000 0.00026 0.00026 -1.34187 D16 0.02593 0.00000 0.00000 -0.00022 -0.00022 0.02570 D17 -3.13283 0.00000 0.00000 -0.00014 -0.00014 -3.13297 D18 -3.13290 0.00000 0.00000 -0.00007 -0.00007 -3.13297 D19 -0.00847 0.00000 0.00000 0.00001 0.00001 -0.00846 D20 -2.41910 0.00000 0.00000 0.00045 0.00045 -2.41865 D21 1.84740 0.00000 0.00000 0.00048 0.00048 1.84788 D22 -0.27835 0.00000 0.00000 0.00042 0.00042 -0.27793 D23 0.73861 0.00000 0.00000 0.00037 0.00037 0.73898 D24 -1.27808 0.00000 0.00000 0.00040 0.00040 -1.27768 D25 2.87936 0.00000 0.00000 0.00034 0.00034 2.87970 D26 2.90660 0.00000 0.00000 -0.00029 -0.00029 2.90631 D27 -1.34159 0.00000 0.00000 -0.00028 -0.00028 -1.34187 D28 0.77196 0.00000 0.00000 -0.00028 -0.00028 0.77168 D29 -1.23249 0.00000 0.00000 -0.00033 -0.00033 -1.23282 D30 0.80250 0.00000 0.00000 -0.00032 -0.00032 0.80218 D31 2.91605 0.00000 0.00000 -0.00032 -0.00032 2.91573 D32 0.79299 0.00000 0.00000 -0.00033 -0.00033 0.79266 D33 2.82798 0.00000 0.00000 -0.00032 -0.00032 2.82766 D34 -1.34166 0.00000 0.00000 -0.00032 -0.00032 -1.34198 D35 -1.03520 0.00000 0.00000 -0.00006 -0.00006 -1.03526 D36 3.11522 0.00000 0.00000 -0.00009 -0.00009 3.11513 D37 1.07769 0.00000 0.00000 -0.00010 -0.00010 1.07759 D38 3.11520 0.00000 0.00000 -0.00007 -0.00007 3.11513 D39 0.98244 0.00000 0.00000 -0.00009 -0.00009 0.98235 D40 -1.05510 0.00000 0.00000 -0.00011 -0.00011 -1.05520 D41 1.07766 0.00000 0.00000 -0.00007 -0.00007 1.07759 D42 -1.05511 0.00000 0.00000 -0.00009 -0.00009 -1.05520 D43 -3.09264 0.00000 0.00000 -0.00010 -0.00010 -3.09275 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-5.064468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.337 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0885 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1078 -DE/DX = 0.0 ! ! R10 R(6,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0407 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6025 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8241 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5177 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.4063 -DE/DX = 0.0 ! ! A8 A(1,4,7) 114.9237 -DE/DX = 0.0 ! ! A9 A(5,4,7) 121.6633 -DE/DX = 0.0 ! ! A10 A(4,5,6) 123.4047 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.6617 -DE/DX = 0.0 ! ! A12 A(6,5,8) 114.927 -DE/DX = 0.0 ! ! A13 A(5,6,9) 110.04 -DE/DX = 0.0 ! ! A14 A(5,6,10) 108.6057 -DE/DX = 0.0 ! ! A15 A(5,6,11) 112.5125 -DE/DX = 0.0 ! ! A16 A(9,6,10) 105.9409 -DE/DX = 0.0 ! ! A17 A(9,6,11) 109.6995 -DE/DX = 0.0 ! ! A18 A(10,6,11) 109.8249 -DE/DX = 0.0 ! ! A19 A(6,11,12) 110.0919 -DE/DX = 0.0 ! ! A20 A(6,11,13) 109.5408 -DE/DX = 0.0 ! ! A21 A(6,11,14) 110.8786 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3403 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2754 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6076 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8801 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0925 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5416 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2715 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6073 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3416 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -138.5735 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) 42.3532 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 105.8792 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) -73.1941 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -15.9171 -DE/DX = 0.0 ! ! D6 D(14,1,4,7) 165.0096 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0494 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6479 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9511 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.9005 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.4022 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 162.0013 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.1997 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5024 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8985 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) 1.4855 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -179.4982 -DE/DX = 0.0 ! ! D18 D(7,4,5,6) -179.5019 -DE/DX = 0.0 ! ! D19 D(7,4,5,8) -0.4856 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -138.6041 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 105.848 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -15.9482 -DE/DX = 0.0 ! ! D23 D(8,5,6,9) 42.3191 -DE/DX = 0.0 ! ! D24 D(8,5,6,10) -73.2288 -DE/DX = 0.0 ! ! D25 D(8,5,6,11) 164.9751 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 166.5362 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) -76.8672 -DE/DX = 0.0 ! ! D28 D(5,6,11,14) 44.2299 -DE/DX = 0.0 ! ! D29 D(9,6,11,12) -70.6166 -DE/DX = 0.0 ! ! D30 D(9,6,11,13) 45.98 -DE/DX = 0.0 ! ! D31 D(9,6,11,14) 167.0771 -DE/DX = 0.0 ! ! D32 D(10,6,11,12) 45.4348 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) 162.0314 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -76.8715 -DE/DX = 0.0 ! ! D35 D(6,11,14,1) -59.3126 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) 178.4889 -DE/DX = 0.0 ! ! D37 D(6,11,14,16) 61.7468 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.488 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2896 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4525 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7451 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4534 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|AOZ15|22-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.4449492473,0.1105625058,-0.3289059114|H,2.4283 152016,0.2271029269,0.1678988552|H,1.6551262295,0.0846987203,-1.419039 6355|C,0.5769777826,1.2996058204,-0.0367373492|C,-0.726000963,1.207556 8172,0.248261133|C,-1.4615669993,-0.0974364082,0.3400081025|H,1.084032 2964,2.2613958809,-0.0882861259|H,-1.3309286005,2.0901717687,0.4479551 964|H,-2.4560861527,-0.0071984095,-0.1396946706|H,-1.6581590383,-0.318 8549,1.4102916238|C,-0.68201696,-1.258561251,-0.2979194244|H,-1.130506 3726,-2.2241130206,-0.0029818513|H,-0.7663017759,-1.1997590196,-1.4001 796556|C,0.7970664491,-1.2129465814,0.1086305959|H,1.3419249363,-2.066 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98,0.00000118,-0.00000568,0.00029180,0.00002935,-0.00002467,0.00072276 ,0.00352981,0.00083944,-0.00042029,0.00010386,-0.00035881,-0.00007196, 0.00032523,0.00001711,0.00184199,-0.03576277,0.01444999,0.00205509,0.0 0005190,-0.01752919,0.00223238,0.04617574,0.00547032,0.01440987,-0.016 37720,0.00040303,0.00012634,0.00036389,0.00041140,0.00089591,-0.000337 71,-0.00023199,0.00020236,-0.00003464,-0.00002795,-0.00010557,-0.00012 488,-0.00009713,0.00040477,-0.00004086,0.00009380,-0.00004453,0.000030 53,-0.00002097,0.00003688,0.00003506,0.00000814,-0.00009409,-0.0000301 7,0.00002033,0.00000298,0.00017616,-0.01568955,0.00084938,-0.01558155, -0.00027405,-0.00037745,0.00011652,-0.00096190,-0.00001672,-0.00030595 ,-0.01300174,0.01622501,-0.20941319,0.00343435,-0.00590514,-0.01761684 ,0.02046378,-0.02661006,0.25914083||-0.00000033,0.00000257,0.00000832, 0.00000553,-0.00000382,0.00000270,-0.00000087,-0.00000150,-0.00001159, -0.00001111,0.00001809,0.00001073,-0.00000274,-0.00000150,-0.00000873, -0.00000517,0.00000897,-0.00000262,-0.00000415,-0.00000982,-0.00000147 ,0.00000387,-0.00000385,-0.00000180,0.00001143,-0.00000031,0.00000608, 0.00000177,-0.00000159,-0.00000109,-0.00000033,-0.00000547,-0.00000097 ,0.00000023,0.00000489,-0.00000198,0.00000131,-0.00000144,0.00000400,0 .00000475,-0.00000098,0.00000677,-0.00000184,-0.00000354,-0.00000315,- 0.00000234,-0.00000071,-0.00000523|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:24:51 2018.