Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9592. 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 27-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2474 0.77097 -0.09243 H 2.04847 1.14425 0.57197 H 1.50418 1.12722 -1.10932 C 1.24803 -0.76994 -0.09243 H 1.50506 -1.12598 -1.10934 H 2.04943 -1.14256 0.57193 C -0.08964 -1.40852 0.32673 H -0.17643 -1.39548 1.43451 H -0.10255 -2.47452 0.03171 C -1.25836 -0.66945 -0.25686 H -2.06817 -1.26728 -0.65963 C -1.25891 0.66839 -0.25689 H -2.06922 1.26553 -0.65969 C -0.09081 1.40846 0.32668 H -0.17761 1.3954 1.43445 H -0.1046 2.47443 0.0316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,7) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1112 estimate D2E/DX2 ! ! R9 R(7,9) 1.1061 estimate D2E/DX2 ! ! R10 R(7,10) 1.5009 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9693 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7133 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0387 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7554 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5462 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.469 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7554 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7133 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.4687 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9693 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.5462 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.0389 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.5252 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.6982 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.485 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0379 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7247 estimate D2E/DX2 ! ! A18 A(9,7,10) 111.2079 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.0362 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.5213 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4424 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4425 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.5214 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0361 estimate D2E/DX2 ! ! A25 A(1,14,12) 111.4856 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.5251 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6982 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7244 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2077 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0378 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.4898 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0027 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 122.9379 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0028 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.4844 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -121.5751 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 121.5697 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -122.9432 estimate D2E/DX2 ! ! D9 D(14,1,4,7) -0.0026 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -163.7568 estimate D2E/DX2 ! ! D11 D(2,1,14,15) -43.3842 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 72.6115 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 81.2344 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -158.393 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -42.3973 estimate D2E/DX2 ! ! D16 D(4,1,14,12) -40.4527 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 79.9199 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -164.0844 estimate D2E/DX2 ! ! D19 D(1,4,7,8) -79.9161 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 164.088 estimate D2E/DX2 ! ! D21 D(1,4,7,10) 40.4565 estimate D2E/DX2 ! ! D22 D(5,4,7,8) 158.397 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 42.401 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -81.2304 estimate D2E/DX2 ! ! D25 D(6,4,7,8) 43.388 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -72.608 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 163.7606 estimate D2E/DX2 ! ! D28 D(4,7,10,11) 137.3551 estimate D2E/DX2 ! ! D29 D(4,7,10,12) -42.7411 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -101.803 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 78.1008 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 14.5841 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -165.5122 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -179.8973 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -0.0003 estimate D2E/DX2 ! ! D36 D(11,10,12,13) -0.0001 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 179.8969 estimate D2E/DX2 ! ! D38 D(10,12,14,1) 42.7404 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -78.1016 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 165.5117 estimate D2E/DX2 ! ! D41 D(13,12,14,1) -137.3561 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 101.8019 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -14.5847 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247399 0.770968 -0.092427 2 1 0 2.048467 1.144247 0.571974 3 1 0 1.504182 1.127222 -1.109318 4 6 0 1.248030 -0.769938 -0.092431 5 1 0 1.505055 -1.125977 -1.109336 6 1 0 2.049434 -1.142564 0.571930 7 6 0 -0.089638 -1.408516 0.326732 8 1 0 -0.176428 -1.395478 1.434507 9 1 0 -0.102547 -2.474519 0.031710 10 6 0 -1.258357 -0.669447 -0.256862 11 1 0 -2.068172 -1.267275 -0.659631 12 6 0 -1.258911 0.668391 -0.256891 13 1 0 -2.069219 1.265531 -0.659686 14 6 0 -0.090808 1.408455 0.326677 15 1 0 -0.177605 1.395404 1.434452 16 1 0 -0.104597 2.474432 0.031600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767280 0.000000 4 C 1.540906 2.178586 2.167692 0.000000 5 H 2.167693 2.876807 2.253199 1.107665 0.000000 6 H 2.178586 2.286811 2.876773 1.105655 1.767280 7 C 2.591045 3.338897 3.321516 1.540401 2.164524 8 H 3.008704 3.484871 3.957210 2.179890 3.061234 9 H 3.517236 4.244315 4.105613 2.178317 2.388501 10 C 2.894935 3.861546 3.403869 2.513784 2.927726 11 H 3.933086 4.927373 4.324066 3.400920 3.604185 12 C 2.513794 3.442703 2.927771 2.894925 3.403811 13 H 3.400931 4.299655 3.604233 3.933072 4.323995 14 C 1.540401 2.169441 2.164525 2.591049 3.321484 15 H 2.179889 2.400488 3.061224 3.008739 3.957217 16 H 2.178317 2.587872 2.388480 3.517232 4.105564 6 7 8 9 10 6 H 0.000000 7 C 2.169443 0.000000 8 H 2.400514 1.111246 0.000000 9 H 2.587849 1.106150 1.771335 0.000000 10 C 3.442705 1.500903 2.135046 2.162743 0.000000 11 H 4.299648 2.215278 2.824986 2.408126 1.084169 12 C 3.861560 2.453846 2.879610 3.361302 1.337838 13 H 4.927383 3.470200 3.879339 4.281799 2.136330 14 C 3.338934 2.816971 3.016067 3.894179 2.453847 15 H 3.484957 3.016082 2.790882 4.116992 2.879614 16 H 4.244345 3.894177 4.116978 4.948951 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136330 0.000000 13 H 2.532806 1.084167 0.000000 14 C 3.470202 1.500903 2.215276 0.000000 15 H 3.879341 2.135044 2.824975 1.111247 0.000000 16 H 4.281798 2.162742 2.408123 1.106150 1.771334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770511 -1.212210 -0.180998 2 1 0 1.143489 -2.056703 0.427438 3 1 0 1.126683 -1.399442 -1.212990 4 6 0 -0.770395 -1.212275 -0.181024 5 1 0 -1.126516 -1.399487 -1.213037 6 1 0 -1.143322 -2.056828 0.427359 7 6 0 -1.408488 0.094058 0.328060 8 1 0 -1.395431 0.105380 1.439172 9 1 0 -2.474483 0.127371 0.034611 10 6 0 -0.668985 1.299455 -0.174792 11 1 0 -1.266512 2.134982 -0.521604 12 6 0 0.668853 1.299520 -0.174802 13 1 0 1.266295 2.135103 -0.521621 14 6 0 1.408483 0.094198 0.328047 15 1 0 1.395451 0.105537 1.439159 16 1 0 2.474468 0.127612 0.034574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174358 4.6014140 2.5921982 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 146.5309583764 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) = -0.175961632618E-02 A.U. after 12 cycles NFock= 11 Conv=0.21D-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 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156309 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243538 2 H 0.122246 3 H 0.128372 4 C -0.243538 5 H 0.128372 6 H 0.122246 7 C -0.254887 8 H 0.140913 9 H 0.128597 10 C -0.156309 11 H 0.134608 12 C -0.156309 13 H 0.134608 14 C -0.254888 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007079 4 C 0.007080 7 C 0.014622 10 C -0.021701 12 C -0.021701 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309583764D+02 E-N=-2.511310035303D+02 KE=-2.116453352301D+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 -0.000001070 0.000068634 0.000116105 2 1 -0.000052188 -0.000013534 -0.000005100 3 1 0.000008450 -0.000016672 0.000080322 4 6 -0.000001336 -0.000068251 0.000116173 5 1 0.000008404 0.000016542 0.000080236 6 1 -0.000052010 0.000013327 -0.000004935 7 6 -0.000016240 -0.000211763 -0.000190270 8 1 0.000015929 -0.000075296 -0.000233905 9 1 0.000001657 0.000219549 -0.000015180 10 6 -0.000011779 -0.000092746 0.000175496 11 1 0.000055325 0.000036537 0.000072378 12 6 -0.000010840 0.000092659 0.000175830 13 1 0.000054850 -0.000036254 0.000072162 14 6 -0.000016933 0.000211632 -0.000190009 15 1 0.000015863 0.000075265 -0.000234081 16 1 0.000001918 -0.000219628 -0.000015226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234081 RMS 0.000105558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235472 RMS 0.000076873 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 0.32468 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74261937D-05 EMin= 2.82118701D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573515 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00002142 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 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09318 -0.00008 0.00000 -0.00023 -0.00023 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.09318 -0.00008 0.00000 -0.00023 -0.00023 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R8 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R13 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R14 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R15 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A4 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.99786 0.00002 0.00000 0.00199 0.00197 1.99983 A7 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A9 1.99786 0.00002 0.00000 0.00199 0.00197 1.99983 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89449 0.00002 0.00000 -0.00029 -0.00028 1.89421 A12 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A13 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A14 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91428 A15 1.94578 0.00007 0.00000 0.00220 0.00219 1.94797 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A18 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A19 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A20 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A21 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A22 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A23 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A24 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A25 1.94579 0.00007 0.00000 0.00220 0.00219 1.94798 A26 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A27 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A28 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A29 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 D1 -2.01568 0.00000 0.00000 0.00092 0.00092 -2.01476 D2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D3 2.14567 0.00002 0.00000 0.00036 0.00036 2.14603 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 2.01558 0.00000 0.00000 -0.00092 -0.00092 2.01466 D6 -2.12189 0.00002 0.00000 -0.00056 -0.00056 -2.12245 D7 2.12179 -0.00002 0.00000 0.00056 0.00056 2.12235 D8 -2.14576 -0.00002 0.00000 -0.00036 -0.00036 -2.14612 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 -2.85809 0.00008 0.00000 0.00772 0.00772 -2.85038 D11 -0.75720 0.00001 0.00000 0.00821 0.00821 -0.74899 D12 1.26731 0.00000 0.00000 0.00718 0.00718 1.27449 D13 1.41781 0.00008 0.00000 0.00868 0.00869 1.42649 D14 -2.76448 0.00002 0.00000 0.00918 0.00917 -2.75530 D15 -0.73997 0.00001 0.00000 0.00815 0.00815 -0.73182 D16 -0.70603 0.00015 0.00000 0.00828 0.00828 -0.69775 D17 1.39487 0.00008 0.00000 0.00877 0.00877 1.40363 D18 -2.86381 0.00007 0.00000 0.00774 0.00774 -2.85607 D19 -1.39480 -0.00008 0.00000 -0.00877 -0.00877 -1.40357 D20 2.86388 -0.00007 0.00000 -0.00774 -0.00774 2.85613 D21 0.70610 -0.00015 0.00000 -0.00828 -0.00828 0.69782 D22 2.76455 -0.00002 0.00000 -0.00918 -0.00917 2.75537 D23 0.74004 -0.00001 0.00000 -0.00815 -0.00815 0.73189 D24 -1.41774 -0.00008 0.00000 -0.00869 -0.00869 -1.42642 D25 0.75726 -0.00001 0.00000 -0.00821 -0.00821 0.74906 D26 -1.26725 0.00000 0.00000 -0.00718 -0.00718 -1.27443 D27 2.85816 -0.00008 0.00000 -0.00772 -0.00772 2.85044 D28 2.39730 0.00010 0.00000 0.00651 0.00651 2.40381 D29 -0.74597 0.00015 0.00000 0.00867 0.00867 -0.73730 D30 -1.77680 0.00003 0.00000 0.00685 0.00685 -1.76995 D31 1.36312 0.00009 0.00000 0.00901 0.00901 1.37212 D32 0.25454 0.00001 0.00000 0.00577 0.00577 0.26031 D33 -2.88873 0.00007 0.00000 0.00793 0.00793 -2.88080 D34 -3.13980 -0.00006 0.00000 -0.00230 -0.00230 3.14108 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13979 0.00006 0.00000 0.00230 0.00230 -3.14109 D38 0.74596 -0.00015 0.00000 -0.00867 -0.00867 0.73729 D39 -1.36313 -0.00009 0.00000 -0.00901 -0.00901 -1.37214 D40 2.88872 -0.00007 0.00000 -0.00793 -0.00793 2.88079 D41 -2.39732 -0.00010 0.00000 -0.00651 -0.00651 -2.40383 D42 1.77678 -0.00003 0.00000 -0.00685 -0.00685 1.76993 D43 -0.25455 -0.00001 0.00000 -0.00577 -0.00578 -0.26033 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021752 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-8.785487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247705 0.771036 -0.090851 2 1 0 2.046748 1.144026 0.576026 3 1 0 1.508565 1.126667 -1.106787 4 6 0 1.248336 -0.770005 -0.090855 5 1 0 1.509436 -1.125418 -1.106805 6 1 0 2.047715 -1.142344 0.575981 7 6 0 -0.089430 -1.411287 0.323307 8 1 0 -0.175328 -1.406988 1.430835 9 1 0 -0.102182 -2.474748 0.020454 10 6 0 -1.259803 -0.669489 -0.252984 11 1 0 -2.071361 -1.266352 -0.653313 12 6 0 -1.260357 0.668432 -0.253014 13 1 0 -2.072408 1.264606 -0.653369 14 6 0 -0.090603 1.411226 0.323252 15 1 0 -0.176516 1.406915 1.430780 16 1 0 -0.104232 2.474660 0.020344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105584 0.000000 3 H 1.107541 1.766861 0.000000 4 C 1.541040 2.178463 2.167302 0.000000 5 H 2.167303 2.875935 2.252085 1.107541 0.000000 6 H 2.178464 2.286370 2.875900 1.105583 1.766862 7 C 2.592680 3.340172 3.322645 1.540258 2.164097 8 H 3.014024 3.489412 3.961620 2.179016 3.058976 9 H 3.517058 4.245242 4.103092 2.177714 2.385103 10 C 2.896376 3.861266 3.408668 2.515383 2.933525 11 H 3.934910 4.927476 4.329902 3.403397 3.612150 12 C 2.515393 3.442446 2.933570 2.896366 3.408609 13 H 3.403409 4.300395 3.612199 3.934896 4.329830 14 C 1.540258 2.168769 2.164099 2.592684 3.322613 15 H 2.179015 2.396376 3.058967 3.014060 3.961626 16 H 2.177713 2.589611 2.385083 3.517052 4.103042 6 7 8 9 10 6 H 0.000000 7 C 2.168771 0.000000 8 H 2.396401 1.110863 0.000000 9 H 2.589588 1.105817 1.770490 0.000000 10 C 3.442449 1.500716 2.134301 2.161901 0.000000 11 H 4.300388 2.214237 2.821063 2.406626 1.084037 12 C 3.861280 2.455289 2.884442 3.360912 1.337920 13 H 4.927487 3.470807 3.883328 4.280023 2.135733 14 C 3.340210 2.822513 3.029233 3.897770 2.455290 15 H 3.489500 3.029248 2.813903 4.130599 2.884445 16 H 4.245272 3.897768 4.130585 4.949408 3.360911 11 12 13 14 15 11 H 0.000000 12 C 2.135733 0.000000 13 H 2.530959 1.084037 0.000000 14 C 3.470808 1.500716 2.214235 0.000000 15 H 3.883328 2.134298 2.821052 1.110863 0.000000 16 H 4.280022 2.161900 2.406624 1.105817 1.770490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770574 -1.212949 -0.178879 2 1 0 1.143260 -2.055076 0.432874 3 1 0 1.126121 -1.405183 -1.210033 4 6 0 -0.770467 -1.213008 -0.178906 5 1 0 -1.125965 -1.405218 -1.210081 6 1 0 -1.143110 -2.055193 0.432794 7 6 0 -1.411259 0.094190 0.324096 8 1 0 -1.406941 0.105578 1.434892 9 1 0 -2.474711 0.127628 0.022795 10 6 0 -0.669021 1.300320 -0.172374 11 1 0 -1.265579 2.137132 -0.517338 12 6 0 0.668900 1.300379 -0.172384 13 1 0 1.265379 2.137244 -0.517356 14 6 0 1.411254 0.094320 0.324083 15 1 0 1.406962 0.105725 1.434879 16 1 0 2.474697 0.127850 0.022758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128076 4.6016608 2.5870887 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 146.5043029179 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000002 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) = -0.177221522875E-02 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000045954 -0.000075877 0.000031934 2 1 0.000013086 -0.000024341 0.000039657 3 1 0.000019705 -0.000005561 -0.000014267 4 6 -0.000046178 0.000075912 0.000031929 5 1 0.000019715 0.000005550 -0.000014304 6 1 0.000013124 0.000024323 0.000039685 7 6 -0.000043833 0.000105187 -0.000047345 8 1 -0.000035514 -0.000047900 0.000007215 9 1 0.000004745 0.000015000 -0.000086344 10 6 0.000186239 0.000175585 -0.000031939 11 1 -0.000098523 -0.000024873 0.000101041 12 6 0.000186710 -0.000175515 -0.000031722 13 1 -0.000098710 0.000024843 0.000100956 14 6 -0.000043886 -0.000105209 -0.000047296 15 1 -0.000035524 0.000047857 0.000007167 16 1 0.000004797 -0.000014982 -0.000086366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186710 RMS 0.000072327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201106 RMS 0.000042763 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=-8.79D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3266D-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 0.28575 0.30462 Eigenvalues --- 0.31567 0.32468 0.32672 0.32849 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36079 0.56124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.98070189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81818 -0.81818 Iteration 1 RMS(Cart)= 0.00792148 RMS(Int)= 0.00003171 Iteration 2 RMS(Cart)= 0.00003844 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 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R13 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R14 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R15 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R16 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A3 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A4 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00204 A7 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A8 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A13 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A14 1.91428 -0.00001 -0.00025 -0.00063 -0.00088 1.91341 A15 1.94797 0.00005 0.00179 0.00102 0.00278 1.95075 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A18 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93895 A19 2.04149 0.00000 -0.00096 -0.00029 -0.00124 2.04026 A20 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A21 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A22 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A23 2.08820 0.00001 0.00177 0.00073 0.00246 2.09067 A24 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A25 1.94798 0.00005 0.00179 0.00102 0.00278 1.95076 A26 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A27 1.91428 -0.00001 -0.00026 -0.00063 -0.00088 1.91341 A28 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A29 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93895 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 -2.01476 0.00000 0.00075 0.00033 0.00108 -2.01368 D2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D3 2.14603 0.00000 0.00029 -0.00030 -0.00001 2.14601 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 2.01466 0.00000 -0.00075 -0.00033 -0.00108 2.01358 D6 -2.12245 0.00000 -0.00046 -0.00063 -0.00109 -2.12354 D7 2.12235 0.00000 0.00046 0.00063 0.00109 2.12344 D8 -2.14612 0.00000 -0.00029 0.00030 0.00001 -2.14611 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 -2.85038 0.00004 0.00632 0.00369 0.01002 -2.84036 D11 -0.74899 0.00002 0.00672 0.00451 0.01123 -0.73776 D12 1.27449 0.00003 0.00588 0.00462 0.01051 1.28500 D13 1.42649 0.00002 0.00711 0.00345 0.01055 1.43705 D14 -2.75530 0.00000 0.00751 0.00426 0.01176 -2.74354 D15 -0.73182 0.00001 0.00667 0.00438 0.01104 -0.72078 D16 -0.69775 0.00005 0.00677 0.00310 0.00988 -0.68787 D17 1.40363 0.00003 0.00717 0.00392 0.01109 1.41472 D18 -2.85607 0.00004 0.00634 0.00403 0.01037 -2.84570 D19 -1.40357 -0.00003 -0.00717 -0.00391 -0.01109 -1.41465 D20 2.85613 -0.00004 -0.00634 -0.00403 -0.01037 2.84577 D21 0.69782 -0.00005 -0.00677 -0.00309 -0.00987 0.68794 D22 2.75537 0.00000 -0.00751 -0.00426 -0.01176 2.74361 D23 0.73189 -0.00001 -0.00667 -0.00438 -0.01104 0.72084 D24 -1.42642 -0.00002 -0.00711 -0.00344 -0.01055 -1.43698 D25 0.74906 -0.00002 -0.00671 -0.00451 -0.01122 0.73783 D26 -1.27443 -0.00003 -0.00588 -0.00462 -0.01050 -1.28493 D27 2.85044 -0.00004 -0.00632 -0.00369 -0.01001 2.84043 D28 2.40381 0.00007 0.00533 0.00914 0.01447 2.41828 D29 -0.73730 0.00004 0.00709 0.00323 0.01034 -0.72696 D30 -1.76995 0.00007 0.00560 0.01029 0.01589 -1.75406 D31 1.37212 0.00004 0.00737 0.00439 0.01176 1.38388 D32 0.26031 0.00006 0.00472 0.00990 0.01462 0.27494 D33 -2.88080 0.00002 0.00649 0.00399 0.01049 -2.87031 D34 3.14108 0.00004 -0.00188 0.00630 0.00441 -3.13769 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14109 -0.00004 0.00188 -0.00630 -0.00441 3.13769 D38 0.73729 -0.00004 -0.00709 -0.00324 -0.01034 0.72695 D39 -1.37214 -0.00004 -0.00737 -0.00439 -0.01176 -1.38389 D40 2.88079 -0.00002 -0.00649 -0.00400 -0.01049 2.87030 D41 -2.40383 -0.00007 -0.00533 -0.00914 -0.01447 -2.41830 D42 1.76993 -0.00007 -0.00560 -0.01029 -0.01589 1.75404 D43 -0.26033 -0.00006 -0.00473 -0.00990 -0.01463 -0.27495 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029390 0.001800 NO RMS Displacement 0.007917 0.001200 NO Predicted change in Energy=-6.979979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248565 0.770858 -0.088888 2 1 0 2.044659 1.142927 0.582086 3 1 0 1.515488 1.125783 -1.103487 4 6 0 1.249196 -0.769826 -0.088893 5 1 0 1.516357 -1.124528 -1.103508 6 1 0 2.045627 -1.141248 0.582039 7 6 0 -0.089046 -1.414119 0.318351 8 1 0 -0.175120 -1.421114 1.425715 9 1 0 -0.101454 -2.474387 0.004903 10 6 0 -1.260879 -0.669335 -0.249906 11 1 0 -2.077294 -1.265128 -0.642083 12 6 0 -1.261432 0.668277 -0.249935 13 1 0 -2.078341 1.263377 -0.642139 14 6 0 -0.090221 1.414058 0.318296 15 1 0 -0.176319 1.421042 1.425658 16 1 0 -0.103503 2.474299 0.004791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105625 0.000000 3 H 1.107534 1.766769 0.000000 4 C 1.540684 2.177522 2.166483 0.000000 5 H 2.166484 2.874314 2.250312 1.107534 0.000000 6 H 2.177522 2.284176 2.874279 1.105625 1.766770 7 C 2.594064 3.340769 3.323741 1.540082 2.163993 8 H 3.020868 3.494773 3.967582 2.178736 3.057127 9 H 3.516100 4.245457 4.099299 2.176828 2.380757 10 C 2.897825 3.860451 3.414566 2.517240 2.940897 11 H 3.938605 4.928268 4.340212 3.408354 3.625881 12 C 2.517249 3.442062 2.940943 2.897814 3.414505 13 H 3.408367 4.302600 3.625932 3.938590 4.340139 14 C 1.540082 2.168136 2.163994 2.594068 3.323709 15 H 2.178735 2.392009 3.057117 3.020904 3.967589 16 H 2.176827 2.592377 2.380736 3.516094 4.099247 6 7 8 9 10 6 H 0.000000 7 C 2.168137 0.000000 8 H 2.392035 1.110726 0.000000 9 H 2.592354 1.105700 1.770175 0.000000 10 C 3.442065 1.500270 2.133483 2.160418 0.000000 11 H 4.302592 2.213089 2.813963 2.405170 1.084116 12 C 3.860466 2.456381 2.890231 3.359587 1.337612 13 H 4.928280 3.471141 3.886485 4.277572 2.134822 14 C 3.340808 2.828177 3.044961 3.901070 2.456383 15 H 3.494863 3.044976 2.842157 4.147110 2.890235 16 H 4.245487 3.901067 4.147096 4.948686 3.359587 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.528505 1.084117 0.000000 14 C 3.471142 1.500270 2.213089 0.000000 15 H 3.886486 2.133480 2.813953 1.110726 0.000000 16 H 4.277571 2.160417 2.405169 1.105700 1.770174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770402 -1.214042 -0.175998 2 1 0 1.142174 -2.052994 0.440729 3 1 0 1.125242 -1.413258 -1.206063 4 6 0 -0.770282 -1.214109 -0.176026 5 1 0 -1.125069 -1.413303 -1.206113 6 1 0 -1.142002 -2.053124 0.440647 7 6 0 -1.414091 0.094432 0.319032 8 1 0 -1.421068 0.106921 1.429666 9 1 0 -2.474351 0.127975 0.007108 10 6 0 -0.668874 1.301081 -0.170314 11 1 0 -1.264365 2.141913 -0.507508 12 6 0 0.668738 1.301147 -0.170324 13 1 0 1.264140 2.142039 -0.507527 14 6 0 1.414086 0.094577 0.319019 15 1 0 1.421088 0.107086 1.429653 16 1 0 2.474335 0.128223 0.007070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100485 4.6013687 2.5814656 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 146.4776046026 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 -0.000003 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) = -0.177977871593E-02 A.U. after 9 cycles NFock= 8 Conv=0.77D-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 -0.000054460 0.000017581 0.000005401 2 1 0.000053774 0.000024808 0.000041469 3 1 -0.000003651 0.000033267 -0.000047453 4 6 -0.000054367 -0.000017805 0.000005381 5 1 -0.000003621 -0.000033205 -0.000047420 6 1 0.000053742 -0.000024704 0.000041390 7 6 0.000089505 0.000154811 -0.000017984 8 1 -0.000050195 -0.000002684 0.000103319 9 1 0.000029382 -0.000153566 -0.000080703 10 6 0.000029297 0.000033205 0.000037367 11 1 -0.000093672 -0.000069480 -0.000041360 12 6 0.000029095 -0.000033101 0.000037292 13 1 -0.000093553 0.000069319 -0.000041279 14 6 0.000089717 -0.000154714 -0.000018107 15 1 -0.000050201 0.000002663 0.000103390 16 1 0.000029207 0.000153604 -0.000080705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154811 RMS 0.000066770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169821 RMS 0.000042067 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 1.9520D-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 0.28576 0.30489 Eigenvalues --- 0.32023 0.32468 0.32681 0.32849 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34499 0.35495 Eigenvalues --- 0.37232 0.56195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97156333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06431 -0.00547 -0.05884 Iteration 1 RMS(Cart)= 0.00132682 RMS(Int)= 0.00000189 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 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R8 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R11 2.04868 0.00012 -0.00001 0.00037 0.00036 2.04905 R12 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R14 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90171 A4 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00029 1.89400 A6 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A7 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A12 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A13 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A14 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A15 1.95075 0.00002 0.00031 0.00020 0.00051 1.95125 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A18 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A19 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A20 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A21 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A22 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A23 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A24 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A25 1.95076 0.00002 0.00031 0.00020 0.00051 1.95126 A26 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A27 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A28 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A29 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 -2.01368 -0.00001 0.00012 -0.00005 0.00007 -2.01361 D2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D3 2.14601 0.00000 0.00002 0.00019 0.00021 2.14622 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 2.01358 0.00001 -0.00012 0.00005 -0.00007 2.01351 D6 -2.12354 0.00001 -0.00010 0.00024 0.00014 -2.12340 D7 2.12344 -0.00001 0.00010 -0.00024 -0.00014 2.12330 D8 -2.14611 0.00000 -0.00002 -0.00019 -0.00021 -2.14632 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 -2.84036 0.00000 0.00110 0.00032 0.00142 -2.83894 D11 -0.73776 -0.00001 0.00120 0.00047 0.00168 -0.73609 D12 1.28500 0.00000 0.00110 0.00061 0.00171 1.28671 D13 1.43705 0.00000 0.00119 0.00044 0.00163 1.43868 D14 -2.74354 0.00000 0.00130 0.00059 0.00189 -2.74165 D15 -0.72078 0.00001 0.00119 0.00073 0.00192 -0.71885 D16 -0.68787 0.00000 0.00112 0.00051 0.00163 -0.68624 D17 1.41472 -0.00001 0.00123 0.00066 0.00189 1.41661 D18 -2.84570 0.00000 0.00112 0.00080 0.00192 -2.84378 D19 -1.41465 0.00001 -0.00123 -0.00066 -0.00188 -1.41654 D20 2.84577 0.00000 -0.00112 -0.00080 -0.00192 2.84385 D21 0.68794 0.00000 -0.00112 -0.00051 -0.00163 0.68632 D22 2.74361 0.00000 -0.00130 -0.00059 -0.00189 2.74172 D23 0.72084 -0.00001 -0.00119 -0.00073 -0.00192 0.71892 D24 -1.43698 0.00000 -0.00119 -0.00044 -0.00163 -1.43861 D25 0.73783 0.00001 -0.00120 -0.00047 -0.00168 0.73616 D26 -1.28493 0.00000 -0.00110 -0.00061 -0.00171 -1.28664 D27 2.84043 0.00000 -0.00110 -0.00032 -0.00142 2.83901 D28 2.41828 -0.00001 0.00131 0.00038 0.00170 2.41998 D29 -0.72696 0.00000 0.00117 0.00055 0.00173 -0.72523 D30 -1.75406 0.00002 0.00142 0.00089 0.00232 -1.75174 D31 1.38388 0.00003 0.00129 0.00107 0.00235 1.38623 D32 0.27494 0.00002 0.00128 0.00090 0.00218 0.27712 D33 -2.87031 0.00003 0.00114 0.00108 0.00222 -2.86809 D34 -3.13769 -0.00001 0.00015 -0.00018 -0.00004 -3.13773 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13769 0.00001 -0.00015 0.00018 0.00004 3.13772 D38 0.72695 0.00000 -0.00117 -0.00055 -0.00173 0.72522 D39 -1.38389 -0.00003 -0.00129 -0.00107 -0.00235 -1.38625 D40 2.87030 -0.00003 -0.00114 -0.00108 -0.00222 2.86808 D41 -2.41830 0.00001 -0.00131 -0.00038 -0.00170 -2.42000 D42 1.75404 -0.00002 -0.00142 -0.00089 -0.00232 1.75172 D43 -0.27495 -0.00002 -0.00128 -0.00090 -0.00218 -0.27714 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005361 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.288152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248725 0.770896 -0.088476 2 1 0 2.044563 1.142981 0.582991 3 1 0 1.516271 1.125822 -1.103001 4 6 0 1.249355 -0.769864 -0.088482 5 1 0 1.517139 -1.124565 -1.103024 6 1 0 2.045531 -1.141304 0.582942 7 6 0 -0.088916 -1.414644 0.317702 8 1 0 -0.175316 -1.423746 1.425178 9 1 0 -0.100961 -2.474539 0.002067 10 6 0 -1.261188 -0.669357 -0.249174 11 1 0 -2.078254 -1.265110 -0.640592 12 6 0 -1.261741 0.668299 -0.249204 13 1 0 -2.079300 1.263357 -0.640648 14 6 0 -0.090092 1.414584 0.317646 15 1 0 -0.176519 1.423675 1.425121 16 1 0 -0.103011 2.474451 0.001954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166592 0.000000 5 H 2.166593 2.874472 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874436 1.105746 1.766907 7 C 2.594388 3.341191 3.324003 1.540031 2.163797 8 H 3.022499 3.496460 3.969063 2.179087 3.057077 9 H 3.516062 4.245845 4.098685 2.176573 2.379475 10 C 2.898243 3.860707 3.415548 2.517688 2.942002 11 H 3.939408 4.928861 4.341773 3.409263 3.627733 12 C 2.517697 3.442313 2.942049 2.898232 3.415486 13 H 3.409276 4.303258 3.627784 3.939393 4.341698 14 C 1.540032 2.168162 2.163799 2.594392 3.323969 15 H 2.179086 2.391897 3.057066 3.022536 3.969070 16 H 2.176572 2.592776 2.379454 3.516056 4.098631 6 7 8 9 10 6 H 0.000000 7 C 2.168163 0.000000 8 H 2.391923 1.110879 0.000000 9 H 2.592751 1.105960 1.770576 0.000000 10 C 3.442316 1.500341 2.133466 2.160539 0.000000 11 H 4.303250 2.213177 2.813137 2.405289 1.084309 12 C 3.860722 2.456736 2.891457 3.359758 1.337656 13 H 4.928874 3.471564 3.887585 4.277706 2.134934 14 C 3.341231 2.829228 3.047951 3.901920 2.456738 15 H 3.496553 3.047967 2.847422 4.150525 2.891462 16 H 4.245876 3.901917 4.150511 4.948990 3.359757 11 12 13 14 15 11 H 0.000000 12 C 2.134934 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471565 1.500341 2.213176 0.000000 15 H 3.887586 2.133463 2.813127 1.110879 0.000000 16 H 4.277706 2.160538 2.405287 1.105960 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770440 -1.214251 -0.175528 2 1 0 1.142228 -2.052890 0.441832 3 1 0 1.125281 -1.414245 -1.205530 4 6 0 -0.770319 -1.214318 -0.175556 5 1 0 -1.125107 -1.414289 -1.205581 6 1 0 -1.142057 -2.053021 0.441748 7 6 0 -1.414617 0.094395 0.318254 8 1 0 -1.423700 0.107366 1.429020 9 1 0 -2.474503 0.127674 0.004120 10 6 0 -0.668896 1.301319 -0.169861 11 1 0 -1.264346 2.142699 -0.506378 12 6 0 0.668760 1.301386 -0.169871 13 1 0 1.264121 2.142826 -0.506397 14 6 0 1.414611 0.094541 0.318241 15 1 0 1.423721 0.107532 1.429007 16 1 0 2.474487 0.127924 0.004081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088525 4.6008552 2.5802367 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 146.4656722607 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 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) = -0.178023340229E-02 A.U. after 9 cycles NFock= 8 Conv=0.18D-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 -0.000037912 -0.000024982 0.000007961 2 1 0.000008986 -0.000004301 0.000006961 3 1 0.000002373 0.000003556 -0.000015690 4 6 -0.000037865 0.000024899 0.000007942 5 1 0.000002355 -0.000003529 -0.000015679 6 1 0.000008967 0.000004326 0.000006919 7 6 0.000017355 0.000095292 -0.000000609 8 1 -0.000019088 0.000004952 0.000014298 9 1 0.000002480 -0.000051309 -0.000024208 10 6 0.000050590 0.000060861 0.000013239 11 1 -0.000024813 -0.000017078 -0.000001909 12 6 0.000050475 -0.000060800 0.000013194 13 1 -0.000024746 0.000017027 -0.000001870 14 6 0.000017508 -0.000095274 -0.000000672 15 1 -0.000019088 -0.000004951 0.000014333 16 1 0.000002423 0.000051311 -0.000024209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095292 RMS 0.000031005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067848 RMS 0.000016196 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= -4.55D-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 --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27432 0.28297 0.30493 Eigenvalues --- 0.31274 0.32468 0.32763 0.32849 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34543 0.35495 Eigenvalues --- 0.35970 0.58177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34050706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14527 -0.08932 -0.14295 0.08699 Iteration 1 RMS(Cart)= 0.00016704 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 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R12 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R13 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R14 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R15 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A4 1.89688 0.00001 0.00001 0.00000 0.00000 1.89689 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A7 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00241 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A12 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A13 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A14 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A15 1.95125 0.00001 0.00004 0.00004 0.00008 1.95133 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A18 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A19 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A20 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A21 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A22 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A23 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A24 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A25 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A26 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A27 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A28 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A29 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 -2.01361 0.00000 -0.00001 0.00000 0.00000 -2.01362 D2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D3 2.14622 0.00000 0.00000 0.00001 0.00001 2.14623 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 2.01351 0.00000 0.00001 -0.00001 0.00000 2.01351 D6 -2.12340 0.00000 0.00001 0.00000 0.00001 -2.12339 D7 2.12330 0.00000 -0.00001 -0.00001 -0.00001 2.12328 D8 -2.14632 0.00000 0.00000 -0.00001 -0.00001 -2.14634 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 -2.83894 0.00000 0.00010 0.00007 0.00016 -2.83878 D11 -0.73609 0.00000 0.00016 -0.00003 0.00013 -0.73596 D12 1.28671 0.00001 0.00021 0.00005 0.00026 1.28697 D13 1.43868 0.00000 0.00007 0.00004 0.00012 1.43880 D14 -2.74165 -0.00001 0.00013 -0.00005 0.00008 -2.74157 D15 -0.71885 0.00000 0.00019 0.00002 0.00021 -0.71864 D16 -0.68624 -0.00001 0.00007 0.00005 0.00012 -0.68613 D17 1.41661 -0.00001 0.00013 -0.00005 0.00008 1.41669 D18 -2.84378 0.00000 0.00019 0.00003 0.00021 -2.84357 D19 -1.41654 0.00001 -0.00013 0.00005 -0.00008 -1.41662 D20 2.84385 0.00000 -0.00019 -0.00002 -0.00021 2.84364 D21 0.68632 0.00001 -0.00007 -0.00004 -0.00011 0.68620 D22 2.74172 0.00001 -0.00013 0.00005 -0.00008 2.74164 D23 0.71892 0.00000 -0.00019 -0.00002 -0.00021 0.71871 D24 -1.43861 0.00000 -0.00007 -0.00004 -0.00011 -1.43872 D25 0.73616 0.00000 -0.00016 0.00003 -0.00013 0.73603 D26 -1.28664 -0.00001 -0.00021 -0.00004 -0.00025 -1.28690 D27 2.83901 0.00000 -0.00010 -0.00006 -0.00016 2.83885 D28 2.41998 0.00000 0.00049 -0.00013 0.00036 2.42033 D29 -0.72523 -0.00001 0.00008 0.00005 0.00013 -0.72511 D30 -1.75174 0.00001 0.00063 -0.00011 0.00052 -1.75122 D31 1.38623 0.00000 0.00022 0.00008 0.00030 1.38653 D32 0.27712 0.00000 0.00063 -0.00014 0.00049 0.27761 D33 -2.86809 0.00000 0.00022 0.00004 0.00026 -2.86783 D34 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13749 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13772 -0.00001 -0.00044 0.00020 -0.00024 3.13748 D38 0.72522 0.00001 -0.00008 -0.00005 -0.00013 0.72509 D39 -1.38625 0.00000 -0.00022 -0.00008 -0.00030 -1.38654 D40 2.86808 0.00000 -0.00022 -0.00004 -0.00026 2.86782 D41 -2.42000 0.00000 -0.00049 0.00013 -0.00036 -2.42035 D42 1.75172 -0.00001 -0.00063 0.00011 -0.00053 1.75119 D43 -0.27714 0.00000 -0.00063 0.00014 -0.00049 -0.27763 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.690852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9598 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.729 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6835 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7288 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5179 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.96 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5093 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5988 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.7985 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0109 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6614 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0826 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8868 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8068 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3061 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8069 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8867 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7991 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5092 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5987 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6612 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0825 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3716 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0029 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.9696 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.003 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3657 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.6619 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.656 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9753 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -0.0028 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.6592 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.1746 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.7232 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.4304 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.085 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.1873 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.3188 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1658 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9365 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.1616 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.9404 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.323 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0893 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1913 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4261 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1787 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7193 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.6633 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6546 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5529 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3673 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4252 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.8779 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3296 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7786 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0004 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7782 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 41.5521 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.426 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.329 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6557 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3662 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -15.8788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248725 0.770896 -0.088476 2 1 0 2.044563 1.142981 0.582991 3 1 0 1.516271 1.125822 -1.103001 4 6 0 1.249355 -0.769864 -0.088482 5 1 0 1.517139 -1.124565 -1.103024 6 1 0 2.045531 -1.141304 0.582942 7 6 0 -0.088916 -1.414644 0.317702 8 1 0 -0.175316 -1.423746 1.425178 9 1 0 -0.100961 -2.474539 0.002067 10 6 0 -1.261188 -0.669357 -0.249174 11 1 0 -2.078254 -1.265110 -0.640592 12 6 0 -1.261741 0.668299 -0.249204 13 1 0 -2.079300 1.263357 -0.640648 14 6 0 -0.090092 1.414584 0.317646 15 1 0 -0.176519 1.423675 1.425121 16 1 0 -0.103011 2.474451 0.001954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166592 0.000000 5 H 2.166593 2.874472 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874436 1.105746 1.766907 7 C 2.594388 3.341191 3.324003 1.540031 2.163797 8 H 3.022499 3.496460 3.969063 2.179087 3.057077 9 H 3.516062 4.245845 4.098685 2.176573 2.379475 10 C 2.898243 3.860707 3.415548 2.517688 2.942002 11 H 3.939408 4.928861 4.341773 3.409263 3.627733 12 C 2.517697 3.442313 2.942049 2.898232 3.415486 13 H 3.409276 4.303258 3.627784 3.939393 4.341698 14 C 1.540032 2.168162 2.163799 2.594392 3.323969 15 H 2.179086 2.391897 3.057066 3.022536 3.969070 16 H 2.176572 2.592776 2.379454 3.516056 4.098631 6 7 8 9 10 6 H 0.000000 7 C 2.168163 0.000000 8 H 2.391923 1.110879 0.000000 9 H 2.592751 1.105960 1.770576 0.000000 10 C 3.442316 1.500341 2.133466 2.160539 0.000000 11 H 4.303250 2.213177 2.813137 2.405289 1.084309 12 C 3.860722 2.456736 2.891457 3.359758 1.337656 13 H 4.928874 3.471564 3.887585 4.277706 2.134934 14 C 3.341231 2.829228 3.047951 3.901920 2.456738 15 H 3.496553 3.047967 2.847422 4.150525 2.891462 16 H 4.245876 3.901917 4.150511 4.948990 3.359757 11 12 13 14 15 11 H 0.000000 12 C 2.134934 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471565 1.500341 2.213176 0.000000 15 H 3.887586 2.133463 2.813127 1.110879 0.000000 16 H 4.277706 2.160538 2.405287 1.105960 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770440 -1.214251 -0.175528 2 1 0 1.142228 -2.052890 0.441832 3 1 0 1.125281 -1.414245 -1.205530 4 6 0 -0.770319 -1.214318 -0.175556 5 1 0 -1.125107 -1.414289 -1.205581 6 1 0 -1.142057 -2.053021 0.441748 7 6 0 -1.414617 0.094395 0.318254 8 1 0 -1.423700 0.107366 1.429020 9 1 0 -2.474503 0.127674 0.004120 10 6 0 -0.668896 1.301319 -0.169861 11 1 0 -1.264346 2.142699 -0.506378 12 6 0 0.668760 1.301386 -0.169871 13 1 0 1.264121 2.142826 -0.506397 14 6 0 1.414611 0.094541 0.318241 15 1 0 1.423721 0.107532 1.429007 16 1 0 2.474487 0.127924 0.004081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088525 4.6008552 2.5802367 ********************************************************************** 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 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156158 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128175 4 C -0.243392 5 H 0.128175 6 H 0.122204 7 C -0.254794 8 H 0.140848 9 H 0.128690 10 C -0.156158 11 H 0.134428 12 C -0.156158 13 H 0.134428 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 4 C 0.006987 7 C 0.014744 10 C -0.021731 12 C -0.021730 14 C 0.014743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656722607D+02 E-N=-2.509985786425D+02 KE=-2.116451003174D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|ZL8215|27-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2487246958,0.7708957136,-0.0884764647|H,2.04456254 41,1.1429813735,0.5829913126|H,1.5162712437,1.1258224311,-1.1030014253 |C,1.2493550794,-0.7698637203,-0.0884824326|H,1.5171387117,-1.12456535 71,-1.1030237681|H,2.0455308913,-1.1413036287,0.5829421034|C,-0.088916 004,-1.4146440408,0.3177020357|H,-0.1753162905,-1.4237464325,1.4251781 789|H,-0.1009613143,-2.4745385873,0.0020670028|C,-1.2611882253,-0.6693 570184,-0.249174093|H,-2.0782537695,-1.2651097254,-0.6405917637|C,-1.2 617413592,0.6682985542,-0.2492035881|H,-2.0793001918,1.2633570972,-0.6 406482405|C,-0.0900917754,1.4145835518,0.3176463346|H,-0.1765185425,1. 4236748319,1.4251207545|H,-0.1030106936,2.4744509571,0.0019540534||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=1.825e-009|RMSF=3.1 00e-005|Dipole=0.1779335,0.0000795,0.097909|PG=C01 [X(C6H10)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 16:03:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2487246958,0.7708957136,-0.0884764647 H,0,2.0445625441,1.1429813735,0.5829913126 H,0,1.5162712437,1.1258224311,-1.1030014253 C,0,1.2493550794,-0.7698637203,-0.0884824326 H,0,1.5171387117,-1.1245653571,-1.1030237681 H,0,2.0455308913,-1.1413036287,0.5829421034 C,0,-0.088916004,-1.4146440408,0.3177020357 H,0,-0.1753162905,-1.4237464325,1.4251781789 H,0,-0.1009613143,-2.4745385873,0.0020670028 C,0,-1.2611882253,-0.6693570184,-0.249174093 H,0,-2.0782537695,-1.2651097254,-0.6405917637 C,0,-1.2617413592,0.6682985542,-0.2492035881 H,0,-2.0793001918,1.2633570972,-0.6406482405 C,0,-0.0900917754,1.4145835518,0.3176463346 H,0,-0.1765185425,1.4236748319,1.4251207545 H,0,-0.1030106936,2.4744509571,0.0019540534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3377 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.9598 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6835 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.518 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 114.729 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6835 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6461 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 114.7288 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 108.5179 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.96 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.5093 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.5988 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 111.7985 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0109 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6614 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 111.0826 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 116.8868 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8068 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 123.3061 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 123.306 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8069 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8867 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 111.7991 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5092 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5987 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6612 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0825 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0109 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3716 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0029 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 122.9696 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.003 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.3657 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -121.6619 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 121.656 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -122.9753 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) -0.0028 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -162.6592 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -42.1746 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 73.7232 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 82.4304 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -157.085 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -41.1873 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -39.3188 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 81.1658 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -162.9365 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -81.1616 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 162.9404 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 39.323 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 157.0893 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 41.1913 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -82.4261 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 42.1787 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -73.7193 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 162.6633 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 138.6546 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -41.5529 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -100.3673 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 79.4252 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 15.8779 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -164.3296 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -179.7786 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0004 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.7782 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 41.5521 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -79.426 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 164.329 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -138.6557 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 100.3662 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -15.8788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248725 0.770896 -0.088476 2 1 0 2.044563 1.142981 0.582991 3 1 0 1.516271 1.125822 -1.103001 4 6 0 1.249355 -0.769864 -0.088482 5 1 0 1.517139 -1.124565 -1.103024 6 1 0 2.045531 -1.141304 0.582942 7 6 0 -0.088916 -1.414644 0.317702 8 1 0 -0.175316 -1.423746 1.425178 9 1 0 -0.100961 -2.474539 0.002067 10 6 0 -1.261188 -0.669357 -0.249174 11 1 0 -2.078254 -1.265110 -0.640592 12 6 0 -1.261741 0.668299 -0.249204 13 1 0 -2.079300 1.263357 -0.640648 14 6 0 -0.090092 1.414584 0.317646 15 1 0 -0.176519 1.423675 1.425121 16 1 0 -0.103011 2.474451 0.001954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166592 0.000000 5 H 2.166593 2.874472 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874436 1.105746 1.766907 7 C 2.594388 3.341191 3.324003 1.540031 2.163797 8 H 3.022499 3.496460 3.969063 2.179087 3.057077 9 H 3.516062 4.245845 4.098685 2.176573 2.379475 10 C 2.898243 3.860707 3.415548 2.517688 2.942002 11 H 3.939408 4.928861 4.341773 3.409263 3.627733 12 C 2.517697 3.442313 2.942049 2.898232 3.415486 13 H 3.409276 4.303258 3.627784 3.939393 4.341698 14 C 1.540032 2.168162 2.163799 2.594392 3.323969 15 H 2.179086 2.391897 3.057066 3.022536 3.969070 16 H 2.176572 2.592776 2.379454 3.516056 4.098631 6 7 8 9 10 6 H 0.000000 7 C 2.168163 0.000000 8 H 2.391923 1.110879 0.000000 9 H 2.592751 1.105960 1.770576 0.000000 10 C 3.442316 1.500341 2.133466 2.160539 0.000000 11 H 4.303250 2.213177 2.813137 2.405289 1.084309 12 C 3.860722 2.456736 2.891457 3.359758 1.337656 13 H 4.928874 3.471564 3.887585 4.277706 2.134934 14 C 3.341231 2.829228 3.047951 3.901920 2.456738 15 H 3.496553 3.047967 2.847422 4.150525 2.891462 16 H 4.245876 3.901917 4.150511 4.948990 3.359757 11 12 13 14 15 11 H 0.000000 12 C 2.134934 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471565 1.500341 2.213176 0.000000 15 H 3.887586 2.133463 2.813127 1.110879 0.000000 16 H 4.277706 2.160538 2.405287 1.105960 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770440 -1.214251 -0.175528 2 1 0 1.142228 -2.052890 0.441832 3 1 0 1.125281 -1.414245 -1.205530 4 6 0 -0.770319 -1.214318 -0.175556 5 1 0 -1.125107 -1.414289 -1.205581 6 1 0 -1.142057 -2.053021 0.441748 7 6 0 -1.414617 0.094395 0.318254 8 1 0 -1.423700 0.107366 1.429020 9 1 0 -2.474503 0.127674 0.004120 10 6 0 -0.668896 1.301319 -0.169861 11 1 0 -1.264346 2.142699 -0.506378 12 6 0 0.668760 1.301386 -0.169871 13 1 0 1.264121 2.142826 -0.506397 14 6 0 1.414611 0.094541 0.318241 15 1 0 1.423721 0.107532 1.429007 16 1 0 2.474487 0.127924 0.004081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088525 4.6008552 2.5802367 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 146.4656722607 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\Product_minimise_PM6_opt1.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) = -0.178023340223E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-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 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156158 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128175 4 C -0.243392 5 H 0.128175 6 H 0.122204 7 C -0.254794 8 H 0.140848 9 H 0.128690 10 C -0.156158 11 H 0.134428 12 C -0.156158 13 H 0.134428 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 4 C 0.006987 7 C 0.014744 10 C -0.021731 12 C -0.021730 14 C 0.014743 APT charges: 1 1 C -0.218683 2 H 0.111871 3 H 0.116735 4 C -0.218683 5 H 0.116735 6 H 0.111872 7 C -0.271751 8 H 0.129668 9 H 0.129019 10 C -0.143338 11 H 0.146464 12 C -0.143335 13 H 0.146464 14 C -0.271752 15 H 0.129668 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009923 4 C 0.009924 7 C -0.013064 10 C 0.003127 12 C 0.003128 14 C -0.013065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656722607D+02 E-N=-2.509985786410D+02 KE=-2.116451003200D+01 Exact polarizability: 57.668 0.001 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.001 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 --- -43.2542 -2.4153 -0.8036 -0.0043 0.2589 0.6882 Low frequencies --- 3.2323 170.1318 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6172034 2.1082833 5.5104630 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 -- -43.2534 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 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 7 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 8 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 9 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 10 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 -0.04 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 12 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 13 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 14 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 15 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 16 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 4 5 6 A A A Frequencies -- 451.6905 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 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 2 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 3 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 4 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 5 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 6 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 7 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 8 1 0.38 -0.01 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 9 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 10 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 11 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 13 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 14 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 15 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 16 1 -0.15 -0.02 0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6216 776.8240 910.6712 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 2 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 4 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 6 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 7 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 8 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 9 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 11 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 13 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 14 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 15 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 16 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0246 939.2883 987.4063 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 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 2 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 3 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 4 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 6 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 7 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 8 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 9 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 10 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 11 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 12 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 13 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 14 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 15 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 16 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4735 1048.8266 1075.1926 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 0.03 0.11 -0.04 0.04 0.02 0.01 0.01 0.04 0.12 2 1 0.21 0.32 0.19 0.31 0.18 0.05 0.23 -0.02 -0.10 3 1 0.14 -0.08 0.04 -0.10 0.00 -0.03 -0.04 0.30 0.01 4 6 0.03 -0.11 0.04 -0.04 0.02 0.01 0.01 -0.04 -0.12 5 1 0.14 0.08 -0.04 0.10 0.00 -0.03 -0.04 -0.30 -0.01 6 1 0.21 -0.32 -0.19 -0.31 0.18 0.05 0.23 0.02 0.10 7 6 -0.13 0.02 0.01 0.10 0.08 -0.04 -0.01 0.03 0.14 8 1 0.10 0.03 0.01 0.08 -0.09 -0.02 -0.27 -0.23 0.09 9 1 -0.15 0.02 0.22 0.12 0.48 -0.11 0.07 0.22 -0.15 10 6 0.05 0.08 0.02 0.04 -0.14 0.04 -0.01 0.02 -0.11 11 1 0.30 0.16 -0.21 0.21 -0.01 0.03 0.13 0.21 0.14 12 6 0.05 -0.08 -0.02 -0.04 -0.14 0.04 -0.01 -0.02 0.11 13 1 0.30 -0.16 0.21 -0.21 -0.01 0.03 0.13 -0.21 -0.14 14 6 -0.13 -0.02 -0.01 -0.10 0.08 -0.04 -0.01 -0.03 -0.14 15 1 0.10 -0.03 -0.01 -0.08 -0.09 -0.02 -0.27 0.23 -0.09 16 1 -0.15 -0.02 -0.22 -0.12 0.48 -0.11 0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7039 1143.1411 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 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 7 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 8 1 0.05 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 9 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 10 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 11 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 12 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 13 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 14 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 15 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 16 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2744 1173.3466 1177.0886 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 2 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 3 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 4 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 5 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 6 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 7 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 8 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 9 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 10 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 11 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 12 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 13 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 14 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 15 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 16 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6960 1258.4824 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 2 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 6 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 7 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 8 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 9 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 11 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 13 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 14 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 15 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 16 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 25 26 27 A A A Frequencies -- 1277.9468 1281.1606 1287.8746 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 -0.05 -0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 3 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 0.29 0.36 -0.19 6 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 7 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 8 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 9 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 0.01 0.01 15 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 16 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 2 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 3 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 4 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 6 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 7 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 8 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 11 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 13 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 14 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 15 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4528 1786.2608 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8543 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.22 3 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 6 1 -0.35 0.23 0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 7 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 8 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 9 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 10 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 12 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 13 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.01 0.01 14 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 15 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 16 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5775 7.1256 94.2645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 0.07 0.05 0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 7 6 0.03 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 8 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 9 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 14 6 -0.03 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 16 1 0.37 0.01 -0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9555 2741.0031 2741.6123 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6547 43.8257 35.2428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 2 1 0.16 -0.38 0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 3 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 6 1 0.16 0.38 -0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 7 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 8 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 9 1 0.11 -0.01 0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 14 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 16 1 0.11 0.01 -0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4811 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 3 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 7 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 9 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 10 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 11 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 12 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 13 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 14 6 0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 15 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.50 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58146 392.26212 699.44792 X -0.00066 1.00000 0.00000 Y 0.99999 0.00066 -0.00316 Z 0.00316 0.00000 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 0.631272D-49 -49.199784 -113.286688 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735004 -142.150101 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 1.173501 Vib (V=0) 1 0.178569D+01 0.251805 0.579802 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 -0.000037912 -0.000024982 0.000007961 2 1 0.000008986 -0.000004301 0.000006961 3 1 0.000002373 0.000003556 -0.000015690 4 6 -0.000037865 0.000024899 0.000007942 5 1 0.000002355 -0.000003529 -0.000015679 6 1 0.000008967 0.000004326 0.000006919 7 6 0.000017355 0.000095292 -0.000000608 8 1 -0.000019088 0.000004952 0.000014298 9 1 0.000002480 -0.000051309 -0.000024208 10 6 0.000050590 0.000060862 0.000013239 11 1 -0.000024814 -0.000017078 -0.000001909 12 6 0.000050475 -0.000060800 0.000013193 13 1 -0.000024746 0.000017027 -0.000001871 14 6 0.000017508 -0.000095274 -0.000000672 15 1 -0.000019088 -0.000004951 0.000014333 16 1 0.000002423 0.000051311 -0.000024209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095292 RMS 0.000031005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067848 RMS 0.000016196 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: D4 D5 D1 D6 D7 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D2 D3 D8 D9 D14 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16980 Angle between quadratic step and forces= 57.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010735 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R8 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R12 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R13 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R14 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R15 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A4 1.89688 0.00001 0.00000 0.00001 0.00001 1.89690 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A6 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A7 1.89689 0.00001 0.00000 0.00001 0.00001 1.89690 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A12 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A13 1.91130 0.00001 0.00000 0.00020 0.00020 1.91149 A14 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A15 1.95125 0.00001 0.00000 0.00005 0.00005 1.95130 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A17 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A18 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A19 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A20 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09098 A21 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A22 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A23 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09098 A24 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A25 1.95126 0.00001 0.00000 0.00006 0.00006 1.95132 A26 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A27 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A28 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A29 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93871 A30 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 D1 -2.01361 0.00000 0.00000 -0.00003 -0.00003 -2.01364 D2 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D3 2.14622 0.00000 0.00000 -0.00002 -0.00002 2.14620 D4 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D5 2.01351 0.00000 0.00000 -0.00007 -0.00007 2.01344 D6 -2.12340 0.00000 0.00000 -0.00005 -0.00005 -2.12345 D7 2.12330 0.00000 0.00000 -0.00005 -0.00005 2.12325 D8 -2.14632 0.00000 0.00000 -0.00007 -0.00007 -2.14640 D9 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D10 -2.83894 0.00000 0.00000 0.00003 0.00003 -2.83890 D11 -0.73609 0.00000 0.00000 0.00000 0.00000 -0.73608 D12 1.28671 0.00001 0.00000 0.00011 0.00011 1.28682 D13 1.43868 0.00000 0.00000 0.00000 0.00000 1.43868 D14 -2.74165 -0.00001 0.00000 -0.00003 -0.00003 -2.74169 D15 -0.71885 0.00000 0.00000 0.00008 0.00008 -0.71878 D16 -0.68624 -0.00001 0.00000 0.00000 0.00000 -0.68625 D17 1.41661 -0.00001 0.00000 -0.00004 -0.00004 1.41657 D18 -2.84378 0.00000 0.00000 0.00007 0.00007 -2.84370 D19 -1.41654 0.00001 0.00000 0.00011 0.00011 -1.41643 D20 2.84385 0.00000 0.00000 -0.00001 -0.00001 2.84384 D21 0.68632 0.00001 0.00000 0.00007 0.00007 0.68639 D22 2.74172 0.00001 0.00000 0.00011 0.00011 2.74183 D23 0.71892 0.00000 0.00000 -0.00001 -0.00001 0.71892 D24 -1.43861 0.00000 0.00000 0.00007 0.00007 -1.43853 D25 0.73616 0.00000 0.00000 0.00007 0.00007 0.73623 D26 -1.28664 -0.00001 0.00000 -0.00005 -0.00005 -1.28669 D27 2.83901 0.00000 0.00000 0.00004 0.00004 2.83905 D28 2.41998 0.00000 0.00000 0.00023 0.00023 2.42021 D29 -0.72523 -0.00001 0.00000 -0.00004 -0.00004 -0.72527 D30 -1.75174 0.00001 0.00000 0.00040 0.00040 -1.75134 D31 1.38623 0.00000 0.00000 0.00013 0.00013 1.38636 D32 0.27712 0.00000 0.00000 0.00034 0.00034 0.27746 D33 -2.86809 0.00000 0.00000 0.00007 0.00007 -2.86802 D34 -3.13773 0.00001 0.00000 0.00029 0.00029 -3.13744 D35 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13772 -0.00001 0.00000 -0.00029 -0.00029 3.13743 D38 0.72522 0.00001 0.00000 0.00003 0.00003 0.72525 D39 -1.38625 0.00000 0.00000 -0.00015 -0.00015 -1.38639 D40 2.86808 0.00000 0.00000 -0.00008 -0.00008 2.86800 D41 -2.42000 0.00000 0.00000 -0.00025 -0.00025 -2.42025 D42 1.75172 -0.00001 0.00000 -0.00042 -0.00042 1.75130 D43 -0.27714 0.00000 0.00000 -0.00036 -0.00036 -0.27749 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.852759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9598 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.518 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.729 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6835 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7288 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5179 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.96 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5093 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5988 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.7985 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0109 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6614 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0826 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8868 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8068 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3061 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8069 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8867 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7991 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5092 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5987 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6612 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0825 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3716 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0029 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.9696 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.003 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3657 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.6619 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.656 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9753 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -0.0028 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.6592 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.1746 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.7232 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.4304 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.085 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.1873 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.3188 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1658 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9365 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.1616 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.9404 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.323 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0893 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1913 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4261 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1787 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7193 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.6633 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6546 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5529 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3673 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4252 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.8779 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3296 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7786 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0004 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7782 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 41.5521 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.426 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.329 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6557 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3662 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 16:03:32 2017.