Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9444. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin _1.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 -2.2291 0.35604 0. C -2.15318 0.88849 -1.45438 C -2.15187 -1.71634 -1.45799 C -2.22831 -1.188 -0.00214 H -1.37413 0.74331 0.58029 H -3.14167 0.74867 0.48361 H -1.37293 -1.576 0.57706 H -3.14047 -1.5829 0.4804 C -0.93637 0.2586 -2.10719 H -0.16375 0.89686 -2.50487 C -0.93569 -1.08342 -2.10904 H -0.16242 -1.7198 -2.50848 H -2.12584 -2.82308 -1.47097 H -2.12826 1.99529 -1.46429 C -3.37781 0.36504 -2.25469 H -3.43321 0.8181 -3.26311 C -3.37702 -1.1919 -2.25686 H -3.43192 -1.6422 -3.26655 C -5.2539 -0.41605 -1.06288 H -6.30198 -0.41609 -1.39615 H -5.10337 -0.41752 0.0258 O -4.62284 0.74509 -1.63068 O -4.6217 -1.57494 -1.63399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 estimate D2E/DX2 ! ! R2 R(1,4) 1.544 estimate D2E/DX2 ! ! R3 R(1,5) 1.1035 estimate D2E/DX2 ! ! R4 R(1,6) 1.1049 estimate D2E/DX2 ! ! R5 R(2,9) 1.5177 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5506 estimate D2E/DX2 ! ! R9 R(3,11) 1.5177 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,17) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1035 estimate D2E/DX2 ! ! R13 R(4,8) 1.1049 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.342 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1069 estimate D2E/DX2 ! ! R18 R(15,17) 1.5569 estimate D2E/DX2 ! ! R19 R(15,22) 1.4436 estimate D2E/DX2 ! ! R20 R(17,18) 1.1069 estimate D2E/DX2 ! ! R21 R(17,23) 1.4436 estimate D2E/DX2 ! ! R22 R(19,20) 1.0998 estimate D2E/DX2 ! ! R23 R(19,21) 1.099 estimate D2E/DX2 ! ! R24 R(19,22) 1.4384 estimate D2E/DX2 ! ! R25 R(19,23) 1.4384 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.002 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5587 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2045 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5659 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.8778 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5615 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.4677 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6573 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.1976 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1412 estimate D2E/DX2 ! ! A11 A(9,2,15) 105.6958 estimate D2E/DX2 ! ! A12 A(14,2,15) 110.4822 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.4671 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6574 estimate D2E/DX2 ! ! A15 A(4,3,17) 109.1987 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1412 estimate D2E/DX2 ! ! A17 A(11,3,17) 105.6954 estimate D2E/DX2 ! ! A18 A(13,3,17) 110.4821 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.0017 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5659 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.878 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5586 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2048 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5614 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.175 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.5833 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2356 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.5833 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.1751 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2356 estimate D2E/DX2 ! ! A31 A(2,15,16) 111.7649 estimate D2E/DX2 ! ! A32 A(2,15,17) 109.7068 estimate D2E/DX2 ! ! A33 A(2,15,22) 111.618 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.0828 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.057 estimate D2E/DX2 ! ! A36 A(17,15,22) 105.326 estimate D2E/DX2 ! ! A37 A(3,17,15) 109.7069 estimate D2E/DX2 ! ! A38 A(3,17,18) 111.7641 estimate D2E/DX2 ! ! A39 A(3,17,23) 111.6199 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.0828 estimate D2E/DX2 ! ! A41 A(15,17,23) 105.3256 estimate D2E/DX2 ! ! A42 A(18,17,23) 104.0564 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5122 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.3687 estimate D2E/DX2 ! ! A45 A(20,19,23) 107.3684 estimate D2E/DX2 ! ! A46 A(21,19,22) 109.3916 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.3918 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.5081 estimate D2E/DX2 ! ! A49 A(15,22,19) 109.6639 estimate D2E/DX2 ! ! A50 A(17,23,19) 109.664 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.6426 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.6254 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 59.5545 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 67.0962 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.8867 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -178.7067 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.5396 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.4775 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -62.3426 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0009 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.136 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.8981 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.138 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0011 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9648 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.896 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9671 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0012 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.7267 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.4322 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7314 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.8902 estimate D2E/DX2 ! ! D23 D(15,2,9,10) 121.7538 estimate D2E/DX2 ! ! D24 D(15,2,9,11) -59.0873 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 173.0565 estimate D2E/DX2 ! ! D26 D(1,2,15,17) -59.374 estimate D2E/DX2 ! ! D27 D(1,2,15,22) 56.9818 estimate D2E/DX2 ! ! D28 D(9,2,15,16) -71.603 estimate D2E/DX2 ! ! D29 D(9,2,15,17) 55.9666 estimate D2E/DX2 ! ! D30 D(9,2,15,22) 172.3223 estimate D2E/DX2 ! ! D31 D(14,2,15,16) 51.1307 estimate D2E/DX2 ! ! D32 D(14,2,15,17) 178.7003 estimate D2E/DX2 ! ! D33 D(14,2,15,22) -64.944 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.6441 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -67.0945 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.5414 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.6266 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.888 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.4761 estimate D2E/DX2 ! ! D40 D(17,3,4,1) -59.5527 estimate D2E/DX2 ! ! D41 D(17,3,4,7) 178.7087 estimate D2E/DX2 ! ! D42 D(17,3,4,8) 62.3446 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.4337 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.7255 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.8915 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7322 estimate D2E/DX2 ! ! D47 D(17,3,11,9) 59.0866 estimate D2E/DX2 ! ! D48 D(17,3,11,12) -121.7542 estimate D2E/DX2 ! ! D49 D(4,3,17,15) 59.372 estimate D2E/DX2 ! ! D50 D(4,3,17,18) -173.059 estimate D2E/DX2 ! ! D51 D(4,3,17,23) -56.9844 estimate D2E/DX2 ! ! D52 D(11,3,17,15) -55.9682 estimate D2E/DX2 ! ! D53 D(11,3,17,18) 71.6008 estimate D2E/DX2 ! ! D54 D(11,3,17,23) -172.3246 estimate D2E/DX2 ! ! D55 D(13,3,17,15) -178.7015 estimate D2E/DX2 ! ! D56 D(13,3,17,18) -51.1325 estimate D2E/DX2 ! ! D57 D(13,3,17,23) 64.9421 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0007 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.0892 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0902 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0003 estimate D2E/DX2 ! ! D62 D(2,15,17,3) 0.0013 estimate D2E/DX2 ! ! D63 D(2,15,17,18) -126.2624 estimate D2E/DX2 ! ! D64 D(2,15,17,23) 120.2637 estimate D2E/DX2 ! ! D65 D(16,15,17,3) 126.2659 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0023 estimate D2E/DX2 ! ! D67 D(16,15,17,23) -113.4716 estimate D2E/DX2 ! ! D68 D(22,15,17,3) -120.2591 estimate D2E/DX2 ! ! D69 D(22,15,17,18) 113.4772 estimate D2E/DX2 ! ! D70 D(22,15,17,23) 0.0033 estimate D2E/DX2 ! ! D71 D(2,15,22,19) -109.377 estimate D2E/DX2 ! ! D72 D(16,15,22,19) 129.933 estimate D2E/DX2 ! ! D73 D(17,15,22,19) 9.6159 estimate D2E/DX2 ! ! D74 D(3,17,23,19) 109.3723 estimate D2E/DX2 ! ! D75 D(15,17,23,19) -9.6215 estimate D2E/DX2 ! ! D76 D(18,17,23,19) -129.938 estimate D2E/DX2 ! ! D77 D(20,19,22,15) -131.0695 estimate D2E/DX2 ! ! D78 D(21,19,22,15) 102.8787 estimate D2E/DX2 ! ! D79 D(23,19,22,15) -15.8152 estimate D2E/DX2 ! ! D80 D(20,19,23,17) 131.0721 estimate D2E/DX2 ! ! D81 D(21,19,23,17) -102.8762 estimate D2E/DX2 ! ! D82 D(22,19,23,17) 15.8175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229102 0.356037 0.000000 2 6 0 -2.153175 0.888491 -1.454379 3 6 0 -2.151868 -1.716338 -1.457986 4 6 0 -2.228314 -1.187997 -0.002137 5 1 0 -1.374127 0.743310 0.580287 6 1 0 -3.141674 0.748665 0.483606 7 1 0 -1.372932 -1.576002 0.577060 8 1 0 -3.140473 -1.582896 0.480397 9 6 0 -0.936369 0.258601 -2.107191 10 1 0 -0.163746 0.896859 -2.504870 11 6 0 -0.935690 -1.083419 -2.109042 12 1 0 -0.162421 -1.719796 -2.508475 13 1 0 -2.125840 -2.823079 -1.470973 14 1 0 -2.128256 1.995289 -1.464294 15 6 0 -3.377810 0.365040 -2.254691 16 1 0 -3.433205 0.818102 -3.263113 17 6 0 -3.377019 -1.191897 -2.256864 18 1 0 -3.431915 -1.642199 -3.266551 19 6 0 -5.253902 -0.416048 -1.062882 20 1 0 -6.301983 -0.416091 -1.396153 21 1 0 -5.103368 -0.417524 0.025797 22 8 0 -4.622838 0.745092 -1.630678 23 8 0 -4.621697 -1.574942 -1.633988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550642 0.000000 3 C 2.535040 2.604832 0.000000 4 C 1.544036 2.535045 1.550640 0.000000 5 H 1.103492 2.183543 3.287751 2.190616 0.000000 6 H 1.104907 2.180015 3.290249 2.195639 1.770197 7 H 2.190616 3.287742 2.183540 1.103492 2.319315 8 H 2.195641 3.290269 2.180017 1.104906 2.922532 9 C 2.474047 1.517742 2.408171 2.862345 2.765703 10 H 3.291285 2.249762 3.446359 3.856519 3.317649 11 C 2.862343 2.408170 1.517745 2.474038 3.280496 12 H 3.856514 3.446358 2.249764 3.291269 4.132260 13 H 3.504455 3.711708 1.107123 2.200335 4.182328 14 H 2.200335 1.107123 3.711707 3.504458 2.513260 15 C 2.530463 1.553780 2.543582 2.967704 3.492125 16 H 3.508743 2.216969 3.365070 4.013746 4.360862 17 C 2.967701 2.543578 1.553782 2.530481 3.975680 18 H 4.013734 3.365046 2.216963 3.508754 4.972254 19 C 3.297764 3.386680 3.386662 3.297767 4.369985 20 H 4.374218 4.349475 4.349474 4.374231 5.434546 21 H 2.976654 3.549681 3.549631 2.976633 3.944900 22 O 2.922404 2.480097 3.492013 3.481770 3.929694 23 O 3.481825 3.492043 2.480126 2.922490 4.563334 6 7 8 9 10 6 H 0.000000 7 H 2.922543 0.000000 8 H 2.331564 1.770196 0.000000 9 C 3.437406 3.280481 3.865850 0.000000 10 H 4.221493 4.132247 4.891003 1.078178 0.000000 11 C 3.865840 2.765676 3.437403 1.342021 2.161962 12 H 4.890991 3.317611 4.221480 2.161962 2.616658 13 H 4.196386 2.513267 2.524951 3.363981 4.330900 14 H 2.524956 4.182315 4.196405 2.202271 2.479646 15 C 2.775103 3.975675 3.366228 2.448207 3.267358 16 H 3.758685 4.972262 4.456944 2.807737 3.357156 17 C 3.366206 3.492138 2.775145 2.843083 3.840512 18 H 4.456921 4.360864 3.758733 3.344384 4.208076 19 C 2.865255 4.369992 2.865279 4.492975 5.450940 20 H 3.857163 5.434566 3.857204 5.454411 6.374249 21 H 2.327623 3.944885 2.327597 4.729764 5.703661 22 O 2.581483 4.563274 3.474705 3.748839 4.546509 23 O 3.474741 3.929785 2.581610 4.143361 5.171224 11 12 13 14 15 11 C 0.000000 12 H 1.078178 0.000000 13 H 2.202273 2.479649 0.000000 14 H 3.363979 4.330898 4.818373 0.000000 15 C 2.843096 3.840530 3.513651 2.200869 0.000000 16 H 3.344435 4.208139 4.263704 2.514838 1.106910 17 C 2.448205 3.267358 2.200870 3.513649 1.556939 18 H 2.807704 3.357125 2.514838 4.263681 2.248510 19 C 4.492971 5.450934 3.968011 3.968040 2.355892 20 H 5.454415 6.374255 4.820722 4.820725 3.146115 21 H 4.729746 5.703631 4.110072 4.110150 2.964892 22 O 4.143349 5.171220 4.358021 2.795285 1.443581 23 O 3.748856 4.546521 2.795304 4.358049 2.386641 16 17 18 19 20 16 H 0.000000 17 C 2.248508 0.000000 18 H 2.460304 1.106912 0.000000 19 C 3.111122 2.355891 3.111148 0.000000 20 H 3.638497 3.146127 3.638546 1.099792 0.000000 21 H 3.890134 2.964874 3.890134 1.099038 1.859737 22 O 2.021238 2.386650 3.129463 1.438360 2.054964 23 O 3.129412 1.443579 2.021229 1.438360 2.054960 21 22 23 21 H 0.000000 22 O 2.080023 0.000000 23 O 2.080026 2.320037 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.698299 -0.772065 1.424692 2 6 0 -0.795499 -1.302414 -0.029190 3 6 0 -0.795483 1.302418 -0.029096 4 6 0 -0.698303 0.771971 1.424749 5 1 0 -1.545010 -1.159728 2.016717 6 1 0 0.220953 -1.165843 1.894515 7 1 0 -1.545028 1.159586 2.016785 8 1 0 0.220937 1.165721 1.894619 9 6 0 -2.021272 -0.670979 -0.663472 10 1 0 -2.799893 -1.308280 -1.050855 11 6 0 -2.021269 0.671042 -0.663416 12 1 0 -2.799889 1.308378 -1.050742 13 1 0 -0.821112 2.409190 -0.040141 14 1 0 -0.821143 -2.409184 -0.040308 15 6 0 0.417729 -0.778447 -0.846361 16 1 0 0.458318 -1.230104 -1.856117 17 6 0 0.417728 0.778491 -0.846322 18 1 0 0.458277 1.230200 -1.856059 19 6 0 2.311246 -0.000006 0.319336 20 1 0 3.354405 -0.000021 -0.029034 21 1 0 2.176448 0.000000 1.410076 22 8 0 1.671436 -1.160017 -0.240929 23 8 0 1.671472 1.160019 -0.240943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962820 1.1828675 1.0793777 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0517586370 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113641937094 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9970 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16177 -1.10550 -1.04697 -0.96999 -0.95951 Alpha occ. eigenvalues -- -0.95033 -0.85908 -0.80714 -0.77380 -0.76140 Alpha occ. eigenvalues -- -0.66534 -0.64783 -0.63558 -0.61509 -0.56527 Alpha occ. eigenvalues -- -0.56337 -0.55806 -0.51788 -0.51755 -0.50263 Alpha occ. eigenvalues -- -0.49243 -0.48750 -0.47109 -0.46915 -0.43622 Alpha occ. eigenvalues -- -0.41410 -0.41341 -0.38109 -0.38038 -0.35596 Alpha virt. eigenvalues -- 0.02845 0.05959 0.08028 0.11063 0.12189 Alpha virt. eigenvalues -- 0.12552 0.13424 0.13943 0.14508 0.14724 Alpha virt. eigenvalues -- 0.15449 0.16602 0.17480 0.18653 0.19272 Alpha virt. eigenvalues -- 0.19567 0.20230 0.20272 0.20507 0.20916 Alpha virt. eigenvalues -- 0.22157 0.22279 0.22346 0.22465 0.23412 Alpha virt. eigenvalues -- 0.23479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256303 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866357 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858602 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866357 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858605 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853428 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172667 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853428 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860124 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860124 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.896686 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862940 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.896687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862938 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.768826 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869296 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.887796 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.488490 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.488486 Mulliken charges: 1 1 C -0.256302 2 C -0.121443 3 C -0.121445 4 C -0.256303 5 H 0.133643 6 H 0.141398 7 H 0.133643 8 H 0.141395 9 C -0.172669 10 H 0.146572 11 C -0.172667 12 H 0.146572 13 H 0.139876 14 H 0.139876 15 C 0.103314 16 H 0.137060 17 C 0.103313 18 H 0.137062 19 C 0.231174 20 H 0.130704 21 H 0.112204 22 O -0.488490 23 O -0.488486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018739 2 C 0.018432 3 C 0.018430 4 C 0.018736 9 C -0.026097 11 C -0.026095 15 C 0.240374 17 C 0.240375 19 C 0.474081 22 O -0.488490 23 O -0.488486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5554 Y= 0.0000 Z= 0.3429 Tot= 1.5927 N-N= 3.890517586370D+02 E-N=-7.016639345106D+02 KE=-3.769606916160D+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 -0.000029553 0.000002611 -0.000019792 2 6 -0.000051232 -0.000001481 -0.000024418 3 6 -0.000051261 0.000001461 -0.000025199 4 6 -0.000031196 -0.000002145 -0.000020549 5 1 0.000000062 -0.000000851 -0.000004918 6 1 0.000000823 0.000001889 0.000002478 7 1 0.000000202 0.000000793 -0.000004732 8 1 0.000000795 -0.000001594 0.000002297 9 6 0.000025101 -0.000000175 0.000114285 10 1 0.000007417 -0.000000173 0.000020926 11 6 0.000023717 -0.000000560 0.000113170 12 1 0.000007349 0.000000036 0.000020730 13 1 -0.000005416 0.000000216 -0.000003030 14 1 -0.000005323 0.000000011 -0.000003060 15 6 -0.000020081 0.000003110 -0.000074012 16 1 0.000000855 0.000001401 -0.000006089 17 6 -0.000020531 -0.000002418 -0.000075122 18 1 0.000000769 -0.000001123 -0.000005780 19 6 0.000294735 -0.000000771 0.000343676 20 1 0.000008694 -0.000000202 0.000090548 21 1 0.000088532 0.000000059 0.000017447 22 8 -0.000122982 -0.000055719 -0.000230553 23 8 -0.000121475 0.000055623 -0.000228305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343676 RMS 0.000077285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190466 RMS 0.000063636 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00362 0.00608 0.01171 0.01235 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04340 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07139 Eigenvalues --- 0.07700 0.07744 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10414 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20825 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29938 0.32907 0.32907 0.32929 0.32929 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36249 0.36301 Eigenvalues --- 0.39180 0.39456 0.50953 RFO step: Lambda=-2.23982189D-05 EMin= 3.62378645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597528 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93029 -0.00003 0.00000 -0.00001 -0.00001 2.93028 R2 2.91780 -0.00003 0.00000 0.00019 0.00019 2.91799 R3 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R4 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R5 2.86812 -0.00001 0.00000 -0.00016 -0.00016 2.86796 R6 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R7 2.93622 0.00000 0.00000 -0.00001 -0.00001 2.93621 R8 2.93028 -0.00003 0.00000 -0.00001 -0.00001 2.93028 R9 2.86812 -0.00001 0.00000 -0.00016 -0.00016 2.86796 R10 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R11 2.93622 -0.00001 0.00000 -0.00002 -0.00002 2.93620 R12 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R13 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R14 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R15 2.53605 0.00005 0.00000 -0.00007 -0.00006 2.53599 R16 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R17 2.09176 0.00001 0.00000 0.00002 0.00002 2.09177 R18 2.94219 -0.00009 0.00000 0.00021 0.00021 2.94240 R19 2.72797 -0.00008 0.00000 -0.00012 -0.00012 2.72785 R20 2.09176 0.00001 0.00000 0.00002 0.00002 2.09178 R21 2.72797 -0.00008 0.00000 -0.00012 -0.00012 2.72785 R22 2.07831 -0.00004 0.00000 -0.00011 -0.00011 2.07820 R23 2.07688 0.00003 0.00000 0.00009 0.00009 2.07697 R24 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71787 R25 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71786 A1 1.91990 0.00001 0.00000 -0.00002 -0.00002 1.91988 A2 1.91216 -0.00001 0.00000 -0.00005 -0.00005 1.91211 A3 1.90598 0.00000 0.00000 0.00004 0.00004 1.90602 A4 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92972 A5 1.93518 -0.00001 0.00000 0.00005 0.00005 1.93523 A6 1.85985 0.00000 0.00000 0.00001 0.00001 1.85985 A7 1.87566 -0.00005 0.00000 -0.00054 -0.00054 1.87513 A8 1.93133 0.00001 0.00000 -0.00001 -0.00001 1.93132 A9 1.90586 -0.00008 0.00000 -0.00084 -0.00084 1.90502 A10 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A11 1.84474 0.00010 0.00000 0.00134 0.00134 1.84608 A12 1.92828 0.00001 0.00000 -0.00002 -0.00002 1.92825 A13 1.87565 -0.00005 0.00000 -0.00053 -0.00053 1.87512 A14 1.93134 0.00001 0.00000 -0.00001 -0.00001 1.93133 A15 1.90588 -0.00008 0.00000 -0.00085 -0.00085 1.90503 A16 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A17 1.84473 0.00010 0.00000 0.00134 0.00134 1.84607 A18 1.92828 0.00001 0.00000 -0.00003 -0.00003 1.92825 A19 1.91989 0.00001 0.00000 -0.00002 -0.00001 1.91988 A20 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92972 A21 1.93519 -0.00001 0.00000 0.00004 0.00004 1.93523 A22 1.91216 -0.00001 0.00000 -0.00005 -0.00005 1.91210 A23 1.90598 0.00000 0.00000 0.00004 0.00004 1.90603 A24 1.85985 0.00000 0.00000 0.00001 0.00001 1.85985 A25 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A26 1.99986 0.00000 0.00000 0.00005 0.00005 1.99991 A27 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A28 1.99986 0.00000 0.00000 0.00005 0.00005 1.99991 A29 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A30 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A31 1.95067 0.00009 0.00000 0.00126 0.00126 1.95192 A32 1.91474 0.00002 0.00000 -0.00002 -0.00002 1.91473 A33 1.94810 -0.00019 0.00000 -0.00239 -0.00239 1.94571 A34 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A35 1.81614 0.00009 0.00000 0.00094 0.00095 1.81708 A36 1.83829 0.00005 0.00000 -0.00046 -0.00047 1.83782 A37 1.91475 0.00002 0.00000 -0.00002 -0.00002 1.91472 A38 1.95065 0.00009 0.00000 0.00126 0.00126 1.95191 A39 1.94814 -0.00019 0.00000 -0.00241 -0.00240 1.94573 A40 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A41 1.83828 0.00005 0.00000 -0.00045 -0.00046 1.83782 A42 1.81613 0.00009 0.00000 0.00095 0.00095 1.81708 A43 2.01607 0.00000 0.00000 0.00017 0.00017 2.01624 A44 1.87394 -0.00005 0.00000 -0.00027 -0.00026 1.87367 A45 1.87393 -0.00005 0.00000 -0.00027 -0.00027 1.87367 A46 1.90924 0.00002 0.00000 0.00069 0.00069 1.90994 A47 1.90925 0.00002 0.00000 0.00069 0.00070 1.90994 A48 1.87637 0.00005 0.00000 -0.00116 -0.00118 1.87519 A49 1.91400 -0.00010 0.00000 -0.00102 -0.00105 1.91295 A50 1.91400 -0.00010 0.00000 -0.00102 -0.00105 1.91295 D1 -0.95369 -0.00003 0.00000 -0.00031 -0.00031 -0.95401 D2 -3.11760 -0.00001 0.00000 -0.00004 -0.00004 -3.11764 D3 1.03942 0.00002 0.00000 0.00055 0.00055 1.03997 D4 1.17105 -0.00002 0.00000 -0.00039 -0.00039 1.17066 D5 -0.99286 -0.00001 0.00000 -0.00011 -0.00011 -0.99297 D6 -3.11902 0.00003 0.00000 0.00048 0.00048 -3.11854 D7 -3.08120 -0.00003 0.00000 -0.00039 -0.00039 -3.08159 D8 1.03808 -0.00001 0.00000 -0.00011 -0.00011 1.03797 D9 -1.08808 0.00002 0.00000 0.00048 0.00048 -1.08760 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.11422 0.00000 0.00000 -0.00008 -0.00008 2.11414 D12 -2.11007 0.00000 0.00000 -0.00006 -0.00006 -2.11013 D13 -2.11426 0.00000 0.00000 0.00011 0.00011 -2.11415 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 2.05887 0.00000 0.00000 0.00004 0.00004 2.05891 D16 2.11003 0.00000 0.00000 0.00009 0.00009 2.11012 D17 -2.05891 0.00000 0.00000 -0.00001 -0.00001 -2.05892 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -2.12453 0.00000 0.00000 0.00103 0.00103 -2.12350 D20 1.00238 0.00002 0.00000 0.00040 0.00040 1.00278 D21 0.01277 -0.00001 0.00000 0.00068 0.00068 0.01345 D22 3.13968 0.00001 0.00000 0.00005 0.00005 3.13973 D23 2.12501 0.00007 0.00000 0.00159 0.00159 2.12659 D24 -1.03127 0.00009 0.00000 0.00096 0.00096 -1.03031 D25 3.02041 -0.00002 0.00000 -0.00210 -0.00210 3.01831 D26 -1.03627 -0.00002 0.00000 -0.00055 -0.00055 -1.03682 D27 0.99452 -0.00007 0.00000 -0.00255 -0.00256 0.99196 D28 -1.24971 -0.00007 0.00000 -0.00243 -0.00243 -1.25214 D29 0.97680 -0.00007 0.00000 -0.00089 -0.00089 0.97592 D30 3.00759 -0.00011 0.00000 -0.00289 -0.00289 3.00470 D31 0.89240 0.00001 0.00000 -0.00152 -0.00152 0.89088 D32 3.11891 0.00001 0.00000 0.00002 0.00003 3.11893 D33 -1.13349 -0.00004 0.00000 -0.00198 -0.00198 -1.13547 D34 0.95372 0.00003 0.00000 0.00029 0.00029 0.95401 D35 -1.17102 0.00002 0.00000 0.00036 0.00036 -1.17066 D36 3.08123 0.00003 0.00000 0.00036 0.00036 3.08159 D37 3.11762 0.00001 0.00000 0.00002 0.00002 3.11764 D38 0.99288 0.00001 0.00000 0.00009 0.00009 0.99298 D39 -1.03805 0.00001 0.00000 0.00009 0.00009 -1.03796 D40 -1.03939 -0.00002 0.00000 -0.00058 -0.00058 -1.03997 D41 3.11906 -0.00003 0.00000 -0.00051 -0.00050 3.11855 D42 1.08812 -0.00002 0.00000 -0.00051 -0.00051 1.08761 D43 -1.00241 -0.00002 0.00000 -0.00037 -0.00037 -1.00278 D44 2.12451 0.00000 0.00000 -0.00101 -0.00101 2.12350 D45 -3.13970 -0.00001 0.00000 -0.00003 -0.00003 -3.13973 D46 -0.01278 0.00001 0.00000 -0.00068 -0.00067 -0.01345 D47 1.03126 -0.00009 0.00000 -0.00094 -0.00094 1.03032 D48 -2.12501 -0.00007 0.00000 -0.00158 -0.00158 -2.12659 D49 1.03624 0.00002 0.00000 0.00057 0.00057 1.03680 D50 -3.02045 0.00002 0.00000 0.00212 0.00212 -3.01833 D51 -0.99457 0.00007 0.00000 0.00257 0.00258 -0.99199 D52 -0.97683 0.00007 0.00000 0.00089 0.00089 -0.97594 D53 1.24967 0.00007 0.00000 0.00244 0.00245 1.25211 D54 -3.00763 0.00011 0.00000 0.00290 0.00290 -3.00473 D55 -3.11893 -0.00001 0.00000 -0.00002 -0.00002 -3.11895 D56 -0.89243 -0.00001 0.00000 0.00153 0.00153 -0.89090 D57 1.13345 0.00004 0.00000 0.00198 0.00199 1.13544 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 -3.12570 -0.00002 0.00000 0.00068 0.00068 -3.12501 D60 3.12571 0.00002 0.00000 -0.00070 -0.00070 3.12502 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 -2.20369 -0.00009 0.00000 -0.00204 -0.00204 -2.20573 D64 2.09900 -0.00019 0.00000 -0.00313 -0.00313 2.09587 D65 2.20376 0.00009 0.00000 0.00202 0.00202 2.20577 D66 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D67 -1.98045 -0.00010 0.00000 -0.00111 -0.00111 -1.98156 D68 -2.09892 0.00019 0.00000 0.00310 0.00310 -2.09582 D69 1.98055 0.00010 0.00000 0.00107 0.00107 1.98162 D70 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D71 -1.90899 0.00016 0.00000 0.00937 0.00937 -1.89962 D72 2.26776 0.00009 0.00000 0.00855 0.00854 2.27630 D73 0.16783 0.00011 0.00000 0.00780 0.00780 0.17563 D74 1.90891 -0.00015 0.00000 -0.00934 -0.00933 1.89957 D75 -0.16793 -0.00011 0.00000 -0.00775 -0.00775 -0.17568 D76 -2.26785 -0.00009 0.00000 -0.00851 -0.00851 -2.27636 D77 -2.28760 -0.00013 0.00000 -0.01180 -0.01179 -2.29939 D78 1.79557 -0.00011 0.00000 -0.01228 -0.01228 1.78329 D79 -0.27603 -0.00018 0.00000 -0.01282 -0.01282 -0.28884 D80 2.28764 0.00013 0.00000 0.01178 0.01178 2.29942 D81 -1.79553 0.00011 0.00000 0.01226 0.01226 -1.78327 D82 0.27607 0.00018 0.00000 0.01280 0.01280 0.28887 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.042610 0.001800 NO RMS Displacement 0.005979 0.001200 NO Predicted change in Energy=-1.119803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234616 0.356089 -0.002388 2 6 0 -2.154474 0.888518 -1.456544 3 6 0 -2.153166 -1.716357 -1.460158 4 6 0 -2.233838 -1.188046 -0.004531 5 1 0 -1.381261 0.743325 0.580295 6 1 0 -3.148530 0.748773 0.478635 7 1 0 -1.380089 -1.576037 0.577072 8 1 0 -3.147352 -1.582983 0.475406 9 6 0 -0.935440 0.258585 -2.104950 10 1 0 -0.161114 0.896820 -2.499330 11 6 0 -0.934765 -1.083401 -2.106814 12 1 0 -0.159797 -1.719761 -2.502957 13 1 0 -2.127133 -2.823098 -1.473082 14 1 0 -2.129553 1.995316 -1.466395 15 6 0 -3.377643 0.365101 -2.259107 16 1 0 -3.433217 0.818629 -3.267320 17 6 0 -3.376852 -1.191948 -2.261277 18 1 0 -3.431942 -1.642725 -3.270751 19 6 0 -5.245546 -0.416054 -1.056551 20 1 0 -6.297775 -0.416132 -1.376291 21 1 0 -5.080820 -0.417501 0.030118 22 8 0 -4.621982 0.744486 -1.633464 23 8 0 -4.620824 -1.574336 -1.636737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550636 0.000000 3 C 2.535105 2.604878 0.000000 4 C 1.544136 2.535105 1.550636 0.000000 5 H 1.103488 2.183495 3.287753 2.190686 0.000000 6 H 1.104909 2.180044 3.290370 2.195763 1.770199 7 H 2.190685 3.287750 2.183493 1.103488 2.319365 8 H 2.195763 3.290373 2.180047 1.104908 2.922634 9 C 2.473486 1.517660 2.408113 2.861877 2.764827 10 H 3.290368 2.249657 3.446280 3.855759 3.316083 11 C 2.861879 2.408112 1.517661 2.473486 3.279762 12 H 3.855758 3.446279 2.249658 3.290365 4.131006 13 H 3.504529 3.711754 1.107123 2.200324 4.182350 14 H 2.200323 1.107123 3.711754 3.504528 2.513237 15 C 2.529698 1.553774 2.543645 2.967097 3.491532 16 H 3.508613 2.217877 3.366083 4.013856 4.361230 17 C 2.967103 2.543648 1.553771 2.529703 3.975198 18 H 4.013857 3.366075 2.217868 3.508615 4.972834 19 C 3.282250 3.378850 3.378831 3.282240 4.353863 20 H 4.358119 4.344594 4.344584 4.358114 5.417073 21 H 2.949640 3.532612 3.532578 2.949617 3.916242 22 O 2.917324 2.478032 3.490106 3.477259 3.924666 23 O 3.477301 3.490129 2.478041 2.917364 4.558679 6 7 8 9 10 6 H 0.000000 7 H 2.922638 0.000000 8 H 2.331758 1.770198 0.000000 9 C 3.437000 3.279755 3.865510 0.000000 10 H 4.220764 4.131002 4.890409 1.078175 0.000000 11 C 3.865509 2.764823 3.437002 1.341987 2.161916 12 H 4.890406 3.316075 4.220763 2.161916 2.616584 13 H 4.196512 2.513238 2.524943 3.363950 4.330844 14 H 2.524941 4.182346 4.196514 2.202248 2.479596 15 C 2.773973 3.975191 3.365357 2.449381 3.269020 16 H 3.757407 4.972837 4.456171 2.811342 3.361931 17 C 3.365360 3.491534 2.773989 2.844113 3.841952 18 H 4.456173 4.361226 3.757427 3.347625 4.212208 19 C 2.847998 4.353853 2.847988 4.486791 5.445796 20 H 3.836078 5.417069 3.836077 5.453516 6.375239 21 H 2.301110 3.916219 2.301071 4.711665 5.685864 22 O 2.575275 4.558636 3.469724 3.748199 4.546677 23 O 3.469767 3.924705 2.575334 4.142569 5.171044 11 12 13 14 15 11 C 0.000000 12 H 1.078174 0.000000 13 H 2.202249 2.479598 0.000000 14 H 3.363949 4.330843 4.818420 0.000000 15 C 2.844116 3.841958 3.513719 2.200846 0.000000 16 H 3.347648 4.212238 4.264659 2.515445 1.106919 17 C 2.449373 3.269012 2.200840 3.513723 1.557051 18 H 2.811313 3.361900 2.515437 4.264653 2.248941 19 C 4.486784 5.445786 3.961295 3.961324 2.354868 20 H 5.453511 6.375233 4.816338 4.816356 3.149105 21 H 4.711652 5.685843 4.095213 4.095268 2.958686 22 O 4.142559 5.171037 4.356335 2.793688 1.443518 23 O 3.748202 4.546674 2.793686 4.356359 2.386265 16 17 18 19 20 16 H 0.000000 17 C 2.248938 0.000000 18 H 2.461356 1.106921 0.000000 19 C 3.113917 2.354865 3.113931 0.000000 20 H 3.647783 3.149108 3.647809 1.099736 0.000000 21 H 3.887893 2.958676 3.887893 1.099084 1.859830 22 O 2.021917 2.386268 3.129806 1.438233 2.054618 23 O 3.129775 1.443515 2.021911 1.438232 2.054613 21 22 23 21 H 0.000000 22 O 2.080445 0.000000 23 O 2.080449 2.318825 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.691057 -0.772107 1.424009 2 6 0 -0.794300 -1.302436 -0.029457 3 6 0 -0.794279 1.302441 -0.029384 4 6 0 -0.691047 0.772029 1.424052 5 1 0 -1.535366 -1.159733 2.019471 6 1 0 0.230087 -1.165938 1.890072 7 1 0 -1.535353 1.159632 2.019532 8 1 0 0.230098 1.165820 1.890144 9 6 0 -2.023028 -0.670964 -0.657759 10 1 0 -2.803789 -1.308246 -1.040831 11 6 0 -2.023017 0.671023 -0.657723 12 1 0 -2.803770 1.308338 -1.040755 13 1 0 -0.819922 2.409213 -0.040340 14 1 0 -0.819962 -2.409207 -0.040474 15 6 0 0.416397 -0.778507 -0.850386 16 1 0 0.455896 -1.230636 -1.859985 17 6 0 0.416402 0.778543 -0.850352 18 1 0 0.455877 1.230720 -1.859932 19 6 0 2.303364 -0.000009 0.323795 20 1 0 3.350444 -0.000014 -0.012424 21 1 0 2.155718 -0.000016 1.412917 22 8 0 1.670203 -1.159413 -0.244890 23 8 0 1.670227 1.159412 -0.244881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964733 1.1851775 1.0814154 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1813741309 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000822 0.000001 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113655804812 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9970 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 0.000069677 -0.000024989 0.000077146 2 6 0.000100846 -0.000019904 -0.000087163 3 6 0.000101743 0.000019768 -0.000086906 4 6 0.000069838 0.000024938 0.000077320 5 1 0.000001687 -0.000004352 0.000003447 6 1 0.000034547 0.000031867 0.000039177 7 1 0.000001703 0.000004311 0.000003521 8 1 0.000034408 -0.000032038 0.000038896 9 6 -0.000005644 0.000048883 0.000058529 10 1 0.000002868 0.000001054 -0.000003482 11 6 -0.000005254 -0.000049339 0.000059618 12 1 0.000002804 -0.000001071 -0.000003773 13 1 -0.000001683 0.000001507 -0.000018552 14 1 -0.000002040 -0.000001636 -0.000018867 15 6 0.000145188 0.000070141 0.000005072 16 1 -0.000023120 -0.000012990 0.000108303 17 6 0.000144726 -0.000069180 0.000003155 18 1 -0.000023434 0.000013242 0.000108247 19 6 -0.000089865 -0.000000340 0.000284775 20 1 -0.000006889 0.000000082 0.000088259 21 1 0.000035062 -0.000000139 0.000028376 22 8 -0.000293644 0.000024631 -0.000383243 23 8 -0.000293524 -0.000024445 -0.000381854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383243 RMS 0.000102256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203307 RMS 0.000061895 Search for a local minimum. Step number 2 out of a maximum of 138 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= -1.39D-05 DEPred=-1.12D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1562D-01 Trust test= 1.24D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00362 0.00567 0.00609 0.01172 0.01616 Eigenvalues --- 0.01886 0.01933 0.02869 0.03114 0.03630 Eigenvalues --- 0.03938 0.04346 0.04459 0.04910 0.05031 Eigenvalues --- 0.05180 0.05220 0.05890 0.06859 0.07207 Eigenvalues --- 0.07701 0.07813 0.07849 0.07849 0.08414 Eigenvalues --- 0.08507 0.09458 0.09962 0.10180 0.10405 Eigenvalues --- 0.11544 0.11999 0.12067 0.15985 0.15998 Eigenvalues --- 0.16271 0.18934 0.22891 0.23769 0.24144 Eigenvalues --- 0.25690 0.25791 0.27576 0.27810 0.28380 Eigenvalues --- 0.29933 0.32907 0.32907 0.32929 0.33130 Eigenvalues --- 0.33145 0.33146 0.33299 0.33299 0.33701 Eigenvalues --- 0.33786 0.36215 0.36216 0.36225 0.36273 Eigenvalues --- 0.39438 0.40630 0.50966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.96070462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30081 -0.30081 Iteration 1 RMS(Cart)= 0.00418465 RMS(Int)= 0.00002161 Iteration 2 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93028 0.00012 0.00000 0.00054 0.00053 2.93081 R2 2.91799 0.00004 0.00006 0.00016 0.00022 2.91821 R3 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R4 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 R5 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R6 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R7 2.93621 0.00020 0.00000 0.00082 0.00082 2.93703 R8 2.93028 0.00012 0.00000 0.00054 0.00053 2.93081 R9 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R10 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R11 2.93620 0.00020 -0.00001 0.00083 0.00082 2.93703 R12 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R13 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R14 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R15 2.53599 -0.00002 -0.00002 0.00014 0.00013 2.53611 R16 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R17 2.09177 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R18 2.94240 0.00007 0.00006 -0.00004 0.00002 2.94242 R19 2.72785 0.00020 -0.00004 0.00062 0.00059 2.72844 R20 2.09178 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R21 2.72785 0.00020 -0.00004 0.00063 0.00059 2.72844 R22 2.07820 -0.00002 -0.00003 -0.00010 -0.00013 2.07807 R23 2.07697 0.00003 0.00003 0.00015 0.00018 2.07714 R24 2.71787 0.00011 -0.00007 0.00035 0.00028 2.71814 R25 2.71786 0.00011 -0.00007 0.00035 0.00028 2.71814 A1 1.91988 -0.00002 -0.00001 -0.00010 -0.00011 1.91977 A2 1.91211 0.00000 -0.00002 -0.00032 -0.00033 1.91177 A3 1.90602 0.00002 0.00001 0.00057 0.00058 1.90660 A4 1.92972 0.00001 -0.00001 -0.00040 -0.00040 1.92931 A5 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A6 1.85985 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A7 1.87513 -0.00008 -0.00016 -0.00115 -0.00132 1.87381 A8 1.93132 0.00000 0.00000 0.00012 0.00012 1.93144 A9 1.90502 0.00012 -0.00025 0.00133 0.00108 1.90610 A10 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A11 1.84608 0.00000 0.00040 0.00012 0.00052 1.84660 A12 1.92825 -0.00004 -0.00001 -0.00021 -0.00021 1.92804 A13 1.87512 -0.00008 -0.00016 -0.00115 -0.00131 1.87381 A14 1.93133 0.00000 0.00000 0.00012 0.00012 1.93144 A15 1.90503 0.00012 -0.00026 0.00132 0.00107 1.90609 A16 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A17 1.84607 0.00000 0.00040 0.00012 0.00053 1.84660 A18 1.92825 -0.00004 -0.00001 -0.00020 -0.00021 1.92804 A19 1.91988 -0.00002 0.00000 -0.00010 -0.00010 1.91977 A20 1.92972 0.00001 -0.00001 -0.00040 -0.00040 1.92931 A21 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A22 1.91210 0.00000 -0.00002 -0.00032 -0.00033 1.91177 A23 1.90603 0.00002 0.00001 0.00056 0.00058 1.90660 A24 1.85985 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A25 2.07995 -0.00001 -0.00001 0.00002 0.00000 2.07996 A26 1.99991 0.00002 0.00002 -0.00001 0.00000 1.99991 A27 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A28 1.99991 0.00002 0.00002 -0.00001 0.00000 1.99991 A29 2.07995 -0.00001 -0.00001 0.00002 0.00000 2.07996 A30 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A31 1.95192 -0.00003 0.00038 -0.00011 0.00027 1.95219 A32 1.91473 -0.00003 -0.00001 -0.00010 -0.00010 1.91462 A33 1.94571 0.00017 -0.00072 0.00184 0.00113 1.94685 A34 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A35 1.81708 -0.00008 0.00028 -0.00084 -0.00056 1.81653 A36 1.83782 -0.00004 -0.00014 -0.00046 -0.00062 1.83720 A37 1.91472 -0.00003 -0.00001 -0.00010 -0.00010 1.91462 A38 1.95191 -0.00003 0.00038 -0.00010 0.00028 1.95219 A39 1.94573 0.00017 -0.00072 0.00183 0.00111 1.94684 A40 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A41 1.83782 -0.00004 -0.00014 -0.00046 -0.00061 1.83721 A42 1.81708 -0.00008 0.00029 -0.00084 -0.00055 1.81653 A43 2.01624 -0.00003 0.00005 -0.00010 -0.00005 2.01619 A44 1.87367 0.00002 -0.00008 0.00013 0.00007 1.87374 A45 1.87367 0.00002 -0.00008 0.00014 0.00007 1.87373 A46 1.90994 0.00005 0.00021 0.00067 0.00089 1.91083 A47 1.90994 0.00005 0.00021 0.00067 0.00089 1.91083 A48 1.87519 -0.00013 -0.00036 -0.00168 -0.00208 1.87311 A49 1.91295 0.00009 -0.00031 -0.00072 -0.00109 1.91186 A50 1.91295 0.00009 -0.00031 -0.00072 -0.00109 1.91186 D1 -0.95401 -0.00004 -0.00009 -0.00086 -0.00095 -0.95496 D2 -3.11764 0.00001 -0.00001 0.00005 0.00003 -3.11761 D3 1.03997 -0.00003 0.00017 -0.00065 -0.00049 1.03949 D4 1.17066 -0.00004 -0.00012 -0.00162 -0.00174 1.16892 D5 -0.99297 0.00001 -0.00003 -0.00072 -0.00075 -0.99373 D6 -3.11854 -0.00002 0.00014 -0.00142 -0.00127 -3.11982 D7 -3.08159 -0.00005 -0.00012 -0.00194 -0.00205 -3.08364 D8 1.03797 0.00000 -0.00003 -0.00103 -0.00107 1.03690 D9 -1.08760 -0.00003 0.00014 -0.00173 -0.00159 -1.08919 D10 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D11 2.11414 0.00000 -0.00002 -0.00072 -0.00074 2.11340 D12 -2.11013 -0.00002 -0.00002 -0.00104 -0.00106 -2.11119 D13 -2.11415 0.00000 0.00003 0.00073 0.00076 -2.11339 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D15 2.05891 -0.00001 0.00001 -0.00032 -0.00031 2.05860 D16 2.11012 0.00002 0.00003 0.00106 0.00108 2.11120 D17 -2.05892 0.00001 0.00000 0.00033 0.00033 -2.05859 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -2.12350 0.00006 0.00031 0.00098 0.00129 -2.12221 D20 1.00278 0.00007 0.00012 0.00099 0.00111 1.00389 D21 0.01345 0.00000 0.00020 0.00021 0.00042 0.01386 D22 3.13973 0.00001 0.00002 0.00023 0.00024 3.13997 D23 2.12659 -0.00005 0.00048 -0.00006 0.00041 2.12701 D24 -1.03031 -0.00004 0.00029 -0.00005 0.00024 -1.03007 D25 3.01831 0.00005 -0.00063 0.00116 0.00053 3.01884 D26 -1.03682 0.00003 -0.00017 0.00065 0.00048 -1.03634 D27 0.99196 0.00006 -0.00077 0.00111 0.00033 0.99230 D28 -1.25214 0.00002 -0.00073 0.00052 -0.00021 -1.25235 D29 0.97592 0.00000 -0.00027 0.00001 -0.00026 0.97566 D30 3.00470 0.00003 -0.00087 0.00047 -0.00041 3.00429 D31 0.89088 -0.00001 -0.00046 0.00027 -0.00019 0.89069 D32 3.11893 -0.00002 0.00001 -0.00025 -0.00024 3.11870 D33 -1.13547 0.00001 -0.00060 0.00022 -0.00038 -1.13585 D34 0.95401 0.00004 0.00009 0.00085 0.00094 0.95495 D35 -1.17066 0.00004 0.00011 0.00161 0.00172 -1.16893 D36 3.08159 0.00005 0.00011 0.00193 0.00204 3.08363 D37 3.11764 -0.00001 0.00001 -0.00005 -0.00004 3.11760 D38 0.99298 -0.00001 0.00003 0.00071 0.00074 0.99372 D39 -1.03796 0.00000 0.00003 0.00102 0.00105 -1.03691 D40 -1.03997 0.00003 -0.00017 0.00064 0.00047 -1.03950 D41 3.11855 0.00002 -0.00015 0.00141 0.00126 3.11981 D42 1.08761 0.00003 -0.00015 0.00172 0.00157 1.08918 D43 -1.00278 -0.00007 -0.00011 -0.00100 -0.00111 -1.00388 D44 2.12350 -0.00006 -0.00031 -0.00097 -0.00128 2.12222 D45 -3.13973 -0.00001 -0.00001 -0.00023 -0.00023 -3.13996 D46 -0.01345 0.00000 -0.00020 -0.00020 -0.00041 -0.01386 D47 1.03032 0.00003 -0.00028 0.00004 -0.00024 1.03008 D48 -2.12659 0.00005 -0.00048 0.00006 -0.00041 -2.12700 D49 1.03680 -0.00003 0.00017 -0.00063 -0.00046 1.03634 D50 -3.01833 -0.00005 0.00064 -0.00115 -0.00051 -3.01884 D51 -0.99199 -0.00006 0.00077 -0.00109 -0.00031 -0.99230 D52 -0.97594 0.00000 0.00027 0.00001 0.00028 -0.97566 D53 1.25211 -0.00002 0.00074 -0.00050 0.00023 1.25235 D54 -3.00473 -0.00003 0.00087 -0.00045 0.00043 -3.00430 D55 -3.11895 0.00002 -0.00001 0.00026 0.00025 -3.11870 D56 -0.89090 0.00000 0.00046 -0.00026 0.00020 -0.89070 D57 1.13544 -0.00001 0.00060 -0.00020 0.00040 1.13584 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12501 -0.00001 0.00021 -0.00002 0.00018 -3.12483 D60 3.12502 0.00001 -0.00021 0.00002 -0.00019 3.12482 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.20573 0.00005 -0.00061 0.00042 -0.00020 -2.20593 D64 2.09587 0.00016 -0.00094 0.00184 0.00090 2.09677 D65 2.20577 -0.00005 0.00061 -0.00045 0.00016 2.20593 D66 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -1.98156 0.00011 -0.00033 0.00140 0.00107 -1.98049 D68 -2.09582 -0.00016 0.00093 -0.00187 -0.00094 -2.09676 D69 1.98162 -0.00011 0.00032 -0.00144 -0.00113 1.98049 D70 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D71 -1.89962 0.00005 0.00282 0.00679 0.00960 -1.89002 D72 2.27630 0.00004 0.00257 0.00646 0.00903 2.28533 D73 0.17563 0.00007 0.00234 0.00736 0.00971 0.18533 D74 1.89957 -0.00004 -0.00281 -0.00675 -0.00956 1.89001 D75 -0.17568 -0.00007 -0.00233 -0.00733 -0.00966 -0.18533 D76 -2.27636 -0.00004 -0.00256 -0.00642 -0.00898 -2.28534 D77 -2.29939 -0.00007 -0.00355 -0.01140 -0.01494 -2.31433 D78 1.78329 -0.00008 -0.00369 -0.01180 -0.01550 1.76779 D79 -0.28884 -0.00009 -0.00386 -0.01200 -0.01585 -0.30470 D80 2.29942 0.00007 0.00354 0.01138 0.01492 2.31434 D81 -1.78327 0.00008 0.00369 0.01178 0.01548 -1.76779 D82 0.28887 0.00009 0.00385 0.01199 0.01583 0.30470 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.032004 0.001800 NO RMS Displacement 0.004188 0.001200 NO Predicted change in Energy=-6.938007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237055 0.356142 -0.002845 2 6 0 -2.155990 0.888517 -1.457270 3 6 0 -2.154674 -1.716357 -1.460890 4 6 0 -2.236279 -1.188107 -0.004992 5 1 0 -1.383493 0.742958 0.579816 6 1 0 -3.150529 0.749487 0.478476 7 1 0 -1.382332 -1.575685 0.576597 8 1 0 -3.149359 -1.583705 0.475228 9 6 0 -0.935461 0.258618 -2.102692 10 1 0 -0.160098 0.896850 -2.495051 11 6 0 -0.934783 -1.083434 -2.104560 12 1 0 -0.158778 -1.719789 -2.498692 13 1 0 -2.128576 -2.823091 -1.474043 14 1 0 -2.131012 1.995309 -1.467349 15 6 0 -3.378080 0.365108 -2.262318 16 1 0 -3.431978 0.818419 -3.270491 17 6 0 -3.377292 -1.191952 -2.264484 18 1 0 -3.430729 -1.642514 -3.273913 19 6 0 -5.241672 -0.416049 -1.054127 20 1 0 -6.297615 -0.416160 -1.361128 21 1 0 -5.063884 -0.417466 0.030576 22 8 0 -4.624616 0.743725 -1.639873 23 8 0 -4.623442 -1.573562 -1.643098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550918 0.000000 3 C 2.535337 2.604877 0.000000 4 C 1.544250 2.535335 1.550918 0.000000 5 H 1.103489 2.183496 3.287465 2.190492 0.000000 6 H 1.104909 2.180722 3.291391 2.196329 1.769951 7 H 2.190492 3.287469 2.183496 1.103489 2.318645 8 H 2.196328 3.291384 2.180722 1.104909 2.922769 9 C 2.472452 1.517575 2.408094 2.861029 2.762457 10 H 3.288952 2.249587 3.446255 3.854603 3.312881 11 C 2.861030 2.408095 1.517575 2.472455 3.277639 12 H 3.854604 3.446255 2.249587 3.288956 4.128227 13 H 3.504813 3.711747 1.107120 2.200655 4.182127 14 H 2.200656 1.107120 3.711747 3.504812 2.513573 15 C 2.531253 1.554208 2.543916 2.968452 3.492689 16 H 3.509851 2.218294 3.366192 4.014887 4.361977 17 C 2.968458 2.543918 1.554207 2.531250 3.976072 18 H 4.014893 3.366195 2.218292 3.509848 4.973215 19 C 3.275545 3.374292 3.374287 3.275536 4.347253 20 H 4.350808 4.343326 4.343320 4.350799 5.409197 21 H 2.930964 3.517829 3.517826 2.930956 3.897887 22 O 2.920707 2.479601 3.490653 3.479794 3.928345 23 O 3.479803 3.490656 2.479598 2.920703 4.561236 6 7 8 9 10 6 H 0.000000 7 H 2.922767 0.000000 8 H 2.333194 1.769951 0.000000 9 C 3.436554 3.277644 3.865381 0.000000 10 H 4.219745 4.128232 4.889927 1.078180 0.000000 11 C 3.865385 2.762464 3.436556 1.342054 2.161977 12 H 4.889930 3.312891 4.219750 2.161978 2.616642 13 H 4.197621 2.513568 2.525417 3.363875 4.330742 14 H 2.525415 4.182132 4.197615 2.202067 2.479372 15 C 2.776955 3.976069 3.368137 2.450145 3.269911 16 H 3.760149 4.973215 4.458753 2.812424 3.363429 17 C 3.368150 3.492686 2.776948 2.844797 3.842732 18 H 4.458766 4.361974 3.760144 3.348496 4.213315 19 C 2.842574 4.347243 2.842554 4.483093 5.442642 20 H 3.827144 5.409185 3.827124 5.455084 6.378000 21 H 2.285459 3.897876 2.285440 4.695935 5.670391 22 O 2.580769 4.561229 3.473754 3.749587 4.548263 23 O 3.473774 3.928338 2.580760 4.143587 5.172059 11 12 13 14 15 11 C 0.000000 12 H 1.078180 0.000000 13 H 2.202067 2.479372 0.000000 14 H 3.363875 4.330742 4.818405 0.000000 15 C 2.844796 3.842730 3.513866 2.201069 0.000000 16 H 3.348495 4.213313 4.264584 2.515731 1.106710 17 C 2.450142 3.269907 2.201069 3.513867 1.557062 18 H 2.812419 3.363421 2.515730 4.264585 2.248698 19 C 4.483090 5.442638 3.957466 3.957474 2.354338 20 H 5.455081 6.377994 4.815283 4.815292 3.153761 21 H 4.695934 5.670389 4.082517 4.082523 2.951563 22 O 4.143587 5.172058 4.356592 2.795404 1.443829 23 O 3.749583 4.548257 2.795399 4.356596 2.385960 16 17 18 19 20 16 H 0.000000 17 C 2.248695 0.000000 18 H 2.460935 1.106711 0.000000 19 C 3.116275 2.354337 3.116276 0.000000 20 H 3.658104 3.153758 3.658103 1.099666 0.000000 21 H 3.884272 2.951563 3.884274 1.099177 1.859821 22 O 2.021603 2.385959 3.128832 1.438379 2.054740 23 O 3.128828 1.443827 2.021602 1.438378 2.054736 21 22 23 21 H 0.000000 22 O 2.081279 0.000000 23 O 2.081282 2.317290 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.691251 -0.772134 1.423826 2 6 0 -0.793484 -1.302438 -0.030022 3 6 0 -0.793477 1.302439 -0.030007 4 6 0 -0.691242 0.772116 1.423833 5 1 0 -1.536558 -1.159330 2.018152 6 1 0 0.228836 -1.166615 1.891425 7 1 0 -1.536541 1.159315 2.018169 8 1 0 0.228852 1.166579 1.891433 9 6 0 -2.022828 -0.671019 -0.656967 10 1 0 -2.804084 -1.308309 -1.039030 11 6 0 -2.022823 0.671035 -0.656961 12 1 0 -2.804075 1.308334 -1.039019 13 1 0 -0.819177 2.409203 -0.041247 14 1 0 -0.819189 -2.409202 -0.041278 15 6 0 0.417189 -0.778527 -0.851819 16 1 0 0.456358 -1.230457 -1.861290 17 6 0 0.417192 0.778535 -0.851811 18 1 0 0.456359 1.230478 -1.861277 19 6 0 2.298359 -0.000003 0.330555 20 1 0 3.349782 0.000000 0.008414 21 1 0 2.136175 -0.000011 1.417702 22 8 0 1.672340 -1.158645 -0.247874 23 8 0 1.672342 1.158644 -0.247865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958218 1.1852405 1.0819038 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1849217886 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000285 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113665608365 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9970 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 -0.000029387 -0.000029111 -0.000054300 2 6 -0.000054450 -0.000095198 -0.000034363 3 6 -0.000054315 0.000094890 -0.000033987 4 6 -0.000028540 0.000029299 -0.000053471 5 1 0.000010945 0.000018222 0.000010966 6 1 0.000051345 -0.000006313 -0.000012806 7 1 0.000010809 -0.000018131 0.000010834 8 1 0.000051108 0.000006144 -0.000012724 9 6 -0.000023130 -0.000036149 -0.000061670 10 1 0.000002759 -0.000005834 -0.000008555 11 6 -0.000022863 0.000036330 -0.000060867 12 1 0.000002811 0.000005916 -0.000008560 13 1 -0.000032901 0.000016549 -0.000001558 14 1 -0.000032966 -0.000016613 -0.000001536 15 6 0.000232377 0.000131936 0.000325588 16 1 -0.000010569 0.000061823 0.000070836 17 6 0.000232835 -0.000132653 0.000324488 18 1 -0.000010581 -0.000061624 0.000070805 19 6 -0.000082132 0.000000127 0.000170780 20 1 0.000045252 0.000000198 0.000040597 21 1 0.000011382 -0.000000202 -0.000018014 22 8 -0.000134623 -0.000011438 -0.000331452 23 8 -0.000135165 0.000011832 -0.000331031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331452 RMS 0.000102505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175009 RMS 0.000050185 Search for a local minimum. Step number 3 out of a maximum of 138 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= -9.80D-06 DEPred=-6.94D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3517D-01 Trust test= 1.41D+00 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00307 0.00363 0.00609 0.01173 0.01617 Eigenvalues --- 0.01886 0.01933 0.02923 0.03112 0.03630 Eigenvalues --- 0.03937 0.04348 0.04486 0.04909 0.05026 Eigenvalues --- 0.05198 0.05224 0.05962 0.06859 0.07283 Eigenvalues --- 0.07701 0.07795 0.07849 0.07850 0.08400 Eigenvalues --- 0.08631 0.09429 0.10060 0.10387 0.11409 Eigenvalues --- 0.11530 0.11989 0.12105 0.15985 0.16002 Eigenvalues --- 0.16276 0.18926 0.23632 0.23776 0.24144 Eigenvalues --- 0.25790 0.25875 0.27699 0.27809 0.29909 Eigenvalues --- 0.30142 0.32907 0.32915 0.32929 0.33059 Eigenvalues --- 0.33145 0.33243 0.33299 0.33348 0.33720 Eigenvalues --- 0.33863 0.36194 0.36215 0.36216 0.36258 Eigenvalues --- 0.39414 0.40496 0.51120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.22342806D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69685 -0.74931 0.05245 Iteration 1 RMS(Cart)= 0.00383830 RMS(Int)= 0.00002154 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93081 -0.00005 0.00037 -0.00061 -0.00024 2.93058 R2 2.91821 -0.00001 0.00014 -0.00033 -0.00019 2.91802 R3 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R4 2.08798 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R5 2.86780 0.00000 -0.00010 0.00013 0.00003 2.86783 R6 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R7 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R8 2.93081 -0.00005 0.00037 -0.00060 -0.00023 2.93058 R9 2.86780 0.00000 -0.00011 0.00013 0.00003 2.86783 R10 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R11 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R12 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R13 2.08797 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R14 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R15 2.53611 -0.00008 0.00009 -0.00008 0.00001 2.53613 R16 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R17 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R18 2.94242 0.00013 0.00000 0.00034 0.00034 2.94276 R19 2.72844 0.00003 0.00042 -0.00023 0.00018 2.72862 R20 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R21 2.72844 0.00003 0.00042 -0.00023 0.00019 2.72863 R22 2.07807 -0.00005 -0.00009 -0.00027 -0.00036 2.07771 R23 2.07714 -0.00002 0.00012 -0.00009 0.00003 2.07717 R24 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 R25 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 A1 1.91977 0.00000 -0.00007 0.00011 0.00004 1.91981 A2 1.91177 0.00000 -0.00023 -0.00006 -0.00029 1.91149 A3 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A4 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92924 A5 1.93587 0.00000 0.00044 -0.00006 0.00038 1.93625 A6 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85913 A7 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87334 A8 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93152 A9 1.90610 0.00006 0.00080 0.00012 0.00092 1.90701 A10 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A11 1.84660 -0.00005 0.00029 -0.00070 -0.00041 1.84619 A12 1.92804 -0.00002 -0.00015 -0.00030 -0.00045 1.92759 A13 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87334 A14 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93151 A15 1.90609 0.00006 0.00079 0.00012 0.00091 1.90700 A16 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A17 1.84660 -0.00005 0.00030 -0.00070 -0.00041 1.84619 A18 1.92804 -0.00002 -0.00015 -0.00030 -0.00044 1.92760 A19 1.91977 -0.00001 -0.00007 0.00011 0.00004 1.91981 A20 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92923 A21 1.93587 0.00000 0.00044 -0.00006 0.00038 1.93625 A22 1.91177 0.00000 -0.00023 -0.00005 -0.00028 1.91149 A23 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A24 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85913 A25 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A26 1.99991 0.00000 0.00000 -0.00003 -0.00004 1.99988 A27 2.20320 -0.00001 -0.00001 -0.00006 -0.00007 2.20313 A28 1.99991 0.00000 0.00000 -0.00003 -0.00003 1.99988 A29 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A30 2.20320 -0.00001 0.00000 -0.00006 -0.00007 2.20313 A31 1.95219 -0.00008 0.00012 -0.00080 -0.00068 1.95151 A32 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A33 1.94685 0.00017 0.00091 0.00151 0.00244 1.94928 A34 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A35 1.81653 -0.00009 -0.00044 -0.00096 -0.00139 1.81514 A36 1.83720 -0.00004 -0.00040 -0.00023 -0.00065 1.83655 A37 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A38 1.95219 -0.00008 0.00013 -0.00079 -0.00067 1.95152 A39 1.94684 0.00018 0.00090 0.00151 0.00243 1.94927 A40 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A41 1.83721 -0.00004 -0.00040 -0.00023 -0.00065 1.83655 A42 1.81653 -0.00009 -0.00043 -0.00096 -0.00139 1.81514 A43 2.01619 -0.00001 -0.00004 0.00013 0.00009 2.01628 A44 1.87374 0.00001 0.00006 -0.00020 -0.00012 1.87362 A45 1.87373 0.00001 0.00006 -0.00019 -0.00012 1.87362 A46 1.91083 0.00003 0.00058 0.00042 0.00102 1.91185 A47 1.91083 0.00003 0.00058 0.00042 0.00101 1.91185 A48 1.87311 -0.00008 -0.00139 -0.00068 -0.00213 1.87098 A49 1.91186 0.00007 -0.00070 -0.00059 -0.00137 1.91050 A50 1.91186 0.00007 -0.00070 -0.00059 -0.00137 1.91050 D1 -0.95496 0.00001 -0.00065 0.00031 -0.00033 -0.95529 D2 -3.11761 -0.00001 0.00003 -0.00053 -0.00051 -3.11812 D3 1.03949 -0.00002 -0.00037 -0.00023 -0.00061 1.03888 D4 1.16892 0.00002 -0.00119 0.00060 -0.00059 1.16833 D5 -0.99373 0.00000 -0.00052 -0.00025 -0.00077 -0.99449 D6 -3.11982 -0.00001 -0.00091 0.00005 -0.00086 -3.12068 D7 -3.08364 0.00000 -0.00141 0.00040 -0.00101 -3.08465 D8 1.03690 -0.00001 -0.00074 -0.00045 -0.00119 1.03571 D9 -1.08919 -0.00002 -0.00113 -0.00015 -0.00128 -1.09047 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.11340 0.00000 -0.00051 0.00013 -0.00038 2.11302 D12 -2.11119 0.00000 -0.00074 0.00012 -0.00061 -2.11180 D13 -2.11339 0.00000 0.00052 -0.00014 0.00038 -2.11300 D14 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D15 2.05860 0.00000 -0.00022 -0.00001 -0.00023 2.05837 D16 2.11120 0.00000 0.00075 -0.00013 0.00062 2.11182 D17 -2.05859 0.00000 0.00023 0.00000 0.00024 -2.05835 D18 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D19 -2.12221 0.00001 0.00085 -0.00038 0.00046 -2.12175 D20 1.00389 0.00000 0.00075 -0.00043 0.00033 1.00422 D21 0.01386 0.00002 0.00026 0.00020 0.00045 0.01431 D22 3.13997 0.00000 0.00016 0.00015 0.00031 3.14028 D23 2.12701 -0.00005 0.00021 -0.00037 -0.00016 2.12684 D24 -1.03007 -0.00006 0.00011 -0.00041 -0.00030 -1.03037 D25 3.01884 0.00001 0.00048 0.00018 0.00066 3.01950 D26 -1.03634 0.00002 0.00037 0.00026 0.00063 -1.03571 D27 0.99230 0.00006 0.00037 0.00092 0.00128 0.99357 D28 -1.25235 0.00003 -0.00002 0.00036 0.00034 -1.25201 D29 0.97566 0.00004 -0.00013 0.00043 0.00030 0.97596 D30 3.00429 0.00008 -0.00013 0.00110 0.00095 3.00524 D31 0.89069 -0.00001 -0.00005 0.00031 0.00026 0.89095 D32 3.11870 0.00000 -0.00017 0.00038 0.00022 3.11892 D33 -1.13585 0.00004 -0.00016 0.00105 0.00087 -1.13498 D34 0.95495 -0.00001 0.00064 -0.00030 0.00033 0.95528 D35 -1.16893 -0.00001 0.00118 -0.00059 0.00059 -1.16834 D36 3.08363 0.00000 0.00140 -0.00039 0.00101 3.08464 D37 3.11760 0.00001 -0.00003 0.00054 0.00051 3.11811 D38 0.99372 0.00000 0.00051 0.00025 0.00076 0.99448 D39 -1.03691 0.00001 0.00073 0.00045 0.00118 -1.03572 D40 -1.03950 0.00002 0.00036 0.00024 0.00060 -1.03889 D41 3.11981 0.00001 0.00090 -0.00005 0.00086 3.12067 D42 1.08918 0.00002 0.00112 0.00015 0.00128 1.09046 D43 -1.00388 0.00000 -0.00075 0.00043 -0.00032 -1.00421 D44 2.12222 -0.00001 -0.00084 0.00038 -0.00046 2.12176 D45 -3.13996 0.00000 -0.00016 -0.00015 -0.00031 -3.14027 D46 -0.01386 -0.00002 -0.00025 -0.00020 -0.00045 -0.01431 D47 1.03008 0.00006 -0.00012 0.00041 0.00030 1.03038 D48 -2.12700 0.00005 -0.00020 0.00037 0.00016 -2.12684 D49 1.03634 -0.00002 -0.00035 -0.00025 -0.00061 1.03573 D50 -3.01884 -0.00001 -0.00047 -0.00018 -0.00064 -3.01948 D51 -0.99230 -0.00006 -0.00035 -0.00092 -0.00125 -0.99355 D52 -0.97566 -0.00004 0.00015 -0.00043 -0.00029 -0.97595 D53 1.25235 -0.00003 0.00003 -0.00035 -0.00032 1.25203 D54 -3.00430 -0.00008 0.00015 -0.00109 -0.00093 -3.00523 D55 -3.11870 0.00000 0.00017 -0.00038 -0.00021 -3.11891 D56 -0.89070 0.00001 0.00006 -0.00030 -0.00024 -0.89094 D57 1.13584 -0.00004 0.00018 -0.00104 -0.00085 1.13499 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12483 0.00001 0.00009 0.00005 0.00014 -3.12468 D60 3.12482 -0.00001 -0.00010 -0.00005 -0.00015 3.12468 D61 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D62 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D63 -2.20593 0.00007 -0.00003 0.00064 0.00061 -2.20532 D64 2.09677 0.00017 0.00079 0.00169 0.00249 2.09926 D65 2.20593 -0.00007 0.00001 -0.00064 -0.00064 2.20530 D66 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D67 -1.98049 0.00011 0.00081 0.00106 0.00187 -1.97862 D68 -2.09676 -0.00017 -0.00082 -0.00170 -0.00253 -2.09929 D69 1.98049 -0.00011 -0.00084 -0.00106 -0.00191 1.97858 D70 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D71 -1.89002 -0.00001 0.00620 0.00320 0.00940 -1.88062 D72 2.28533 0.00005 0.00584 0.00394 0.00978 2.29511 D73 0.18533 0.00004 0.00636 0.00395 0.01031 0.19564 D74 1.89001 0.00001 -0.00617 -0.00319 -0.00937 1.88065 D75 -0.18533 -0.00004 -0.00632 -0.00395 -0.01027 -0.19560 D76 -2.28534 -0.00005 -0.00581 -0.00393 -0.00974 -2.29507 D77 -2.31433 -0.00002 -0.00979 -0.00585 -0.01564 -2.32997 D78 1.76779 -0.00004 -0.01016 -0.00616 -0.01632 1.75147 D79 -0.30470 -0.00005 -0.01038 -0.00650 -0.01687 -0.32157 D80 2.31434 0.00002 0.00978 0.00585 0.01562 2.32995 D81 -1.76779 0.00004 0.01014 0.00615 0.01630 -1.75148 D82 0.30470 0.00005 0.01036 0.00650 0.01686 0.32156 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030367 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-4.381702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239210 0.356086 -0.003048 2 6 0 -2.157412 0.888476 -1.457294 3 6 0 -2.156088 -1.716321 -1.460919 4 6 0 -2.238430 -1.188061 -0.005197 5 1 0 -1.385659 0.742842 0.579764 6 1 0 -3.152394 0.749780 0.478245 7 1 0 -1.384494 -1.575576 0.576545 8 1 0 -3.151221 -1.584014 0.474989 9 6 0 -0.936126 0.258622 -2.101364 10 1 0 -0.160227 0.896800 -2.492757 11 6 0 -0.935447 -1.083437 -2.103235 12 1 0 -0.158903 -1.719736 -2.496407 13 1 0 -2.130508 -2.823020 -1.474124 14 1 0 -2.132958 1.995233 -1.467422 15 6 0 -3.377829 0.365198 -2.264165 16 1 0 -3.429396 0.818805 -3.272147 17 6 0 -3.377043 -1.192041 -2.266326 18 1 0 -3.428168 -1.642900 -3.275561 19 6 0 -5.237948 -0.416042 -1.052518 20 1 0 -6.297110 -0.416178 -1.347516 21 1 0 -5.047815 -0.417434 0.030105 22 8 0 -4.627263 0.742938 -1.646791 23 8 0 -4.626079 -1.572758 -1.649976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550794 0.000000 3 C 2.535186 2.604799 0.000000 4 C 1.544149 2.535183 1.550794 0.000000 5 H 1.103539 2.183212 3.287161 2.190385 0.000000 6 H 1.104782 2.180719 3.291600 2.196423 1.769663 7 H 2.190385 3.287165 2.183214 1.103539 2.318420 8 H 2.196422 3.291592 2.180719 1.104782 2.922746 9 C 2.471934 1.517590 2.408085 2.860560 2.761340 10 H 3.288342 2.249667 3.446238 3.854028 3.311461 11 C 2.860561 2.408086 1.517589 2.471937 3.276655 12 H 3.854031 3.446239 2.249666 3.288349 4.126990 13 H 3.504654 3.711632 1.107074 2.200564 4.181940 14 H 2.200565 1.107074 3.711632 3.504653 2.513546 15 C 2.531638 1.553795 2.543733 2.968801 3.492748 16 H 3.509653 2.217316 3.365817 4.014832 4.361176 17 C 2.968802 2.543734 1.553796 2.531631 3.976129 18 H 4.014836 3.365826 2.217320 3.509649 4.972639 19 C 3.269556 3.369765 3.369773 3.269556 4.341369 20 H 4.344023 4.341805 4.341807 4.344019 5.401859 21 H 2.913365 3.503168 3.503190 2.913375 3.880689 22 O 2.924781 2.481382 3.491305 3.482831 3.932626 23 O 3.482809 3.491292 2.481373 2.924749 4.564435 6 7 8 9 10 6 H 0.000000 7 H 2.922741 0.000000 8 H 2.333796 1.769664 0.000000 9 C 3.436199 3.276662 3.865171 0.000000 10 H 4.219187 4.126995 4.889581 1.078184 0.000000 11 C 3.865175 2.761351 3.436200 1.342061 2.161952 12 H 4.889586 3.311478 4.219192 2.161952 2.616539 13 H 4.197725 2.513542 2.525081 3.364000 4.330899 14 H 2.525079 4.181947 4.197717 2.202295 2.479825 15 C 2.778406 3.976132 3.369532 2.449444 3.269223 16 H 3.761241 4.972637 4.460039 2.810860 3.361696 17 C 3.369540 3.492744 2.778389 2.844241 3.842191 18 H 4.460048 4.361176 3.761223 3.347357 4.212161 19 C 2.837588 4.341367 2.837580 4.478941 5.438850 20 H 3.818651 5.401852 3.818636 5.455619 6.379406 21 H 2.270647 3.880697 2.270660 4.680405 5.655136 22 O 2.586709 4.564459 3.477838 3.750425 4.549038 23 O 3.477823 3.932592 2.586660 4.144087 5.172314 11 12 13 14 15 11 C 0.000000 12 H 1.078184 0.000000 13 H 2.202295 2.479824 0.000000 14 H 3.364001 4.330900 4.818259 0.000000 15 C 2.844236 3.842184 3.513505 2.200345 0.000000 16 H 3.347337 4.212136 4.264140 2.514313 1.106547 17 C 2.449446 3.269224 2.200347 3.513504 1.557241 18 H 2.810874 3.361708 2.514316 4.264147 2.248981 19 C 4.478944 5.438854 3.953160 3.953145 2.353395 20 H 5.455619 6.379404 4.813470 4.813465 3.158004 21 H 4.680414 5.655149 4.069426 4.069391 2.943644 22 O 4.144092 5.172316 4.356565 2.796780 1.443926 23 O 3.750420 4.549034 2.796776 4.356552 2.385588 16 17 18 19 20 16 H 0.000000 17 C 2.248981 0.000000 18 H 2.461707 1.106546 0.000000 19 C 3.118086 2.353395 3.118077 0.000000 20 H 3.667856 3.158000 3.667837 1.099476 0.000000 21 H 3.879747 2.943652 3.879749 1.099193 1.859725 22 O 2.020501 2.385585 3.127770 1.438517 2.054629 23 O 3.127789 1.443927 2.020504 1.438517 2.054630 21 22 23 21 H 0.000000 22 O 2.082140 0.000000 23 O 2.082140 2.315698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.691716 -0.772056 1.423852 2 6 0 -0.792713 -1.302401 -0.029934 3 6 0 -0.792721 1.302399 -0.029971 4 6 0 -0.691716 0.772093 1.423830 5 1 0 -1.537812 -1.159183 2.017194 6 1 0 0.227449 -1.166873 1.892679 7 1 0 -1.537807 1.159238 2.017168 8 1 0 0.227453 1.166923 1.892637 9 6 0 -2.021947 -0.671044 -0.657190 10 1 0 -2.803209 -1.308290 -1.039326 11 6 0 -2.021950 0.671017 -0.657212 12 1 0 -2.803212 1.308249 -1.039372 13 1 0 -0.817892 2.409128 -0.041325 14 1 0 -0.817875 -2.409131 -0.041260 15 6 0 0.417374 -0.778629 -0.851903 16 1 0 0.455581 -1.230872 -1.861092 17 6 0 0.417374 0.778612 -0.851919 18 1 0 0.455596 1.230835 -1.861116 19 6 0 2.293512 0.000003 0.336501 20 1 0 3.348745 0.000009 0.027743 21 1 0 2.117486 -0.000001 1.421508 22 8 0 1.674539 -1.157849 -0.251362 23 8 0 1.674525 1.157849 -0.251357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952802 1.1855105 1.0825569 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2132877292 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000292 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113670548317 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9970 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 -0.000001470 0.000027306 0.000001759 2 6 0.000008853 -0.000033488 0.000025104 3 6 0.000008378 0.000033493 0.000025366 4 6 -0.000000768 -0.000027471 0.000002119 5 1 0.000016227 0.000012708 0.000025587 6 1 0.000003026 0.000002107 0.000013245 7 1 0.000016073 -0.000012677 0.000025339 8 1 0.000003016 -0.000002279 0.000013327 9 6 0.000042032 -0.000019217 -0.000078630 10 1 -0.000005119 -0.000001213 -0.000012616 11 6 0.000042317 0.000019701 -0.000078266 12 1 -0.000005037 0.000001294 -0.000012471 13 1 0.000021316 -0.000027108 0.000016062 14 1 0.000021391 0.000027153 0.000016288 15 6 0.000024636 0.000095329 0.000181574 16 1 -0.000015244 0.000059418 -0.000069277 17 6 0.000025361 -0.000096260 0.000181804 18 1 -0.000015126 -0.000059319 -0.000069359 19 6 -0.000140431 0.000000193 0.000074307 20 1 0.000024276 0.000000078 -0.000005843 21 1 -0.000006748 -0.000000078 -0.000031092 22 8 -0.000033234 -0.000042095 -0.000121837 23 8 -0.000033722 0.000042425 -0.000122490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181804 RMS 0.000052872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136126 RMS 0.000038187 Search for a local minimum. Step number 4 out of a maximum of 138 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= -4.94D-06 DEPred=-4.38D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 5.0454D-01 1.4220D-01 Trust test= 1.13D+00 RLast= 4.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00363 0.00610 0.01177 0.01617 Eigenvalues --- 0.01886 0.01936 0.02898 0.03111 0.03630 Eigenvalues --- 0.03936 0.04348 0.04506 0.04909 0.05022 Eigenvalues --- 0.05196 0.05227 0.05895 0.06860 0.07240 Eigenvalues --- 0.07701 0.07785 0.07850 0.07858 0.08382 Eigenvalues --- 0.08671 0.09388 0.10016 0.10368 0.10641 Eigenvalues --- 0.11514 0.11980 0.12139 0.15985 0.16000 Eigenvalues --- 0.16286 0.18919 0.22797 0.23767 0.24146 Eigenvalues --- 0.25734 0.25790 0.27672 0.27808 0.29960 Eigenvalues --- 0.30646 0.32907 0.32929 0.32932 0.33145 Eigenvalues --- 0.33239 0.33284 0.33299 0.33475 0.33710 Eigenvalues --- 0.33872 0.36160 0.36215 0.36216 0.36250 Eigenvalues --- 0.39387 0.40642 0.51045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.30328567D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16892 -0.15051 -0.29209 0.27367 Iteration 1 RMS(Cart)= 0.00103378 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 0.00004 -0.00003 0.00003 0.00000 2.93058 R2 2.91802 0.00005 -0.00008 0.00009 0.00001 2.91803 R3 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R4 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R5 2.86783 0.00007 0.00004 0.00026 0.00031 2.86814 R6 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R7 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R8 2.93058 0.00004 -0.00003 0.00003 0.00000 2.93058 R9 2.86783 0.00007 0.00004 0.00027 0.00031 2.86814 R10 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R11 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R12 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R13 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R14 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R15 2.53613 -0.00003 0.00002 -0.00002 0.00000 2.53612 R16 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R18 2.94276 0.00013 0.00000 0.00043 0.00043 2.94319 R19 2.72862 0.00003 0.00007 -0.00011 -0.00003 2.72859 R20 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R21 2.72863 0.00003 0.00008 -0.00011 -0.00003 2.72859 R22 2.07771 -0.00002 -0.00003 -0.00007 -0.00011 2.07760 R23 2.07717 -0.00003 -0.00002 -0.00010 -0.00012 2.07706 R24 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 R25 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 A1 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A2 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A3 1.90687 0.00001 0.00004 -0.00001 0.00003 1.90691 A4 1.92924 0.00000 -0.00001 0.00006 0.00005 1.92928 A5 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A6 1.85913 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A7 1.87334 0.00002 0.00004 0.00032 0.00037 1.87371 A8 1.93152 -0.00002 0.00002 -0.00021 -0.00019 1.93133 A9 1.90701 0.00006 0.00040 -0.00003 0.00037 1.90738 A10 1.97497 -0.00001 0.00004 -0.00014 -0.00011 1.97486 A11 1.84619 -0.00005 -0.00043 -0.00018 -0.00061 1.84559 A12 1.92759 -0.00001 -0.00007 0.00024 0.00017 1.92776 A13 1.87334 0.00002 0.00004 0.00032 0.00037 1.87371 A14 1.93151 -0.00002 0.00002 -0.00020 -0.00019 1.93133 A15 1.90700 0.00006 0.00041 -0.00003 0.00038 1.90738 A16 1.97497 -0.00001 0.00004 -0.00014 -0.00011 1.97486 A17 1.84619 -0.00005 -0.00043 -0.00018 -0.00061 1.84559 A18 1.92760 -0.00001 -0.00007 0.00024 0.00017 1.92776 A19 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A20 1.92923 0.00000 -0.00001 0.00006 0.00005 1.92928 A21 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A22 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A23 1.90687 0.00001 0.00004 -0.00001 0.00004 1.90691 A24 1.85913 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A25 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A26 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A27 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A28 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A29 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A30 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A31 1.95151 -0.00005 -0.00045 0.00000 -0.00045 1.95106 A32 1.91463 -0.00002 0.00000 -0.00008 -0.00008 1.91455 A33 1.94928 0.00014 0.00109 0.00023 0.00131 1.95059 A34 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A35 1.81514 -0.00006 -0.00050 -0.00007 -0.00058 1.81456 A36 1.83655 -0.00005 0.00001 -0.00014 -0.00013 1.83642 A37 1.91463 -0.00002 0.00001 -0.00008 -0.00008 1.91455 A38 1.95152 -0.00005 -0.00045 0.00000 -0.00045 1.95106 A39 1.94927 0.00014 0.00109 0.00024 0.00132 1.95059 A40 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A41 1.83655 -0.00005 0.00000 -0.00014 -0.00013 1.83642 A42 1.81514 -0.00006 -0.00050 -0.00007 -0.00058 1.81456 A43 2.01628 0.00000 -0.00003 0.00017 0.00014 2.01642 A44 1.87362 0.00002 0.00005 -0.00007 -0.00003 1.87359 A45 1.87362 0.00002 0.00005 -0.00008 -0.00003 1.87359 A46 1.91185 0.00001 0.00000 0.00008 0.00007 1.91191 A47 1.91185 0.00001 0.00000 0.00008 0.00007 1.91191 A48 1.87098 -0.00007 -0.00007 -0.00021 -0.00025 1.87073 A49 1.91050 0.00009 0.00004 0.00010 0.00018 1.91067 A50 1.91050 0.00009 0.00004 0.00010 0.00018 1.91067 D1 -0.95529 0.00001 0.00001 0.00018 0.00020 -0.95510 D2 -3.11812 0.00002 -0.00008 0.00028 0.00020 -3.11791 D3 1.03888 -0.00001 -0.00026 0.00013 -0.00013 1.03875 D4 1.16833 0.00001 -0.00003 0.00034 0.00031 1.16864 D5 -0.99449 0.00001 -0.00011 0.00043 0.00032 -0.99418 D6 -3.12068 -0.00001 -0.00030 0.00028 -0.00002 -3.12070 D7 -3.08465 0.00001 -0.00010 0.00035 0.00025 -3.08440 D8 1.03571 0.00001 -0.00019 0.00045 0.00026 1.03597 D9 -1.09047 -0.00001 -0.00038 0.00030 -0.00008 -1.09055 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11302 0.00000 -0.00006 0.00019 0.00013 2.11315 D12 -2.11180 -0.00001 -0.00011 0.00010 -0.00001 -2.11181 D13 -2.11300 0.00000 0.00005 -0.00019 -0.00014 -2.11315 D14 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D15 2.05837 -0.00001 -0.00005 -0.00009 -0.00015 2.05823 D16 2.11182 0.00001 0.00010 -0.00010 0.00000 2.11182 D17 -2.05835 0.00001 0.00005 0.00009 0.00014 -2.05822 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12175 0.00001 -0.00018 -0.00040 -0.00058 -2.12233 D20 1.00422 -0.00001 -0.00003 -0.00022 -0.00025 1.00397 D21 0.01431 0.00000 -0.00010 -0.00052 -0.00063 0.01369 D22 3.14028 -0.00002 0.00004 -0.00034 -0.00030 3.13999 D23 2.12684 -0.00005 -0.00046 -0.00043 -0.00088 2.12596 D24 -1.03037 -0.00006 -0.00031 -0.00025 -0.00055 -1.03093 D25 3.01950 0.00001 0.00070 -0.00011 0.00059 3.02008 D26 -1.03571 0.00001 0.00027 -0.00008 0.00018 -1.03553 D27 0.99357 0.00003 0.00092 -0.00017 0.00076 0.99433 D28 -1.25201 0.00004 0.00072 0.00016 0.00088 -1.25114 D29 0.97596 0.00004 0.00029 0.00019 0.00047 0.97643 D30 3.00524 0.00005 0.00094 0.00010 0.00105 3.00629 D31 0.89095 0.00000 0.00046 0.00001 0.00047 0.89141 D32 3.11892 0.00000 0.00003 0.00004 0.00006 3.11898 D33 -1.13498 0.00001 0.00068 -0.00005 0.00064 -1.13434 D34 0.95528 -0.00001 -0.00001 -0.00018 -0.00019 0.95509 D35 -1.16834 -0.00001 0.00003 -0.00033 -0.00030 -1.16865 D36 3.08464 -0.00001 0.00011 -0.00035 -0.00024 3.08439 D37 3.11811 -0.00002 0.00008 -0.00027 -0.00020 3.11791 D38 0.99448 -0.00001 0.00012 -0.00043 -0.00031 0.99417 D39 -1.03572 -0.00001 0.00019 -0.00044 -0.00025 -1.03597 D40 -1.03889 0.00001 0.00027 -0.00013 0.00014 -1.03875 D41 3.12067 0.00001 0.00031 -0.00028 0.00003 3.12069 D42 1.09046 0.00001 0.00038 -0.00029 0.00009 1.09055 D43 -1.00421 0.00001 0.00003 0.00022 0.00024 -1.00397 D44 2.12176 -0.00001 0.00018 0.00040 0.00057 2.12233 D45 -3.14027 0.00002 -0.00005 0.00034 0.00029 -3.13999 D46 -0.01431 0.00000 0.00010 0.00052 0.00062 -0.01369 D47 1.03038 0.00006 0.00030 0.00025 0.00055 1.03093 D48 -2.12684 0.00005 0.00045 0.00043 0.00088 -2.12596 D49 1.03573 -0.00001 -0.00027 0.00008 -0.00019 1.03554 D50 -3.01948 -0.00001 -0.00070 0.00010 -0.00059 -3.02007 D51 -0.99355 -0.00003 -0.00092 0.00017 -0.00076 -0.99432 D52 -0.97595 -0.00004 -0.00029 -0.00019 -0.00048 -0.97643 D53 1.25203 -0.00004 -0.00072 -0.00016 -0.00088 1.25115 D54 -3.00523 -0.00005 -0.00094 -0.00010 -0.00105 -3.00628 D55 -3.11891 0.00000 -0.00003 -0.00004 -0.00007 -3.11898 D56 -0.89094 0.00000 -0.00046 -0.00001 -0.00047 -0.89141 D57 1.13499 -0.00001 -0.00068 0.00005 -0.00064 1.13435 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12468 0.00002 -0.00016 -0.00020 -0.00036 -3.12504 D60 3.12468 -0.00002 0.00016 0.00020 0.00036 3.12504 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 -2.20532 0.00005 0.00066 0.00002 0.00068 -2.20465 D64 2.09926 0.00012 0.00129 0.00016 0.00145 2.10071 D65 2.20530 -0.00005 -0.00066 -0.00001 -0.00067 2.20463 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 -1.97862 0.00008 0.00064 0.00014 0.00078 -1.97784 D68 -2.09929 -0.00012 -0.00129 -0.00015 -0.00143 -2.10072 D69 1.97858 -0.00008 -0.00063 -0.00013 -0.00076 1.97782 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 -1.88062 -0.00002 -0.00080 0.00055 -0.00025 -1.88087 D72 2.29511 0.00000 -0.00052 0.00047 -0.00005 2.29506 D73 0.19564 0.00000 -0.00021 0.00048 0.00027 0.19591 D74 1.88065 0.00002 0.00080 -0.00056 0.00024 1.88088 D75 -0.19560 0.00000 0.00021 -0.00050 -0.00029 -0.19589 D76 -2.29507 0.00000 0.00052 -0.00048 0.00003 -2.29504 D77 -2.32997 0.00002 0.00031 -0.00056 -0.00025 -2.33022 D78 1.75147 0.00000 0.00032 -0.00078 -0.00045 1.75102 D79 -0.32157 0.00001 0.00037 -0.00079 -0.00042 -0.32200 D80 2.32995 -0.00002 -0.00031 0.00057 0.00026 2.33021 D81 -1.75148 0.00000 -0.00032 0.00078 0.00046 -1.75103 D82 0.32156 -0.00001 -0.00036 0.00079 0.00043 0.32199 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004795 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-5.799568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238256 0.356090 -0.002304 2 6 0 -2.157230 0.888482 -1.456593 3 6 0 -2.155909 -1.716328 -1.460215 4 6 0 -2.237475 -1.188065 -0.004451 5 1 0 -1.384446 0.742917 0.580193 6 1 0 -3.151202 0.749716 0.479486 7 1 0 -1.383275 -1.575647 0.576971 8 1 0 -3.150024 -1.583954 0.476238 9 6 0 -0.936423 0.258620 -2.101944 10 1 0 -0.161054 0.896804 -2.494377 11 6 0 -0.935743 -1.083437 -2.103811 12 1 0 -0.159730 -1.719740 -2.498019 13 1 0 -2.130139 -2.823073 -1.473216 14 1 0 -2.132583 1.995284 -1.466516 15 6 0 -3.377803 0.365312 -2.263355 16 1 0 -3.428824 0.818997 -3.271529 17 6 0 -3.377016 -1.192155 -2.265517 18 1 0 -3.427588 -1.643090 -3.274946 19 6 0 -5.239447 -0.416042 -1.053798 20 1 0 -6.298233 -0.416171 -1.349934 21 1 0 -5.050352 -0.417443 0.028944 22 8 0 -4.628077 0.742867 -1.647614 23 8 0 -4.626899 -1.572685 -1.650812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550794 0.000000 3 C 2.535193 2.604813 0.000000 4 C 1.544157 2.535193 1.550795 0.000000 5 H 1.103598 2.183319 3.287295 2.190470 0.000000 6 H 1.104778 2.180743 3.291569 2.196381 1.769637 7 H 2.190470 3.287297 2.183320 1.103598 2.318567 8 H 2.196382 3.291567 2.180743 1.104779 2.922739 9 C 2.472399 1.517753 2.408191 2.860963 2.762087 10 H 3.289007 2.249840 3.446360 3.854599 3.312604 11 C 2.860963 2.408191 1.517752 2.472400 3.277313 12 H 3.854599 3.446360 2.249840 3.289009 4.127954 13 H 3.504618 3.711690 1.107121 2.200464 4.181965 14 H 2.200463 1.107121 3.711691 3.504618 2.513394 15 C 2.531997 1.553825 2.543872 2.969171 3.493111 16 H 3.509925 2.217154 3.365865 4.015148 4.361311 17 C 2.969171 2.543872 1.553825 2.531994 3.976545 18 H 4.015149 3.365869 2.217156 3.509922 4.972882 19 C 3.272457 3.371066 3.371072 3.272458 4.344438 20 H 4.346942 4.342971 4.342973 4.346942 5.405014 21 H 2.916713 3.504628 3.504640 2.916720 3.884479 22 O 2.927095 2.482494 3.492045 3.484747 3.935005 23 O 3.484734 3.492038 2.482489 2.927078 4.566497 6 7 8 9 10 6 H 0.000000 7 H 2.922736 0.000000 8 H 2.333673 1.769638 0.000000 9 C 3.436598 3.277316 3.865505 0.000000 10 H 4.219773 4.127956 4.890056 1.078183 0.000000 11 C 3.865506 2.762092 3.436598 1.342059 2.161952 12 H 4.890057 3.312611 4.219775 2.161952 2.616547 13 H 4.197670 2.513393 2.525064 3.364088 4.330999 14 H 2.525064 4.181967 4.197668 2.202401 2.479936 15 C 2.778902 3.976546 3.369999 2.449036 3.268536 16 H 3.761913 4.972881 4.460679 2.809629 3.359812 17 C 3.370000 3.493109 2.778894 2.843941 3.841684 18 H 4.460681 4.361311 3.761904 3.346392 4.210771 19 C 2.840901 4.344439 2.840900 4.479932 5.439568 20 H 3.822286 5.405013 3.822282 5.456177 6.379546 21 H 2.274207 3.884485 2.274218 4.682111 5.656821 22 O 2.589548 4.566512 3.479868 3.750896 4.549175 23 O 3.479856 3.934987 2.589523 4.144492 5.172402 11 12 13 14 15 11 C 0.000000 12 H 1.078183 0.000000 13 H 2.202400 2.479935 0.000000 14 H 3.364089 4.330999 4.818362 0.000000 15 C 2.843939 3.841680 3.513799 2.200531 0.000000 16 H 3.346382 4.210758 4.264409 2.514352 1.106728 17 C 2.449037 3.268537 2.200531 3.513799 1.557469 18 H 2.809637 3.359820 2.514352 4.264413 2.249327 19 C 4.479934 5.439570 3.954427 3.954419 2.353563 20 H 5.456177 6.379546 4.814704 4.814700 3.158158 21 H 4.682115 5.656829 4.070772 4.070752 2.943597 22 O 4.144494 5.172403 4.357297 2.798005 1.443908 23 O 3.750894 4.549174 2.798003 4.357290 2.385640 16 17 18 19 20 16 H 0.000000 17 C 2.249328 0.000000 18 H 2.462090 1.106728 0.000000 19 C 3.118014 2.353563 3.118008 0.000000 20 H 3.667653 3.158156 3.667642 1.099420 0.000000 21 H 3.879596 2.943601 3.879596 1.099131 1.859708 22 O 2.020175 2.385638 3.127647 1.438562 2.054605 23 O 3.127659 1.443909 2.020177 1.438562 2.054607 21 22 23 21 H 0.000000 22 O 2.082182 0.000000 23 O 2.082181 2.315555 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.693573 -0.772066 1.424239 2 6 0 -0.792994 -1.302407 -0.029658 3 6 0 -0.793000 1.302406 -0.029682 4 6 0 -0.693574 0.772091 1.424225 5 1 0 -1.540260 -1.159266 2.016799 6 1 0 0.225101 -1.166818 1.894072 7 1 0 -1.540259 1.159301 2.016780 8 1 0 0.225101 1.166854 1.894047 9 6 0 -2.021420 -0.671038 -0.658877 10 1 0 -2.801952 -1.308287 -1.042494 11 6 0 -2.021422 0.671021 -0.658891 12 1 0 -2.801955 1.308260 -1.042521 13 1 0 -0.818351 2.409180 -0.040839 14 1 0 -0.818341 -2.409182 -0.040795 15 6 0 0.417704 -0.778740 -0.850849 16 1 0 0.455919 -1.231058 -1.860204 17 6 0 0.417703 0.778729 -0.850860 18 1 0 0.455927 1.231032 -1.860219 19 6 0 2.294684 0.000002 0.336486 20 1 0 3.349697 0.000004 0.027178 21 1 0 2.119098 0.000002 1.421502 22 8 0 1.675356 -1.157777 -0.251257 23 8 0 1.675348 1.157777 -0.251257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821044 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1738334179 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000246 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671552488 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 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 -0.000002536 0.000011317 -0.000037308 2 6 -0.000010904 -0.000041514 0.000016295 3 6 -0.000011043 0.000041552 0.000016553 4 6 -0.000002347 -0.000011329 -0.000037326 5 1 -0.000001125 -0.000001886 -0.000001546 6 1 -0.000002995 0.000000001 0.000000971 7 1 -0.000001120 0.000001871 -0.000001565 8 1 -0.000002911 0.000000028 0.000000986 9 6 -0.000015463 -0.000010863 -0.000007851 10 1 -0.000009721 0.000001744 0.000001110 11 6 -0.000015316 0.000010967 -0.000007875 12 1 -0.000009690 -0.000001762 0.000001185 13 1 0.000012431 -0.000000715 0.000004662 14 1 0.000012433 0.000000652 0.000004660 15 6 -0.000006073 0.000008232 0.000077952 16 1 0.000000316 0.000009529 -0.000021538 17 6 -0.000005986 -0.000008537 0.000078315 18 1 0.000000356 -0.000009640 -0.000021689 19 6 -0.000006502 0.000000020 0.000033879 20 1 0.000003606 -0.000000032 -0.000007857 21 1 0.000002935 0.000000059 -0.000015497 22 8 0.000035925 -0.000018485 -0.000038007 23 8 0.000035731 0.000018791 -0.000038510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078315 RMS 0.000020834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047572 RMS 0.000010458 Search for a local minimum. Step number 5 out of a maximum of 138 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 5 DE= -1.00D-06 DEPred=-5.80D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-03 DXNew= 5.0454D-01 1.5541D-02 Trust test= 1.73D+00 RLast= 5.18D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00337 0.00363 0.00610 0.01158 0.01617 Eigenvalues --- 0.01886 0.01934 0.02736 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04475 0.04909 0.04969 Eigenvalues --- 0.05201 0.05228 0.05662 0.06858 0.07034 Eigenvalues --- 0.07573 0.07701 0.07851 0.07853 0.08330 Eigenvalues --- 0.08376 0.08909 0.09460 0.10074 0.10366 Eigenvalues --- 0.11512 0.11979 0.12068 0.15986 0.16017 Eigenvalues --- 0.16292 0.18920 0.20707 0.23807 0.24148 Eigenvalues --- 0.25548 0.25790 0.27725 0.27808 0.29911 Eigenvalues --- 0.32440 0.32907 0.32929 0.33014 0.33109 Eigenvalues --- 0.33145 0.33299 0.33301 0.33565 0.33726 Eigenvalues --- 0.33878 0.36159 0.36215 0.36223 0.36255 Eigenvalues --- 0.39386 0.43218 0.51017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.75348108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10963 -0.02293 -0.16165 0.08868 -0.01373 Iteration 1 RMS(Cart)= 0.00016744 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R2 2.91803 0.00000 -0.00003 -0.00001 -0.00004 2.91800 R3 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R4 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R5 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R6 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R7 2.93630 -0.00004 -0.00012 0.00000 -0.00012 2.93619 R8 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R9 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R10 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R11 2.93630 -0.00004 -0.00012 0.00001 -0.00012 2.93619 R12 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R13 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R14 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R15 2.53612 -0.00002 -0.00001 -0.00003 -0.00004 2.53608 R16 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R17 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R18 2.94319 -0.00001 0.00008 -0.00005 0.00003 2.94322 R19 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 R20 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R21 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 R22 2.07760 0.00000 -0.00003 0.00002 -0.00002 2.07758 R23 2.07706 -0.00001 -0.00002 -0.00003 -0.00006 2.07700 R24 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 R25 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 A1 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A2 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A3 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A4 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A5 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A6 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A7 1.87371 0.00001 0.00009 0.00005 0.00014 1.87385 A8 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A9 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A10 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A11 1.84559 -0.00001 -0.00012 -0.00005 -0.00017 1.84541 A12 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A13 1.87371 0.00001 0.00009 0.00005 0.00014 1.87385 A14 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A15 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A16 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A17 1.84559 -0.00001 -0.00012 -0.00005 -0.00017 1.84542 A18 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A19 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A20 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A21 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A22 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A23 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A24 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A25 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A26 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A27 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A28 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A29 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A30 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A31 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A32 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A33 1.95059 0.00001 0.00024 0.00003 0.00027 1.95086 A34 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A35 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81447 A36 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A38 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A39 1.95059 0.00001 0.00024 0.00004 0.00027 1.95086 A40 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A41 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A42 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81448 A43 2.01642 0.00001 0.00003 0.00007 0.00010 2.01652 A44 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A45 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A46 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A47 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A48 1.87073 -0.00001 -0.00007 -0.00007 -0.00014 1.87059 A49 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 A50 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 D1 -0.95510 0.00001 0.00006 0.00002 0.00008 -0.95501 D2 -3.11791 0.00001 -0.00003 0.00018 0.00015 -3.11776 D3 1.03875 0.00000 -0.00002 0.00001 -0.00001 1.03873 D4 1.16864 0.00000 0.00011 -0.00005 0.00006 1.16870 D5 -0.99418 0.00000 0.00002 0.00011 0.00013 -0.99405 D6 -3.12070 0.00000 0.00003 -0.00006 -0.00004 -3.12074 D7 -3.08440 0.00000 0.00009 -0.00002 0.00006 -3.08433 D8 1.03597 0.00000 0.00000 0.00013 0.00014 1.03610 D9 -1.09055 0.00000 0.00001 -0.00004 -0.00003 -1.09058 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11315 0.00000 0.00004 -0.00005 -0.00001 2.11314 D12 -2.11181 0.00000 0.00002 -0.00006 -0.00003 -2.11184 D13 -2.11315 0.00000 -0.00004 0.00005 0.00001 -2.11314 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05823 0.00000 -0.00001 -0.00001 -0.00002 2.05820 D16 2.11182 0.00000 -0.00003 0.00005 0.00003 2.11185 D17 -2.05822 0.00000 0.00001 0.00001 0.00002 -2.05820 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12233 0.00000 -0.00011 -0.00012 -0.00023 -2.12255 D20 1.00397 -0.00001 -0.00008 -0.00002 -0.00010 1.00387 D21 0.01369 0.00000 -0.00005 -0.00021 -0.00026 0.01343 D22 3.13999 -0.00001 -0.00002 -0.00011 -0.00013 3.13985 D23 2.12596 0.00000 -0.00012 -0.00016 -0.00028 2.12568 D24 -1.03093 -0.00001 -0.00009 -0.00006 -0.00015 -1.03108 D25 3.02008 0.00000 0.00005 0.00010 0.00015 3.02024 D26 -1.03553 0.00000 0.00003 -0.00001 0.00002 -1.03551 D27 0.99433 0.00000 0.00013 0.00000 0.00014 0.99446 D28 -1.25114 0.00001 0.00011 0.00015 0.00026 -1.25088 D29 0.97643 0.00001 0.00009 0.00005 0.00013 0.97656 D30 3.00629 0.00001 0.00019 0.00006 0.00024 3.00654 D31 0.89141 0.00000 0.00007 0.00003 0.00010 0.89151 D32 3.11898 0.00000 0.00004 -0.00008 -0.00003 3.11895 D33 -1.13434 0.00000 0.00015 -0.00007 0.00008 -1.13426 D34 0.95509 -0.00001 -0.00006 -0.00002 -0.00008 0.95501 D35 -1.16865 0.00000 -0.00011 0.00005 -0.00006 -1.16870 D36 3.08439 0.00000 -0.00009 0.00003 -0.00006 3.08433 D37 3.11791 -0.00001 0.00003 -0.00018 -0.00015 3.11776 D38 0.99417 0.00000 -0.00002 -0.00011 -0.00013 0.99405 D39 -1.03597 0.00000 0.00000 -0.00013 -0.00013 -1.03611 D40 -1.03875 0.00000 0.00002 -0.00001 0.00002 -1.03874 D41 3.12069 0.00000 -0.00002 0.00006 0.00004 3.12073 D42 1.09055 0.00000 0.00000 0.00004 0.00003 1.09058 D43 -1.00397 0.00001 0.00008 0.00002 0.00009 -1.00387 D44 2.12233 0.00000 0.00011 0.00012 0.00022 2.12256 D45 -3.13999 0.00001 0.00002 0.00011 0.00013 -3.13985 D46 -0.01369 0.00000 0.00005 0.00021 0.00026 -0.01343 D47 1.03093 0.00001 0.00009 0.00006 0.00015 1.03108 D48 -2.12596 0.00000 0.00012 0.00016 0.00028 -2.12568 D49 1.03554 0.00000 -0.00003 0.00000 -0.00003 1.03551 D50 -3.02007 0.00000 -0.00005 -0.00010 -0.00016 -3.02023 D51 -0.99432 0.00000 -0.00013 -0.00001 -0.00014 -0.99446 D52 -0.97643 -0.00001 -0.00009 -0.00005 -0.00013 -0.97656 D53 1.25115 -0.00001 -0.00011 -0.00016 -0.00026 1.25088 D54 -3.00628 -0.00001 -0.00019 -0.00006 -0.00025 -3.00653 D55 -3.11898 0.00000 -0.00004 0.00007 0.00003 -3.11895 D56 -0.89141 0.00000 -0.00007 -0.00003 -0.00010 -0.89151 D57 1.13435 0.00000 -0.00015 0.00006 -0.00009 1.13427 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12504 0.00000 -0.00003 -0.00010 -0.00014 -3.12518 D60 3.12504 0.00000 0.00003 0.00011 0.00014 3.12518 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.20465 0.00000 0.00011 0.00004 0.00015 -2.20449 D64 2.10071 0.00001 0.00026 0.00004 0.00030 2.10100 D65 2.20463 0.00000 -0.00011 -0.00004 -0.00015 2.20448 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D67 -1.97784 0.00001 0.00015 0.00000 0.00015 -1.97769 D68 -2.10072 -0.00001 -0.00026 -0.00003 -0.00029 -2.10101 D69 1.97782 -0.00001 -0.00015 0.00001 -0.00014 1.97768 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 -1.88087 0.00000 0.00020 0.00008 0.00027 -1.88059 D72 2.29506 0.00000 0.00028 -0.00001 0.00028 2.29534 D73 0.19591 0.00000 0.00030 0.00008 0.00038 0.19629 D74 1.88088 0.00000 -0.00020 -0.00009 -0.00028 1.88060 D75 -0.19589 0.00000 -0.00030 -0.00008 -0.00039 -0.19628 D76 -2.29504 0.00000 -0.00028 0.00000 -0.00029 -2.29533 D77 -2.33022 0.00001 -0.00043 -0.00005 -0.00048 -2.33070 D78 1.75102 0.00000 -0.00047 -0.00014 -0.00061 1.75041 D79 -0.32200 0.00000 -0.00050 -0.00012 -0.00062 -0.32261 D80 2.33021 -0.00001 0.00043 0.00006 0.00048 2.33070 D81 -1.75103 0.00000 0.00047 0.00014 0.00061 -1.75041 D82 0.32199 0.00000 0.00050 0.00012 0.00062 0.32261 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.604951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5178 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3421 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1067 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5575 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4439 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1067 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4439 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0994 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5248 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2577 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5397 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9356 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5145 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3554 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.6569 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.2851 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1512 -DE/DX = 0.0 ! ! A11 A(9,2,15) 105.7442 -DE/DX = 0.0 ! ! A12 A(14,2,15) 110.4527 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3555 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6569 -DE/DX = 0.0 ! ! A15 A(4,3,17) 109.2849 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1512 -DE/DX = 0.0 ! ! A17 A(11,3,17) 105.7444 -DE/DX = 0.0 ! ! A18 A(13,3,17) 110.4528 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9971 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5397 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9356 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5249 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2576 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.5145 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1809 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.582 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2305 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.582 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.1809 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2305 -DE/DX = 0.0 ! ! A31 A(2,15,16) 111.7874 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.6955 -DE/DX = 0.0 ! ! A33 A(2,15,22) 111.7608 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1227 -DE/DX = 0.0 ! ! A35 A(16,15,22) 103.9667 -DE/DX = 0.0 ! ! A36 A(17,15,22) 105.2191 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.6955 -DE/DX = 0.0 ! ! A38 A(3,17,18) 111.7876 -DE/DX = 0.0 ! ! A39 A(3,17,23) 111.7604 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.1226 -DE/DX = 0.0 ! ! A41 A(15,17,23) 105.2192 -DE/DX = 0.0 ! ! A42 A(18,17,23) 103.9669 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5324 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.3488 -DE/DX = 0.0 ! ! A45 A(20,19,23) 107.3489 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5446 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5445 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.1849 -DE/DX = 0.0 ! ! A49 A(15,22,19) 109.4735 -DE/DX = 0.0 ! ! A50 A(17,23,19) 109.4735 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.723 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6433 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 59.5159 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9582 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9621 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -178.8029 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.723 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3567 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -62.4842 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0746 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9979 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.0743 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9277 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9983 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9273 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.6005 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5232 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7843 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.908 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 121.8085 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -59.0678 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 173.0381 -DE/DX = 0.0 ! ! D26 D(1,2,15,17) -59.3315 -DE/DX = 0.0 ! ! D27 D(1,2,15,22) 56.9708 -DE/DX = 0.0 ! ! D28 D(9,2,15,16) -71.6849 -DE/DX = 0.0 ! ! D29 D(9,2,15,17) 55.9455 -DE/DX = 0.0 ! ! D30 D(9,2,15,22) 172.2478 -DE/DX = 0.0 ! ! D31 D(14,2,15,16) 51.0743 -DE/DX = 0.0 ! ! D32 D(14,2,15,17) 178.7046 -DE/DX = 0.0 ! ! D33 D(14,2,15,22) -64.9931 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7227 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9585 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7227 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.6431 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9619 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3569 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -59.5162 -DE/DX = 0.0 ! ! D41 D(17,3,4,7) 178.8026 -DE/DX = 0.0 ! ! D42 D(17,3,4,8) 62.4838 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.523 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.6007 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.9079 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7842 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 59.0678 -DE/DX = 0.0 ! ! D48 D(17,3,11,12) -121.8085 -DE/DX = 0.0 ! ! D49 D(4,3,17,15) 59.332 -DE/DX = 0.0 ! ! D50 D(4,3,17,18) -173.0376 -DE/DX = 0.0 ! ! D51 D(4,3,17,23) -56.9702 -DE/DX = 0.0 ! ! D52 D(11,3,17,15) -55.945 -DE/DX = 0.0 ! ! D53 D(11,3,17,18) 71.6854 -DE/DX = 0.0 ! ! D54 D(11,3,17,23) -172.2472 -DE/DX = 0.0 ! ! D55 D(13,3,17,15) -178.7043 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) -51.0738 -DE/DX = 0.0 ! ! D57 D(13,3,17,23) 64.9935 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0001 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0516 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0514 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0003 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) -126.3169 -DE/DX = 0.0 ! ! D64 D(2,15,17,23) 120.3615 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) 126.316 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -113.3221 -DE/DX = 0.0 ! ! D68 D(22,15,17,3) -120.3626 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 113.3209 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) -0.0007 -DE/DX = 0.0 ! ! D71 D(2,15,22,19) -107.7656 -DE/DX = 0.0 ! ! D72 D(16,15,22,19) 131.4974 -DE/DX = 0.0 ! ! D73 D(17,15,22,19) 11.225 -DE/DX = 0.0 ! ! D74 D(3,17,23,19) 107.7667 -DE/DX = 0.0 ! ! D75 D(15,17,23,19) -11.2238 -DE/DX = 0.0 ! ! D76 D(18,17,23,19) -131.4963 -DE/DX = 0.0 ! ! D77 D(20,19,22,15) -133.512 -DE/DX = 0.0 ! ! D78 D(21,19,22,15) 100.3258 -DE/DX = 0.0 ! ! D79 D(23,19,22,15) -18.4491 -DE/DX = 0.0 ! ! D80 D(20,19,23,17) 133.5114 -DE/DX = 0.0 ! ! D81 D(21,19,23,17) -100.3264 -DE/DX = 0.0 ! ! D82 D(22,19,23,17) 18.4486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238256 0.356090 -0.002304 2 6 0 -2.157230 0.888482 -1.456593 3 6 0 -2.155909 -1.716328 -1.460215 4 6 0 -2.237475 -1.188065 -0.004451 5 1 0 -1.384446 0.742917 0.580193 6 1 0 -3.151202 0.749716 0.479486 7 1 0 -1.383275 -1.575647 0.576971 8 1 0 -3.150024 -1.583954 0.476238 9 6 0 -0.936423 0.258620 -2.101944 10 1 0 -0.161054 0.896804 -2.494377 11 6 0 -0.935743 -1.083437 -2.103811 12 1 0 -0.159730 -1.719740 -2.498019 13 1 0 -2.130139 -2.823073 -1.473216 14 1 0 -2.132583 1.995284 -1.466516 15 6 0 -3.377803 0.365312 -2.263355 16 1 0 -3.428824 0.818997 -3.271529 17 6 0 -3.377016 -1.192155 -2.265517 18 1 0 -3.427588 -1.643090 -3.274946 19 6 0 -5.239447 -0.416042 -1.053798 20 1 0 -6.298233 -0.416171 -1.349934 21 1 0 -5.050352 -0.417443 0.028944 22 8 0 -4.628077 0.742867 -1.647614 23 8 0 -4.626899 -1.572685 -1.650812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550794 0.000000 3 C 2.535193 2.604813 0.000000 4 C 1.544157 2.535193 1.550795 0.000000 5 H 1.103598 2.183319 3.287295 2.190470 0.000000 6 H 1.104778 2.180743 3.291569 2.196381 1.769637 7 H 2.190470 3.287297 2.183320 1.103598 2.318567 8 H 2.196382 3.291567 2.180743 1.104779 2.922739 9 C 2.472399 1.517753 2.408191 2.860963 2.762087 10 H 3.289007 2.249840 3.446360 3.854599 3.312604 11 C 2.860963 2.408191 1.517752 2.472400 3.277313 12 H 3.854599 3.446360 2.249840 3.289009 4.127954 13 H 3.504618 3.711690 1.107121 2.200464 4.181965 14 H 2.200463 1.107121 3.711691 3.504618 2.513394 15 C 2.531997 1.553825 2.543872 2.969171 3.493111 16 H 3.509925 2.217154 3.365865 4.015148 4.361311 17 C 2.969171 2.543872 1.553825 2.531994 3.976545 18 H 4.015149 3.365869 2.217156 3.509922 4.972882 19 C 3.272457 3.371066 3.371072 3.272458 4.344438 20 H 4.346942 4.342971 4.342973 4.346942 5.405014 21 H 2.916713 3.504628 3.504640 2.916720 3.884479 22 O 2.927095 2.482494 3.492045 3.484747 3.935005 23 O 3.484734 3.492038 2.482489 2.927078 4.566497 6 7 8 9 10 6 H 0.000000 7 H 2.922736 0.000000 8 H 2.333673 1.769638 0.000000 9 C 3.436598 3.277316 3.865505 0.000000 10 H 4.219773 4.127956 4.890056 1.078183 0.000000 11 C 3.865506 2.762092 3.436598 1.342059 2.161952 12 H 4.890057 3.312611 4.219775 2.161952 2.616547 13 H 4.197670 2.513393 2.525064 3.364088 4.330999 14 H 2.525064 4.181967 4.197668 2.202401 2.479936 15 C 2.778902 3.976546 3.369999 2.449036 3.268536 16 H 3.761913 4.972881 4.460679 2.809629 3.359812 17 C 3.370000 3.493109 2.778894 2.843941 3.841684 18 H 4.460681 4.361311 3.761904 3.346392 4.210771 19 C 2.840901 4.344439 2.840900 4.479932 5.439568 20 H 3.822286 5.405013 3.822282 5.456177 6.379546 21 H 2.274207 3.884485 2.274218 4.682111 5.656821 22 O 2.589548 4.566512 3.479868 3.750896 4.549175 23 O 3.479856 3.934987 2.589523 4.144492 5.172402 11 12 13 14 15 11 C 0.000000 12 H 1.078183 0.000000 13 H 2.202400 2.479935 0.000000 14 H 3.364089 4.330999 4.818362 0.000000 15 C 2.843939 3.841680 3.513799 2.200531 0.000000 16 H 3.346382 4.210758 4.264409 2.514352 1.106728 17 C 2.449037 3.268537 2.200531 3.513799 1.557469 18 H 2.809637 3.359820 2.514352 4.264413 2.249327 19 C 4.479934 5.439570 3.954427 3.954419 2.353563 20 H 5.456177 6.379546 4.814704 4.814700 3.158158 21 H 4.682115 5.656829 4.070772 4.070752 2.943597 22 O 4.144494 5.172403 4.357297 2.798005 1.443908 23 O 3.750894 4.549174 2.798003 4.357290 2.385640 16 17 18 19 20 16 H 0.000000 17 C 2.249328 0.000000 18 H 2.462090 1.106728 0.000000 19 C 3.118014 2.353563 3.118008 0.000000 20 H 3.667653 3.158156 3.667642 1.099420 0.000000 21 H 3.879596 2.943601 3.879596 1.099131 1.859708 22 O 2.020175 2.385638 3.127647 1.438562 2.054605 23 O 3.127659 1.443909 2.020177 1.438562 2.054607 21 22 23 21 H 0.000000 22 O 2.082182 0.000000 23 O 2.082181 2.315555 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.693573 -0.772066 1.424239 2 6 0 -0.792994 -1.302407 -0.029658 3 6 0 -0.793000 1.302406 -0.029682 4 6 0 -0.693574 0.772091 1.424225 5 1 0 -1.540260 -1.159266 2.016799 6 1 0 0.225101 -1.166818 1.894072 7 1 0 -1.540259 1.159301 2.016780 8 1 0 0.225101 1.166854 1.894047 9 6 0 -2.021420 -0.671038 -0.658877 10 1 0 -2.801952 -1.308287 -1.042494 11 6 0 -2.021422 0.671021 -0.658891 12 1 0 -2.801955 1.308260 -1.042521 13 1 0 -0.818351 2.409180 -0.040839 14 1 0 -0.818341 -2.409182 -0.040795 15 6 0 0.417704 -0.778740 -0.850849 16 1 0 0.455919 -1.231058 -1.860204 17 6 0 0.417703 0.778729 -0.850860 18 1 0 0.455927 1.231032 -1.860219 19 6 0 2.294684 0.000002 0.336486 20 1 0 3.349697 0.000004 0.027178 21 1 0 2.119098 0.000002 1.421502 22 8 0 1.675356 -1.157777 -0.251257 23 8 0 1.675348 1.157777 -0.251257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821044 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256635 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866134 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866134 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859132 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172516 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172516 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897352 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897352 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770473 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867841 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888599 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486853 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486854 Mulliken charges: 1 1 C -0.256636 2 C -0.122116 3 C -0.122115 4 C -0.256635 5 H 0.133866 6 H 0.140867 7 H 0.133866 8 H 0.140868 9 C -0.172516 10 H 0.146549 11 C -0.172516 12 H 0.146549 13 H 0.139891 14 H 0.139891 15 C 0.102648 16 H 0.137755 17 C 0.102648 18 H 0.137755 19 C 0.229527 20 H 0.132159 21 H 0.111401 22 O -0.486853 23 O -0.486854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018098 2 C 0.017775 3 C 0.017776 4 C 0.018099 9 C -0.025967 11 C -0.025967 15 C 0.240403 17 C 0.240403 19 C 0.473088 22 O -0.486853 23 O -0.486854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738334179D+02 E-N=-7.019012329609D+02 KE=-3.769881263789D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C9H12O2|YTS15|17-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.2382557494,0.3560901596,-0.0023039205|C,-2.15722 98546,0.8884817092,-1.456592978|C,-2.1559087536,-1.7163281436,-1.46021 53472|C,-2.2374745027,-1.1880651416,-0.0044512296|H,-1.3844459465,0.74 29174037,0.580192989|H,-3.1512024059,0.7497163881,0.4794862695|H,-1.38 327482,-1.5756467701,0.5769714104|H,-3.1500237251,-1.5839536179,0.4762 376949|C,-0.9364227313,0.2586203739,-2.1019439462|H,-0.161054452,0.896 8042378,-2.4943768566|C,-0.9357429169,-1.0834367296,-2.1038110958|H,-0 .1597295534,-1.7197399692,-2.4980189139|H,-2.1301394848,-2.8230726693, -1.4732159072|H,-2.1325834666,1.99528382,-1.4665158234|C,-3.3778034312 ,0.365311937,-2.2633554932|H,-3.4288238125,0.8189969761,-3.2715294391| C,-3.3770161141,-1.1921551217,-2.2655173208|H,-3.4275883252,-1.6430899 446,-3.2749461814|C,-5.239446553,-0.4160424032,-1.0537982879|H,-6.2982 326715,-0.4161707254,-1.3499341019|H,-5.0503521781,-0.4174430097,0.028 9440495|O,-4.6280770656,0.7428674187,-1.6476135752|O,-4.6268989358,-1. 5726847283,-1.6508119954||Version=EM64W-G09RevD.01|State=1-A|HF=-0.113 6716|RMSD=3.218e-009|RMSF=2.083e-005|Dipole=0.63254,0.0001072,0.155773 5|PG=C01 [X(C9H12O2)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:35:56 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\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2382557494,0.3560901596,-0.0023039205 C,0,-2.1572298546,0.8884817092,-1.456592978 C,0,-2.1559087536,-1.7163281436,-1.4602153472 C,0,-2.2374745027,-1.1880651416,-0.0044512296 H,0,-1.3844459465,0.7429174037,0.580192989 H,0,-3.1512024059,0.7497163881,0.4794862695 H,0,-1.38327482,-1.5756467701,0.5769714104 H,0,-3.1500237251,-1.5839536179,0.4762376949 C,0,-0.9364227313,0.2586203739,-2.1019439462 H,0,-0.161054452,0.8968042378,-2.4943768566 C,0,-0.9357429169,-1.0834367296,-2.1038110958 H,0,-0.1597295534,-1.7197399692,-2.4980189139 H,0,-2.1301394848,-2.8230726693,-1.4732159072 H,0,-2.1325834666,1.99528382,-1.4665158234 C,0,-3.3778034312,0.365311937,-2.2633554932 H,0,-3.4288238125,0.8189969761,-3.2715294391 C,0,-3.3770161141,-1.1921551217,-2.2655173208 H,0,-3.4275883252,-1.6430899446,-3.2749461814 C,0,-5.239446553,-0.4160424032,-1.0537982879 H,0,-6.2982326715,-0.4161707254,-1.3499341019 H,0,-5.0503521781,-0.4174430097,0.0289440495 O,0,-4.6280770656,0.7428674187,-1.6476135752 O,0,-4.6268989358,-1.5726847283,-1.6508119954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5538 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5178 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,17) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3421 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1067 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5575 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4439 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1067 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4439 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0994 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4386 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4386 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.997 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5248 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2577 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5397 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9356 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5145 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.3554 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.6569 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.2851 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 113.1512 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 105.7442 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 110.4527 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 107.3555 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.6569 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 109.2849 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 113.1512 calculate D2E/DX2 analytically ! ! A17 A(11,3,17) 105.7444 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 110.4528 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9971 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5397 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9356 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5249 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2576 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.5145 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.1809 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.582 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 126.2305 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.582 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.1809 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 126.2305 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 111.7874 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 109.6955 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 111.7608 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.1227 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 103.9667 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 105.2191 calculate D2E/DX2 analytically ! ! A37 A(3,17,15) 109.6955 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 111.7876 calculate D2E/DX2 analytically ! ! A39 A(3,17,23) 111.7604 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.1226 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 105.2192 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 103.9669 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 115.5324 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.3488 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 107.3489 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.5446 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.5445 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.1849 calculate D2E/DX2 analytically ! ! A49 A(15,22,19) 109.4735 calculate D2E/DX2 analytically ! ! A50 A(17,23,19) 109.4735 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.6433 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 59.5159 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9582 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -56.9621 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -178.8029 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.723 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.3567 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -62.4842 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 121.0746 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.9979 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.0743 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9277 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.9983 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9273 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.6005 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.5232 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.7843 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 179.908 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 121.8085 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -59.0678 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 173.0381 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,17) -59.3315 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,22) 56.9708 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,16) -71.6849 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,17) 55.9455 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,22) 172.2478 calculate D2E/DX2 analytically ! ! D31 D(14,2,15,16) 51.0743 calculate D2E/DX2 analytically ! ! D32 D(14,2,15,17) 178.7046 calculate D2E/DX2 analytically ! ! D33 D(14,2,15,22) -64.9931 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7227 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9585 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.7227 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.6431 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 56.9619 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.3569 calculate D2E/DX2 analytically ! ! D40 D(17,3,4,1) -59.5162 calculate D2E/DX2 analytically ! ! D41 D(17,3,4,7) 178.8026 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,8) 62.4838 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.523 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.6007 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) -179.9079 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.7842 calculate D2E/DX2 analytically ! ! D47 D(17,3,11,9) 59.0678 calculate D2E/DX2 analytically ! ! D48 D(17,3,11,12) -121.8085 calculate D2E/DX2 analytically ! ! D49 D(4,3,17,15) 59.332 calculate D2E/DX2 analytically ! ! D50 D(4,3,17,18) -173.0376 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,23) -56.9702 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,15) -55.945 calculate D2E/DX2 analytically ! ! D53 D(11,3,17,18) 71.6854 calculate D2E/DX2 analytically ! ! D54 D(11,3,17,23) -172.2472 calculate D2E/DX2 analytically ! ! D55 D(13,3,17,15) -178.7043 calculate D2E/DX2 analytically ! ! D56 D(13,3,17,18) -51.0738 calculate D2E/DX2 analytically ! ! D57 D(13,3,17,23) 64.9935 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0001 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.0516 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.0514 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,15,17,3) -0.0003 calculate D2E/DX2 analytically ! ! D63 D(2,15,17,18) -126.3169 calculate D2E/DX2 analytically ! ! D64 D(2,15,17,23) 120.3615 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,3) 126.316 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0005 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -113.3221 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,3) -120.3626 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 113.3209 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0007 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,19) -107.7656 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,19) 131.4974 calculate D2E/DX2 analytically ! ! D73 D(17,15,22,19) 11.225 calculate D2E/DX2 analytically ! ! D74 D(3,17,23,19) 107.7667 calculate D2E/DX2 analytically ! ! D75 D(15,17,23,19) -11.2238 calculate D2E/DX2 analytically ! ! D76 D(18,17,23,19) -131.4963 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,15) -133.512 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,15) 100.3258 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,15) -18.4491 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,17) 133.5114 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,17) -100.3264 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,17) 18.4486 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 -2.238256 0.356090 -0.002304 2 6 0 -2.157230 0.888482 -1.456593 3 6 0 -2.155909 -1.716328 -1.460215 4 6 0 -2.237475 -1.188065 -0.004451 5 1 0 -1.384446 0.742917 0.580193 6 1 0 -3.151202 0.749716 0.479486 7 1 0 -1.383275 -1.575647 0.576971 8 1 0 -3.150024 -1.583954 0.476238 9 6 0 -0.936423 0.258620 -2.101944 10 1 0 -0.161054 0.896804 -2.494377 11 6 0 -0.935743 -1.083437 -2.103811 12 1 0 -0.159730 -1.719740 -2.498019 13 1 0 -2.130139 -2.823073 -1.473216 14 1 0 -2.132583 1.995284 -1.466516 15 6 0 -3.377803 0.365312 -2.263355 16 1 0 -3.428824 0.818997 -3.271529 17 6 0 -3.377016 -1.192155 -2.265517 18 1 0 -3.427588 -1.643090 -3.274946 19 6 0 -5.239447 -0.416042 -1.053798 20 1 0 -6.298233 -0.416171 -1.349934 21 1 0 -5.050352 -0.417443 0.028944 22 8 0 -4.628077 0.742867 -1.647614 23 8 0 -4.626899 -1.572685 -1.650812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550794 0.000000 3 C 2.535193 2.604813 0.000000 4 C 1.544157 2.535193 1.550795 0.000000 5 H 1.103598 2.183319 3.287295 2.190470 0.000000 6 H 1.104778 2.180743 3.291569 2.196381 1.769637 7 H 2.190470 3.287297 2.183320 1.103598 2.318567 8 H 2.196382 3.291567 2.180743 1.104779 2.922739 9 C 2.472399 1.517753 2.408191 2.860963 2.762087 10 H 3.289007 2.249840 3.446360 3.854599 3.312604 11 C 2.860963 2.408191 1.517752 2.472400 3.277313 12 H 3.854599 3.446360 2.249840 3.289009 4.127954 13 H 3.504618 3.711690 1.107121 2.200464 4.181965 14 H 2.200463 1.107121 3.711691 3.504618 2.513394 15 C 2.531997 1.553825 2.543872 2.969171 3.493111 16 H 3.509925 2.217154 3.365865 4.015148 4.361311 17 C 2.969171 2.543872 1.553825 2.531994 3.976545 18 H 4.015149 3.365869 2.217156 3.509922 4.972882 19 C 3.272457 3.371066 3.371072 3.272458 4.344438 20 H 4.346942 4.342971 4.342973 4.346942 5.405014 21 H 2.916713 3.504628 3.504640 2.916720 3.884479 22 O 2.927095 2.482494 3.492045 3.484747 3.935005 23 O 3.484734 3.492038 2.482489 2.927078 4.566497 6 7 8 9 10 6 H 0.000000 7 H 2.922736 0.000000 8 H 2.333673 1.769638 0.000000 9 C 3.436598 3.277316 3.865505 0.000000 10 H 4.219773 4.127956 4.890056 1.078183 0.000000 11 C 3.865506 2.762092 3.436598 1.342059 2.161952 12 H 4.890057 3.312611 4.219775 2.161952 2.616547 13 H 4.197670 2.513393 2.525064 3.364088 4.330999 14 H 2.525064 4.181967 4.197668 2.202401 2.479936 15 C 2.778902 3.976546 3.369999 2.449036 3.268536 16 H 3.761913 4.972881 4.460679 2.809629 3.359812 17 C 3.370000 3.493109 2.778894 2.843941 3.841684 18 H 4.460681 4.361311 3.761904 3.346392 4.210771 19 C 2.840901 4.344439 2.840900 4.479932 5.439568 20 H 3.822286 5.405013 3.822282 5.456177 6.379546 21 H 2.274207 3.884485 2.274218 4.682111 5.656821 22 O 2.589548 4.566512 3.479868 3.750896 4.549175 23 O 3.479856 3.934987 2.589523 4.144492 5.172402 11 12 13 14 15 11 C 0.000000 12 H 1.078183 0.000000 13 H 2.202400 2.479935 0.000000 14 H 3.364089 4.330999 4.818362 0.000000 15 C 2.843939 3.841680 3.513799 2.200531 0.000000 16 H 3.346382 4.210758 4.264409 2.514352 1.106728 17 C 2.449037 3.268537 2.200531 3.513799 1.557469 18 H 2.809637 3.359820 2.514352 4.264413 2.249327 19 C 4.479934 5.439570 3.954427 3.954419 2.353563 20 H 5.456177 6.379546 4.814704 4.814700 3.158158 21 H 4.682115 5.656829 4.070772 4.070752 2.943597 22 O 4.144494 5.172403 4.357297 2.798005 1.443908 23 O 3.750894 4.549174 2.798003 4.357290 2.385640 16 17 18 19 20 16 H 0.000000 17 C 2.249328 0.000000 18 H 2.462090 1.106728 0.000000 19 C 3.118014 2.353563 3.118008 0.000000 20 H 3.667653 3.158156 3.667642 1.099420 0.000000 21 H 3.879596 2.943601 3.879596 1.099131 1.859708 22 O 2.020175 2.385638 3.127647 1.438562 2.054605 23 O 3.127659 1.443909 2.020177 1.438562 2.054607 21 22 23 21 H 0.000000 22 O 2.082182 0.000000 23 O 2.082181 2.315555 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.693573 -0.772066 1.424239 2 6 0 -0.792994 -1.302407 -0.029658 3 6 0 -0.793000 1.302406 -0.029682 4 6 0 -0.693574 0.772091 1.424225 5 1 0 -1.540260 -1.159266 2.016799 6 1 0 0.225101 -1.166818 1.894072 7 1 0 -1.540259 1.159301 2.016780 8 1 0 0.225101 1.166854 1.894047 9 6 0 -2.021420 -0.671038 -0.658877 10 1 0 -2.801952 -1.308287 -1.042494 11 6 0 -2.021422 0.671021 -0.658891 12 1 0 -2.801955 1.308260 -1.042521 13 1 0 -0.818351 2.409180 -0.040839 14 1 0 -0.818341 -2.409182 -0.040795 15 6 0 0.417704 -0.778740 -0.850849 16 1 0 0.455919 -1.231058 -1.860204 17 6 0 0.417703 0.778729 -0.850860 18 1 0 0.455927 1.231032 -1.860219 19 6 0 2.294684 0.000002 0.336486 20 1 0 3.349697 0.000004 0.027178 21 1 0 2.119098 0.000002 1.421502 22 8 0 1.675356 -1.157777 -0.251257 23 8 0 1.675348 1.157777 -0.251257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821044 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1738334179 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_1.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=911009. 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) = -0.113671552491 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256635 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866134 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866134 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859132 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172516 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172516 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897352 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897352 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770473 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867841 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888599 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486853 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486854 Mulliken charges: 1 1 C -0.256635 2 C -0.122116 3 C -0.122115 4 C -0.256635 5 H 0.133866 6 H 0.140867 7 H 0.133866 8 H 0.140868 9 C -0.172516 10 H 0.146549 11 C -0.172516 12 H 0.146549 13 H 0.139891 14 H 0.139891 15 C 0.102648 16 H 0.137755 17 C 0.102648 18 H 0.137755 19 C 0.229527 20 H 0.132159 21 H 0.111401 22 O -0.486853 23 O -0.486854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018098 2 C 0.017775 3 C 0.017776 4 C 0.018099 9 C -0.025967 11 C -0.025967 15 C 0.240403 17 C 0.240403 19 C 0.473088 22 O -0.486853 23 O -0.486854 APT charges: 1 1 C -0.254557 2 C -0.125155 3 C -0.125154 4 C -0.254556 5 H 0.127450 6 H 0.132288 7 H 0.127450 8 H 0.132289 9 C -0.194434 10 H 0.168840 11 C -0.194434 12 H 0.168840 13 H 0.124166 14 H 0.124166 15 C 0.263377 16 H 0.093370 17 C 0.263375 18 H 0.093369 19 C 0.477947 20 H 0.104444 21 H 0.041655 22 O -0.647384 23 O -0.647384 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005181 2 C -0.000989 3 C -0.000988 4 C 0.005182 9 C -0.025594 11 C -0.025594 15 C 0.356747 17 C 0.356745 19 C 0.624046 22 O -0.647384 23 O -0.647384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738334179D+02 E-N=-7.019012329574D+02 KE=-3.769881263881D+01 Exact polarizability: 71.195 0.000 75.885 6.265 0.000 53.326 Approx polarizability: 51.224 0.000 61.837 7.416 0.000 38.402 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 --- -0.1533 -0.1182 -0.0025 2.7878 3.1947 3.4860 Low frequencies --- 104.0405 155.9025 226.4429 Diagonal vibrational polarizability: 13.9864753 5.5431503 18.8717289 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 -- 104.0405 155.9025 226.4429 Red. masses -- 5.0758 2.3788 4.3515 Frc consts -- 0.0324 0.0341 0.1315 IR Inten -- 0.1638 15.2557 7.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 5 1 0.14 0.10 0.10 0.05 0.00 0.01 0.32 0.00 0.03 6 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 7 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.00 0.03 8 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.29 0.01 -0.27 9 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 10 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 11 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 12 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 13 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 14 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 16 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 18 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 19 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 20 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 21 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.10 0.00 0.10 22 8 0.06 -0.04 -0.29 0.04 0.03 -0.10 -0.12 -0.02 0.18 23 8 -0.06 -0.04 0.29 0.04 -0.03 -0.10 -0.12 0.02 0.18 4 5 6 A A A Frequencies -- 230.7756 332.7035 349.4742 Red. masses -- 1.8277 4.4805 2.8156 Frc consts -- 0.0573 0.2922 0.2026 IR Inten -- 0.2260 0.6216 2.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 0.12 0.00 0.07 2 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 -0.03 0.00 0.09 3 6 0.00 0.01 0.01 0.08 -0.02 -0.02 -0.03 0.00 0.09 4 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 0.12 0.00 0.07 5 1 0.40 -0.22 0.16 0.10 -0.07 0.11 0.20 0.00 0.19 6 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 0.18 0.00 -0.05 7 1 -0.40 -0.22 -0.16 -0.10 -0.07 -0.11 0.20 0.00 0.19 8 1 -0.37 0.18 0.24 -0.09 -0.01 0.08 0.18 0.00 -0.05 9 6 -0.01 0.03 0.02 -0.02 0.17 0.01 0.10 0.00 -0.16 10 1 -0.03 0.04 0.05 -0.08 0.22 0.02 0.25 0.00 -0.45 11 6 0.01 0.03 -0.02 0.02 0.17 -0.01 0.10 0.00 -0.16 12 1 0.03 0.04 -0.05 0.08 0.22 -0.02 0.25 0.00 -0.45 13 1 0.03 0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 0.14 14 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 0.14 15 6 0.00 0.00 -0.01 0.04 -0.20 0.06 -0.08 -0.01 0.02 16 1 0.02 0.02 -0.02 0.03 -0.33 0.12 -0.12 0.00 0.02 17 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 -0.08 0.01 0.02 18 1 -0.02 0.01 0.02 -0.03 -0.33 -0.12 -0.12 0.00 0.02 19 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 -0.02 20 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 -0.04 21 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 -0.02 22 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 -0.08 -0.01 -0.01 23 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 -0.08 0.01 -0.01 7 8 9 A A A Frequencies -- 371.7818 457.1506 534.4706 Red. masses -- 3.4006 4.1071 3.2030 Frc consts -- 0.2769 0.5057 0.5391 IR Inten -- 0.6519 2.3266 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 2 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 3 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 5 1 -0.01 -0.09 0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 6 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 7 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 8 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 9 6 -0.12 -0.01 0.20 0.17 0.00 0.09 0.02 0.07 0.15 10 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 11 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 12 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 13 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 14 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 15 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 16 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 17 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 18 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 19 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 20 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 21 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 22 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 23 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 10 11 12 A A A Frequencies -- 570.4931 622.2395 691.0573 Red. masses -- 4.4275 6.3784 7.2697 Frc consts -- 0.8490 1.4550 2.0455 IR Inten -- 0.1527 3.0304 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.18 0.01 0.04 0.20 -0.01 0.00 0.00 2 6 0.09 0.05 0.15 0.02 0.35 0.02 0.00 -0.04 0.02 3 6 -0.09 0.05 -0.15 0.02 -0.35 0.02 0.00 0.04 0.02 4 6 -0.03 -0.17 -0.18 0.01 -0.04 0.20 -0.01 0.00 0.00 5 1 0.01 -0.14 0.17 -0.03 -0.07 0.07 -0.03 0.01 -0.02 6 1 -0.01 -0.11 0.28 -0.03 -0.09 0.16 -0.02 0.01 0.03 7 1 -0.01 -0.14 -0.17 -0.03 0.07 0.07 -0.03 -0.01 -0.02 8 1 0.01 -0.11 -0.28 -0.03 0.09 0.16 -0.02 -0.01 0.03 9 6 0.18 0.12 -0.02 -0.16 0.01 -0.08 0.04 0.00 0.02 10 1 0.37 0.00 -0.21 0.01 -0.17 -0.09 0.07 0.03 -0.10 11 6 -0.18 0.12 0.02 -0.16 -0.01 -0.08 0.04 0.00 0.02 12 1 -0.37 0.00 0.21 0.01 0.17 -0.09 0.07 -0.03 -0.10 13 1 -0.04 0.05 0.00 0.08 -0.33 0.06 0.06 0.04 0.03 14 1 0.04 0.05 0.00 0.08 0.33 0.06 0.06 -0.04 0.03 15 6 0.00 0.07 0.09 0.10 0.04 -0.19 -0.13 0.07 -0.12 16 1 -0.11 0.02 0.10 0.09 -0.20 -0.07 0.06 -0.17 0.00 17 6 0.00 0.07 -0.09 0.10 -0.04 -0.19 -0.13 -0.07 -0.12 18 1 0.11 0.02 -0.10 0.09 0.20 -0.07 0.06 0.17 0.00 19 6 0.00 -0.06 0.00 0.02 0.00 0.02 0.23 0.00 0.20 20 1 0.00 -0.06 0.00 0.02 0.00 0.01 0.19 0.00 -0.04 21 1 0.00 -0.04 0.00 0.04 0.00 0.02 0.57 0.00 0.24 22 8 -0.01 -0.03 0.01 0.00 0.00 0.02 -0.05 0.38 -0.02 23 8 0.01 -0.03 -0.01 0.00 0.00 0.02 -0.05 -0.38 -0.02 13 14 15 A A A Frequencies -- 748.8271 793.6773 826.8820 Red. masses -- 5.6996 1.2884 1.5250 Frc consts -- 1.8830 0.4782 0.6144 IR Inten -- 0.9771 19.1081 58.5731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 5 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 6 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 7 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 8 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 9 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 10 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 11 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 12 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 13 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 14 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 15 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 16 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 17 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 18 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 19 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 21 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 23 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 16 17 18 A A A Frequencies -- 894.9844 907.2406 924.2312 Red. masses -- 3.4112 2.5140 2.9683 Frc consts -- 1.6098 1.2191 1.4939 IR Inten -- 22.4004 19.2313 13.4054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 2 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 4 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 5 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 6 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 7 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 8 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 9 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 10 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 11 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 12 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 13 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 14 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 15 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 16 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 17 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 19 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 21 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 23 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 19 20 21 A A A Frequencies -- 955.5072 965.2695 969.1252 Red. masses -- 1.5817 1.8177 2.3830 Frc consts -- 0.8508 0.9979 1.3187 IR Inten -- 0.1837 0.6625 8.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 2 6 0.01 -0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 3 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 4 6 -0.08 0.01 0.03 0.10 0.00 0.06 0.01 0.14 0.15 5 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 6 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 -0.17 0.09 7 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 8 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 9 6 -0.09 0.01 0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 10 1 0.19 0.06 -0.54 0.34 -0.18 -0.23 -0.06 0.10 -0.12 11 6 0.09 0.01 -0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 12 1 -0.19 0.06 0.54 -0.34 -0.18 0.23 -0.06 -0.10 -0.12 13 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 14 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 15 6 -0.02 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 16 1 -0.01 -0.01 0.03 -0.11 0.02 -0.04 0.11 0.29 -0.12 17 6 0.02 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 18 1 0.01 -0.01 -0.03 0.11 0.02 0.04 0.11 -0.29 -0.12 19 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 20 1 0.00 -0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 21 1 0.00 0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 22 8 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 23 8 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 991.9569 994.6756 1035.6609 Red. masses -- 1.5925 1.8495 2.0487 Frc consts -- 0.9232 1.0781 1.2947 IR Inten -- 3.7384 44.7337 5.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.06 -0.01 -0.05 -0.01 -0.04 -0.01 2 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 0.09 -0.04 3 6 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.04 -0.09 -0.04 4 6 0.00 0.02 0.02 -0.06 -0.01 0.05 -0.01 0.04 -0.01 5 1 0.01 -0.05 0.01 -0.08 -0.06 -0.24 -0.02 0.03 0.02 6 1 0.00 -0.02 0.00 -0.05 -0.03 0.12 -0.02 -0.23 -0.17 7 1 0.01 0.05 0.01 0.08 -0.06 0.24 -0.02 -0.03 0.02 8 1 0.00 0.02 0.00 0.05 -0.03 -0.12 -0.02 0.23 -0.17 9 6 0.00 0.00 0.01 0.02 0.00 -0.05 0.09 0.03 0.06 10 1 0.01 0.01 -0.04 -0.07 -0.01 0.16 0.08 0.08 0.00 11 6 0.00 0.00 0.01 -0.02 0.00 0.05 0.09 -0.03 0.06 12 1 0.01 -0.01 -0.04 0.07 -0.01 -0.16 0.08 -0.08 0.00 13 1 -0.11 0.00 -0.07 0.02 0.00 -0.08 -0.39 -0.09 -0.26 14 1 -0.11 0.00 -0.07 -0.02 0.00 0.08 -0.39 0.09 -0.26 15 6 0.05 -0.05 0.02 -0.08 0.00 0.01 0.05 -0.04 0.06 16 1 0.06 0.00 0.00 -0.36 0.09 -0.03 0.12 -0.23 0.14 17 6 0.05 0.05 0.02 0.08 0.00 -0.01 0.05 0.04 0.06 18 1 0.06 0.00 0.00 0.36 0.09 0.03 0.12 0.23 0.14 19 6 -0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 -0.11 20 1 -0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 0.10 21 1 0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 -0.12 22 8 0.02 0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 23 8 0.02 -0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1048.9316 1056.3093 1075.1273 Red. masses -- 2.2637 1.2783 2.3603 Frc consts -- 1.4674 0.8403 1.6074 IR Inten -- 5.2237 0.0073 20.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 2 6 0.08 -0.05 -0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 3 6 0.08 0.05 -0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 4 6 0.02 0.02 0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 5 1 0.03 -0.29 -0.15 -0.02 0.00 -0.05 0.05 -0.06 0.08 6 1 0.04 0.32 0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 7 1 0.03 0.29 -0.15 0.02 0.00 0.05 -0.05 -0.06 -0.08 8 1 0.04 -0.32 0.26 0.02 -0.06 0.01 -0.05 0.16 0.01 9 6 -0.10 -0.01 -0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 10 1 0.04 -0.18 -0.03 0.03 -0.05 0.05 -0.12 0.19 -0.11 11 6 -0.10 0.01 -0.04 -0.02 0.00 0.01 0.04 0.01 0.00 12 1 0.04 0.18 -0.03 -0.03 -0.05 -0.05 0.12 0.19 0.11 13 1 0.02 0.05 0.06 0.07 0.00 -0.09 -0.38 -0.01 0.17 14 1 0.02 -0.05 0.06 -0.07 0.00 0.09 0.38 -0.01 -0.17 15 6 0.02 -0.09 0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 16 1 0.25 -0.16 0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 17 6 0.02 0.09 0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 18 1 0.25 0.16 0.09 0.13 0.16 0.09 0.17 0.00 -0.03 19 6 -0.10 0.00 -0.13 0.00 0.01 0.00 0.00 0.19 0.00 20 1 -0.04 0.00 0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 21 1 -0.23 0.00 -0.12 0.00 0.78 0.00 0.00 0.31 0.00 22 8 0.01 0.09 0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 23 8 0.01 -0.09 0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 28 29 30 A A A Frequencies -- 1085.1822 1089.9456 1093.1681 Red. masses -- 1.5622 1.2780 1.5820 Frc consts -- 1.0839 0.8945 1.1139 IR Inten -- 6.3798 1.9463 10.2981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 2 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 3 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 -0.01 -0.11 0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 5 1 0.01 0.18 0.12 0.01 0.25 0.19 0.06 -0.20 0.00 6 1 -0.01 -0.05 -0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 7 1 0.01 -0.18 0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 8 1 -0.01 0.05 -0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 9 6 0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 10 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 11 6 0.00 0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 12 1 -0.09 -0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 0.07 13 1 0.00 0.01 0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 14 1 0.00 -0.01 0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 15 6 0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 16 1 0.27 0.43 -0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 17 6 0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 0.05 18 1 0.27 -0.43 -0.17 0.04 0.27 0.15 0.11 -0.20 -0.05 19 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 20 1 -0.03 0.00 -0.02 -0.08 0.00 -0.11 0.00 0.15 0.00 21 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 22 8 -0.02 0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 23 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 31 32 33 A A A Frequencies -- 1116.6330 1130.2140 1136.2682 Red. masses -- 1.5775 1.3684 1.1387 Frc consts -- 1.1589 1.0299 0.8662 IR Inten -- 0.9407 26.4992 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.02 0.05 0.03 0.07 0.00 0.00 2 6 0.00 0.01 -0.09 -0.03 0.03 -0.05 0.01 -0.01 -0.01 3 6 0.00 0.01 0.09 -0.03 -0.03 -0.05 -0.01 -0.01 0.01 4 6 0.01 0.02 -0.07 0.02 -0.05 0.03 -0.07 0.00 0.00 5 1 0.00 0.05 0.08 -0.03 -0.22 -0.22 -0.03 0.44 0.15 6 1 0.04 0.21 0.10 0.01 0.10 0.09 -0.05 -0.41 -0.14 7 1 0.00 0.05 -0.08 -0.03 0.22 -0.22 0.03 0.44 -0.15 8 1 -0.04 0.21 -0.10 0.01 -0.10 0.09 0.05 -0.41 0.14 9 6 0.02 -0.01 0.02 0.04 0.00 0.02 0.00 0.01 0.00 10 1 0.12 -0.16 0.03 -0.26 0.46 -0.15 -0.04 0.07 -0.02 11 6 -0.02 -0.01 -0.02 0.04 0.00 0.02 0.00 0.01 0.00 12 1 -0.12 -0.16 -0.03 -0.26 -0.46 -0.15 0.04 0.07 0.02 13 1 -0.01 0.01 0.55 0.13 -0.02 0.05 -0.24 -0.01 0.06 14 1 0.01 0.01 -0.55 0.13 0.02 0.05 0.24 -0.01 -0.06 15 6 -0.10 -0.01 -0.01 -0.06 0.03 0.01 -0.01 0.00 -0.01 16 1 -0.10 -0.19 0.07 0.04 -0.19 0.11 -0.04 -0.14 0.05 17 6 0.10 -0.01 0.01 -0.06 -0.03 0.01 0.01 0.00 0.01 18 1 0.10 -0.19 -0.07 0.04 0.19 0.11 0.04 -0.14 -0.05 19 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.15 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 21 1 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.03 0.00 22 8 0.02 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.1225 1161.6483 1194.7029 Red. masses -- 2.7049 2.0796 1.7111 Frc consts -- 2.0898 1.6534 1.4390 IR Inten -- 115.1968 64.1903 4.4158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.01 0.01 0.05 0.00 0.13 0.05 2 6 -0.02 -0.03 0.06 0.04 -0.01 -0.10 0.00 -0.03 -0.07 3 6 -0.02 0.03 0.06 0.04 0.01 -0.10 0.00 0.03 -0.07 4 6 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.00 -0.13 0.05 5 1 0.03 0.05 0.03 -0.01 -0.16 -0.07 0.02 0.25 0.16 6 1 -0.01 0.29 0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 7 1 0.03 -0.05 0.03 -0.01 0.16 -0.07 0.02 -0.25 0.16 8 1 -0.01 -0.29 0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 9 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.01 10 1 -0.27 0.32 -0.08 0.06 -0.07 -0.06 0.16 -0.21 0.05 11 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 0.01 0.00 0.01 12 1 -0.27 -0.32 -0.08 0.06 0.07 -0.06 0.16 0.21 0.05 13 1 0.02 0.01 -0.14 0.25 0.03 0.31 -0.04 0.01 -0.32 14 1 0.02 -0.01 -0.14 0.25 -0.03 0.31 -0.04 -0.01 -0.32 15 6 0.19 0.00 0.02 0.01 -0.11 0.05 -0.04 0.02 0.02 16 1 -0.19 -0.14 0.06 -0.02 -0.21 0.09 0.26 -0.23 0.12 17 6 0.19 0.00 0.02 0.01 0.11 0.05 -0.04 -0.02 0.02 18 1 -0.19 0.14 0.06 -0.02 0.21 0.09 0.26 0.23 0.12 19 6 0.10 0.00 0.06 0.11 0.00 0.07 0.04 0.00 0.03 20 1 0.05 0.00 0.02 0.08 0.00 0.08 0.02 0.00 0.02 21 1 -0.11 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 0.02 22 8 -0.13 0.00 -0.06 -0.07 -0.03 -0.05 -0.02 -0.04 -0.03 23 8 -0.13 0.00 -0.06 -0.07 0.03 -0.05 -0.02 0.04 -0.03 37 38 39 A A A Frequencies -- 1210.3889 1212.9872 1218.2338 Red. masses -- 2.1937 1.4905 1.6172 Frc consts -- 1.8935 1.2921 1.4141 IR Inten -- 0.1203 1.9113 9.7245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 2 6 0.04 0.02 -0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 3 6 -0.04 0.02 0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 4 6 0.00 0.00 -0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 5 1 -0.01 -0.01 0.02 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 6 1 0.03 -0.12 -0.10 0.00 0.05 0.07 -0.01 -0.02 0.03 7 1 0.01 -0.01 -0.02 0.03 -0.07 0.08 -0.03 0.22 -0.19 8 1 -0.03 -0.12 0.10 0.00 0.05 -0.07 -0.01 0.02 0.03 9 6 -0.01 0.02 0.02 0.04 0.00 0.01 0.02 -0.01 0.00 10 1 0.08 -0.09 0.00 0.05 -0.04 0.03 0.11 -0.18 0.12 11 6 0.01 0.02 -0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 12 1 -0.08 -0.09 0.00 -0.05 -0.04 -0.03 0.11 0.18 0.12 13 1 -0.13 0.01 -0.41 -0.08 -0.02 -0.23 0.01 0.01 0.24 14 1 0.13 0.01 0.41 0.08 -0.02 0.23 0.01 -0.01 0.24 15 6 -0.10 -0.07 0.10 0.00 0.07 -0.02 0.03 0.10 0.00 16 1 0.26 0.37 -0.11 0.41 -0.35 0.17 0.50 -0.06 0.07 17 6 0.10 -0.07 -0.10 0.00 0.07 0.02 0.03 -0.10 0.00 18 1 -0.26 0.37 0.11 -0.41 -0.35 -0.17 0.50 0.06 0.07 19 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 20 1 0.00 0.03 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 21 1 0.00 -0.09 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 22 8 0.00 0.01 -0.01 -0.03 -0.05 -0.04 -0.03 -0.03 -0.03 23 8 0.00 0.01 0.01 0.03 -0.05 0.04 -0.03 0.03 -0.03 40 41 42 A A A Frequencies -- 1230.7590 1241.1702 1262.6377 Red. masses -- 1.4876 1.7905 1.6036 Frc consts -- 1.3276 1.6251 1.5063 IR Inten -- 0.6239 2.9916 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 2 6 -0.12 0.01 0.06 0.07 0.06 0.05 0.08 0.01 0.09 3 6 0.12 0.01 -0.06 0.07 -0.06 0.05 -0.08 0.01 -0.09 4 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 0.02 0.01 0.05 5 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 0.10 -0.01 0.12 6 1 -0.03 0.04 0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 7 1 0.02 -0.05 0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 8 1 0.03 0.04 -0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 9 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 10 1 0.12 -0.18 0.09 -0.16 0.24 -0.07 -0.10 0.12 -0.05 11 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 12 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 0.10 0.12 0.04 13 1 -0.47 0.00 0.22 0.06 -0.04 -0.04 0.12 0.01 0.26 14 1 0.47 0.00 -0.22 0.06 0.04 -0.04 -0.12 0.01 -0.26 15 6 0.00 -0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 16 1 0.20 0.23 -0.11 0.51 0.08 -0.04 0.45 0.12 -0.04 17 6 0.00 -0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 18 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 -0.45 0.12 0.04 19 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 20 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 0.34 0.00 21 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 0.32 0.00 22 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 23 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 43 44 45 A A A Frequencies -- 1265.7789 1283.8604 1287.7379 Red. masses -- 1.9364 1.1920 1.1448 Frc consts -- 1.8279 1.1576 1.1185 IR Inten -- 3.3365 10.5271 2.1246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 2 6 0.14 -0.04 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 3 6 0.14 0.04 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 4 6 -0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 5 1 0.05 0.08 0.15 0.29 -0.06 0.34 -0.10 0.09 -0.07 6 1 0.00 -0.09 -0.08 -0.25 -0.09 0.35 0.09 0.09 -0.08 7 1 0.05 -0.08 0.15 -0.29 -0.06 -0.34 -0.10 -0.09 -0.07 8 1 0.00 0.09 -0.08 0.25 -0.09 -0.35 0.09 -0.09 -0.08 9 6 -0.05 0.01 -0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 10 1 -0.10 0.12 -0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 11 6 -0.05 -0.01 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 12 1 -0.10 -0.12 -0.10 -0.14 -0.23 -0.07 0.00 0.01 0.00 13 1 -0.47 0.01 0.27 -0.02 -0.02 -0.11 -0.04 0.00 0.07 14 1 -0.47 -0.01 0.27 0.02 -0.02 0.11 -0.04 0.00 0.07 15 6 -0.01 0.13 0.01 0.01 0.01 0.00 0.02 0.02 0.01 16 1 -0.02 -0.21 0.13 -0.08 -0.04 0.02 0.00 -0.04 0.03 17 6 -0.01 -0.13 0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 18 1 -0.02 0.21 0.13 0.08 -0.04 -0.02 0.00 0.04 0.03 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 20 1 -0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 0.64 21 1 -0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 0.07 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 46 47 48 A A A Frequencies -- 1290.3780 1295.4308 1298.4552 Red. masses -- 1.4986 1.1778 1.5935 Frc consts -- 1.4702 1.1646 1.5829 IR Inten -- 4.2723 14.4814 11.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 -0.06 0.04 0.01 0.02 0.03 2 6 -0.04 0.02 -0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 3 6 0.04 0.02 0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 4 6 -0.01 0.06 -0.02 0.01 0.06 0.04 -0.01 0.02 -0.03 5 1 0.20 -0.33 0.04 -0.28 0.31 -0.16 -0.01 -0.08 -0.06 6 1 -0.21 -0.29 0.13 0.27 0.33 -0.18 -0.01 -0.05 -0.01 7 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.16 0.01 -0.08 0.06 8 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 0.01 -0.05 0.01 9 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.02 -0.01 0.01 10 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 -0.01 0.02 -0.01 11 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 -0.02 -0.01 -0.01 12 1 0.19 0.34 0.10 0.02 0.02 0.00 0.01 0.02 0.01 13 1 0.01 0.01 0.08 0.03 -0.01 0.11 -0.10 0.01 -0.01 14 1 -0.01 0.01 -0.08 0.03 0.01 0.11 0.10 0.01 0.01 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 16 1 -0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 -0.06 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 18 1 0.01 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 0.06 19 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 -0.14 0.00 20 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 0.63 0.00 21 1 0.00 -0.14 0.00 -0.24 0.00 -0.02 0.00 0.58 0.00 22 8 0.02 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 -0.01 23 8 -0.02 0.00 -0.01 0.01 0.00 0.00 0.04 0.03 0.01 49 50 51 A A A Frequencies -- 1300.1314 1327.6138 1740.5846 Red. masses -- 1.4950 1.6358 8.4067 Frc consts -- 1.4889 1.6987 15.0060 IR Inten -- 25.2431 14.6068 0.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 2 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 5 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 6 1 0.15 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 7 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 8 1 0.15 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 9 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 10 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 11 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 12 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 13 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 14 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 15 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 16 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 17 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 18 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7514 2665.7179 2687.6887 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5311 4.5269 4.6478 IR Inten -- 19.9876 0.1371 85.0726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 6 1 0.01 -0.01 0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 7 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 8 1 0.01 0.01 0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 19 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 -0.02 21 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.3740 2699.5995 2701.9842 Red. masses -- 1.0671 1.0552 1.0544 Frc consts -- 4.5610 4.5311 4.5354 IR Inten -- 17.4181 53.0667 37.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 7 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 14 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 15 6 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 16 1 -0.01 0.28 0.64 -0.01 0.21 0.48 0.01 -0.18 -0.41 17 6 0.00 -0.02 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 18 1 0.01 0.28 -0.64 -0.01 -0.21 0.48 0.01 0.18 -0.41 19 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 20 1 0.00 0.00 0.00 0.53 0.00 -0.15 0.62 0.00 -0.17 21 1 0.00 0.00 0.00 -0.06 0.00 0.36 -0.07 0.00 0.39 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1964 2718.6390 2745.7118 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6721 IR Inten -- 95.0946 2.9779 28.1396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 5 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 -0.40 -0.18 0.28 6 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 0.40 -0.16 0.20 7 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.40 -0.18 -0.28 8 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 -0.40 -0.16 -0.20 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 13 1 -0.02 0.70 -0.01 -0.02 0.69 -0.01 0.00 -0.05 0.00 14 1 0.02 0.70 0.01 -0.02 -0.69 -0.01 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0973 2764.8304 2777.4873 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8265 4.9292 IR Inten -- 41.9182 96.0625 89.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.40 0.18 -0.28 0.00 0.00 0.00 0.02 0.01 -0.01 6 1 -0.39 0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 7 1 0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 -0.39 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 10 1 -0.03 -0.02 -0.01 -0.51 -0.42 -0.25 0.50 0.42 0.25 11 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 12 1 -0.03 0.02 -0.01 0.51 -0.42 0.25 0.50 -0.42 0.25 13 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 14 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.682291523.199751667.80696 X 0.99996 0.00000 0.00871 Y 0.00000 1.00000 0.00000 Z -0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99489 1.18484 1.08210 Zero-point vibrational energy 484655.4 (Joules/Mol) 115.83541 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.69 224.31 325.80 332.03 478.69 (Kelvin) 502.81 534.91 657.74 768.98 820.81 895.26 994.28 1077.39 1141.92 1189.70 1287.68 1305.32 1329.76 1374.76 1388.81 1394.35 1427.20 1431.11 1490.08 1509.18 1519.79 1546.87 1561.33 1568.19 1572.82 1606.58 1626.12 1634.83 1647.57 1671.35 1718.91 1741.48 1745.22 1752.76 1770.79 1785.76 1816.65 1821.17 1847.19 1852.77 1856.56 1863.83 1868.19 1870.60 1910.14 2504.31 3821.03 3835.37 3866.98 3875.16 3884.12 3887.55 3909.43 3911.51 3950.46 3951.02 3977.97 3996.18 Zero-point correction= 0.184595 (Hartree/Particle) Thermal correction to Energy= 0.192914 Thermal correction to Enthalpy= 0.193858 Thermal correction to Gibbs Free Energy= 0.151643 Sum of electronic and zero-point Energies= 0.070924 Sum of electronic and thermal Energies= 0.079242 Sum of electronic and thermal Enthalpies= 0.080186 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.055 35.041 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.278 29.079 18.660 Vibration 1 0.605 1.946 3.377 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177443D-69 -69.750940 -160.607476 Total V=0 0.143517D+16 15.156904 34.900060 Vib (Bot) 0.443542D-83 -83.353066 -191.927526 Vib (Bot) 1 0.197101D+01 0.294688 0.678544 Vib (Bot) 2 0.129836D+01 0.113395 0.261100 Vib (Bot) 3 0.871137D+00 -0.059913 -0.137956 Vib (Bot) 4 0.853173D+00 -0.068963 -0.158793 Vib (Bot) 5 0.560664D+00 -0.251298 -0.578634 Vib (Bot) 6 0.528115D+00 -0.277272 -0.638442 Vib (Bot) 7 0.489097D+00 -0.310605 -0.715195 Vib (Bot) 8 0.372937D+00 -0.428365 -0.986346 Vib (Bot) 9 0.297981D+00 -0.525811 -1.210725 Vib (Bot) 10 0.269645D+00 -0.569208 -1.310650 Vib (V=0) 0.358739D+02 1.554778 3.580010 Vib (V=0) 1 0.253344D+01 0.403710 0.929576 Vib (V=0) 2 0.189131D+01 0.276762 0.637268 Vib (V=0) 3 0.150443D+01 0.177372 0.408414 Vib (V=0) 4 0.148889D+01 0.172863 0.398031 Vib (V=0) 5 0.125123D+01 0.097337 0.224126 Vib (V=0) 6 0.122726D+01 0.088936 0.204783 Vib (V=0) 7 0.119944D+01 0.078978 0.181854 Vib (V=0) 8 0.112376D+01 0.050675 0.116684 Vib (V=0) 9 0.108206D+01 0.034251 0.078866 Vib (V=0) 10 0.106807D+01 0.028601 0.065857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542682D+06 5.734546 13.204280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002535 0.000011317 -0.000037308 2 6 -0.000010903 -0.000041514 0.000016294 3 6 -0.000011043 0.000041552 0.000016553 4 6 -0.000002348 -0.000011329 -0.000037326 5 1 -0.000001125 -0.000001886 -0.000001546 6 1 -0.000002995 0.000000001 0.000000971 7 1 -0.000001120 0.000001871 -0.000001565 8 1 -0.000002911 0.000000028 0.000000986 9 6 -0.000015464 -0.000010863 -0.000007852 10 1 -0.000009721 0.000001745 0.000001110 11 6 -0.000015316 0.000010966 -0.000007873 12 1 -0.000009690 -0.000001762 0.000001185 13 1 0.000012431 -0.000000715 0.000004662 14 1 0.000012432 0.000000651 0.000004660 15 6 -0.000006073 0.000008232 0.000077952 16 1 0.000000316 0.000009529 -0.000021538 17 6 -0.000005985 -0.000008537 0.000078315 18 1 0.000000356 -0.000009640 -0.000021689 19 6 -0.000006502 0.000000019 0.000033878 20 1 0.000003606 -0.000000032 -0.000007857 21 1 0.000002935 0.000000059 -0.000015497 22 8 0.000035924 -0.000018484 -0.000038007 23 8 0.000035730 0.000018791 -0.000038509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078315 RMS 0.000020833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047572 RMS 0.000010458 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 --- 0.00304 0.00342 0.00345 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03178 0.03334 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06942 Eigenvalues --- 0.07120 0.07349 0.07767 0.07932 0.08606 Eigenvalues --- 0.09081 0.09306 0.09597 0.09655 0.10126 Eigenvalues --- 0.14221 0.16038 0.18335 0.22458 0.23194 Eigenvalues --- 0.23597 0.24377 0.25005 0.25118 0.25240 Eigenvalues --- 0.25360 0.25401 0.25568 0.25906 0.26703 Eigenvalues --- 0.27436 0.28122 0.29567 0.29831 0.30202 Eigenvalues --- 0.30681 0.31711 0.33274 0.33294 0.34918 Eigenvalues --- 0.41813 0.46281 0.64352 Angle between quadratic step and forces= 66.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017419 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R2 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 R3 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R4 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R5 2.86814 -0.00002 0.00000 -0.00001 -0.00001 2.86813 R6 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R7 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R8 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R9 2.86814 -0.00002 0.00000 0.00000 0.00000 2.86813 R10 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R11 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R12 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R13 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R14 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R15 2.53612 -0.00002 0.00000 -0.00003 -0.00003 2.53609 R16 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R17 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R18 2.94319 -0.00001 0.00000 0.00009 0.00009 2.94328 R19 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 R20 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R21 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 R22 2.07760 0.00000 0.00000 -0.00001 -0.00001 2.07759 R23 2.07706 -0.00001 0.00000 -0.00008 -0.00008 2.07698 R24 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 R25 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 A1 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A2 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A3 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A4 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A5 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A6 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A7 1.87371 0.00001 0.00000 0.00018 0.00018 1.87389 A8 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A9 1.90738 0.00000 0.00000 0.00003 0.00003 1.90742 A10 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A11 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A12 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A13 1.87371 0.00001 0.00000 0.00018 0.00018 1.87389 A14 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A15 1.90738 0.00000 0.00000 0.00004 0.00004 1.90742 A16 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A17 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A18 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A19 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A20 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A21 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A22 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A23 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A24 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A25 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A26 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A27 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A28 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A29 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A30 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A31 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A32 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A33 1.95059 0.00001 0.00000 0.00026 0.00026 1.95086 A34 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A35 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A36 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A38 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A39 1.95059 0.00001 0.00000 0.00027 0.00027 1.95086 A40 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A41 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A42 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A43 2.01642 0.00001 0.00000 0.00016 0.00016 2.01658 A44 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A45 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A46 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A47 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A48 1.87073 -0.00001 0.00000 -0.00015 -0.00015 1.87058 A49 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 A50 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 D1 -0.95510 0.00001 0.00000 0.00010 0.00010 -0.95500 D2 -3.11791 0.00001 0.00000 0.00018 0.00018 -3.11773 D3 1.03875 0.00000 0.00000 0.00001 0.00001 1.03876 D4 1.16864 0.00000 0.00000 0.00008 0.00008 1.16872 D5 -0.99418 0.00000 0.00000 0.00016 0.00016 -0.99401 D6 -3.12070 0.00000 0.00000 -0.00001 -0.00001 -3.12071 D7 -3.08440 0.00000 0.00000 0.00010 0.00010 -3.08430 D8 1.03597 0.00000 0.00000 0.00018 0.00018 1.03615 D9 -1.09055 0.00000 0.00000 0.00001 0.00001 -1.09055 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11315 0.00000 0.00000 0.00002 0.00002 2.11317 D12 -2.11181 0.00000 0.00000 -0.00003 -0.00003 -2.11184 D13 -2.11315 0.00000 0.00000 -0.00002 -0.00002 -2.11317 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05823 0.00000 0.00000 -0.00005 -0.00005 2.05817 D16 2.11182 0.00000 0.00000 0.00003 0.00003 2.11184 D17 -2.05822 0.00000 0.00000 0.00004 0.00004 -2.05817 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12233 0.00000 0.00000 -0.00025 -0.00025 -2.12258 D20 1.00397 -0.00001 0.00000 -0.00012 -0.00012 1.00385 D21 0.01369 0.00000 0.00000 -0.00028 -0.00028 0.01341 D22 3.13999 -0.00001 0.00000 -0.00015 -0.00015 3.13984 D23 2.12596 0.00000 0.00000 -0.00029 -0.00029 2.12567 D24 -1.03093 -0.00001 0.00000 -0.00016 -0.00016 -1.03109 D25 3.02008 0.00000 0.00000 0.00018 0.00018 3.02026 D26 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D27 0.99433 0.00000 0.00000 0.00011 0.00011 0.99443 D28 -1.25114 0.00001 0.00000 0.00032 0.00032 -1.25082 D29 0.97643 0.00001 0.00000 0.00014 0.00014 0.97657 D30 3.00629 0.00001 0.00000 0.00024 0.00024 3.00653 D31 0.89141 0.00000 0.00000 0.00013 0.00013 0.89154 D32 3.11898 0.00000 0.00000 -0.00005 -0.00005 3.11893 D33 -1.13434 0.00000 0.00000 0.00006 0.00006 -1.13429 D34 0.95509 -0.00001 0.00000 -0.00010 -0.00010 0.95500 D35 -1.16865 0.00000 0.00000 -0.00008 -0.00008 -1.16872 D36 3.08439 0.00000 0.00000 -0.00009 -0.00009 3.08430 D37 3.11791 -0.00001 0.00000 -0.00018 -0.00018 3.11773 D38 0.99417 0.00000 0.00000 -0.00016 -0.00016 0.99401 D39 -1.03597 0.00000 0.00000 -0.00018 -0.00018 -1.03615 D40 -1.03875 0.00000 0.00000 -0.00001 -0.00001 -1.03876 D41 3.12069 0.00000 0.00000 0.00001 0.00001 3.12071 D42 1.09055 0.00000 0.00000 0.00000 0.00000 1.09055 D43 -1.00397 0.00001 0.00000 0.00012 0.00012 -1.00385 D44 2.12233 0.00000 0.00000 0.00025 0.00025 2.12258 D45 -3.13999 0.00001 0.00000 0.00015 0.00015 -3.13984 D46 -0.01369 0.00000 0.00000 0.00027 0.00027 -0.01341 D47 1.03093 0.00001 0.00000 0.00016 0.00016 1.03109 D48 -2.12596 0.00000 0.00000 0.00029 0.00029 -2.12567 D49 1.03554 0.00000 0.00000 -0.00001 -0.00001 1.03553 D50 -3.02007 0.00000 0.00000 -0.00019 -0.00019 -3.02026 D51 -0.99432 0.00000 0.00000 -0.00012 -0.00012 -0.99443 D52 -0.97643 -0.00001 0.00000 -0.00014 -0.00014 -0.97657 D53 1.25115 -0.00001 0.00000 -0.00033 -0.00033 1.25082 D54 -3.00628 -0.00001 0.00000 -0.00025 -0.00025 -3.00653 D55 -3.11898 0.00000 0.00000 0.00004 0.00004 -3.11893 D56 -0.89141 0.00000 0.00000 -0.00014 -0.00014 -0.89154 D57 1.13435 0.00000 0.00000 -0.00006 -0.00006 1.13429 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12504 0.00000 0.00000 -0.00013 -0.00013 -3.12518 D60 3.12504 0.00000 0.00000 0.00014 0.00014 3.12518 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 -2.20465 0.00000 0.00000 0.00019 0.00019 -2.20446 D64 2.10071 0.00001 0.00000 0.00029 0.00029 2.10100 D65 2.20463 0.00000 0.00000 -0.00017 -0.00017 2.20446 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 -1.97784 0.00001 0.00000 0.00012 0.00012 -1.97773 D68 -2.10072 -0.00001 0.00000 -0.00028 -0.00028 -2.10100 D69 1.97782 -0.00001 0.00000 -0.00010 -0.00010 1.97773 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.88087 0.00000 0.00000 0.00029 0.00029 -1.88057 D72 2.29506 0.00000 0.00000 0.00026 0.00026 2.29533 D73 0.19591 0.00000 0.00000 0.00039 0.00039 0.19630 D74 1.88088 0.00000 0.00000 -0.00031 -0.00031 1.88057 D75 -0.19589 0.00000 0.00000 -0.00041 -0.00041 -0.19630 D76 -2.29504 0.00000 0.00000 -0.00028 -0.00028 -2.29533 D77 -2.33022 0.00001 0.00000 -0.00046 -0.00046 -2.33068 D78 1.75102 0.00000 0.00000 -0.00064 -0.00064 1.75037 D79 -0.32200 0.00000 0.00000 -0.00063 -0.00063 -0.32263 D80 2.33021 -0.00001 0.00000 0.00047 0.00047 2.33068 D81 -1.75103 0.00000 0.00000 0.00065 0.00065 -1.75037 D82 0.32199 0.00000 0.00000 0.00064 0.00064 0.32263 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.756585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5178 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3421 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1067 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5575 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4439 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1067 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4439 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0994 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5248 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2577 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5397 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9356 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5145 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3554 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.6569 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.2851 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1512 -DE/DX = 0.0 ! ! A11 A(9,2,15) 105.7442 -DE/DX = 0.0 ! ! A12 A(14,2,15) 110.4527 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3555 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6569 -DE/DX = 0.0 ! ! A15 A(4,3,17) 109.2849 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1512 -DE/DX = 0.0 ! ! A17 A(11,3,17) 105.7444 -DE/DX = 0.0 ! ! A18 A(13,3,17) 110.4528 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9971 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5397 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9356 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5249 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2576 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.5145 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1809 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.582 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2305 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.582 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.1809 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2305 -DE/DX = 0.0 ! ! A31 A(2,15,16) 111.7874 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.6955 -DE/DX = 0.0 ! ! A33 A(2,15,22) 111.7608 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1227 -DE/DX = 0.0 ! ! A35 A(16,15,22) 103.9667 -DE/DX = 0.0 ! ! A36 A(17,15,22) 105.2191 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.6955 -DE/DX = 0.0 ! ! A38 A(3,17,18) 111.7876 -DE/DX = 0.0 ! ! A39 A(3,17,23) 111.7604 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.1226 -DE/DX = 0.0 ! ! A41 A(15,17,23) 105.2192 -DE/DX = 0.0 ! ! A42 A(18,17,23) 103.9669 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5324 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.3488 -DE/DX = 0.0 ! ! A45 A(20,19,23) 107.3489 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5446 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5445 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.1849 -DE/DX = 0.0 ! ! A49 A(15,22,19) 109.4735 -DE/DX = 0.0 ! ! A50 A(17,23,19) 109.4735 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.723 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6433 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 59.5159 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9582 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9621 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -178.8029 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.723 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3567 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -62.4842 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0746 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9979 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.0743 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9277 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9983 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9273 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.6005 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5232 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7843 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.908 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 121.8085 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -59.0678 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 173.0381 -DE/DX = 0.0 ! ! D26 D(1,2,15,17) -59.3315 -DE/DX = 0.0 ! ! D27 D(1,2,15,22) 56.9708 -DE/DX = 0.0 ! ! D28 D(9,2,15,16) -71.6849 -DE/DX = 0.0 ! ! D29 D(9,2,15,17) 55.9455 -DE/DX = 0.0 ! ! D30 D(9,2,15,22) 172.2478 -DE/DX = 0.0 ! ! D31 D(14,2,15,16) 51.0743 -DE/DX = 0.0 ! ! D32 D(14,2,15,17) 178.7046 -DE/DX = 0.0 ! ! D33 D(14,2,15,22) -64.9931 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7227 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9585 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7227 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.6431 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9619 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3569 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -59.5162 -DE/DX = 0.0 ! ! D41 D(17,3,4,7) 178.8026 -DE/DX = 0.0 ! ! D42 D(17,3,4,8) 62.4838 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.523 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.6007 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.9079 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7842 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 59.0678 -DE/DX = 0.0 ! ! D48 D(17,3,11,12) -121.8085 -DE/DX = 0.0 ! ! D49 D(4,3,17,15) 59.332 -DE/DX = 0.0 ! ! D50 D(4,3,17,18) -173.0376 -DE/DX = 0.0 ! ! D51 D(4,3,17,23) -56.9702 -DE/DX = 0.0 ! ! D52 D(11,3,17,15) -55.945 -DE/DX = 0.0 ! ! D53 D(11,3,17,18) 71.6854 -DE/DX = 0.0 ! ! D54 D(11,3,17,23) -172.2472 -DE/DX = 0.0 ! ! D55 D(13,3,17,15) -178.7043 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) -51.0738 -DE/DX = 0.0 ! ! D57 D(13,3,17,23) 64.9935 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0001 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0516 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0514 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0003 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) -126.3169 -DE/DX = 0.0 ! ! D64 D(2,15,17,23) 120.3615 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) 126.316 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -113.3221 -DE/DX = 0.0 ! ! D68 D(22,15,17,3) -120.3626 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 113.3209 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) -0.0007 -DE/DX = 0.0 ! ! D71 D(2,15,22,19) -107.7656 -DE/DX = 0.0 ! ! D72 D(16,15,22,19) 131.4974 -DE/DX = 0.0 ! ! D73 D(17,15,22,19) 11.225 -DE/DX = 0.0 ! ! D74 D(3,17,23,19) 107.7667 -DE/DX = 0.0 ! ! D75 D(15,17,23,19) -11.2238 -DE/DX = 0.0 ! ! D76 D(18,17,23,19) -131.4963 -DE/DX = 0.0 ! ! D77 D(20,19,22,15) -133.512 -DE/DX = 0.0 ! ! D78 D(21,19,22,15) 100.3258 -DE/DX = 0.0 ! ! D79 D(23,19,22,15) -18.4491 -DE/DX = 0.0 ! ! D80 D(20,19,23,17) 133.5114 -DE/DX = 0.0 ! ! D81 D(21,19,23,17) -100.3264 -DE/DX = 0.0 ! ! D82 D(22,19,23,17) 18.4486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C9H12O2|YTS15|17-Nov-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.2382557494,0.3560901596,-0.0023039205|C,-2. 1572298546,0.8884817092,-1.456592978|C,-2.1559087536,-1.7163281436,-1. 4602153472|C,-2.2374745027,-1.1880651416,-0.0044512296|H,-1.3844459465 ,0.7429174037,0.580192989|H,-3.1512024059,0.7497163881,0.4794862695|H, -1.38327482,-1.5756467701,0.5769714104|H,-3.1500237251,-1.5839536179,0 .4762376949|C,-0.9364227313,0.2586203739,-2.1019439462|H,-0.161054452, 0.8968042378,-2.4943768566|C,-0.9357429169,-1.0834367296,-2.1038110958 |H,-0.1597295534,-1.7197399692,-2.4980189139|H,-2.1301394848,-2.823072 6693,-1.4732159072|H,-2.1325834666,1.99528382,-1.4665158234|C,-3.37780 34312,0.365311937,-2.2633554932|H,-3.4288238125,0.8189969761,-3.271529 4391|C,-3.3770161141,-1.1921551217,-2.2655173208|H,-3.4275883252,-1.64 30899446,-3.2749461814|C,-5.239446553,-0.4160424032,-1.0537982879|H,-6 .2982326715,-0.4161707254,-1.3499341019|H,-5.0503521781,-0.4174430097, 0.0289440495|O,-4.6280770656,0.7428674187,-1.6476135752|O,-4.626898935 8,-1.5726847283,-1.6508119954||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.1136716|RMSD=4.457e-010|RMSF=2.083e-005|ZeroPoint=0.1845955|Thermal= 0.1929136|Dipole=0.63254,0.0001072,0.1557735|DipoleDeriv=-0.3239399,0. 0442705,-0.0193294,0.0108697,-0.178983,-0.113297,-0.0204531,-0.1193658 ,-0.2607466,-0.1240424,-0.0437898,0.0469239,-0.0177077,-0.2193056,0.00 92332,0.0413792,0.0231544,-0.0321156,-0.1241026,0.0437567,0.0470559,0. 0176894,-0.2191507,-0.0097064,0.0414528,-0.0236337,-0.0322076,-0.32388 43,-0.0443635,-0.0195672,-0.0109594,-0.1796858,0.113503,-0.0206041,0.1 195706,-0.2600984,0.1484294,0.0135381,0.0299851,0.0208728,0.1037934,0. 034905,0.0131261,0.0381534,0.1301269,0.1534095,-0.0215868,-0.0180194,- 0.0244017,0.1146287,0.041778,0.0072703,0.0206616,0.1288256,0.1484639,- 0.0135763,0.0299826,-0.0208642,0.1039617,-0.0349474,0.0131067,-0.03821 28,0.1299236,0.1533644,0.0216765,-0.0179175,0.024421,0.1148496,-0.0418 354,0.0073596,-0.020693,0.1286522,-0.184636,-0.093088,-0.0229703,-0.17 43987,-0.1974228,0.0832197,-0.0517117,0.1271732,-0.2012435,0.1828957,0 .114914,-0.009687,0.084181,0.1612164,-0.0410719,-0.0072727,-0.0594581, 0.1624089,-0.1849076,0.093164,-0.0226269,0.1745536,-0.1965663,-0.08323 03,-0.0510971,-0.1272126,-0.2018288,0.1830975,-0.1148641,-0.0100483,-0 .0841378,0.1607351,0.0410576,-0.0075673,0.0594464,0.1626887,0.0715591, 0.020894,-0.0025553,-0.0222306,0.2254374,0.0055939,-0.0021307,-0.01401 1,0.0755015,0.0715579,-0.0210431,-0.0026082,0.0220804,0.2254139,-0.005 1794,-0.0020836,0.0144256,0.075526,0.6901502,-0.0475758,-0.0976135,-0. 0891915,0.0409781,0.1419484,-0.171422,0.153165,0.0590024,0.0043829,-0. 0173721,0.0160478,-0.0149607,0.103752,-0.0725627,0.0091293,-0.0698604, 0.1719759,0.6900027,0.0485013,-0.0973432,0.0903223,0.0419346,-0.142093 7,-0.1710259,-0.1533815,0.058189,0.0043499,0.0172273,0.0160235,0.01483 53,0.1033886,0.0723881,0.0091016,0.0696791,0.1723697,0.2616843,-0.0000 198,-0.191523,0.000126,0.8219732,0.0005564,-0.2982151,0.0005029,0.3501 836,0.211581,0.000057,0.0166412,-0.0000227,0.0543983,0.0000183,0.07394 92,0.0000474,0.0473512,0.0343386,0.0000021,0.0215942,0.000049,-0.02835 29,-0.0001929,-0.0121327,-0.00021,0.1189805,-0.8717947,-0.1193766,0.15 36014,-0.0781232,-0.5787613,0.0587673,0.2997839,0.0382212,-0.4915957,- 0.8719924,0.1186545,0.1539946,0.0769979,-0.5782912,-0.0588519,0.300039 1,-0.0381618,-0.4918675|Polar=71.0358989,0.0065205,75.8848359,-6.48581 6,0.0278051,53.4850471|HyperPolar=51.9966833,0.021094,12.7676185,0.043 3057,-5.5496702,0.009335,-5.7873879,6.1058246,0.0004397,-9.6741212|PG= C01 [X(C9H12O2)]|NImag=0||0.42869831,-0.00262175,0.44595332,-0.0008315 9,0.01742526,0.44513036,-0.05342871,-0.00046405,0.00302175,0.43816074, -0.00336619,-0.06957820,0.04087477,-0.02027619,0.51387774,0.00716049,0 .03222896,-0.15598971,-0.01460375,0.01168240,0.43305345,0.00317452,0.0 0254592,-0.00024869,-0.00198410,0.00017691,-0.00009802,0.43812103,0.00 135224,-0.02418625,-0.02761840,-0.00016546,-0.01298864,0.00030046,0.02 023981,0.51398333,0.00114836,-0.01995457,-0.00602263,-0.00009817,-0.00 032743,-0.00332579,-0.01453639,-0.01147239,0.43298804,-0.05886557,0.00 024509,-0.00005857,0.00317846,-0.00132756,0.00112443,-0.05343258,0.003 36248,0.00720237,0.42869309,-0.00011993,-0.18241067,-0.00411956,-0.002 51739,-0.02432237,0.01990487,0.00047189,-0.06937167,-0.03198063,0.0026 0665,0.44605549,-0.00006309,0.00377332,-0.05794053,-0.00028368,0.02756 726,-0.00589047,0.00306458,-0.04063061,-0.15619181,-0.00080609,-0.0174 2366,0.44503299,-0.14394690,-0.04930204,-0.07454727,0.00023684,0.00069 110,-0.00861504,0.00000795,0.00027877,0.00005960,-0.00126530,-0.009311 85,-0.00308972,0.16919375,-0.04762076,-0.05430538,-0.03218662,0.003988 63,0.00441703,0.00415121,-0.00015205,-0.00165162,0.00013094,-0.0212280 9,-0.02572869,-0.01365044,0.06106919,0.07514409,-0.07203613,-0.0327679 3,-0.08215046,-0.02075957,-0.00213499,-0.03051081,0.00015035,0.0000539 4,-0.00027044,-0.00382461,-0.00653097,0.00130440,0.09301010,0.03915066 ,0.10953756,-0.15738330,0.05295373,0.06507024,-0.00366251,-0.00037725, 0.01213287,-0.00000949,-0.00026898,-0.00005836,-0.00186017,0.00987729, 0.00264895,-0.02532730,0.00372894,0.00381677,0.18758086,0.05165200,-0. 05489777,-0.02705450,-0.00449265,0.00446217,0.00369947,0.00006036,-0.0 0163170,0.00014361,0.02245378,-0.02541591,-0.01105682,-0.00378155,0.00 473628,0.00112143,-0.06492386,0.07553834,0.06349764,-0.02759640,-0.065 94576,0.02395598,-0.00209950,-0.02729587,0.00010000,0.00014331,-0.0004 5274,0.00343452,-0.00508565,0.00194991,-0.00738879,0.00145831,0.005789 69,-0.08344545,0.03298133,0.08949204,-0.00129621,0.00934515,-0.0030775 6,0.00000807,-0.00027725,0.00005897,0.00024162,-0.00067138,-0.00861265 ,-0.14404464,0.04941844,-0.07444278,0.00094283,-0.00034066,0.00012886, -0.00009218,0.00013177,0.00000255,0.16931693,0.02126336,-0.02575367,0. 01357210,0.00015331,-0.00165124,-0.00013472,-0.00393509,0.00441770,-0. 00406280,0.04773017,-0.05438785,0.03218849,0.00034180,-0.00054920,0.00 025039,0.00015379,-0.00196561,-0.00007151,-0.06123241,0.07523815,-0.00 377210,0.00645186,0.00136029,0.00015084,-0.00005763,-0.00027097,-0.020 77268,0.00221113,-0.03051623,-0.07193689,0.03277234,-0.08197028,0.0001 3006,-0.00025380,0.00072567,-0.00001288,0.00011833,0.00005844,0.092879 86,-0.03915204,0.10932029,-0.00182749,-0.00986073,0.00261033,-0.000009 70,0.00027078,-0.00005747,-0.00366747,0.00033527,0.01213766,-0.1572775 4,-0.05323804,0.06489474,-0.00009189,-0.00015186,-0.00001318,0.0009624 3,0.00036081,-0.00010827,-0.02532729,-0.00376996,0.00380737,0.18744964 ,-0.02243938,-0.02549329,0.01098312,-0.00005900,-0.00163067,-0.0001469 5,0.00441778,0.00447119,-0.00359882,-0.05193192,-0.05515618,0.02715020 ,-0.00012988,-0.00196576,-0.00012398,-0.00035895,-0.00057677,0.0002036 9,0.00377166,0.00474349,-0.00112047,0.06526881,0.07585390,0.00336697,0 .00501275,0.00199462,0.00009998,-0.00014648,-0.00045355,0.02396625,0.0 0221208,-0.02729994,0.06332529,0.02769055,-0.06579300,0.00000212,0.000 06588,0.00005830,-0.00010906,-0.00020723,0.00065236,-0.00737691,-0.001 46870,0.00578249,-0.08323052,-0.03310354,0.08930780,-0.00739664,-0.002 16394,0.02206845,-0.15570639,0.05888912,0.05082033,-0.00577210,-0.0306 0226,0.00605993,-0.00114535,-0.00077716,0.00341264,0.00012371,0.000238 58,0.00004984,-0.00009280,0.00006038,0.00002674,-0.00010251,-0.0000605 1,-0.00015785,-0.00000023,0.00001106,-0.00011348,0.42819799,-0.0010262 4,0.00813710,-0.00339430,0.03898834,-0.08265962,-0.02048014,-0.0313254 0,-0.03641848,0.01767652,-0.00203980,-0.00358486,0.00107648,-0.0001382 3,-0.00012923,-0.00022036,0.00005676,-0.00030324,0.00100782,-0.0000764 6,0.00010206,0.00013095,0.00013143,0.00015728,0.00024065,0.03289546,0. 84417759,0.02568976,-0.00412824,-0.03012903,0.05011288,-0.03095627,-0. 08279046,0.00626220,0.01565553,0.00323413,0.00344148,0.00261415,-0.002 92408,0.00015811,-0.00059678,-0.00116086,0.00009752,0.00107792,-0.0027 0122,0.00003123,-0.00007090,0.00007368,-0.00008186,-0.00012806,-0.0000 4820,-0.13981836,-0.01541532,0.22913014,-0.00133755,0.00077437,0.00024 708,-0.02414382,-0.00647591,0.01634870,0.00176963,0.00016074,0.0030396 3,-0.00015549,-0.00005116,-0.00010965,0.00006700,0.00005190,-0.0000525 0,0.00000026,-0.00007821,0.00029651,0.00003046,-0.00001938,0.00006826, -0.00003481,-0.00000316,0.00005310,-0.13416971,-0.08183015,0.04687377, 0.15828468,0.00060977,-0.00045297,-0.00049194,0.00557340,0.00572558,-0 .00227310,-0.00008073,-0.00272608,-0.00014417,0.00019895,0.00011844,-0 .00014098,0.00004901,0.00006869,0.00007593,-0.00001823,0.00010458,-0.0 0010963,-0.00000309,-0.00001593,0.00005018,-0.00001934,-0.00003726,-0. 00001791,-0.08103161,-0.10052528,0.04069888,0.09661471,0.13100376,-0.0 0027943,0.00034606,-0.00054302,0.01691391,0.00321436,-0.00053634,0.003 43170,-0.00010623,0.00630970,-0.00091327,-0.00052950,0.00025570,0.0001 0027,-0.00002597,-0.00011240,0.00006137,-0.00005845,0.00006362,0.00003 856,0.00003574,-0.00008944,0.00004322,0.00010491,0.00018767,0.04709617 ,0.04138577,-0.06493975,-0.06894943,-0.04874725,0.05754254,-0.00114819 ,0.00077012,0.00341588,-0.00583488,0.03061620,0.00616305,-0.15560724,- 0.05910434,0.05063569,-0.00739979,0.00208683,0.02207080,-0.00010265,0. 00006074,-0.00015755,-0.00000009,-0.00001090,-0.00011326,0.00012381,-0 .00023846,0.00004895,-0.00009269,-0.00006025,0.00002759,-0.06345132,0. 01191208,0.00276734,0.00041820,-0.02303186,0.00247536,0.42826471,0.002 03270,-0.00357175,-0.00107484,0.03133875,-0.03626266,-0.01778029,-0.03 920166,-0.08290242,0.02053162,0.00093903,0.00811895,0.00352304,0.00007 616,0.00010237,-0.00013103,-0.00013136,0.00015745,-0.00024019,0.000138 05,-0.00013162,0.00022326,-0.00005682,-0.00029758,-0.00100110,-0.01139 656,-0.57988304,0.00559613,-0.00962225,-0.03260588,0.00491440,-0.03292 722,0.84402088,0.00344979,-0.00261246,-0.00293434,0.00636528,-0.015759 10,0.00314113,0.04997300,0.03100705,-0.08264748,0.02568824,0.00426067, -0.03010768,0.00003137,0.00007101,0.00007352,-0.00008236,0.00012855,-0 .00004851,0.00015788,0.00059979,-0.00115854,0.00009845,-0.00107113,-0. 00270701,0.00274131,-0.00704234,-0.05914347,0.00296445,0.01188665,0.00 422200,-0.13992688,0.01698453,0.22922066,-0.00015534,0.00005119,-0.000 10965,0.00176971,-0.00016465,0.00303906,-0.02414463,0.00640013,0.01636 435,-0.00133614,-0.00077595,0.00024443,0.00003044,0.00001924,0.0000683 7,-0.00003484,0.00000301,0.00005309,0.00006711,-0.00005176,-0.00005257 ,0.00000016,0.00007728,0.00029662,0.00038510,0.00964737,0.00300337,0.0 0031814,0.00015901,-0.00112102,-0.13433440,0.08166483,0.04714264,0.158 48004,-0.00019668,0.00011643,0.00014048,0.00007574,-0.00272680,0.00012 210,-0.00565071,0.00572894,0.00230710,-0.00060989,-0.00045478,0.000492 44,0.00000303,-0.00001567,-0.00004991,0.00001923,-0.00003700,0.0000173 4,-0.00004929,0.00006872,-0.00007548,0.00001795,0.00010421,0.00011004, 0.02305827,-0.03252575,-0.01198595,-0.00015501,-0.00055892,0.00006713, 0.08086570,-0.10013182,-0.04074955,-0.09639430,0.13053648,-0.00091436, 0.00052818,0.00025757,0.00343180,0.00008456,0.00631033,0.01690157,-0.0 0317979,-0.00053891,-0.00028077,-0.00034609,-0.00054261,0.00003861,-0. 00003550,-0.00008968,0.00004338,-0.00010549,0.00018743,0.00010011,0.00 002658,-0.00011253,0.00006137,0.00005863,0.00006408,0.00254455,-0.0050 1415,0.00417495,-0.00112139,-0.00006619,-0.00130567,0.04736352,-0.0414 3625,-0.06516850,-0.06926763,0.04888078,0.05781447,0.00022002,0.000047 66,0.00021753,-0.00000588,-0.00011314,0.00001304,-0.03474220,0.0054841 0,0.00024245,0.00321984,0.00195968,0.00099083,0.00000986,0.00002285,-0 .00000669,0.00001531,-0.00000016,-0.00000528,0.00014247,-0.00029923,-0 .00034945,0.00004218,0.00036619,0.00039392,-0.00221171,-0.00101395,0.0 0127689,0.00001044,-0.00044252,-0.00007697,-0.00530130,-0.02460435,0.0 0489889,-0.00009489,-0.00064550,0.00019880,0.04659901,0.00000261,-0.00 012929,-0.00069813,0.00004246,0.00021516,-0.00003328,0.00361871,-0.210 23906,-0.00154918,0.00121274,-0.01766434,-0.01412791,-0.00003954,-0.00 009690,-0.00005774,0.00004664,-0.00010280,-0.00003454,-0.00034198,0.00 012630,-0.00041760,0.00037630,0.00011967,-0.00041387,-0.00071928,-0.00 024890,0.00031207,-0.00011310,-0.00018888,0.00007527,-0.01151259,-0.02 027337,0.00605605,-0.00018140,0.00050992,0.00009812,-0.00555338,0.2657 3493,0.00020990,-0.00118610,-0.00274196,-0.00006263,0.00006182,-0.0000 4142,0.00050362,-0.00271963,-0.03365338,0.00136416,-0.02658037,-0.0103 8453,0.00005387,-0.00024763,0.00005148,-0.00007561,-0.00025182,0.00002 889,-0.00016591,-0.00067038,-0.00034280,0.00022396,-0.00061622,-0.0003 3820,0.00137764,0.00052518,-0.00020314,-0.00002745,0.00023517,-0.00003 462,0.00450807,0.01278079,0.00066891,0.00020550,0.00033784,0.00016414, 0.00009834,0.00237440,0.04851514,0.00322305,-0.00194116,0.00097107,-0. 03473319,-0.00530670,0.00022614,-0.00000595,0.00011288,0.00001332,0.00 022007,-0.00004791,0.00021669,0.00014182,0.00030022,-0.00034905,0.0000 4293,-0.00036736,0.00039248,0.00000984,-0.00002272,-0.00000681,0.00001 536,0.00000030,-0.00000531,-0.00533794,0.02460574,0.00497346,-0.000095 73,0.00064433,0.00020069,-0.00221346,0.00100841,0.00128002,0.00000988, 0.00044293,-0.00007566,-0.00002457,0.00001590,-0.00000633,0.04658793,- 0.00119522,-0.01778071,0.01410836,-0.00344203,-0.21025854,0.00105834,- 0.00004251,0.00021531,0.00003401,-0.00000283,-0.00013460,0.00070560,0. 00034246,0.00012392,0.00041854,-0.00037700,0.00011604,0.00041553,0.000 03950,-0.00009773,0.00005732,-0.00004631,-0.00010364,0.00003416,0.0115 1509,-0.02018416,-0.00610906,0.00018022,0.00051197,-0.00009695,0.00071 345,-0.00024482,-0.00031089,0.00011338,-0.00018745,-0.00007578,-0.0000 1586,-0.00004476,0.00001503,0.00533072,0.26575740,0.00133385,0.0265611 8,-0.01027139,0.00049130,0.00222902,-0.03364287,-0.00006269,-0.0000611 6,-0.00004149,0.00020867,0.00119357,-0.00273669,-0.00016564,0.00067151 ,-0.00033977,0.00022229,0.00061771,-0.00033533,0.00005373,0.00024727,0 .00005233,-0.00007599,0.00025137,0.00002969,0.00455307,-0.01283420,0.0 0061638,0.00020634,-0.00033667,0.00016293,0.00138016,-0.00052390,-0.00 020547,-0.00002690,-0.00023562,-0.00003549,-0.00000636,-0.00001503,-0. 00004447,0.00011562,-0.00177019,0.04850367,-0.00357514,0.00195123,-0.0 1541998,-0.10772841,-0.03579888,-0.04950117,-0.00361018,0.02086035,-0. 00585875,-0.00102314,0.00076769,-0.00051264,-0.00016630,-0.00019630,-0 .00003120,0.00124333,-0.00034627,-0.00004117,-0.00001166,0.00006293,-0 .00013973,0.00053731,0.00008994,0.00002366,-0.04394989,0.00347602,-0.0 0090397,-0.00103670,0.00006697,0.00006537,-0.00476716,0.00205443,-0.00 058898,-0.00031890,0.00006402,0.00050131,-0.00158944,0.00066302,-0.001 25608,-0.00651084,-0.01366169,-0.00679888,0.45331017,0.00335128,0.0045 0824,0.00140580,-0.02661127,-0.06945344,-0.02182284,0.01749821,-0.0232 9000,0.00969674,0.00048760,-0.00048874,0.00139447,-0.00020914,-0.00013 635,0.00093533,-0.00010608,0.00014607,-0.00056190,0.00001615,-0.000072 71,-0.00016851,-0.00013652,-0.00002502,0.00013729,0.00381707,0.0067834 1,0.00402106,0.00050697,-0.00051850,-0.00083636,0.00335828,-0.00277532 ,-0.00013026,-0.00024728,-0.00003994,-0.00017274,0.00064672,-0.0003440 2,0.00054707,-0.02371611,-0.01734921,-0.01455961,0.02292858,0.44763239 ,-0.02248990,-0.00313146,-0.03136806,-0.04747006,-0.02282663,-0.088553 14,-0.00441089,0.01596221,0.00135458,-0.00131615,0.00131635,-0.0018360 4,0.00025538,0.00129920,-0.00295801,-0.00087372,-0.00045476,-0.0014716 2,0.00004920,-0.00009741,0.00008860,-0.00014097,0.00001403,-0.00000140 ,0.00005205,0.00225893,0.00603741,0.00062333,-0.00050651,-0.00086349,0 .00050308,0.00003184,0.00069127,-0.00009823,-0.00005231,-0.00034373,-0 .00163075,0.00030886,-0.00084220,-0.00656165,-0.00737406,-0.00037093,- 0.00516991,-0.04335048,0.44035416,-0.00188606,-0.00083328,-0.00134874, -0.00667562,0.00234886,-0.02197892,-0.00002623,-0.00006562,-0.00015761 ,0.00004430,-0.00008637,0.00002529,0.00007004,0.00019037,-0.00038871,- 0.00013400,0.00000307,0.00018657,0.00000425,-0.00001010,0.00002133,-0. 00006150,-0.00000528,0.00001119,-0.00067498,-0.00001492,-0.00064226,-0 .00005317,0.00002273,-0.00009427,0.00001897,0.00007162,0.00003812,-0.0 0002626,0.00001948,-0.00005373,0.00002788,0.00000147,0.00003623,0.0000 1664,0.00002228,-0.00045560,-0.02874261,0.00615558,-0.01237113,0.05131 337,-0.00095440,-0.00023743,-0.00077979,-0.00236496,0.00540479,-0.0047 3979,-0.00012232,-0.00200744,-0.00017401,-0.00000133,0.00001498,-0.000 13475,0.00005516,0.00010876,-0.00017187,-0.00005305,0.00002866,0.00008 906,0.00000806,-0.00001151,0.00001427,-0.00001176,-0.00001156,-0.00000 678,0.00054411,-0.00045178,-0.00019237,0.00002113,0.00010842,0.0000074 2,-0.00003779,0.00020682,0.00001165,0.00008312,-0.00002308,-0.00000206 ,0.00028085,-0.00008873,0.00019834,-0.00032930,0.00034911,-0.00060129, 0.00345515,-0.06395685,0.06642533,-0.00232262,0.07962915,-0.00108255,- 0.00040664,-0.00060502,-0.01494084,0.00300488,-0.02193912,-0.00020080, -0.00046300,-0.00002243,0.00011116,-0.00011895,0.00011620,-0.00001100, 0.00005163,-0.00024659,-0.00002059,-0.00005206,0.00003754,-0.00002571, 0.00001942,-0.00000220,-0.00000475,0.00001594,-0.00005148,-0.00023774, -0.00007170,-0.00050473,-0.00000563,-0.00010399,0.00007951,0.00019363, 0.00017860,-0.00007528,-0.00001838,0.00002145,0.00005114,0.00008113,0. 00007361,0.00007412,-0.00022181,-0.00037985,-0.00030137,-0.00979305,0. 06546499,-0.17578382,0.00566564,-0.08029972,0.22645493,-0.00102187,-0. 00076682,-0.00051337,-0.00357138,-0.02082402,-0.00590679,-0.10779234,0 .03589771,-0.04942358,-0.00356988,-0.00191653,-0.01542417,-0.00001158, -0.00006247,-0.00014007,0.00053725,-0.00008943,0.00002354,-0.00016672, 0.00019635,-0.00002971,0.00124289,0.00034750,-0.00004078,-0.00476162,- 0.00205477,-0.00059481,-0.00031907,-0.00006570,0.00050095,-0.04394235, -0.00352493,-0.00090958,-0.00103611,-0.00006768,0.00006434,-0.00654883 ,0.01369155,-0.00677558,-0.00158811,-0.00066079,-0.00125736,-0.0412415 4,-0.00034569,-0.00397607,0.00397159,0.00155532,-0.00013426,0.45335527 ,-0.00048448,-0.00048248,-0.00139123,-0.01746595,-0.02325739,-0.009771 04,0.02670447,-0.06951424,0.02182540,-0.00329689,0.00449791,-0.0013216 9,-0.00001622,-0.00007353,0.00016792,0.00013748,-0.00002456,-0.0001373 2,0.00020839,-0.00012975,-0.00092750,0.00010962,0.00014370,0.00056636, -0.00336165,-0.00278105,0.00012000,0.00024727,-0.00004039,0.00017410,- 0.00386867,0.00679342,-0.00401988,-0.00050922,-0.00052282,0.00083737,0 .02374530,-0.01737211,0.01450536,-0.00064347,-0.00034297,-0.00054697,0 .00047311,-0.15655031,0.00138565,0.00060718,-0.02248836,0.00972745,-0. 02290844,0.44734560,-0.00131615,-0.00131393,-0.00184357,-0.00444331,-0 .01603514,0.00128306,-0.04741946,0.02283125,-0.08842859,-0.02250241,0. 00320837,-0.03136317,0.00004905,0.00009701,0.00008934,-0.00014059,-0.0 0001424,-0.00000183,0.00025727,-0.00129107,-0.00296420,-0.00087391,0.0 0045838,-0.00146887,0.00049380,-0.00004100,0.00069152,-0.00009759,0.00 005306,-0.00034311,0.00004379,-0.00225672,0.00601990,0.00062141,0.0005 0809,-0.00085974,-0.00650310,0.00732004,-0.00031005,-0.00163224,-0.000 30912,-0.00084459,-0.00397342,-0.00167013,-0.05560796,-0.00066998,0.02 209162,-0.00211855,-0.00527669,0.04336423,0.44059574,0.00004421,0.0000 8633,0.00002539,-0.00002644,0.00006807,-0.00015760,-0.00667593,-0.0023 0009,-0.02199028,-0.00188788,0.00083536,-0.00134722,0.00000425,0.00001 006,0.00002137,-0.00006152,0.00000520,0.00001120,0.00007029,-0.0001893 3,-0.00038942,-0.00013405,-0.00000376,0.00018665,0.00001901,-0.0000719 2,0.00003793,-0.00002616,-0.00001934,-0.00005379,-0.00067440,0.0000165 0,-0.00064239,-0.00005312,-0.00002263,-0.00009432,0.00001633,-0.000021 35,-0.00045627,0.00002817,-0.00000145,0.00003643,0.00397377,-0.0005787 3,-0.00064930,0.00029766,0.00008839,0.00008857,-0.02873317,-0.00608640 ,-0.01232249,0.05130859,0.00000105,0.00001437,0.00013450,0.00012488,-0 .00200904,0.00016833,0.00239428,0.00539987,0.00479346,0.00095573,-0.00 023891,0.00077944,-0.00000797,-0.00001142,-0.00001427,0.00001172,-0.00 001152,0.00000690,-0.00005517,0.00010818,0.00017246,0.00005294,0.00002 882,-0.00008890,0.00003706,0.00020731,-0.00001083,-0.00008307,-0.00002 313,0.00000180,-0.00054365,-0.00045305,0.00019188,-0.00002128,0.000108 10,-0.00000743,0.00032958,0.00034669,0.00060263,-0.00028096,-0.0000882 6,-0.00019875,-0.00152848,-0.02240214,-0.02214864,-0.00008778,-0.00055 452,-0.00016979,-0.00339315,-0.06360107,-0.06612645,0.00227939,0.07918 908,0.00011105,0.00011878,0.00011690,-0.00020092,0.00045728,-0.0000206 7,-0.01493129,-0.00294408,-0.02193379,-0.00108029,0.00040655,-0.000601 71,-0.00002571,-0.00001947,-0.00000229,-0.00000470,-0.00001583,-0.0000 5151,-0.00001110,-0.00005066,-0.00024625,-0.00002049,0.00005201,0.0000 3744,0.00019391,-0.00017761,-0.00007580,-0.00001859,-0.00002168,0.0000 5108,-0.00023931,0.00007162,-0.00050400,-0.00000580,0.00010406,0.00007 978,-0.00022128,0.00038142,-0.00029863,0.00008042,-0.00007397,0.000073 37,-0.00012872,-0.00978392,-0.00220705,0.00008815,0.00016622,0.0007645 6,-0.00973790,-0.06516345,-0.17614927,0.00559265,0.07989659,0.22689983 ,-0.00119415,-0.00020545,-0.00011786,-0.00295571,0.00069579,0.00164305 ,-0.00295371,-0.00070146,0.00164070,-0.00119362,0.00020475,-0.00011755 ,-0.00003097,0.00000500,0.00000577,-0.00054462,-0.00035303,-0.00084932 ,-0.00003112,-0.00000502,0.00000582,-0.00054612,0.00035468,-0.00084920 ,-0.00045788,-0.00006114,-0.00028916,-0.00003702,0.00003215,0.00007582 ,-0.00045758,0.00006146,-0.00028765,-0.00003667,-0.00003228,0.00007548 ,0.00005472,0.00000904,0.00008828,0.00005534,-0.00000898,0.00008830,-0 .03426788,-0.02837126,0.02374277,-0.00206669,0.00088743,0.00099140,-0. 03433470,0.02825605,0.02383181,-0.00206161,-0.00088940,0.00098748,0.48 057693,0.00070190,-0.00017875,-0.00027368,0.00134701,-0.00188278,-0.00 046306,-0.00134200,-0.00188462,0.00045731,-0.00070346,-0.00018082,0.00 027346,-0.00014796,-0.00002847,0.00006760,-0.00111173,0.00015623,-0.00 083864,0.00014793,-0.00002810,-0.00006782,0.00111524,0.00015375,0.0008 3906,0.00036626,0.00002808,0.00133085,0.00030893,-0.00012396,-0.000254 74,-0.00036604,0.00003017,-0.00132974,-0.00030921,-0.00012471,0.000254 16,0.00060309,-0.00024866,0.00003983,-0.00060258,-0.00024981,-0.000040 25,-0.03760603,0.01405509,0.01087058,0.00399017,-0.00274508,-0.0013985 4,0.03749459,0.01418219,-0.01075391,-0.00399916,-0.00275583,0.00139779 ,0.00011565,0.36730167,0.00018576,-0.00029113,-0.00014463,-0.00222040, 0.00055538,0.00079830,-0.00222354,-0.00056503,0.00079798,0.00018351,0. 00029121,-0.00014306,0.00000852,0.00001344,0.00005633,-0.00151058,-0.0 0058866,-0.00029755,0.00000894,-0.00001367,0.00005610,-0.00150807,0.00 058839,-0.00029357,-0.00026329,-0.00046982,-0.00047643,0.00013358,0.00 011123,0.00011105,-0.00026477,0.00047096,-0.00047880,0.00013283,-0.000 11175,0.00011144,-0.00007001,-0.00023404,-0.00006530,-0.00007192,0.000 23346,-0.00006475,0.02240462,0.01089632,-0.01943288,0.00350848,-0.0006 9072,-0.00212201,0.02251944,-0.01078096,-0.01949296,0.00349673,0.00069 256,-0.00211629,-0.04211982,-0.00011219,0.43268256,0.00016446,0.000048 16,0.00007624,-0.00021091,0.00013219,0.00010333,-0.00021137,-0.0001330 1,0.00010343,0.00016459,-0.00004820,0.00007614,-0.00001949,-0.00002344 ,-0.00001892,-0.00009690,-0.00005197,-0.00007111,-0.00001951,0.0000234 7,-0.00001886,-0.00009701,0.00005207,-0.00007096,-0.00002596,0.0000757 5,-0.00000334,-0.00003468,-0.00002849,0.00000430,-0.00002603,-0.000075 70,-0.00000373,-0.00003474,0.00002842,0.00000440,0.00001233,0.00005137 ,0.00001164,0.00001235,-0.00005143,0.00001147,-0.00114696,-0.00143060, -0.00069984,0.00012629,-0.00004416,0.00012104,-0.00114910,0.00143610,- 0.00069740,0.00012603,0.00004384,0.00012118,-0.19164276,-0.00001201,-0 .04867416,0.24841320,0.00008153,-0.00000102,0.00003896,-0.00057979,0.0 0031565,0.00046130,0.00057865,0.00031720,-0.00045962,-0.00008091,-0.00 000107,-0.00003889,0.00000805,0.00000262,-0.00000081,-0.00005619,0.000 00921,-0.00000319,-0.00000803,0.00000265,0.00000081,0.00005586,0.00000 947,0.00000316,-0.00014299,-0.00006099,-0.00017731,-0.00003118,0.00002 176,0.00002133,0.00014263,-0.00006142,0.00017698,0.00003118,0.00002183 ,-0.00002125,-0.00003236,0.00004110,-0.00002123,0.00003238,0.00004110, 0.00002133,-0.00065900,-0.00469089,-0.00151492,-0.00021620,0.00010794, 0.00002743,0.00066145,-0.00468795,0.00150063,0.00021572,0.00010797,-0. 00002718,-0.00000340,-0.03549180,-0.00000314,0.00003549,0.04617596,-0. 00016403,-0.00000810,0.00000393,0.00022242,-0.00006294,-0.00025430,0.0 0022396,0.00006475,-0.00025540,-0.00016426,0.00000792,0.00000384,-0.00 001239,0.00000558,-0.00000198,0.00008142,0.00005839,-0.00000928,-0.000 01241,-0.00000558,-0.00000199,0.00008163,-0.00005825,-0.00000943,0.000 14264,-0.00000334,0.00005613,-0.00001911,-0.00002068,-0.00000336,0.000 14303,0.00000316,0.00005663,-0.00001904,0.00002073,-0.00000336,-0.0000 1533,0.00002608,0.00001010,-0.00001522,-0.00002601,0.00001009,0.000425 68,0.00177642,0.00025223,0.00017170,-0.00010584,0.00006397,0.00042932, -0.00178961,0.00025148,0.00017218,0.00010613,0.00006419,-0.05490461,-0 .00000635,-0.05109850,0.04867447,0.00001461,0.05348915,-0.00067056,-0. 00011420,0.00006270,0.00016728,0.00002306,-0.00000833,0.00016766,-0.00 002275,-0.00000863,-0.00067103,0.00011332,0.00006302,-0.00003492,-0.00 002515,-0.00002868,0.00010064,-0.00032966,-0.00027103,-0.00003496,0.00 002519,-0.00002863,0.00010036,0.00033051,-0.00027021,-0.00000804,0.000 01918,-0.00006469,0.00000589,-0.00000976,0.00002665,-0.00000794,-0.000 01905,-0.00006476,0.00000588,0.00000970,0.00002669,0.00002188,0.000026 03,0.00000253,0.00002188,-0.00002600,0.00000245,0.00068412,-0.00095229 ,0.00098115,-0.00035440,0.00007275,0.00010097,0.00068625,0.00095221,0. 00098657,-0.00035513,-0.00007370,0.00010114,-0.04369964,0.00004496,-0. 03840762,-0.00619777,0.00002225,-0.02081054,0.04613364,-0.00037659,0.0 0002546,0.00000798,0.00034959,-0.00012599,-0.00023590,-0.00034899,-0.0 0012714,0.00023518,0.00037587,0.00002591,-0.00000769,-0.00000951,0.000 00477,-0.00001865,0.00009640,0.00001527,-0.00010288,0.00000956,0.00000 475,0.00001856,-0.00009729,0.00001549,0.00010207,0.00007464,0.00003547 ,-0.00001837,-0.00000151,-0.00000488,0.00000944,-0.00007440,0.00003522 ,0.00001864,0.00000145,-0.00000478,-0.00000949,-0.00002978,-0.00000624 ,-0.00000924,0.00002984,-0.00000636,0.00000926,0.00304351,-0.00188554, 0.00275638,-0.00079469,0.00030454,0.00036399,-0.00304220,-0.00187886,- 0.00275758,0.00079388,0.00030638,-0.00036253,0.00003743,-0.02779746,0. 00021505,0.00000414,0.00664736,0.00001089,-0.00004002,0.04733577,0.000 00262,-0.00002151,-0.00005317,-0.00010930,-0.00004744,0.00012592,-0.00 011031,0.00004662,0.00012671,0.00000365,0.00002174,-0.00005313,-0.0000 3436,0.00000054,0.00002626,0.00036229,0.00010185,0.00021100,-0.0000343 3,-0.00000063,0.00002631,0.00036210,-0.00010202,0.00021100,-0.00010120 ,-0.00004020,-0.00008598,0.00002652,0.00002337,0.00002184,-0.00010144, 0.00004044,-0.00008581,0.00002654,-0.00002341,0.00002175,-0.00001220,- 0.00003799,-0.00001352,-0.00001215,0.00003799,-0.00001339,0.00046106,0 .00045479,-0.00107857,0.00005015,0.00003536,-0.00018666,0.00045308,-0. 00045656,-0.00108748,0.00005239,-0.00003394,-0.00018776,-0.03297376,0. 00021788,-0.19750935,-0.00771604,0.00001755,-0.00888699,0.02847536,-0. 00026887,0.25233637,-0.00119584,0.00003272,-0.00076971,-0.04311247,0.0 0180154,0.00180897,0.00026902,0.00140715,0.00028904,0.00080318,0.00058 107,-0.00074179,0.00015353,0.00005534,0.00034476,-0.00041621,-0.000056 32,0.00033813,0.00001542,-0.00006017,0.00021043,-0.00076647,-0.0001516 7,-0.00002547,-0.00307990,-0.00177619,-0.00299750,-0.00009134,0.000590 86,0.00045624,-0.00038083,0.00037721,0.00067095,0.00062999,-0.00018824 ,-0.00000407,-0.00044459,-0.00022609,-0.00004502,0.00056879,0.00104922 ,0.00019001,-0.15802731,0.05284731,0.06906527,-0.01556134,0.00077238,0 .02022009,-0.02208453,0.02888577,0.01267841,0.00037135,0.00158634,-0.0 0087316,-0.08104533,-0.03821990,0.04228869,-0.02403104,-0.02808884,0.0 1264402,0.00197746,-0.00944960,0.00544303,0.33276195,0.00017016,0.0006 7271,0.00038262,-0.00410122,0.00589923,0.00451433,-0.00055581,-0.00150 813,0.00040858,0.00082035,0.00003370,-0.00001142,0.00010170,-0.0000474 4,0.00001419,0.00029154,-0.00043074,0.00034196,-0.00007786,0.00003068, 0.00003375,-0.00041101,-0.00007256,-0.00021656,-0.00152072,0.00005894, -0.00118668,-0.00021427,0.00015112,0.00028267,-0.00026939,0.00006862,0 .00045136,0.00018914,0.00000748,-0.00001480,0.00010357,0.00000062,0.00 021706,0.00083954,-0.00004357,0.00013843,0.05089400,-0.07616152,-0.014 01726,-0.01014918,0.00772159,0.00569919,0.02102737,-0.03286041,-0.0129 1752,-0.00115024,-0.00141024,0.00117817,-0.04403910,-0.16131196,0.0677 1544,-0.01533201,-0.00444580,0.00281952,-0.00642456,-0.01152807,0.0169 5705,-0.00103596,0.35324477,-0.00232757,0.00098716,-0.00041944,0.00080 686,0.00011307,0.00706178,-0.00038112,-0.00061266,-0.00025939,-0.00087 701,0.00001394,0.00023928,-0.00004572,-0.00011778,0.00018612,0.0012711 1,-0.00027694,0.00009069,0.00003823,0.00003303,-0.00005524,0.00052449, -0.00008813,0.00004881,-0.00083247,0.00061163,0.00120399,-0.00020871,- 0.00007485,-0.00019551,-0.00010931,-0.00029082,-0.00003425,-0.00027113 ,0.00007881,-0.00004127,0.00032148,0.00009810,0.00009351,0.00016697,-0 .00049449,-0.00029298,0.06239113,-0.01720525,-0.06385237,0.02873375,-0 .00159117,-0.02424265,0.01391793,-0.01360227,-0.00228031,-0.00037842,- 0.00045672,0.00056169,0.03957412,0.06096995,-0.07026115,0.00430985,0.0 0455608,0.00314162,0.01454446,0.02677119,-0.02187221,-0.15431502,-0.06 598050,0.16098672,0.00080457,-0.00057824,-0.00074343,0.00026988,-0.001 40610,0.00028554,-0.04311503,-0.00185607,0.00180877,-0.00119578,-0.000 03250,-0.00076949,0.00001528,0.00005957,0.00021063,-0.00076703,0.00015 104,-0.00002526,0.00015368,-0.00005609,0.00034463,-0.00041598,0.000055 40,0.00033859,-0.00038073,-0.00037952,0.00067036,0.00062999,0.00018888 ,-0.00000356,-0.00308327,0.00178131,-0.00299371,-0.00009096,-0.0005923 7,0.00045488,0.00057070,-0.00104910,0.00018724,-0.00044470,0.00022577, -0.00004416,-0.02203370,-0.02890954,0.01258521,0.00037179,-0.00158213, -0.00087636,-0.15791940,-0.05312079,0.06890550,-0.01557035,-0.00085225 ,0.02022344,-0.08112879,0.03818434,0.04246345,-0.02407500,0.02803372,0 .01272440,0.00196128,0.00944827,0.00548646,0.01268591,0.01084489,-0.00 685361,0.33275705,-0.00081713,0.00003229,0.00001009,0.00055862,-0.0015 0949,-0.00041173,0.00404947,0.00591443,-0.00451578,-0.00016561,0.00067 634,-0.00038038,0.00007774,0.00003101,-0.00003330,0.00040885,-0.000072 83,0.00021619,-0.00010137,-0.00004788,-0.00001450,-0.00029506,-0.00043 080,-0.00034308,0.00026923,0.00006895,-0.00045040,-0.00018776,0.000007 66,0.00001494,0.00151987,0.00006068,0.00118048,0.00021460,0.00015131,- 0.00028124,-0.00083937,-0.00004647,-0.00013755,-0.00010491,0.00000162, -0.00021735,-0.02105458,-0.03298413,0.01284553,0.00115313,-0.00140872, -0.00118453,-0.05114897,-0.07635403,0.01405368,0.01004562,0.00774206,- 0.00558993,0.04401108,-0.16087235,-0.06792232,0.01530004,-0.00438137,- 0.00282747,0.00639797,-0.01139110,-0.01692261,-0.01073360,-0.07807019, 0.00655883,0.00144121,0.35288186,-0.00087929,-0.00001540,0.00023927,-0 .00038018,0.00060878,-0.00025883,0.00081881,-0.00011537,0.00704895,-0. 00232718,-0.00098649,-0.00042330,0.00003848,-0.00003275,-0.00005543,0. 00052554,0.00008832,0.00004965,-0.00004613,0.00011708,0.00018641,0.001 27002,0.00027678,0.00009045,-0.00010885,0.00029100,-0.00003471,-0.0002 7158,-0.00007894,-0.00004145,-0.00082760,-0.00061567,0.00120561,-0.000 20819,0.00007561,-0.00019609,0.00016412,0.00049535,-0.00029199,0.00032 129,-0.00009803,0.00009263,0.01384576,0.01353151,-0.00220706,-0.000375 69,0.00045091,0.00055968,0.06223306,0.01723482,-0.06376690,0.02875996, 0.00170903,-0.02425407,0.03975831,-0.06117954,-0.07061711,0.00435678,- 0.00457262,0.00312121,0.01458944,-0.02672743,-0.02199302,-0.00687670,- 0.00680975,0.01019327,-0.15437990,0.06635260,0.16135352||0.00000254,-0 .00001132,0.00003731,0.00001090,0.00004151,-0.00001629,0.00001104,-0.0 0004155,-0.00001655,0.00000235,0.00001133,0.00003733,0.00000112,0.0000 0189,0.00000155,0.00000299,0.,-0.00000097,0.00000112,-0.00000187,0.000 00157,0.00000291,-0.00000003,-0.00000099,0.00001546,0.00001086,0.00000 785,0.00000972,-0.00000174,-0.00000111,0.00001532,-0.00001097,0.000007 87,0.00000969,0.00000176,-0.00000118,-0.00001243,0.00000072,-0.0000046 6,-0.00001243,-0.00000065,-0.00000466,0.00000607,-0.00000823,-0.000077 95,-0.00000032,-0.00000953,0.00002154,0.00000599,0.00000854,-0.0000783 2,-0.00000036,0.00000964,0.00002169,0.00000650,-0.00000002,-0.00003388 ,-0.00000361,0.00000003,0.00000786,-0.00000294,-0.00000006,0.00001550, -0.00003592,0.00001848,0.00003801,-0.00003573,-0.00001879,0.00003851|| |@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:36:00 2017.