Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12016. 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 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; --------------------------------- exercise1_dielsalder_products_pm6 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08273 1.40888 0.32696 C 0.09772 -1.40805 0.32644 C 1.26217 -0.66216 -0.25701 C 1.25506 0.67566 -0.25675 H 0.09042 2.47499 0.03214 H 0.11673 -2.47389 0.03116 H 2.07539 -1.25525 -0.65992 H 2.06193 1.27752 -0.65942 H 0.16955 1.39606 1.43474 H 0.1845 -1.39479 1.43422 C -1.25178 0.76382 -0.09236 C -1.24362 -0.77706 -0.09248 H -2.05505 1.13248 0.57196 H -2.04279 -1.1543 0.57197 H -1.51045 1.11869 -1.10926 H -1.49877 -1.13448 -1.10937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5009 estimate D2E/DX2 ! ! R2 R(1,5) 1.1061 estimate D2E/DX2 ! ! R3 R(1,9) 1.1112 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(2,3) 1.5009 estimate D2E/DX2 ! ! R6 R(2,6) 1.1062 estimate D2E/DX2 ! ! R7 R(2,10) 1.1112 estimate D2E/DX2 ! ! R8 R(2,12) 1.5404 estimate D2E/DX2 ! ! R9 R(3,4) 1.3378 estimate D2E/DX2 ! ! R10 R(3,7) 1.0842 estimate D2E/DX2 ! ! R11 R(4,8) 1.0842 estimate D2E/DX2 ! ! R12 R(11,12) 1.5409 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,15) 1.1077 estimate D2E/DX2 ! ! R15 R(12,14) 1.1057 estimate D2E/DX2 ! ! R16 R(12,16) 1.1077 estimate D2E/DX2 ! ! A1 A(4,1,5) 111.208 estimate D2E/DX2 ! ! A2 A(4,1,9) 108.7251 estimate D2E/DX2 ! ! A3 A(4,1,11) 111.4839 estimate D2E/DX2 ! ! A4 A(5,1,9) 106.038 estimate D2E/DX2 ! ! A5 A(5,1,11) 109.6985 estimate D2E/DX2 ! ! A6 A(9,1,11) 109.5254 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.2075 estimate D2E/DX2 ! ! A8 A(3,2,10) 108.724 estimate D2E/DX2 ! ! A9 A(3,2,12) 111.4867 estimate D2E/DX2 ! ! A10 A(6,2,10) 106.0377 estimate D2E/DX2 ! ! A11 A(6,2,12) 109.6979 estimate D2E/DX2 ! ! A12 A(10,2,12) 109.5248 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.5218 estimate D2E/DX2 ! ! A14 A(2,3,7) 117.0358 estimate D2E/DX2 ! ! A15 A(4,3,7) 123.4423 estimate D2E/DX2 ! ! A16 A(1,4,3) 119.5211 estimate D2E/DX2 ! ! A17 A(1,4,8) 117.0363 estimate D2E/DX2 ! ! A18 A(3,4,8) 123.4425 estimate D2E/DX2 ! ! A19 A(1,11,12) 114.4684 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0392 estimate D2E/DX2 ! ! A21 A(1,11,15) 108.546 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.7133 estimate D2E/DX2 ! ! A23 A(12,11,15) 108.7556 estimate D2E/DX2 ! ! A24 A(13,11,15) 105.9694 estimate D2E/DX2 ! ! A25 A(2,12,11) 114.4695 estimate D2E/DX2 ! ! A26 A(2,12,14) 109.0384 estimate D2E/DX2 ! ! A27 A(2,12,16) 108.5463 estimate D2E/DX2 ! ! A28 A(11,12,14) 109.7132 estimate D2E/DX2 ! ! A29 A(11,12,16) 108.7552 estimate D2E/DX2 ! ! A30 A(14,12,16) 105.9692 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -165.5128 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 14.5827 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 78.0997 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -101.8048 estimate D2E/DX2 ! ! D5 D(11,1,4,3) -42.742 estimate D2E/DX2 ! ! D6 D(11,1,4,8) 137.3535 estimate D2E/DX2 ! ! D7 D(4,1,11,12) 40.4637 estimate D2E/DX2 ! ! D8 D(4,1,11,13) 163.7677 estimate D2E/DX2 ! ! D9 D(4,1,11,15) -81.2231 estimate D2E/DX2 ! ! D10 D(5,1,11,12) 164.0948 estimate D2E/DX2 ! ! D11 D(5,1,11,13) -72.6012 estimate D2E/DX2 ! ! D12 D(5,1,11,15) 42.408 estimate D2E/DX2 ! ! D13 D(9,1,11,12) -79.9089 estimate D2E/DX2 ! ! D14 D(9,1,11,13) 43.3952 estimate D2E/DX2 ! ! D15 D(9,1,11,15) 158.4043 estimate D2E/DX2 ! ! D16 D(6,2,3,4) 165.5105 estimate D2E/DX2 ! ! D17 D(6,2,3,7) -14.5868 estimate D2E/DX2 ! ! D18 D(10,2,3,4) -78.1032 estimate D2E/DX2 ! ! D19 D(10,2,3,7) 101.7995 estimate D2E/DX2 ! ! D20 D(12,2,3,4) 42.7389 estimate D2E/DX2 ! ! D21 D(12,2,3,7) -137.3584 estimate D2E/DX2 ! ! D22 D(3,2,12,11) -40.445 estimate D2E/DX2 ! ! D23 D(3,2,12,14) -163.7491 estimate D2E/DX2 ! ! D24 D(3,2,12,16) 81.2423 estimate D2E/DX2 ! ! D25 D(6,2,12,11) -164.077 estimate D2E/DX2 ! ! D26 D(6,2,12,14) 72.6189 estimate D2E/DX2 ! ! D27 D(6,2,12,16) -42.3897 estimate D2E/DX2 ! ! D28 D(10,2,12,11) 79.9277 estimate D2E/DX2 ! ! D29 D(10,2,12,14) -43.3764 estimate D2E/DX2 ! ! D30 D(10,2,12,16) -158.385 estimate D2E/DX2 ! ! D31 D(2,3,4,1) -0.0019 estimate D2E/DX2 ! ! D32 D(2,3,4,8) 179.8961 estimate D2E/DX2 ! ! D33 D(7,3,4,1) -179.898 estimate D2E/DX2 ! ! D34 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D35 D(1,11,12,2) -0.0128 estimate D2E/DX2 ! ! D36 D(1,11,12,14) 122.9275 estimate D2E/DX2 ! ! D37 D(1,11,12,16) -121.5856 estimate D2E/DX2 ! ! D38 D(13,11,12,2) -122.9535 estimate D2E/DX2 ! ! D39 D(13,11,12,14) -0.0132 estimate D2E/DX2 ! ! D40 D(13,11,12,16) 115.4737 estimate D2E/DX2 ! ! D41 D(15,11,12,2) 121.5591 estimate D2E/DX2 ! ! D42 D(15,11,12,14) -115.5006 estimate D2E/DX2 ! ! D43 D(15,11,12,16) -0.0137 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082727 1.408884 0.326962 2 6 0 0.097721 -1.408051 0.326442 3 6 0 1.262169 -0.662163 -0.257014 4 6 0 1.255061 0.675656 -0.256751 5 1 0 0.090416 2.474992 0.032139 6 1 0 0.116725 -2.473890 0.031155 7 1 0 2.075394 -1.255254 -0.659916 8 1 0 2.061934 1.277516 -0.659417 9 1 0 0.169553 1.396063 1.434736 10 1 0 0.184495 -1.394793 1.434216 11 6 0 -1.251776 0.763824 -0.092361 12 6 0 -1.243621 -0.777060 -0.092480 13 1 0 -2.055045 1.132480 0.571963 14 1 0 -2.042790 -1.154298 0.571971 15 1 0 -1.510448 1.118689 -1.109260 16 1 0 -1.498767 -1.134480 -1.109374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816975 0.000000 3 C 2.453843 1.500903 0.000000 4 C 1.500903 2.453851 1.337838 0.000000 5 H 1.106149 3.894187 3.361303 2.162745 0.000000 6 H 3.894174 1.106150 2.162739 3.361300 4.948952 7 H 3.470199 2.215274 1.084169 2.136329 4.281800 8 H 2.215279 3.470205 2.136330 1.084168 2.408128 9 H 1.111245 3.016046 2.879604 2.135051 1.771335 10 H 3.016119 1.111246 2.135038 2.879625 4.117026 11 C 1.540400 2.591058 2.894904 2.513768 2.178319 12 C 2.591039 1.540404 2.513813 2.894958 3.517247 13 H 2.169446 3.339009 3.861587 3.442711 2.587808 14 H 3.338825 2.169438 3.442698 3.861520 4.244259 15 H 2.164522 3.321425 3.403698 2.927642 2.388538 16 H 3.321579 2.164528 2.927861 3.403987 4.105709 6 7 8 9 10 6 H 0.000000 7 H 2.408119 0.000000 8 H 4.281796 2.532806 0.000000 9 H 4.116961 3.879340 2.825002 0.000000 10 H 1.771334 2.824953 3.879344 2.790896 0.000000 11 C 3.517221 3.933047 3.400898 2.179892 3.008810 12 C 2.178316 3.400958 3.933115 3.008640 2.179888 13 H 4.244404 4.927406 4.299633 2.400560 3.485130 14 H 2.587916 4.299672 4.927352 3.484705 2.400438 15 H 4.105467 4.323861 3.604095 3.061251 3.957233 16 H 2.388439 3.604334 4.324208 3.957200 3.061206 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.105656 2.178586 0.000000 14 H 2.178585 1.105656 2.286811 0.000000 15 H 1.107666 2.167695 1.767282 2.876873 0.000000 16 H 2.167690 1.107665 2.876708 1.767279 2.253199 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 -1.408502 0.093765 0.328082 2 6 0 1.408473 0.094491 0.328021 3 6 0 0.668580 1.299655 -0.174819 4 6 0 -0.669258 1.299322 -0.174773 5 1 0 -2.474514 0.126868 0.034675 6 1 0 2.474438 0.128116 0.034495 7 1 0 1.265843 2.135361 -0.521653 8 1 0 -1.266963 2.134728 -0.521565 9 1 0 -1.395402 0.105056 1.439193 10 1 0 1.395494 0.105862 1.439133 11 6 0 -0.770151 -1.212413 -0.181074 12 6 0 0.770754 -1.212074 -0.180946 13 1 0 -1.142969 -2.057086 0.427209 14 1 0 1.143842 -2.056443 0.427594 15 1 0 -1.126175 -1.399592 -1.213128 16 1 0 1.127025 -1.399344 -1.212897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174327 4.6014125 2.5921947 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 146.5309316210 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=895192. 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) = -0.175962611323E-02 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243539 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 H 0.000000 0.877754 0.000000 0.000000 15 H 0.000000 0.000000 0.871627 0.000000 16 H 0.000000 0.000000 0.000000 0.871630 Mulliken charges: 1 1 C -0.254887 2 C -0.254888 3 C -0.156307 4 C -0.156310 5 H 0.128597 6 H 0.128597 7 H 0.134608 8 H 0.134608 9 H 0.140913 10 H 0.140912 11 C -0.243537 12 C -0.243539 13 H 0.122245 14 H 0.122246 15 H 0.128373 16 H 0.128370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C 0.014621 3 C -0.021700 4 C -0.021702 11 C 0.007082 12 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309316210D+02 E-N=-2.511309519841D+02 KE=-2.116453253919D+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 0.000015365 0.000211304 -0.000190192 2 6 0.000017109 -0.000211281 -0.000190713 3 6 0.000011890 -0.000092899 0.000175864 4 6 0.000010649 0.000092987 0.000175515 5 1 -0.000000666 -0.000219560 -0.000015254 6 1 -0.000002970 0.000219561 -0.000015109 7 1 -0.000055368 0.000036199 0.000072245 8 1 -0.000054825 -0.000036701 0.000072239 9 1 -0.000016298 0.000075275 -0.000233834 10 1 -0.000015454 -0.000075273 -0.000233721 11 6 0.000000938 0.000068909 0.000116023 12 6 0.000002270 -0.000068864 0.000115859 13 1 0.000052244 -0.000013180 -0.000005172 14 1 0.000051867 0.000013654 -0.000004858 15 1 -0.000008317 -0.000016788 0.000080609 16 1 -0.000008436 0.000016658 0.000080499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233834 RMS 0.000105545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235245 RMS 0.000076871 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74182085D-05 EMin= 2.82112747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573370 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R6 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R7 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R8 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91067 R9 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R10 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94035 A2 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A3 1.94576 0.00007 0.00000 0.00220 0.00219 1.94795 A4 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A5 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A6 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A7 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A8 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A9 1.94581 0.00007 0.00000 0.00220 0.00219 1.94800 A10 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A11 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A12 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A13 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A14 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A15 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A16 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A17 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A18 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A19 1.99785 0.00002 0.00000 0.00199 0.00197 1.99982 A20 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A21 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A22 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A23 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A24 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A25 1.99787 0.00002 0.00000 0.00199 0.00197 1.99984 A26 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A27 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -2.88874 0.00007 0.00000 0.00793 0.00793 -2.88081 D2 0.25452 0.00001 0.00000 0.00577 0.00577 0.26029 D3 1.36310 0.00009 0.00000 0.00900 0.00900 1.37210 D4 -1.77683 0.00003 0.00000 0.00685 0.00685 -1.76998 D5 -0.74599 0.00015 0.00000 0.00866 0.00867 -0.73732 D6 2.39727 0.00010 0.00000 0.00651 0.00651 2.40378 D7 0.70622 -0.00015 0.00000 -0.00827 -0.00828 0.69795 D8 2.85829 -0.00008 0.00000 -0.00771 -0.00771 2.85057 D9 -1.41761 -0.00008 0.00000 -0.00868 -0.00868 -1.42629 D10 2.86399 -0.00007 0.00000 -0.00774 -0.00774 2.85625 D11 -1.26713 0.00000 0.00000 -0.00718 -0.00718 -1.27431 D12 0.74016 -0.00001 0.00000 -0.00815 -0.00815 0.73201 D13 -1.39467 -0.00008 0.00000 -0.00877 -0.00877 -1.40344 D14 0.75739 -0.00001 0.00000 -0.00820 -0.00820 0.74919 D15 2.76468 -0.00002 0.00000 -0.00917 -0.00917 2.75551 D16 2.88870 -0.00007 0.00000 -0.00793 -0.00793 2.88077 D17 -0.25459 -0.00001 0.00000 -0.00577 -0.00577 -0.26036 D18 -1.36316 -0.00009 0.00000 -0.00901 -0.00901 -1.37216 D19 1.77674 -0.00003 0.00000 -0.00685 -0.00685 1.76989 D20 0.74593 -0.00015 0.00000 -0.00867 -0.00867 0.73726 D21 -2.39736 -0.00010 0.00000 -0.00651 -0.00651 -2.40387 D22 -0.70590 0.00015 0.00000 0.00828 0.00828 -0.69762 D23 -2.85796 0.00008 0.00000 0.00772 0.00772 -2.85024 D24 1.41795 0.00008 0.00000 0.00869 0.00869 1.42663 D25 -2.86368 0.00007 0.00000 0.00774 0.00774 -2.85594 D26 1.26744 0.00000 0.00000 0.00718 0.00718 1.27462 D27 -0.73984 0.00001 0.00000 0.00815 0.00815 -0.73169 D28 1.39500 0.00008 0.00000 0.00877 0.00877 1.40377 D29 -0.75706 0.00001 0.00000 0.00821 0.00821 -0.74885 D30 -2.76434 0.00002 0.00000 0.00918 0.00917 -2.75517 D31 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D32 3.13978 0.00006 0.00000 0.00230 0.00230 -3.14110 D33 -3.13981 -0.00006 0.00000 -0.00230 -0.00230 3.14107 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00023 D36 2.14549 0.00002 0.00000 0.00035 0.00035 2.14584 D37 -2.12207 0.00002 0.00000 -0.00057 -0.00056 -2.12263 D38 -2.14594 -0.00002 0.00000 -0.00036 -0.00036 -2.14630 D39 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D40 2.01540 0.00000 0.00000 -0.00092 -0.00092 2.01448 D41 2.12161 -0.00002 0.00000 0.00056 0.00056 2.12217 D42 -2.01587 0.00000 0.00000 0.00092 0.00092 -2.01495 D43 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021757 0.001800 NO RMS Displacement 0.005731 0.001200 NO Predicted change in Energy=-8.781437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082506 1.411653 0.323539 2 6 0 0.097529 -1.410822 0.323017 3 6 0 1.263615 -0.662197 -0.253137 4 6 0 1.256506 0.675704 -0.252875 5 1 0 0.090049 2.475220 0.020886 6 1 0 0.116360 -2.474118 0.019900 7 1 0 2.078577 -1.254314 -0.653600 8 1 0 2.065127 1.276609 -0.653101 9 1 0 0.168397 1.407565 1.431068 10 1 0 0.183462 -1.406306 1.430542 11 6 0 -1.252082 0.763889 -0.090786 12 6 0 -1.243926 -0.777129 -0.090904 13 1 0 -2.053326 1.132269 0.576011 14 1 0 -2.041071 -1.154069 0.576023 15 1 0 -1.514825 1.118108 -1.106731 16 1 0 -1.503151 -1.133947 -1.106842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822515 0.000000 3 C 2.455286 1.500716 0.000000 4 C 1.500716 2.455294 1.337920 0.000000 5 H 1.105816 3.897776 3.360912 2.161903 0.000000 6 H 3.897763 1.105817 2.161897 3.360910 4.949408 7 H 3.470804 2.214233 1.084037 2.135732 4.280023 8 H 2.214238 3.470811 2.135734 1.084036 2.406629 9 H 1.110862 3.029208 2.884434 2.134306 1.770491 10 H 3.029281 1.110863 2.134293 2.884456 4.130630 11 C 1.540256 2.592692 2.896345 2.515366 2.177715 12 C 2.592673 1.540259 2.515411 2.896398 3.517068 13 H 2.168773 3.340283 3.861307 3.442455 2.589545 14 H 3.340098 2.168766 3.442440 3.861238 4.245184 15 H 2.164095 3.322551 3.408494 2.933439 2.385141 16 H 3.322707 2.164101 2.933659 3.408784 4.103188 6 7 8 9 10 6 H 0.000000 7 H 2.406620 0.000000 8 H 4.280020 2.530958 0.000000 9 H 4.130564 3.883327 2.821081 0.000000 10 H 1.770490 2.821031 3.883332 2.813911 0.000000 11 C 3.517041 3.934869 3.403374 2.179018 3.014129 12 C 2.177711 3.403434 3.934938 3.013958 2.179013 13 H 4.245329 4.927509 4.300373 2.396448 3.489671 14 H 2.589655 4.300410 4.927454 3.489243 2.396325 15 H 4.102943 4.329694 3.612057 3.058994 3.961640 16 H 2.385041 3.612297 4.330043 3.961608 3.058947 11 12 13 14 15 11 C 0.000000 12 C 1.541040 0.000000 13 H 1.105583 2.178464 0.000000 14 H 2.178463 1.105584 2.286370 0.000000 15 H 1.107541 2.167305 1.766863 2.876001 0.000000 16 H 2.167300 1.107541 2.875834 1.766861 2.252085 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 -1.411271 0.093907 0.324120 2 6 0 1.411244 0.094604 0.324057 3 6 0 0.668635 1.300509 -0.172401 4 6 0 -0.669286 1.300190 -0.172356 5 1 0 -2.474741 0.127142 0.022863 6 1 0 2.474666 0.128336 0.022680 7 1 0 1.264941 2.137492 -0.517388 8 1 0 -1.266018 2.136886 -0.517300 9 1 0 -1.406908 0.105260 1.434915 10 1 0 1.407003 0.106043 1.434853 11 6 0 -0.770231 -1.213140 -0.178956 12 6 0 0.770809 -1.212817 -0.178827 13 1 0 -1.142772 -2.055444 0.432641 14 1 0 1.143598 -2.054823 0.433030 15 1 0 -1.125630 -1.405313 -1.210173 16 1 0 1.126455 -1.405090 -1.209939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128069 4.6016616 2.5870875 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 146.5042999529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177221901907E-02 A.U. after 9 cycles NFock= 8 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 0.000044421 -0.000105027 -0.000047320 2 6 0.000043238 0.000105428 -0.000047412 3 6 -0.000187296 0.000174418 -0.000031792 4 6 -0.000185435 -0.000176393 -0.000031870 5 1 -0.000004684 -0.000014908 -0.000086317 6 1 -0.000004803 0.000014958 -0.000086309 7 1 0.000098721 -0.000024316 0.000100986 8 1 0.000098472 0.000025333 0.000100973 9 1 0.000035272 0.000048062 0.000007223 10 1 0.000035827 -0.000047712 0.000007307 11 6 0.000046367 -0.000075463 0.000031853 12 6 0.000045720 0.000075966 0.000031834 13 1 -0.000013009 -0.000024410 0.000039621 14 1 -0.000013321 0.000024263 0.000039725 15 1 -0.000019690 -0.000005693 -0.000014245 16 1 -0.000019798 0.000005494 -0.000014257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187296 RMS 0.000072291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200984 RMS 0.000042743 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3263D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31567 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36080 0.56123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.97500547D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81809 -0.81809 Iteration 1 RMS(Cart)= 0.00791965 RMS(Int)= 0.00003170 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R6 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R7 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R8 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R9 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R10 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 A1 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A2 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A3 1.94795 0.00005 0.00179 0.00102 0.00278 1.95073 A4 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A5 1.91429 -0.00001 -0.00026 -0.00063 -0.00088 1.91341 A6 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A7 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93895 A8 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A9 1.94800 0.00005 0.00179 0.00102 0.00278 1.95078 A10 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A11 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A12 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A13 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A14 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A15 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A16 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A17 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A18 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A19 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A20 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A21 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A22 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A23 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A24 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A25 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A26 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A27 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -2.88081 0.00002 0.00649 0.00399 0.01049 -2.87033 D2 0.26029 0.00006 0.00472 0.00989 0.01462 0.27491 D3 1.37210 0.00004 0.00737 0.00439 0.01175 1.38385 D4 -1.76998 0.00007 0.00560 0.01029 0.01589 -1.75410 D5 -0.73732 0.00004 0.00709 0.00324 0.01033 -0.72699 D6 2.40378 0.00007 0.00533 0.00914 0.01447 2.41825 D7 0.69795 -0.00005 -0.00677 -0.00309 -0.00987 0.68808 D8 2.85057 -0.00004 -0.00631 -0.00369 -0.01001 2.84057 D9 -1.42629 -0.00002 -0.00710 -0.00344 -0.01054 -1.43684 D10 2.85625 -0.00004 -0.00633 -0.00402 -0.01036 2.84590 D11 -1.27431 -0.00003 -0.00587 -0.00462 -0.01050 -1.28480 D12 0.73201 -0.00001 -0.00666 -0.00437 -0.01103 0.72098 D13 -1.40344 -0.00003 -0.00717 -0.00391 -0.01108 -1.41452 D14 0.74919 -0.00002 -0.00671 -0.00451 -0.01122 0.73797 D15 2.75551 0.00000 -0.00750 -0.00426 -0.01176 2.74375 D16 2.88077 -0.00002 -0.00649 -0.00399 -0.01049 2.87028 D17 -0.26036 -0.00006 -0.00472 -0.00990 -0.01462 -0.27498 D18 -1.37216 -0.00004 -0.00737 -0.00439 -0.01176 -1.38392 D19 1.76989 -0.00007 -0.00560 -0.01029 -0.01589 1.75400 D20 0.73726 -0.00004 -0.00709 -0.00324 -0.01034 0.72693 D21 -2.40387 -0.00007 -0.00533 -0.00914 -0.01447 -2.41834 D22 -0.69762 0.00005 0.00677 0.00310 0.00988 -0.68774 D23 -2.85024 0.00004 0.00632 0.00370 0.01002 -2.84022 D24 1.42663 0.00002 0.00711 0.00345 0.01056 1.43719 D25 -2.85594 0.00004 0.00633 0.00403 0.01037 -2.84557 D26 1.27462 0.00003 0.00588 0.00463 0.01051 1.28513 D27 -0.73169 0.00001 0.00667 0.00438 0.01105 -0.72064 D28 1.40377 0.00003 0.00717 0.00392 0.01109 1.41486 D29 -0.74885 0.00002 0.00671 0.00451 0.01123 -0.73763 D30 -2.75517 0.00000 0.00750 0.00427 0.01177 -2.74340 D31 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D32 -3.14110 -0.00004 0.00188 -0.00630 -0.00441 3.13767 D33 3.14107 0.00004 -0.00188 0.00630 0.00441 -3.13771 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D36 2.14584 0.00000 0.00029 -0.00031 -0.00002 2.14582 D37 -2.12263 0.00000 -0.00046 -0.00064 -0.00110 -2.12373 D38 -2.14630 0.00000 -0.00029 0.00029 0.00000 -2.14630 D39 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D40 2.01448 0.00000 -0.00075 -0.00034 -0.00109 2.01339 D41 2.12217 0.00000 0.00046 0.00063 0.00108 2.12325 D42 -2.01495 0.00000 0.00075 0.00033 0.00107 -2.01388 D43 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029388 0.001800 NO RMS Displacement 0.007915 0.001200 NO Predicted change in Energy=-6.976547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082107 1.414483 0.318586 2 6 0 0.097161 -1.413654 0.318060 3 6 0 1.264689 -0.662037 -0.250060 4 6 0 1.257582 0.675556 -0.249796 5 1 0 0.089323 2.474859 0.005342 6 1 0 0.115630 -2.473757 0.004349 7 1 0 2.084503 -1.253057 -0.642374 8 1 0 2.071066 1.275413 -0.641872 9 1 0 0.168118 1.421685 1.425953 10 1 0 0.183337 -1.420432 1.425419 11 6 0 -1.252941 0.763707 -0.088827 12 6 0 -1.244787 -0.776956 -0.088940 13 1 0 -2.051236 1.131184 0.582062 14 1 0 -2.038987 -1.152958 0.582088 15 1 0 -1.521736 1.117181 -1.103438 16 1 0 -1.510081 -1.133100 -1.103538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828177 0.000000 3 C 2.456378 1.500270 0.000000 4 C 1.500271 2.456387 1.337612 0.000000 5 H 1.105700 3.901076 3.359588 2.160421 0.000000 6 H 3.901061 1.105701 2.160415 3.359586 4.948687 7 H 3.471138 2.213086 1.084117 2.134821 4.277574 8 H 2.213092 3.471145 2.134823 1.084116 2.405174 9 H 1.110726 3.044931 2.890222 2.133489 1.770175 10 H 3.045007 1.110727 2.133475 2.890245 4.147138 11 C 1.540080 2.594076 2.897792 2.517222 2.176829 12 C 2.594057 1.540083 2.517268 2.897847 3.516112 13 H 2.168140 3.340884 3.860496 3.442072 2.592308 14 H 3.340693 2.168133 3.442056 3.860422 4.245398 15 H 2.163990 3.323644 3.414387 2.940808 2.380797 16 H 3.323805 2.163997 2.941034 3.414685 4.099400 6 7 8 9 10 6 H 0.000000 7 H 2.405165 0.000000 8 H 4.277570 2.528505 0.000000 9 H 4.147069 3.886483 2.813984 0.000000 10 H 1.770174 2.813932 3.886488 2.842158 0.000000 11 C 3.516083 3.938563 3.408331 2.178738 3.020976 12 C 2.176826 3.408391 3.938633 3.020798 2.178733 13 H 4.245546 4.928304 4.302579 2.392085 3.495041 14 H 2.592424 4.302614 4.928245 3.494597 2.391959 15 H 4.099146 4.339996 3.625784 3.057147 3.967603 16 H 2.380696 3.626030 4.340355 3.967569 3.057098 11 12 13 14 15 11 C 0.000000 12 C 1.540684 0.000000 13 H 1.105625 2.177522 0.000000 14 H 2.177522 1.105626 2.284176 0.000000 15 H 1.107534 2.166487 1.766770 2.874383 0.000000 16 H 2.166481 1.107533 2.874210 1.766768 2.250311 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 -1.414101 0.094160 0.319058 2 6 0 1.414076 0.094849 0.318993 3 6 0 0.668484 1.301272 -0.170342 4 6 0 -0.669128 1.300957 -0.170295 5 1 0 -2.474381 0.127510 0.007183 6 1 0 2.474305 0.128688 0.006995 7 1 0 1.263719 2.142275 -0.507563 8 1 0 -1.264786 2.141677 -0.507472 9 1 0 -1.421029 0.106612 1.429692 10 1 0 1.421129 0.107396 1.429627 11 6 0 -0.770057 -1.214234 -0.176079 12 6 0 0.770628 -1.213917 -0.175945 13 1 0 -1.141684 -2.053368 0.440487 14 1 0 1.142491 -2.052750 0.440890 15 1 0 -1.124743 -1.413384 -1.206210 16 1 0 1.125568 -1.413178 -1.205965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100482 4.6013678 2.5814650 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 146.4775983779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177977905238E-02 A.U. after 9 cycles NFock= 8 Conv=0.87D-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 -0.000088793 -0.000155132 -0.000018022 2 6 -0.000090308 0.000154293 -0.000017938 3 6 -0.000029473 0.000033142 0.000037321 4 6 -0.000029052 -0.000033440 0.000037289 5 1 -0.000030097 0.000153400 -0.000080636 6 1 -0.000028485 -0.000153663 -0.000080750 7 1 0.000094001 -0.000068928 -0.000041303 8 1 0.000093188 0.000069875 -0.000041285 9 1 0.000050160 0.000002880 0.000103295 10 1 0.000050168 -0.000002449 0.000103231 11 6 0.000054393 0.000017815 0.000005411 12 6 0.000054413 -0.000017302 0.000005576 13 1 -0.000053918 0.000024478 0.000041450 14 1 -0.000053483 -0.000025005 0.000041387 15 1 0.000003523 0.000033290 -0.000047552 16 1 0.000003764 -0.000033254 -0.000047474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155132 RMS 0.000066750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169762 RMS 0.000042049 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.56D-06 DEPred=-6.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9515D-01 Trust test= 1.08D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28577 0.30489 Eigenvalues --- 0.32022 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34499 0.35495 Eigenvalues --- 0.37233 0.56195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96904673D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06443 -0.00572 -0.05871 Iteration 1 RMS(Cart)= 0.00132658 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R5 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R6 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R7 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R8 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R9 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R10 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R12 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A2 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A3 1.95073 0.00002 0.00031 0.00020 0.00051 1.95123 A4 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A5 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A6 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A7 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A8 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A9 1.95078 0.00002 0.00031 0.00020 0.00051 1.95128 A10 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A11 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A12 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A13 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A14 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A15 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A16 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A17 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A18 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A19 2.00202 0.00000 0.00026 0.00011 0.00036 2.00239 A20 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90172 A21 1.89428 -0.00002 -0.00001 -0.00027 -0.00029 1.89399 A22 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A23 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A24 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A25 2.00204 0.00000 0.00026 0.00011 0.00036 2.00241 A26 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90170 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A29 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -2.87033 0.00003 0.00114 0.00107 0.00222 -2.86811 D2 0.27491 0.00002 0.00128 0.00090 0.00218 0.27709 D3 1.38385 0.00003 0.00129 0.00106 0.00235 1.38620 D4 -1.75410 0.00002 0.00143 0.00089 0.00232 -1.75178 D5 -0.72699 0.00000 0.00117 0.00055 0.00173 -0.72526 D6 2.41825 -0.00001 0.00131 0.00038 0.00170 2.41994 D7 0.68808 0.00000 -0.00112 -0.00050 -0.00162 0.68646 D8 2.84057 0.00000 -0.00110 -0.00032 -0.00141 2.83915 D9 -1.43684 0.00000 -0.00119 -0.00044 -0.00163 -1.43846 D10 2.84590 0.00000 -0.00112 -0.00079 -0.00191 2.84398 D11 -1.28480 0.00000 -0.00110 -0.00061 -0.00171 -1.28651 D12 0.72098 -0.00001 -0.00119 -0.00073 -0.00192 0.71906 D13 -1.41452 0.00001 -0.00123 -0.00065 -0.00188 -1.41640 D14 0.73797 0.00001 -0.00120 -0.00047 -0.00167 0.73630 D15 2.74375 0.00000 -0.00130 -0.00059 -0.00188 2.74187 D16 2.87028 -0.00003 -0.00114 -0.00108 -0.00222 2.86806 D17 -0.27498 -0.00002 -0.00128 -0.00090 -0.00219 -0.27717 D18 -1.38392 -0.00003 -0.00129 -0.00107 -0.00235 -1.38627 D19 1.75400 -0.00002 -0.00143 -0.00090 -0.00232 1.75168 D20 0.72693 0.00000 -0.00118 -0.00055 -0.00173 0.72519 D21 -2.41834 0.00001 -0.00131 -0.00038 -0.00170 -2.42004 D22 -0.68774 0.00000 0.00112 0.00051 0.00164 -0.68610 D23 -2.84022 0.00000 0.00110 0.00033 0.00143 -2.83880 D24 1.43719 0.00000 0.00119 0.00045 0.00164 1.43883 D25 -2.84557 0.00000 0.00112 0.00080 0.00193 -2.84364 D26 1.28513 0.00000 0.00110 0.00062 0.00172 1.28685 D27 -0.72064 0.00001 0.00119 0.00074 0.00193 -0.71872 D28 1.41486 -0.00001 0.00123 0.00066 0.00189 1.41675 D29 -0.73763 -0.00001 0.00121 0.00048 0.00168 -0.73594 D30 -2.74340 0.00000 0.00130 0.00060 0.00189 -2.74151 D31 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D32 3.13767 0.00001 -0.00015 0.00018 0.00004 3.13771 D33 -3.13771 -0.00001 0.00015 -0.00018 -0.00004 -3.13774 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D36 2.14582 0.00000 0.00002 0.00018 0.00020 2.14603 D37 -2.12373 0.00001 -0.00010 0.00023 0.00013 -2.12360 D38 -2.14630 0.00000 -0.00002 -0.00020 -0.00022 -2.14652 D39 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D40 2.01339 0.00001 -0.00012 0.00004 -0.00008 2.01331 D41 2.12325 -0.00001 0.00010 -0.00025 -0.00015 2.12310 D42 -2.01388 -0.00001 0.00012 -0.00006 0.00006 -2.01382 D43 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005365 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.285265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081975 1.415007 0.317937 2 6 0 0.097035 -1.414180 0.317409 3 6 0 1.264999 -0.662057 -0.249329 4 6 0 1.257891 0.675580 -0.249064 5 1 0 0.088830 2.475010 0.002509 6 1 0 0.115139 -2.473910 0.001510 7 1 0 2.085462 -1.253032 -0.640885 8 1 0 2.072025 1.275400 -0.640380 9 1 0 0.168300 1.424315 1.425417 10 1 0 0.183551 -1.423066 1.424879 11 6 0 -1.253100 0.763743 -0.088418 12 6 0 -1.244946 -0.776995 -0.088526 13 1 0 -2.051141 1.131242 0.582959 14 1 0 -2.038888 -1.153010 0.582999 15 1 0 -1.522513 1.117212 -1.102958 16 1 0 -1.510869 -1.133146 -1.103049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456732 1.500341 0.000000 4 C 1.500341 2.456741 1.337656 0.000000 5 H 1.105960 3.901926 3.359759 2.160541 0.000000 6 H 3.901911 1.105960 2.160535 3.359756 4.948990 7 H 3.471561 2.213174 1.084309 2.134933 4.277708 8 H 2.213179 3.471568 2.134935 1.084308 2.405292 9 H 1.110878 3.047920 2.891448 2.133471 1.770576 10 H 3.047999 1.110880 2.133457 2.891471 4.150554 11 C 1.540030 2.594400 2.898209 2.517669 2.176574 12 C 2.594380 1.540033 2.517716 2.898266 3.516074 13 H 2.168166 3.341310 3.860753 3.442323 2.592703 14 H 3.341112 2.168159 3.442306 3.860676 4.245783 15 H 2.163795 3.323902 3.415363 2.941909 2.379517 16 H 3.324069 2.163801 2.942143 3.415672 4.098790 6 7 8 9 10 6 H 0.000000 7 H 2.405284 0.000000 8 H 4.277704 2.528467 0.000000 9 H 4.150482 3.887583 2.813159 0.000000 10 H 1.770575 2.813105 3.887588 2.847422 0.000000 11 C 3.516044 3.939364 3.409238 2.179089 3.022609 12 C 2.176571 3.409300 3.939437 3.022425 2.179084 13 H 4.245937 4.928899 4.303236 2.391975 3.496737 14 H 2.592824 4.303272 4.928836 3.496276 2.391845 15 H 4.098526 4.341549 3.627631 3.057097 3.969084 16 H 2.379412 3.627886 4.341921 3.969049 3.057046 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.105746 2.177662 0.000000 14 H 2.177661 1.105747 2.284285 0.000000 15 H 1.107617 2.166595 1.766907 2.874544 0.000000 16 H 2.166589 1.107617 2.874364 1.766905 2.250388 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 -1.414627 0.094112 0.318281 2 6 0 1.414601 0.094823 0.318214 3 6 0 0.668496 1.301514 -0.169890 4 6 0 -0.669159 1.301190 -0.169842 5 1 0 -2.474534 0.127193 0.004198 6 1 0 2.474455 0.128405 0.004003 7 1 0 1.263684 2.143070 -0.506434 8 1 0 -1.264783 2.142455 -0.506340 9 1 0 -1.423658 0.107044 1.429047 10 1 0 1.423763 0.107853 1.428980 11 6 0 -0.770086 -1.214448 -0.175611 12 6 0 0.770674 -1.214121 -0.175472 13 1 0 -1.141728 -2.053274 0.441582 14 1 0 1.142557 -2.052637 0.441999 15 1 0 -1.124768 -1.414372 -1.205682 16 1 0 1.125619 -1.414163 -1.205429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088529 4.6008554 2.5802369 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 146.4656744759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023350324E-02 A.U. after 9 cycles NFock= 8 Conv=0.25D-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 -0.000016917 -0.000095218 -0.000000545 2 6 -0.000017822 0.000095151 -0.000000609 3 6 -0.000050856 0.000060563 0.000013273 4 6 -0.000050151 -0.000061125 0.000013120 5 1 -0.000002720 0.000051280 -0.000024161 6 1 -0.000002173 -0.000051307 -0.000024245 7 1 0.000024883 -0.000016947 -0.000001888 8 1 0.000024671 0.000017175 -0.000001891 9 1 0.000019104 -0.000004869 0.000014297 10 1 0.000019051 0.000005031 0.000014275 11 6 0.000037974 -0.000024835 0.000007913 12 6 0.000037629 0.000025213 0.000008046 13 1 -0.000008996 -0.000004352 0.000006919 14 1 -0.000008939 0.000004278 0.000006948 15 1 -0.000002335 0.000003539 -0.000015752 16 1 -0.000002404 -0.000003576 -0.000015701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095218 RMS 0.000030987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067823 RMS 0.000016187 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-07 DEPred=-4.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27430 0.28299 0.30493 Eigenvalues --- 0.31274 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34541 0.35495 Eigenvalues --- 0.35968 0.58173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33597935D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14534 -0.08942 -0.14287 0.08696 Iteration 1 RMS(Cart)= 0.00016698 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R3 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R6 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R7 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R8 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R9 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R10 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R12 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A2 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A3 1.95123 0.00001 0.00004 0.00004 0.00008 1.95131 A4 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A5 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A6 1.91130 0.00001 0.00011 0.00008 0.00018 1.91149 A7 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A8 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A9 1.95128 0.00001 0.00004 0.00004 0.00008 1.95137 A10 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A11 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A12 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A13 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A14 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04004 A15 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A16 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A17 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04005 A18 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A19 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A20 1.90172 0.00001 0.00002 0.00002 0.00004 1.90176 A21 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A22 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A23 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A24 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A25 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A26 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -2.86811 0.00000 0.00022 0.00004 0.00026 -2.86785 D2 0.27709 0.00000 0.00063 -0.00014 0.00049 0.27758 D3 1.38620 0.00000 0.00022 0.00008 0.00030 1.38650 D4 -1.75178 0.00001 0.00063 -0.00011 0.00052 -1.75126 D5 -0.72526 -0.00001 0.00008 0.00005 0.00013 -0.72513 D6 2.41994 0.00000 0.00049 -0.00013 0.00035 2.42030 D7 0.68646 0.00001 -0.00007 -0.00004 -0.00011 0.68635 D8 2.83915 0.00000 -0.00009 -0.00006 -0.00015 2.83900 D9 -1.43846 0.00000 -0.00007 -0.00004 -0.00011 -1.43857 D10 2.84398 0.00000 -0.00018 -0.00002 -0.00020 2.84378 D11 -1.28651 -0.00001 -0.00021 -0.00004 -0.00025 -1.28676 D12 0.71906 0.00000 -0.00019 -0.00002 -0.00020 0.71886 D13 -1.41640 0.00001 -0.00013 0.00006 -0.00007 -1.41647 D14 0.73630 0.00000 -0.00016 0.00004 -0.00012 0.73618 D15 2.74187 0.00001 -0.00013 0.00006 -0.00007 2.74180 D16 2.86806 0.00000 -0.00022 -0.00005 -0.00026 2.86780 D17 -0.27717 0.00000 -0.00063 0.00014 -0.00049 -0.27766 D18 -1.38627 0.00000 -0.00022 -0.00008 -0.00030 -1.38657 D19 1.75168 -0.00001 -0.00063 0.00010 -0.00053 1.75115 D20 0.72519 0.00001 -0.00008 -0.00005 -0.00013 0.72507 D21 -2.42004 0.00000 -0.00049 0.00013 -0.00036 -2.42039 D22 -0.68610 -0.00001 0.00007 0.00005 0.00012 -0.68598 D23 -2.83880 0.00000 0.00010 0.00007 0.00017 -2.83863 D24 1.43883 0.00000 0.00007 0.00005 0.00012 1.43895 D25 -2.84364 0.00000 0.00019 0.00003 0.00022 -2.84343 D26 1.28685 0.00001 0.00021 0.00005 0.00026 1.28711 D27 -0.71872 0.00000 0.00019 0.00003 0.00022 -0.71850 D28 1.41675 -0.00001 0.00013 -0.00004 0.00009 1.41684 D29 -0.73594 0.00000 0.00016 -0.00003 0.00013 -0.73581 D30 -2.74151 -0.00001 0.00014 -0.00005 0.00009 -2.74142 D31 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D32 3.13771 -0.00001 -0.00044 0.00020 -0.00024 3.13746 D33 -3.13774 0.00001 0.00044 -0.00020 0.00024 -3.13750 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D36 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 D37 -2.12360 0.00000 0.00001 0.00000 0.00000 -2.12360 D38 -2.14652 0.00000 0.00000 -0.00002 -0.00002 -2.14654 D39 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D40 2.01331 0.00000 0.00001 -0.00001 -0.00001 2.01330 D41 2.12310 0.00000 -0.00001 -0.00001 -0.00002 2.12308 D42 -2.01382 0.00000 -0.00001 0.00000 -0.00001 -2.01383 D43 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.686779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R8 R(2,12) 1.54 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3377 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0843 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5408 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,15) 1.1076 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0828 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.6619 -DE/DX = 0.0 ! ! A3 A(4,1,11) 111.7973 -DE/DX = 0.0 ! ! A4 A(5,1,9) 106.0111 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.599 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.5096 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0823 -DE/DX = 0.0 ! ! A8 A(3,2,10) 108.6607 -DE/DX = 0.0 ! ! A9 A(3,2,12) 111.8003 -DE/DX = 0.0 ! ! A10 A(6,2,10) 106.0108 -DE/DX = 0.0 ! ! A11 A(6,2,12) 109.5985 -DE/DX = 0.0 ! ! A12 A(10,2,12) 109.5089 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8072 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8865 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3059 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8065 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.887 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3062 -DE/DX = 0.0 ! ! A19 A(1,11,12) 114.7283 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9603 -DE/DX = 0.0 ! ! A21 A(1,11,15) 108.5178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.6462 -DE/DX = 0.0 ! ! A23 A(12,11,15) 108.6837 -DE/DX = 0.0 ! ! A24 A(13,11,15) 105.9344 -DE/DX = 0.0 ! ! A25 A(2,12,11) 114.7295 -DE/DX = 0.0 ! ! A26 A(2,12,14) 108.9595 -DE/DX = 0.0 ! ! A27 A(2,12,16) 108.5181 -DE/DX = 0.0 ! ! A28 A(11,12,14) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,12,16) 108.6833 -DE/DX = 0.0 ! ! A30 A(14,12,16) 105.9342 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3306 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.8762 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 79.4236 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -100.3696 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -41.5544 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 138.6524 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) 39.3311 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 162.6714 -DE/DX = 0.0 ! ! D9 D(4,1,11,15) -82.4178 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 162.9481 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -73.7116 -DE/DX = 0.0 ! ! D12 D(5,1,11,15) 41.1992 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) -81.1535 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 42.1868 -DE/DX = 0.0 ! ! D15 D(9,1,11,15) 157.0976 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.328 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8805 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -79.4277 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 100.3639 -DE/DX = 0.0 ! ! D20 D(12,2,3,4) 41.5506 -DE/DX = 0.0 ! ! D21 D(12,2,3,7) -138.6578 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -39.3107 -DE/DX = 0.0 ! ! D23 D(3,2,12,14) -162.6511 -DE/DX = 0.0 ! ! D24 D(3,2,12,16) 82.4387 -DE/DX = 0.0 ! ! D25 D(6,2,12,11) -162.9287 -DE/DX = 0.0 ! ! D26 D(6,2,12,14) 73.7309 -DE/DX = 0.0 ! ! D27 D(6,2,12,16) -41.1794 -DE/DX = 0.0 ! ! D28 D(10,2,12,11) 81.1739 -DE/DX = 0.0 ! ! D29 D(10,2,12,14) -42.1665 -DE/DX = 0.0 ! ! D30 D(10,2,12,16) -157.0767 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0019 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7774 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7794 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D35 D(1,11,12,2) -0.014 -DE/DX = 0.0 ! ! D36 D(1,11,12,14) 122.9583 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -121.6734 -DE/DX = 0.0 ! ! D38 D(13,11,12,2) -122.9866 -DE/DX = 0.0 ! ! D39 D(13,11,12,14) -0.0143 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 115.354 -DE/DX = 0.0 ! ! D41 D(15,11,12,2) 121.6445 -DE/DX = 0.0 ! ! D42 D(15,11,12,14) -115.3832 -DE/DX = 0.0 ! ! D43 D(15,11,12,16) -0.0149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081975 1.415007 0.317937 2 6 0 0.097035 -1.414180 0.317409 3 6 0 1.264999 -0.662057 -0.249329 4 6 0 1.257891 0.675580 -0.249064 5 1 0 0.088830 2.475010 0.002509 6 1 0 0.115139 -2.473910 0.001510 7 1 0 2.085462 -1.253032 -0.640885 8 1 0 2.072025 1.275400 -0.640380 9 1 0 0.168300 1.424315 1.425417 10 1 0 0.183551 -1.423066 1.424879 11 6 0 -1.253100 0.763743 -0.088418 12 6 0 -1.244946 -0.776995 -0.088526 13 1 0 -2.051141 1.131242 0.582959 14 1 0 -2.038888 -1.153010 0.582999 15 1 0 -1.522513 1.117212 -1.102958 16 1 0 -1.510869 -1.133146 -1.103049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456732 1.500341 0.000000 4 C 1.500341 2.456741 1.337656 0.000000 5 H 1.105960 3.901926 3.359759 2.160541 0.000000 6 H 3.901911 1.105960 2.160535 3.359756 4.948990 7 H 3.471561 2.213174 1.084309 2.134933 4.277708 8 H 2.213179 3.471568 2.134935 1.084308 2.405292 9 H 1.110878 3.047920 2.891448 2.133471 1.770576 10 H 3.047999 1.110880 2.133457 2.891471 4.150554 11 C 1.540030 2.594400 2.898209 2.517669 2.176574 12 C 2.594380 1.540033 2.517716 2.898266 3.516074 13 H 2.168166 3.341310 3.860753 3.442323 2.592703 14 H 3.341112 2.168159 3.442306 3.860676 4.245783 15 H 2.163795 3.323902 3.415363 2.941909 2.379517 16 H 3.324069 2.163801 2.942143 3.415672 4.098790 6 7 8 9 10 6 H 0.000000 7 H 2.405284 0.000000 8 H 4.277704 2.528467 0.000000 9 H 4.150482 3.887583 2.813159 0.000000 10 H 1.770575 2.813105 3.887588 2.847422 0.000000 11 C 3.516044 3.939364 3.409238 2.179089 3.022609 12 C 2.176571 3.409300 3.939437 3.022425 2.179084 13 H 4.245937 4.928899 4.303236 2.391975 3.496737 14 H 2.592824 4.303272 4.928836 3.496276 2.391845 15 H 4.098526 4.341549 3.627631 3.057097 3.969084 16 H 2.379412 3.627886 4.341921 3.969049 3.057046 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.105746 2.177662 0.000000 14 H 2.177661 1.105747 2.284285 0.000000 15 H 1.107617 2.166595 1.766907 2.874544 0.000000 16 H 2.166589 1.107617 2.874364 1.766905 2.250388 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 -1.414627 0.094112 0.318281 2 6 0 1.414601 0.094823 0.318214 3 6 0 0.668496 1.301514 -0.169890 4 6 0 -0.669159 1.301190 -0.169842 5 1 0 -2.474534 0.127193 0.004198 6 1 0 2.474455 0.128405 0.004003 7 1 0 1.263684 2.143070 -0.506434 8 1 0 -1.264783 2.142455 -0.506340 9 1 0 -1.423658 0.107044 1.429047 10 1 0 1.423763 0.107853 1.428980 11 6 0 -0.770086 -1.214448 -0.175611 12 6 0 0.770674 -1.214121 -0.175472 13 1 0 -1.141728 -2.053274 0.441582 14 1 0 1.142557 -2.052637 0.441999 15 1 0 -1.124768 -1.414372 -1.205682 16 1 0 1.125619 -1.414163 -1.205429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088529 4.6008554 2.5802369 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859152 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 H 0.000000 0.877796 0.000000 0.000000 15 H 0.000000 0.000000 0.871823 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 Mulliken charges: 1 1 C -0.254794 2 C -0.254795 3 C -0.156156 4 C -0.156160 5 H 0.128690 6 H 0.128691 7 H 0.134427 8 H 0.134428 9 H 0.140848 10 H 0.140847 11 C -0.243391 12 C -0.243393 13 H 0.122203 14 H 0.122204 15 H 0.128177 16 H 0.128173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C 0.014743 3 C -0.021729 4 C -0.021732 11 C 0.006989 12 C 0.006985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656744759D+02 E-N=-2.509985827578D+02 KE=-2.116451017762D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|EJR15|12-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||ex ercise1_dielsalder_products_pm6||0,1|C,0.0819745703,1.4150074012,0.317 9374304|C,0.0970348249,-1.4141801358,0.317409309|C,1.2649988682,-0.662 0565961,-0.2493293768|C,1.2578914512,0.6755801813,-0.249063728|H,0.088 8300853,2.4750095568,0.0025093463|H,0.1151386475,-2.4739103325,0.00150 995|H,2.0854616373,-1.2530315503,-0.6408851453|H,2.0720247821,1.275399 5972,-0.6403798628|H,0.1682995548,1.424315045,1.4254171085|H,0.1835506 632,-1.4230655698,1.4248792493|C,-1.2530995186,0.7637433885,-0.0884181 019|C,-1.2449464745,-0.7769946907,-0.0885261027|H,-2.0511413999,1.1312 422763,0.5829590172|H,-2.0388875319,-1.1530099455,0.5829988934|H,-1.52 25133668,1.1172120959,-1.1029582991|H,-1.510868793,-1.1331457216,-1.10 30486877||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.505e -009|RMSF=3.099e-005|Dipole=-0.1779302,-0.0009834,0.0979103|PG=C01 [X( C6H10)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:26:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6.chk" --------------------------------- exercise1_dielsalder_products_pm6 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0819745703,1.4150074012,0.3179374304 C,0,0.0970348249,-1.4141801358,0.317409309 C,0,1.2649988682,-0.6620565961,-0.2493293768 C,0,1.2578914512,0.6755801813,-0.249063728 H,0,0.0888300853,2.4750095568,0.0025093463 H,0,0.1151386475,-2.4739103325,0.00150995 H,0,2.0854616373,-1.2530315503,-0.6408851453 H,0,2.0720247821,1.2753995972,-0.6403798628 H,0,0.1682995548,1.424315045,1.4254171085 H,0,0.1835506632,-1.4230655698,1.4248792493 C,0,-1.2530995186,0.7637433885,-0.0884181019 C,0,-1.2449464745,-0.7769946907,-0.0885261027 H,0,-2.0511413999,1.1312422763,0.5829590172 H,0,-2.0388875319,-1.1530099455,0.5829988934 H,0,-1.5225133668,1.1172120959,-1.1029582991 H,0,-1.510868793,-1.1331457216,-1.1030486877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1109 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.106 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.1109 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.54 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3377 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5408 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.0828 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 108.6619 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 111.7973 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 106.0111 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.599 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 109.5096 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.0823 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 108.6607 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 111.8003 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 106.0108 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 109.5985 calculate D2E/DX2 analytically ! ! A12 A(10,2,12) 109.5089 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.8072 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.8865 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 123.3059 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.8065 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 116.887 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 123.3062 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 114.7283 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.9603 calculate D2E/DX2 analytically ! ! A21 A(1,11,15) 108.5178 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.6462 calculate D2E/DX2 analytically ! ! A23 A(12,11,15) 108.6837 calculate D2E/DX2 analytically ! ! A24 A(13,11,15) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 114.7295 calculate D2E/DX2 analytically ! ! A26 A(2,12,14) 108.9595 calculate D2E/DX2 analytically ! ! A27 A(2,12,16) 108.5181 calculate D2E/DX2 analytically ! ! A28 A(11,12,14) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 108.6833 calculate D2E/DX2 analytically ! ! A30 A(14,12,16) 105.9342 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -164.3306 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 15.8762 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 79.4236 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -100.3696 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -41.5544 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 138.6524 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) 39.3311 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 162.6714 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,15) -82.4178 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 162.9481 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -73.7116 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,15) 41.1992 calculate D2E/DX2 analytically ! ! D13 D(9,1,11,12) -81.1535 calculate D2E/DX2 analytically ! ! D14 D(9,1,11,13) 42.1868 calculate D2E/DX2 analytically ! ! D15 D(9,1,11,15) 157.0976 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 164.328 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -15.8805 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -79.4277 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,7) 100.3639 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,4) 41.5506 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,7) -138.6578 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -39.3107 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,14) -162.6511 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,16) 82.4387 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,11) -162.9287 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,14) 73.7309 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,16) -41.1794 calculate D2E/DX2 analytically ! ! D28 D(10,2,12,11) 81.1739 calculate D2E/DX2 analytically ! ! D29 D(10,2,12,14) -42.1665 calculate D2E/DX2 analytically ! ! D30 D(10,2,12,16) -157.0767 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0019 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) 179.7774 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) -179.7794 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,2) -0.014 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,14) 122.9583 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -121.6734 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,2) -122.9866 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,14) -0.0143 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 115.354 calculate D2E/DX2 analytically ! ! D41 D(15,11,12,2) 121.6445 calculate D2E/DX2 analytically ! ! D42 D(15,11,12,14) -115.3832 calculate D2E/DX2 analytically ! ! D43 D(15,11,12,16) -0.0149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081975 1.415007 0.317937 2 6 0 0.097035 -1.414180 0.317409 3 6 0 1.264999 -0.662057 -0.249329 4 6 0 1.257891 0.675580 -0.249064 5 1 0 0.088830 2.475010 0.002509 6 1 0 0.115139 -2.473910 0.001510 7 1 0 2.085462 -1.253032 -0.640885 8 1 0 2.072025 1.275400 -0.640380 9 1 0 0.168300 1.424315 1.425417 10 1 0 0.183551 -1.423066 1.424879 11 6 0 -1.253100 0.763743 -0.088418 12 6 0 -1.244946 -0.776995 -0.088526 13 1 0 -2.051141 1.131242 0.582959 14 1 0 -2.038888 -1.153010 0.582999 15 1 0 -1.522513 1.117212 -1.102958 16 1 0 -1.510869 -1.133146 -1.103049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456732 1.500341 0.000000 4 C 1.500341 2.456741 1.337656 0.000000 5 H 1.105960 3.901926 3.359759 2.160541 0.000000 6 H 3.901911 1.105960 2.160535 3.359756 4.948990 7 H 3.471561 2.213174 1.084309 2.134933 4.277708 8 H 2.213179 3.471568 2.134935 1.084308 2.405292 9 H 1.110878 3.047920 2.891448 2.133471 1.770576 10 H 3.047999 1.110880 2.133457 2.891471 4.150554 11 C 1.540030 2.594400 2.898209 2.517669 2.176574 12 C 2.594380 1.540033 2.517716 2.898266 3.516074 13 H 2.168166 3.341310 3.860753 3.442323 2.592703 14 H 3.341112 2.168159 3.442306 3.860676 4.245783 15 H 2.163795 3.323902 3.415363 2.941909 2.379517 16 H 3.324069 2.163801 2.942143 3.415672 4.098790 6 7 8 9 10 6 H 0.000000 7 H 2.405284 0.000000 8 H 4.277704 2.528467 0.000000 9 H 4.150482 3.887583 2.813159 0.000000 10 H 1.770575 2.813105 3.887588 2.847422 0.000000 11 C 3.516044 3.939364 3.409238 2.179089 3.022609 12 C 2.176571 3.409300 3.939437 3.022425 2.179084 13 H 4.245937 4.928899 4.303236 2.391975 3.496737 14 H 2.592824 4.303272 4.928836 3.496276 2.391845 15 H 4.098526 4.341549 3.627631 3.057097 3.969084 16 H 2.379412 3.627886 4.341921 3.969049 3.057046 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.105746 2.177662 0.000000 14 H 2.177661 1.105747 2.284285 0.000000 15 H 1.107617 2.166595 1.766907 2.874544 0.000000 16 H 2.166589 1.107617 2.874364 1.766905 2.250388 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 -1.414627 0.094112 0.318281 2 6 0 1.414601 0.094823 0.318214 3 6 0 0.668496 1.301514 -0.169890 4 6 0 -0.669159 1.301190 -0.169842 5 1 0 -2.474534 0.127193 0.004198 6 1 0 2.474455 0.128405 0.004003 7 1 0 1.263684 2.143070 -0.506434 8 1 0 -1.264783 2.142455 -0.506340 9 1 0 -1.423658 0.107044 1.429047 10 1 0 1.423763 0.107853 1.428980 11 6 0 -0.770086 -1.214448 -0.175611 12 6 0 0.770674 -1.214121 -0.175472 13 1 0 -1.141728 -2.053274 0.441582 14 1 0 1.142557 -2.052637 0.441999 15 1 0 -1.124768 -1.414372 -1.205682 16 1 0 1.125619 -1.414163 -1.205429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088529 4.6008554 2.5802369 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 146.4656744759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_products_pm6.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=895192. 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) = -0.178023350415E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859152 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 H 0.000000 0.877796 0.000000 0.000000 15 H 0.000000 0.000000 0.871823 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 Mulliken charges: 1 1 C -0.254794 2 C -0.254795 3 C -0.156156 4 C -0.156160 5 H 0.128690 6 H 0.128691 7 H 0.134427 8 H 0.134428 9 H 0.140848 10 H 0.140847 11 C -0.243391 12 C -0.243393 13 H 0.122203 14 H 0.122204 15 H 0.128177 16 H 0.128173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C 0.014743 3 C -0.021729 4 C -0.021732 11 C 0.006989 12 C 0.006985 APT charges: 1 1 C -0.271749 2 C -0.271754 3 C -0.143331 4 C -0.143341 5 H 0.129018 6 H 0.129019 7 H 0.146463 8 H 0.146465 9 H 0.129669 10 H 0.129667 11 C -0.218682 12 C -0.218683 13 H 0.111873 14 H 0.111870 15 H 0.116735 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013062 2 C -0.013068 3 C 0.003132 4 C 0.003123 11 C 0.009926 12 C 0.009922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656744759D+02 E-N=-2.509985827569D+02 KE=-2.116451017768D+01 Exact polarizability: 57.668 0.005 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.004 25.545 0.000 -2.189 20.649 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 --- -43.2552 -2.4235 -0.8108 -0.0043 0.2581 0.6819 Low frequencies --- 3.2283 170.1318 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170195 2.1082841 5.5104638 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 -- -43.2544 170.1318 366.9303 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 0.04 -0.01 0.03 2 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 3 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 5 1 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 6 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 8 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 9 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 12 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 13 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 14 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 15 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 16 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6906 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 3 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 6 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 13 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 15 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6216 776.8240 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.04 0.01 0.02 0.12 -0.04 0.06 2 6 0.05 0.01 -0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 3 6 0.00 -0.04 0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 4 6 0.00 -0.04 0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 5 1 -0.11 0.05 0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 6 1 0.11 0.05 0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 7 1 -0.04 0.02 0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 8 1 0.04 0.02 0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 1 0.19 -0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 10 1 -0.19 -0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 11 6 -0.02 0.04 -0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 12 6 0.02 0.04 -0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 13 1 0.23 0.19 0.33 0.07 0.04 0.10 0.27 0.09 0.13 14 1 -0.23 0.19 0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 15 1 -0.22 -0.34 0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 16 1 0.22 -0.34 0.11 0.10 -0.13 0.04 0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0247 939.2883 987.4064 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 2 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 3 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 6 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 8 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 9 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 11 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 12 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 14 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 15 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 13 14 15 A A A Frequencies -- 989.4737 1048.8267 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 2 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 3 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 5 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 6 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 7 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 9 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 11 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 12 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 13 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 14 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 15 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 16 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7040 1143.1412 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 2 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 3 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 5 1 0.00 -0.31 0.01 -0.01 -0.50 0.01 -0.01 -0.18 0.01 6 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 7 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 8 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 9 1 0.05 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 10 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 11 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 12 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 13 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 14 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 15 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 16 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0888 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 0.01 0.08 -0.01 2 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 0.01 -0.08 0.01 3 6 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.03 -0.04 4 6 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 -0.03 0.04 5 1 0.00 0.27 0.02 -0.01 -0.03 0.04 0.01 0.24 0.00 6 1 0.00 0.27 0.02 0.01 -0.03 0.04 0.01 -0.24 0.00 7 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 -0.28 0.21 -0.05 8 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 -0.29 -0.21 0.05 9 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 0.03 0.45 -0.01 10 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 0.03 -0.45 0.01 11 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 0.01 -0.04 -0.06 12 6 0.03 0.02 0.05 0.10 0.03 -0.01 0.01 0.04 0.06 13 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 0.29 -0.12 -0.02 14 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 0.29 0.12 0.02 15 1 -0.26 0.24 0.08 0.00 -0.02 -0.02 -0.06 -0.01 -0.02 16 1 0.26 0.24 0.08 0.00 -0.02 -0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4826 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 2 6 0.00 -0.02 0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 3 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 4 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 5 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 6 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 0.10 0.11 0.40 7 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 0.02 0.00 0.00 8 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 9 1 0.00 0.30 0.02 0.18 0.11 0.00 0.41 -0.07 0.02 10 1 0.00 0.30 0.02 -0.18 0.11 0.00 0.41 0.07 -0.02 11 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 -0.01 -0.04 -0.01 12 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 13 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 14 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 15 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 16 1 -0.39 -0.34 -0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9468 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 -0.01 -0.01 2 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 6 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 10 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 11 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 12 6 0.03 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.05 0.02 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 14 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 15 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 -0.29 -0.36 0.19 16 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5483 1322.9227 1339.9967 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 3 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 6 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 7 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 13 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 14 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 15 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4529 1786.2608 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 2 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 3 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 4 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 5 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 6 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 7 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.02 0.01 8 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.01 -0.01 9 1 0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 10 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 11 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 13 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 0.15 0.33 -0.22 14 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.22 15 1 -0.32 0.17 0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 16 1 -0.32 -0.18 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1396 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1256 94.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 6 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 8 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 9 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 12 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 14 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 15 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.9556 2741.0029 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6578 43.8225 35.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 0.01 -0.03 0.51 -0.01 0.16 -0.12 0.00 -0.04 6 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 10 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 11 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 12 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 13 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 0.15 0.35 -0.27 14 1 -0.16 0.38 -0.29 -0.02 0.05 -0.04 -0.15 0.35 -0.27 15 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 16 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4810 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2208 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 6 1 -0.49 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 10 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 14 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 15 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58143 392.26210 699.44788 X -0.00322 0.99999 0.00000 Y 0.99999 0.00322 -0.00316 Z 0.00316 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631270D-49 -49.199785 -113.286691 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735006 -142.150104 Vib (Bot) 1 0.118448D+01 0.073527 0.169302 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323329D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016917 -0.000095219 -0.000000544 2 6 -0.000017822 0.000095151 -0.000000608 3 6 -0.000050856 0.000060563 0.000013273 4 6 -0.000050150 -0.000061125 0.000013120 5 1 -0.000002720 0.000051280 -0.000024161 6 1 -0.000002173 -0.000051308 -0.000024245 7 1 0.000024883 -0.000016947 -0.000001888 8 1 0.000024672 0.000017175 -0.000001891 9 1 0.000019104 -0.000004869 0.000014297 10 1 0.000019051 0.000005031 0.000014275 11 6 0.000037974 -0.000024835 0.000007913 12 6 0.000037629 0.000025213 0.000008046 13 1 -0.000008996 -0.000004352 0.000006919 14 1 -0.000008939 0.000004278 0.000006948 15 1 -0.000002335 0.000003539 -0.000015752 16 1 -0.000002404 -0.000003576 -0.000015701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095219 RMS 0.000030987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067823 RMS 0.000016187 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D43 D40 D42 D37 D41 1 0.24197 0.23750 0.23750 0.23504 0.23504 D39 D36 D38 D35 D30 1 0.23303 0.23057 0.23057 0.22811 -0.16985 Angle between quadratic step and forces= 66.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014706 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 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R6 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R7 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R8 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R9 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R10 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R11 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R12 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 A1 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A2 1.89651 -0.00001 0.00000 -0.00015 -0.00015 1.89636 A3 1.95123 0.00001 0.00000 0.00003 0.00003 1.95126 A4 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91278 A6 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A7 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93871 A8 1.89649 -0.00001 0.00000 -0.00017 -0.00017 1.89632 A9 1.95128 0.00001 0.00000 0.00008 0.00008 1.95136 A10 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A11 1.91286 -0.00001 0.00000 -0.00010 -0.00010 1.91276 A12 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A13 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A14 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A15 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A16 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A17 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A18 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A19 2.00239 -0.00001 0.00000 -0.00004 -0.00004 2.00235 A20 1.90172 0.00001 0.00000 0.00007 0.00007 1.90179 A21 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A22 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A25 2.00241 -0.00001 0.00000 -0.00002 -0.00002 2.00239 A26 1.90170 0.00001 0.00000 0.00006 0.00006 1.90176 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A28 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -2.86811 0.00000 0.00000 0.00005 0.00005 -2.86806 D2 0.27709 0.00000 0.00000 0.00031 0.00031 0.27740 D3 1.38620 0.00000 0.00000 0.00010 0.00010 1.38631 D4 -1.75178 0.00001 0.00000 0.00036 0.00036 -1.75142 D5 -0.72526 -0.00001 0.00000 -0.00006 -0.00006 -0.72533 D6 2.41994 0.00000 0.00000 0.00019 0.00019 2.42014 D7 0.68646 0.00001 0.00000 0.00022 0.00022 0.68667 D8 2.83915 0.00000 0.00000 0.00018 0.00018 2.83933 D9 -1.43846 0.00000 0.00000 0.00022 0.00022 -1.43824 D10 2.84398 0.00000 0.00000 0.00013 0.00013 2.84411 D11 -1.28651 -0.00001 0.00000 0.00009 0.00009 -1.28642 D12 0.71906 0.00000 0.00000 0.00013 0.00013 0.71919 D13 -1.41640 0.00001 0.00000 0.00025 0.00025 -1.41615 D14 0.73630 0.00000 0.00000 0.00021 0.00021 0.73651 D15 2.74187 0.00001 0.00000 0.00025 0.00025 2.74212 D16 2.86806 0.00000 0.00000 -0.00010 -0.00010 2.86796 D17 -0.27717 0.00000 0.00000 -0.00039 -0.00039 -0.27755 D18 -1.38627 0.00000 0.00000 -0.00017 -0.00017 -1.38645 D19 1.75168 -0.00001 0.00000 -0.00046 -0.00046 1.75122 D20 0.72519 0.00001 0.00000 0.00000 0.00000 0.72519 D21 -2.42004 0.00000 0.00000 -0.00029 -0.00029 -2.42032 D22 -0.68610 -0.00001 0.00000 0.00014 0.00014 -0.68596 D23 -2.83880 0.00000 0.00000 0.00017 0.00017 -2.83862 D24 1.43883 0.00000 0.00000 0.00014 0.00014 1.43897 D25 -2.84364 0.00000 0.00000 0.00021 0.00021 -2.84343 D26 1.28685 0.00001 0.00000 0.00025 0.00025 1.28709 D27 -0.71872 0.00000 0.00000 0.00021 0.00021 -0.71850 D28 1.41675 -0.00001 0.00000 0.00010 0.00010 1.41686 D29 -0.73594 0.00000 0.00000 0.00014 0.00014 -0.73580 D30 -2.74151 -0.00001 0.00000 0.00011 0.00011 -2.74140 D31 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D32 3.13771 -0.00001 0.00000 -0.00031 -0.00031 3.13740 D33 -3.13774 0.00001 0.00000 0.00027 0.00027 -3.13747 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00024 0.00000 0.00000 -0.00024 -0.00024 -0.00049 D36 2.14603 0.00000 0.00000 -0.00022 -0.00022 2.14581 D37 -2.12360 0.00000 0.00000 -0.00025 -0.00025 -2.12385 D38 -2.14652 0.00000 0.00000 -0.00027 -0.00027 -2.14679 D39 -0.00025 0.00000 0.00000 -0.00025 -0.00025 -0.00050 D40 2.01331 0.00000 0.00000 -0.00027 -0.00027 2.01303 D41 2.12310 0.00000 0.00000 -0.00025 -0.00025 2.12285 D42 -2.01382 0.00000 0.00000 -0.00023 -0.00023 -2.01405 D43 -0.00026 0.00000 0.00000 -0.00026 -0.00026 -0.00052 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.863035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R8 R(2,12) 1.54 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3377 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0843 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5408 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,15) 1.1076 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0828 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.6619 -DE/DX = 0.0 ! ! A3 A(4,1,11) 111.7973 -DE/DX = 0.0 ! ! A4 A(5,1,9) 106.0111 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.599 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.5096 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0823 -DE/DX = 0.0 ! ! A8 A(3,2,10) 108.6607 -DE/DX = 0.0 ! ! A9 A(3,2,12) 111.8003 -DE/DX = 0.0 ! ! A10 A(6,2,10) 106.0108 -DE/DX = 0.0 ! ! A11 A(6,2,12) 109.5985 -DE/DX = 0.0 ! ! A12 A(10,2,12) 109.5089 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8072 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8865 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3059 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8065 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.887 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3062 -DE/DX = 0.0 ! ! A19 A(1,11,12) 114.7283 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9603 -DE/DX = 0.0 ! ! A21 A(1,11,15) 108.5178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.6462 -DE/DX = 0.0 ! ! A23 A(12,11,15) 108.6837 -DE/DX = 0.0 ! ! A24 A(13,11,15) 105.9344 -DE/DX = 0.0 ! ! A25 A(2,12,11) 114.7295 -DE/DX = 0.0 ! ! A26 A(2,12,14) 108.9595 -DE/DX = 0.0 ! ! A27 A(2,12,16) 108.5181 -DE/DX = 0.0 ! ! A28 A(11,12,14) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,12,16) 108.6833 -DE/DX = 0.0 ! ! A30 A(14,12,16) 105.9342 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3306 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.8762 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 79.4236 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -100.3696 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -41.5544 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 138.6524 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) 39.3311 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 162.6714 -DE/DX = 0.0 ! ! D9 D(4,1,11,15) -82.4178 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 162.9481 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -73.7116 -DE/DX = 0.0 ! ! D12 D(5,1,11,15) 41.1992 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) -81.1535 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 42.1868 -DE/DX = 0.0 ! ! D15 D(9,1,11,15) 157.0976 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.328 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8805 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -79.4277 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 100.3639 -DE/DX = 0.0 ! ! D20 D(12,2,3,4) 41.5506 -DE/DX = 0.0 ! ! D21 D(12,2,3,7) -138.6578 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -39.3107 -DE/DX = 0.0 ! ! D23 D(3,2,12,14) -162.6511 -DE/DX = 0.0 ! ! D24 D(3,2,12,16) 82.4387 -DE/DX = 0.0 ! ! D25 D(6,2,12,11) -162.9287 -DE/DX = 0.0 ! ! D26 D(6,2,12,14) 73.7309 -DE/DX = 0.0 ! ! D27 D(6,2,12,16) -41.1794 -DE/DX = 0.0 ! ! D28 D(10,2,12,11) 81.1739 -DE/DX = 0.0 ! ! D29 D(10,2,12,14) -42.1665 -DE/DX = 0.0 ! ! D30 D(10,2,12,16) -157.0767 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0019 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7774 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7794 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D35 D(1,11,12,2) -0.014 -DE/DX = 0.0 ! ! D36 D(1,11,12,14) 122.9583 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -121.6734 -DE/DX = 0.0 ! ! D38 D(13,11,12,2) -122.9866 -DE/DX = 0.0 ! ! D39 D(13,11,12,14) -0.0143 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 115.354 -DE/DX = 0.0 ! ! D41 D(15,11,12,2) 121.6445 -DE/DX = 0.0 ! ! D42 D(15,11,12,14) -115.3832 -DE/DX = 0.0 ! ! D43 D(15,11,12,16) -0.0149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|EJR15|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerc ise1_dielsalder_products_pm6||0,1|C,0.0819745703,1.4150074012,0.317937 4304|C,0.0970348249,-1.4141801358,0.317409309|C,1.2649988682,-0.662056 5961,-0.2493293768|C,1.2578914512,0.6755801813,-0.249063728|H,0.088830 0853,2.4750095568,0.0025093463|H,0.1151386475,-2.4739103325,0.00150995 |H,2.0854616373,-1.2530315503,-0.6408851453|H,2.0720247821,1.275399597 2,-0.6403798628|H,0.1682995548,1.424315045,1.4254171085|H,0.1835506632 ,-1.4230655698,1.4248792493|C,-1.2530995186,0.7637433885,-0.0884181019 |C,-1.2449464745,-0.7769946907,-0.0885261027|H,-2.0511413999,1.1312422 763,0.5829590172|H,-2.0388875319,-1.1530099455,0.5829988934|H,-1.52251 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:26:35 2017.