Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15876. 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 19-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsald erCycloMaleic_ts_optts berny321Gcloser.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt=(calcfc,ts) freq hf/3-21g geom=connectivity ------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 -0.81537 0.26579 0.07188 C -2.37063 0.86429 1.17775 C -2.37202 -1.86136 1.17784 C -0.81518 -1.10735 0.07156 H -1.12465 0.89974 -0.72379 H -1.12536 -1.74123 -0.72377 H -2.24243 -2.92135 1.06363 H -2.24035 1.92422 1.06376 C -1.9401 -1.27824 2.51204 H -2.66839 -1.62275 3.23843 H -0.98809 -1.67698 2.82654 C -1.93973 0.28058 2.51211 H -2.66828 0.62529 3.23815 H -0.98772 0.67883 2.82718 C 0.23656 0.72356 1.00927 C 0.23643 -1.56544 1.00898 O 0.76551 -0.421 1.60721 O 0.61567 -2.66007 1.28618 O 0.61581 1.81813 1.2867 C -3.29679 -1.1969 0.41612 H -3.85137 -1.72305 -0.33704 C -3.29619 0.20066 0.41613 H -3.85039 0.72738 -0.33692 Add virtual bond connecting atoms C2 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms C3 and C4 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3731 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0633 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.4815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5189 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.0533 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.37 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.4814 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.079 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5588 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.079 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.1912 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0731 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3976 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.4265 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.5246 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.3054 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.5895 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 108.0013 calculate D2E/DX2 analytically ! ! A6 A(5,1,15) 119.7206 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.1816 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.636 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 94.1867 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 115.9841 calculate D2E/DX2 analytically ! ! A11 A(8,2,22) 120.0649 calculate D2E/DX2 analytically ! ! A12 A(12,2,22) 119.5956 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 102.3364 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 96.7007 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 91.9564 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 115.9799 calculate D2E/DX2 analytically ! ! A17 A(7,3,20) 120.0668 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 119.6153 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 111.5301 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.6045 calculate D2E/DX2 analytically ! ! A21 A(1,4,16) 108.0104 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8736 calculate D2E/DX2 analytically ! ! A23 A(3,4,16) 94.8039 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 119.74 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 105.9845 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 111.4125 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.585 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.2493 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 108.5249 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.6744 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 112.5943 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 105.9821 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 111.4075 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 108.521 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 111.6738 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.2513 calculate D2E/DX2 analytically ! ! A37 A(1,15,17) 106.668 calculate D2E/DX2 analytically ! ! A38 A(1,15,19) 131.0997 calculate D2E/DX2 analytically ! ! A39 A(17,15,19) 122.2221 calculate D2E/DX2 analytically ! ! A40 A(4,16,17) 106.6665 calculate D2E/DX2 analytically ! ! A41 A(4,16,18) 131.1054 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 122.2182 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 110.1959 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 120.083 calculate D2E/DX2 analytically ! ! A45 A(3,20,22) 118.9933 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 119.3744 calculate D2E/DX2 analytically ! ! A47 A(2,22,20) 118.9906 calculate D2E/DX2 analytically ! ! A48 A(2,22,23) 120.0807 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 119.3787 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.0556 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 62.9401 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,22) -57.8566 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -50.1783 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -168.1827 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,22) 71.0206 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,8) 69.8098 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,12) -48.1945 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,22) -168.9912 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0134 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 104.098 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,16) -102.8679 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -104.1671 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0825 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,16) 152.9516 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,3) 102.9006 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,6) -153.0148 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,16) 0.0193 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,17) 106.5836 calculate D2E/DX2 analytically ! ! D20 D(2,1,15,19) -72.2469 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,17) -4.0701 calculate D2E/DX2 analytically ! ! D22 D(4,1,15,19) 177.0994 calculate D2E/DX2 analytically ! ! D23 D(5,1,15,17) -159.1907 calculate D2E/DX2 analytically ! ! D24 D(5,1,15,19) 21.9787 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,9) -66.9911 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 174.5141 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,14) 59.366 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,9) -170.5328 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,13) 70.9724 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,14) -44.1757 calculate D2E/DX2 analytically ! ! D31 D(22,2,12,9) 32.8658 calculate D2E/DX2 analytically ! ! D32 D(22,2,12,13) -85.629 calculate D2E/DX2 analytically ! ! D33 D(22,2,12,14) 159.2229 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,20) 67.4671 calculate D2E/DX2 analytically ! ! D35 D(1,2,22,23) -98.2516 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,20) 169.4282 calculate D2E/DX2 analytically ! ! D37 D(8,2,22,23) 3.7095 calculate D2E/DX2 analytically ! ! D38 D(12,2,22,20) -34.9324 calculate D2E/DX2 analytically ! ! D39 D(12,2,22,23) 159.3489 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 179.0213 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,6) 50.2063 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,16) -69.4659 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -62.4769 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 168.7081 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,16) 49.036 calculate D2E/DX2 analytically ! ! D46 D(20,3,4,1) 57.6474 calculate D2E/DX2 analytically ! ! D47 D(20,3,4,6) -71.1676 calculate D2E/DX2 analytically ! ! D48 D(20,3,4,16) 169.1602 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) -178.215 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) -63.0654 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,12) 63.2892 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -70.9643 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 44.1853 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 170.5398 calculate D2E/DX2 analytically ! ! D55 D(20,3,9,10) 85.6817 calculate D2E/DX2 analytically ! ! D56 D(20,3,9,11) -159.1687 calculate D2E/DX2 analytically ! ! D57 D(20,3,9,12) -32.8141 calculate D2E/DX2 analytically ! ! D58 D(4,3,20,21) 101.7853 calculate D2E/DX2 analytically ! ! D59 D(4,3,20,22) -63.9361 calculate D2E/DX2 analytically ! ! D60 D(7,3,20,21) -3.6879 calculate D2E/DX2 analytically ! ! D61 D(7,3,20,22) -169.4092 calculate D2E/DX2 analytically ! ! D62 D(9,3,20,21) -159.3726 calculate D2E/DX2 analytically ! ! D63 D(9,3,20,22) 34.906 calculate D2E/DX2 analytically ! ! D64 D(1,4,16,17) 4.038 calculate D2E/DX2 analytically ! ! D65 D(1,4,16,18) -177.1147 calculate D2E/DX2 analytically ! ! D66 D(3,4,16,17) -110.4551 calculate D2E/DX2 analytically ! ! D67 D(3,4,16,18) 68.3922 calculate D2E/DX2 analytically ! ! D68 D(6,4,16,17) 159.251 calculate D2E/DX2 analytically ! ! D69 D(6,4,16,18) -21.9017 calculate D2E/DX2 analytically ! ! D70 D(3,9,12,2) -0.0318 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,13) 116.964 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,14) -126.2457 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,2) -117.0275 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,13) -0.0317 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,14) 116.7586 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,2) 126.1819 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,13) -116.8223 calculate D2E/DX2 analytically ! ! D78 D(11,9,12,14) -0.032 calculate D2E/DX2 analytically ! ! D79 D(1,15,17,16) 6.7541 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,16) -174.2876 calculate D2E/DX2 analytically ! ! D81 D(4,16,17,15) -6.7425 calculate D2E/DX2 analytically ! ! D82 D(18,16,17,15) 174.2841 calculate D2E/DX2 analytically ! ! D83 D(3,20,22,2) 0.0107 calculate D2E/DX2 analytically ! ! D84 D(3,20,22,23) 165.8311 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,2) -165.8132 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 0.0071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815369 0.265790 0.071876 2 6 0 -2.370630 0.864287 1.177753 3 6 0 -2.372016 -1.861363 1.177842 4 6 0 -0.815178 -1.107347 0.071564 5 1 0 -1.124650 0.899743 -0.723785 6 1 0 -1.125360 -1.741234 -0.723765 7 1 0 -2.242426 -2.921352 1.063627 8 1 0 -2.240347 1.924217 1.063757 9 6 0 -1.940097 -1.278235 2.512042 10 1 0 -2.668389 -1.622751 3.238435 11 1 0 -0.988091 -1.676979 2.826539 12 6 0 -1.939732 0.280576 2.512115 13 1 0 -2.668278 0.625295 3.238150 14 1 0 -0.987720 0.678829 2.827179 15 6 0 0.236565 0.723562 1.009266 16 6 0 0.236434 -1.565442 1.008982 17 8 0 0.765510 -0.420999 1.607215 18 8 0 0.615671 -2.660066 1.286184 19 8 0 0.615805 1.818131 1.286701 20 6 0 -3.296792 -1.196902 0.416119 21 1 0 -3.851374 -1.723049 -0.337041 22 6 0 -3.296190 0.200661 0.416133 23 1 0 -3.850393 0.727376 -0.336923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000000 0.000000 3 C 2.858512 2.725651 0.000000 4 C 1.373137 2.744162 2.053323 0.000000 5 H 1.063310 2.273669 3.577124 2.181002 0.000000 6 H 2.181119 3.457630 2.276992 1.063285 2.640977 7 H 3.630143 3.789529 1.073972 2.512338 4.364062 8 H 2.400994 1.073973 3.789587 3.493699 2.342997 9 C 3.098941 2.560486 1.518777 2.692690 3.984862 10 H 4.126423 3.243521 2.095428 3.705280 4.944219 11 H 3.375256 3.329856 2.160428 2.818557 4.388958 12 C 2.686853 1.518852 2.560285 3.024440 3.393932 13 H 3.686165 2.095459 3.242855 4.057499 4.260874 14 H 2.791415 2.160426 3.330040 3.288405 3.560463 15 C 1.481493 2.616420 3.676269 2.310341 2.210750 16 C 2.310382 3.567751 2.630608 1.481381 3.306383 17 O 2.308273 3.416398 3.478949 2.308218 3.278815 18 O 3.476068 4.620694 3.094501 2.435890 4.443077 19 O 2.435944 3.136954 4.741055 3.476017 2.813304 20 C 2.900936 2.384609 1.370015 2.507020 3.226996 21 H 3.652399 3.343877 2.121910 3.124826 3.803109 22 C 2.505440 1.370083 2.384584 2.825780 2.550238 23 H 3.097023 2.121953 3.343902 3.570099 2.758450 6 7 8 9 10 6 H 0.000000 7 H 2.415634 0.000000 8 H 4.227760 4.845569 0.000000 9 C 3.368770 2.211141 3.527517 0.000000 10 H 4.253705 2.568579 4.182514 1.084780 0.000000 11 H 3.553538 2.495933 4.200494 1.078991 1.730897 12 C 3.901517 3.527334 2.211258 1.558811 2.163593 13 H 4.865986 4.181938 2.568717 2.163540 2.248046 14 H 4.299401 4.200679 2.495941 2.199189 2.879419 15 C 3.306577 4.408373 2.753114 3.317135 4.348924 16 C 2.210837 2.825991 4.279622 2.660633 3.662205 17 O 3.279005 3.949042 3.851047 2.978906 3.987073 18 O 2.813420 2.878632 5.405733 3.153432 3.958833 19 O 4.443277 5.539129 2.866804 4.197807 5.141485 20 C 2.512121 2.122424 3.358108 2.498025 2.922620 21 H 2.753368 2.446735 4.226132 3.459496 3.767432 22 C 3.127750 3.358070 2.122467 2.901544 3.418238 23 H 3.697227 4.226147 2.446749 3.973450 4.438853 11 12 13 14 15 11 H 0.000000 12 C 2.199205 0.000000 13 H 2.879742 1.084776 0.000000 14 H 2.355808 1.078980 1.730907 0.000000 15 C 3.250363 2.681615 3.662744 2.192186 0.000000 16 C 2.194405 3.225351 4.266834 3.137060 2.289004 17 O 2.477772 2.937582 3.942789 2.402447 1.395473 18 O 2.431297 4.084160 5.038659 4.011701 3.416041 19 O 4.142387 3.224358 4.002026 2.498474 1.191165 20 C 3.372047 2.901336 3.417498 3.829280 4.065048 21 H 4.267172 3.973232 4.438066 4.897124 4.950727 22 C 3.829218 2.497900 2.922049 3.372065 3.620165 23 H 4.897059 3.459374 3.766824 4.267176 4.302960 16 17 18 19 20 16 C 0.000000 17 O 1.395548 0.000000 18 O 1.191160 2.266921 0.000000 19 O 3.416082 2.266902 4.478196 0.000000 20 C 3.601527 4.303840 4.266759 5.015651 0.000000 21 H 4.306599 5.176011 4.844311 5.927241 1.073146 22 C 3.993748 4.278148 4.923758 4.321783 1.397562 23 H 4.875513 5.138579 5.835663 4.875739 2.139250 21 22 23 21 H 0.000000 22 C 2.139196 0.000000 23 H 2.450426 1.073156 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.267770 -0.716325 -1.085635 2 6 0 1.116869 -1.439208 0.163451 3 6 0 1.393208 1.272082 0.122042 4 6 0 -0.129406 0.649657 -1.106930 5 1 0 0.044127 -1.396827 -1.840795 6 1 0 0.311259 1.230298 -1.881039 7 1 0 1.381662 2.336631 -0.019440 8 1 0 0.890753 -2.483440 0.054497 9 6 0 0.790057 0.767004 1.421191 10 1 0 1.483310 1.055043 2.204251 11 1 0 -0.140631 1.265634 1.643472 12 6 0 0.632431 -0.783634 1.445034 13 1 0 1.256434 -1.181267 2.238285 14 1 0 -0.378715 -1.077826 1.680049 15 6 0 -1.438178 -1.044806 -0.238838 16 6 0 -1.207102 1.232232 -0.274062 17 8 0 -1.899039 0.160646 0.292047 18 8 0 -1.496679 2.365427 -0.048507 19 8 0 -1.948633 -2.089372 0.020379 20 6 0 2.309071 0.501030 -0.544002 21 1 0 2.977411 0.951282 -1.252690 22 6 0 2.167483 -0.889178 -0.522701 23 1 0 2.729222 -1.486255 -1.215241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292350 1.0004233 0.7342345 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 844.9267428775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.596265316 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.91D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-06 1.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.40D-09 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.49D-11 7.99D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-13 6.91D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 473 with 72 vectors. 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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52579 -20.47425 -20.47032 -11.35587 -11.35354 Alpha occ. eigenvalues -- -11.23073 -11.22822 -11.21837 -11.21588 -11.19557 Alpha occ. eigenvalues -- -11.19465 -11.19422 -11.19348 -1.50862 -1.44262 Alpha occ. eigenvalues -- -1.39090 -1.19867 -1.11236 -1.06414 -1.04833 Alpha occ. eigenvalues -- -0.94157 -0.88427 -0.85625 -0.84000 -0.79824 Alpha occ. eigenvalues -- -0.74148 -0.72012 -0.69627 -0.69533 -0.65822 Alpha occ. eigenvalues -- -0.63507 -0.62533 -0.62009 -0.61621 -0.61355 Alpha occ. eigenvalues -- -0.58390 -0.58186 -0.57321 -0.53044 -0.51116 Alpha occ. eigenvalues -- -0.50070 -0.48990 -0.47226 -0.46186 -0.43929 Alpha occ. eigenvalues -- -0.34765 -0.33829 Alpha virt. eigenvalues -- 0.07641 0.11190 0.20737 0.22454 0.23258 Alpha virt. eigenvalues -- 0.27618 0.28549 0.29158 0.30518 0.32160 Alpha virt. eigenvalues -- 0.33460 0.34034 0.36057 0.36255 0.38217 Alpha virt. eigenvalues -- 0.38451 0.40524 0.41542 0.42640 0.44859 Alpha virt. eigenvalues -- 0.47885 0.49718 0.56088 0.58612 0.64589 Alpha virt. eigenvalues -- 0.67713 0.69053 0.73482 0.87059 0.87917 Alpha virt. eigenvalues -- 0.89921 0.90667 0.93363 0.94854 0.98290 Alpha virt. eigenvalues -- 0.99625 1.00832 1.01494 1.03145 1.03655 Alpha virt. eigenvalues -- 1.07960 1.09260 1.09723 1.10499 1.12183 Alpha virt. eigenvalues -- 1.14466 1.17535 1.21351 1.22866 1.24388 Alpha virt. eigenvalues -- 1.26024 1.26633 1.29123 1.30795 1.30998 Alpha virt. eigenvalues -- 1.32936 1.33888 1.35987 1.36415 1.38537 Alpha virt. eigenvalues -- 1.40616 1.42611 1.43232 1.51006 1.53865 Alpha virt. eigenvalues -- 1.64803 1.67070 1.73979 1.78611 1.83735 Alpha virt. eigenvalues -- 1.85246 1.90034 1.91122 1.95337 1.98025 Alpha virt. eigenvalues -- 2.00690 2.03083 2.05249 2.06057 2.12501 Alpha virt. eigenvalues -- 2.19927 2.25765 2.43820 2.49506 2.52850 Alpha virt. eigenvalues -- 2.83327 3.45225 3.59921 3.76468 3.99480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238442 0.094491 -0.025296 0.059216 0.402688 -0.023484 2 C 0.094491 5.615394 -0.049866 -0.038840 -0.021979 0.001443 3 C -0.025296 -0.049866 5.586059 0.105418 0.001173 -0.020806 4 C 0.059216 -0.038840 0.105418 6.194139 -0.022831 0.400546 5 H 0.402688 -0.021979 0.001173 -0.022831 0.371840 -0.000521 6 H -0.023484 0.001443 -0.020806 0.400546 -0.000521 0.372467 7 H 0.000887 -0.000082 0.397827 -0.016913 -0.000010 0.000127 8 H -0.023676 0.397193 -0.000034 0.001579 -0.000252 -0.000016 9 C -0.002160 -0.063695 0.247944 -0.044290 -0.000029 0.001017 10 H -0.000055 0.003426 -0.053370 0.002754 0.000002 -0.000016 11 H 0.001078 0.003239 -0.045595 -0.008900 -0.000014 0.000093 12 C -0.047127 0.247098 -0.063009 -0.005210 0.001151 0.000020 13 H 0.002857 -0.052403 0.003430 -0.000039 -0.000013 0.000003 14 H -0.008410 -0.045553 0.003141 0.001555 0.000081 -0.000018 15 C 0.111120 -0.020795 0.002445 -0.068976 -0.022867 0.001902 16 C -0.073594 0.004129 -0.019520 0.124576 0.001788 -0.022364 17 O -0.104670 -0.001109 -0.000695 -0.105936 0.001309 0.001320 18 O 0.003801 -0.000001 -0.000191 -0.084388 -0.000002 -0.001106 19 O -0.084716 -0.000411 -0.000005 0.003890 -0.001156 -0.000001 20 C -0.041602 -0.099414 0.353130 -0.071308 0.000005 -0.010594 21 H 0.000156 0.002672 -0.040668 0.001478 -0.000002 0.000387 22 C -0.074617 0.360315 -0.099240 -0.052743 -0.009851 0.000003 23 H 0.001485 -0.040734 0.002697 0.000178 0.000443 -0.000004 7 8 9 10 11 12 1 C 0.000887 -0.023676 -0.002160 -0.000055 0.001078 -0.047127 2 C -0.000082 0.397193 -0.063695 0.003426 0.003239 0.247098 3 C 0.397827 -0.000034 0.247944 -0.053370 -0.045595 -0.063009 4 C -0.016913 0.001579 -0.044290 0.002754 -0.008900 -0.005210 5 H -0.000010 -0.000252 -0.000029 0.000002 -0.000014 0.001151 6 H 0.000127 -0.000016 0.001017 -0.000016 0.000093 0.000020 7 H 0.401190 0.000001 -0.029209 -0.001209 -0.000453 0.002092 8 H 0.000001 0.404567 0.002141 -0.000020 -0.000036 -0.029345 9 C -0.029209 0.002141 5.540808 0.398684 0.380739 0.219380 10 H -0.001209 -0.000020 0.398684 0.467470 -0.024355 -0.041795 11 H -0.000453 -0.000036 0.380739 -0.024355 0.446781 -0.033660 12 C 0.002092 -0.029345 0.219380 -0.041795 -0.033660 5.535525 13 H -0.000023 -0.001496 -0.041755 -0.005278 0.001614 0.396849 14 H -0.000033 -0.000225 -0.034007 0.001672 -0.003633 0.383022 15 C -0.000044 0.001593 0.004428 0.000015 -0.000348 -0.036651 16 C 0.001284 -0.000079 -0.041361 0.000111 0.005496 0.004113 17 O 0.000051 0.000065 0.001174 0.000061 -0.001029 0.001733 18 O 0.002682 0.000000 -0.007313 -0.000044 0.006135 0.000102 19 O 0.000000 0.003126 0.000102 0.000000 -0.000010 -0.005716 20 C -0.033703 0.003113 -0.101420 -0.001428 0.004225 0.012437 21 H -0.001945 -0.000031 0.001784 -0.000013 -0.000025 0.000003 22 C 0.003013 -0.032545 0.012563 0.000335 -0.000341 -0.100478 23 H -0.000032 -0.001997 0.000005 -0.000004 0.000000 0.001787 13 14 15 16 17 18 1 C 0.002857 -0.008410 0.111120 -0.073594 -0.104670 0.003801 2 C -0.052403 -0.045553 -0.020795 0.004129 -0.001109 -0.000001 3 C 0.003430 0.003141 0.002445 -0.019520 -0.000695 -0.000191 4 C -0.000039 0.001555 -0.068976 0.124576 -0.105936 -0.084388 5 H -0.000013 0.000081 -0.022867 0.001788 0.001309 -0.000002 6 H 0.000003 -0.000018 0.001902 -0.022364 0.001320 -0.001106 7 H -0.000023 -0.000033 -0.000044 0.001284 0.000051 0.002682 8 H -0.001496 -0.000225 0.001593 -0.000079 0.000065 0.000000 9 C -0.041755 -0.034007 0.004428 -0.041361 0.001174 -0.007313 10 H -0.005278 0.001672 0.000015 0.000111 0.000061 -0.000044 11 H 0.001614 -0.003633 -0.000348 0.005496 -0.001029 0.006135 12 C 0.396849 0.383022 -0.036651 0.004113 0.001733 0.000102 13 H 0.466766 -0.023656 -0.000018 0.000014 0.000105 -0.000001 14 H -0.023656 0.446480 0.004203 -0.000577 -0.000359 -0.000022 15 C -0.000018 0.004203 4.434858 -0.080956 0.179349 -0.001230 16 C 0.000014 -0.000577 -0.080956 4.435421 0.179666 0.565360 17 O 0.000105 -0.000359 0.179349 0.179666 8.653170 -0.045225 18 O -0.000001 -0.000022 -0.001230 0.565360 -0.045225 8.156011 19 O -0.000051 0.003913 0.569892 -0.001345 -0.045304 -0.000002 20 C 0.000319 -0.000364 0.000685 0.001404 -0.000042 0.000089 21 H -0.000004 0.000000 0.000004 -0.000049 0.000000 0.000000 22 C -0.001261 0.004140 0.001496 0.000819 -0.000059 0.000003 23 H -0.000014 -0.000024 -0.000055 0.000003 0.000000 0.000000 19 20 21 22 23 1 C -0.084716 -0.041602 0.000156 -0.074617 0.001485 2 C -0.000411 -0.099414 0.002672 0.360315 -0.040734 3 C -0.000005 0.353130 -0.040668 -0.099240 0.002697 4 C 0.003890 -0.071308 0.001478 -0.052743 0.000178 5 H -0.001156 0.000005 -0.000002 -0.009851 0.000443 6 H -0.000001 -0.010594 0.000387 0.000003 -0.000004 7 H 0.000000 -0.033703 -0.001945 0.003013 -0.000032 8 H 0.003126 0.003113 -0.000031 -0.032545 -0.001997 9 C 0.000102 -0.101420 0.001784 0.012563 0.000005 10 H 0.000000 -0.001428 -0.000013 0.000335 -0.000004 11 H -0.000010 0.004225 -0.000025 -0.000341 0.000000 12 C -0.005716 0.012437 0.000003 -0.100478 0.001787 13 H -0.000051 0.000319 -0.000004 -0.001261 -0.000014 14 H 0.003913 -0.000364 0.000000 0.004140 -0.000024 15 C 0.569892 0.000685 0.000004 0.001496 -0.000055 16 C -0.001345 0.001404 -0.000049 0.000819 0.000003 17 O -0.045304 -0.000042 0.000000 -0.000059 0.000000 18 O -0.000002 0.000089 0.000000 0.000003 0.000000 19 O 8.145557 0.000002 0.000000 0.000058 0.000000 20 C 0.000002 5.295286 0.405932 0.503892 -0.032603 21 H 0.000000 0.405932 0.420489 -0.032478 -0.001715 22 C 0.000058 0.503892 -0.032478 5.294006 0.406600 23 H 0.000000 -0.032603 -0.001715 0.406600 0.421093 Mulliken charges: 1 1 C -0.406817 2 C -0.294519 3 C -0.284968 4 C -0.374954 5 H 0.299048 6 H 0.299602 7 H 0.274501 8 H 0.276373 9 C -0.445528 10 H 0.253056 11 H 0.269001 12 C -0.442320 13 H 0.254055 14 H 0.268673 15 C 0.919950 16 C 0.915660 17 O -0.713576 18 O -0.594658 19 O -0.587824 20 C -0.188041 21 H 0.244025 22 C -0.183630 23 H 0.242890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107768 2 C -0.018146 3 C -0.010467 4 C -0.075351 9 C 0.076528 12 C 0.080409 15 C 0.919950 16 C 0.915660 17 O -0.713576 18 O -0.594658 19 O -0.587824 20 C 0.055983 22 C 0.059260 APT charges: 1 1 C -0.488262 2 C -0.457662 3 C -0.461753 4 C -0.480361 5 H 0.624250 6 H 0.615002 7 H 0.599483 8 H 0.570892 9 C -1.014540 10 H 0.602518 11 H 0.398369 12 C -0.988163 13 H 0.600363 14 H 0.395758 15 C -0.126120 16 C -0.084494 17 O -0.530907 18 O 0.192134 19 O 0.231439 20 C -0.789812 21 H 0.698823 22 C -0.798471 23 H 0.691512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135989 2 C 0.113231 3 C 0.137730 4 C 0.134641 9 C -0.013653 12 C 0.007959 15 C -0.126120 16 C -0.084494 17 O -0.530907 18 O 0.192134 19 O 0.231439 20 C -0.090988 22 C -0.106959 Electronic spatial extent (au): = 1740.8728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6088 Y= -0.5153 Z= -1.7104 Tot= 5.8864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3556 YY= -84.3636 ZZ= -70.9152 XY= 0.4001 XZ= 0.3239 YZ= 0.3963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8108 YY= -3.8188 ZZ= 9.6296 XY= 0.4001 XZ= 0.3239 YZ= 0.3963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1561 YYY= -7.6436 ZZZ= 3.1141 XYY= 30.8111 XXY= 6.8036 XXZ= -13.5226 XZZ= -1.1261 YZZ= 0.0449 YYZ= -4.1657 XYZ= 0.2253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.1790 YYYY= -855.3374 ZZZZ= -390.8408 XXXY= -5.4732 XXXZ= -17.5626 YYYX= 6.9280 YYYZ= 3.7109 ZZZX= -6.4883 ZZZY= 0.0602 XXYY= -348.0849 XXZZ= -225.0081 YYZZ= -183.4909 XXYZ= 1.4008 YYXZ= -5.5579 ZZXY= 0.7746 N-N= 8.449267428775D+02 E-N=-3.107065862194D+03 KE= 6.047978883062D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.453 2.822 117.146 -2.855 0.413 69.301 Calling FoFJK, ICntrl= 100147 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 -0.018089820 0.042004842 0.015084823 2 6 0.042013934 -0.000100359 0.001504392 3 6 0.040413621 0.010077695 0.002827361 4 6 -0.003498966 -0.054417909 0.009249146 5 1 0.012358277 -0.002267249 -0.007898456 6 1 0.013637355 0.002578441 -0.007701172 7 1 0.000437947 0.000070102 0.000443465 8 1 -0.004007202 0.001192399 0.003596641 9 6 -0.013229302 -0.000631222 0.011541794 10 1 0.000166957 0.001196026 0.001796709 11 1 -0.004768558 -0.000325529 0.001964978 12 6 -0.012840751 0.001067239 0.011124441 13 1 0.000195715 -0.001315046 0.001238980 14 1 -0.004934433 -0.000493856 0.002491767 15 6 0.014143414 -0.000555720 -0.012607495 16 6 0.013437188 0.000376049 -0.017547695 17 8 -0.000969773 0.000757668 0.000300524 18 8 0.000732002 -0.001353222 0.001479602 19 8 -0.000679013 0.000442659 0.000433903 20 6 -0.034386264 0.043916366 -0.010412783 21 1 -0.001484246 0.000319944 0.000887312 22 6 -0.037087484 -0.042212203 -0.010872531 23 1 -0.001560597 -0.000327115 0.001074294 ------------------------------------------------------------------- Cartesian Forces: Max 0.054417909 RMS 0.015885558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036512502 RMS 0.007620257 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05856 0.00352 0.00807 0.00904 0.01387 Eigenvalues --- 0.01745 0.01895 0.02047 0.02106 0.02570 Eigenvalues --- 0.02708 0.03018 0.03647 0.04292 0.04354 Eigenvalues --- 0.04760 0.05123 0.05323 0.05472 0.05764 Eigenvalues --- 0.06218 0.06298 0.06788 0.07156 0.08221 Eigenvalues --- 0.08832 0.09744 0.09931 0.11722 0.12468 Eigenvalues --- 0.12571 0.13354 0.14192 0.14273 0.16899 Eigenvalues --- 0.18439 0.18643 0.22017 0.23624 0.26220 Eigenvalues --- 0.27168 0.27652 0.28248 0.30272 0.35623 Eigenvalues --- 0.35798 0.36362 0.36615 0.37501 0.38114 Eigenvalues --- 0.38841 0.39734 0.39794 0.39836 0.39867 Eigenvalues --- 0.42289 0.42480 0.43545 0.48636 0.50555 Eigenvalues --- 0.51973 1.01685 1.03191 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.53940 0.51574 -0.15325 0.15131 -0.14524 R2 D38 R24 D57 D62 1 -0.14418 0.13871 0.13807 0.13593 -0.13589 RFO step: Lambda0=1.329375424D-02 Lambda=-2.26984478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.03260783 RMS(Int)= 0.00111919 Iteration 2 RMS(Cart)= 0.00181145 RMS(Int)= 0.00022323 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00022323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 0.01633 0.00000 0.21417 0.21447 3.99392 R2 2.59485 0.03602 0.00000 0.00242 0.00340 2.59825 R3 2.00937 0.00096 0.00000 -0.00102 -0.00102 2.00834 R4 2.79962 0.00040 0.00000 -0.00348 -0.00350 2.79612 R5 2.02952 0.00031 0.00000 -0.00028 -0.00028 2.02923 R6 2.87022 0.00659 0.00000 -0.00139 -0.00159 2.86862 R7 2.58908 0.03367 0.00000 0.00193 0.00168 2.59076 R8 3.88022 0.01281 0.00000 0.20256 0.20289 4.08311 R9 2.02951 -0.00006 0.00000 -0.00022 -0.00022 2.02929 R10 2.87007 0.00658 0.00000 -0.00271 -0.00285 2.86722 R11 2.58895 0.03406 0.00000 0.00118 0.00089 2.58985 R12 2.00932 0.00024 0.00000 -0.00171 -0.00171 2.00761 R13 2.79940 -0.00077 0.00000 -0.00709 -0.00709 2.79231 R14 2.04994 0.00071 0.00000 0.00072 0.00072 2.05066 R15 2.03900 -0.00351 0.00000 -0.00087 -0.00087 2.03813 R16 2.94573 -0.00475 0.00000 -0.00131 -0.00175 2.94397 R17 2.04993 0.00028 0.00000 0.00042 0.00042 2.05035 R18 2.03898 -0.00381 0.00000 -0.00130 -0.00130 2.03767 R19 2.63706 0.00174 0.00000 -0.00042 -0.00041 2.63665 R20 2.25098 0.00029 0.00000 0.00076 0.00076 2.25174 R21 2.63720 0.00304 0.00000 0.00286 0.00288 2.64009 R22 2.25097 0.00182 0.00000 0.00102 0.00102 2.25199 R23 2.02795 -0.00001 0.00000 0.00012 0.00012 2.02807 R24 2.64101 -0.03651 0.00000 -0.00693 -0.00748 2.63353 R25 2.02797 -0.00011 0.00000 0.00004 0.00004 2.02801 A1 1.87495 -0.00219 0.00000 -0.00426 -0.00366 1.87129 A2 1.57995 0.00003 0.00000 -0.00609 -0.00635 1.57360 A3 1.68085 0.01378 0.00000 -0.00669 -0.00691 1.67394 A4 2.20940 0.00211 0.00000 0.00582 0.00575 2.21516 A5 1.88498 -0.00494 0.00000 -0.00043 -0.00055 1.88443 A6 2.08952 -0.00212 0.00000 0.00264 0.00262 2.09214 A7 1.71359 -0.00323 0.00000 -0.01336 -0.01296 1.70063 A8 1.72152 0.01417 0.00000 -0.00062 -0.00085 1.72067 A9 1.64387 0.00083 0.00000 -0.00134 -0.00157 1.64230 A10 2.02430 -0.00062 0.00000 0.00093 0.00070 2.02500 A11 2.09553 -0.00028 0.00000 0.00224 0.00199 2.09752 A12 2.08734 -0.00391 0.00000 0.00313 0.00350 2.09084 A13 1.78611 -0.00892 0.00000 -0.03249 -0.03207 1.75403 A14 1.68775 0.01662 0.00000 0.00781 0.00753 1.69527 A15 1.60494 0.00372 0.00000 0.00799 0.00775 1.61269 A16 2.02423 -0.00026 0.00000 0.00078 0.00054 2.02477 A17 2.09556 0.00058 0.00000 0.00283 0.00261 2.09817 A18 2.08768 -0.00506 0.00000 0.00329 0.00362 2.09130 A19 1.94657 -0.01209 0.00000 -0.03342 -0.03277 1.91380 A20 2.20967 0.00220 0.00000 0.00651 0.00625 2.21592 A21 1.88514 -0.00351 0.00000 0.00164 0.00145 1.88659 A22 1.53368 0.00492 0.00000 0.00480 0.00463 1.53831 A23 1.65464 0.01657 0.00000 0.00116 0.00077 1.65541 A24 2.08986 -0.00270 0.00000 0.00500 0.00495 2.09480 A25 1.84978 0.00156 0.00000 -0.00249 -0.00243 1.84735 A26 1.94451 0.00077 0.00000 0.00043 0.00050 1.94502 A27 1.96498 -0.00106 0.00000 0.00165 0.00143 1.96641 A28 1.85440 -0.00126 0.00000 -0.00147 -0.00151 1.85289 A29 1.89412 0.00050 0.00000 -0.00243 -0.00218 1.89194 A30 1.94909 -0.00043 0.00000 0.00364 0.00353 1.95261 A31 1.96514 -0.00129 0.00000 0.00129 0.00101 1.96615 A32 1.84974 0.00059 0.00000 -0.00288 -0.00281 1.84693 A33 1.94443 0.00231 0.00000 0.00272 0.00282 1.94725 A34 1.89405 0.00139 0.00000 -0.00161 -0.00135 1.89270 A35 1.94908 -0.00166 0.00000 0.00145 0.00136 1.95043 A36 1.85443 -0.00122 0.00000 -0.00154 -0.00158 1.85285 A37 1.86171 0.00130 0.00000 -0.00022 -0.00014 1.86157 A38 2.28812 -0.00107 0.00000 0.00028 0.00024 2.28836 A39 2.13318 -0.00021 0.00000 -0.00009 -0.00013 2.13305 A40 1.86168 0.00064 0.00000 -0.00053 -0.00044 1.86124 A41 2.28822 0.00067 0.00000 0.00300 0.00295 2.29117 A42 2.13311 -0.00132 0.00000 -0.00252 -0.00257 2.13054 A43 1.92328 0.00629 0.00000 0.00025 0.00034 1.92363 A44 2.09584 0.00051 0.00000 -0.00146 -0.00133 2.09451 A45 2.07682 0.00035 0.00000 0.00325 0.00299 2.07982 A46 2.08348 -0.00074 0.00000 -0.00153 -0.00146 2.08202 A47 2.07678 -0.00133 0.00000 0.00131 0.00108 2.07785 A48 2.09580 0.00152 0.00000 -0.00092 -0.00080 2.09500 A49 2.08355 -0.00026 0.00000 -0.00141 -0.00136 2.08219 D1 -3.12511 -0.00167 0.00000 -0.00261 -0.00263 -3.12774 D2 1.09851 -0.00368 0.00000 -0.00010 0.00001 1.09852 D3 -1.00979 -0.00234 0.00000 -0.00291 -0.00309 -1.01288 D4 -0.87578 0.00004 0.00000 0.00006 0.00005 -0.87573 D5 -2.93534 -0.00196 0.00000 0.00256 0.00269 -2.93265 D6 1.23954 -0.00063 0.00000 -0.00024 -0.00041 1.23913 D7 1.21841 -0.00106 0.00000 0.00141 0.00141 1.21982 D8 -0.84115 -0.00307 0.00000 0.00392 0.00405 -0.83710 D9 -2.94945 -0.00173 0.00000 0.00111 0.00095 -2.94850 D10 0.00023 0.00052 0.00000 0.00235 0.00229 0.00252 D11 1.81685 -0.00184 0.00000 -0.01606 -0.01600 1.80085 D12 -1.79538 -0.01182 0.00000 0.01439 0.01442 -1.78096 D13 -1.81806 0.00125 0.00000 0.01118 0.01103 -1.80703 D14 -0.00144 -0.00112 0.00000 -0.00724 -0.00726 -0.00870 D15 2.66951 -0.01109 0.00000 0.02321 0.02316 2.69267 D16 1.79595 0.01317 0.00000 -0.00706 -0.00715 1.78880 D17 -2.67061 0.01080 0.00000 -0.02547 -0.02544 -2.69605 D18 0.00034 0.00083 0.00000 0.00497 0.00498 0.00532 D19 1.86023 0.00035 0.00000 -0.00829 -0.00781 1.85243 D20 -1.26095 -0.00061 0.00000 -0.00683 -0.00643 -1.26738 D21 -0.07104 -0.00146 0.00000 -0.00099 -0.00107 -0.07210 D22 3.09097 -0.00242 0.00000 0.00047 0.00031 3.09128 D23 -2.77840 0.00806 0.00000 -0.01885 -0.01882 -2.79722 D24 0.38360 0.00710 0.00000 -0.01739 -0.01744 0.36616 D25 -1.16921 0.00153 0.00000 -0.01115 -0.01067 -1.17988 D26 3.04585 0.00018 0.00000 -0.00810 -0.00781 3.03803 D27 1.03613 0.00014 0.00000 -0.00600 -0.00575 1.03038 D28 -2.97636 -0.00222 0.00000 0.00423 0.00444 -2.97192 D29 1.23870 -0.00357 0.00000 0.00728 0.00729 1.24599 D30 -0.77101 -0.00361 0.00000 0.00939 0.00936 -0.76166 D31 0.57362 0.01007 0.00000 -0.01232 -0.01214 0.56147 D32 -1.49451 0.00871 0.00000 -0.00926 -0.00929 -1.50380 D33 2.77896 0.00867 0.00000 -0.00716 -0.00723 2.77174 D34 1.17752 0.00492 0.00000 0.00978 0.00926 1.18679 D35 -1.71481 0.00526 0.00000 0.01461 0.01433 -1.70048 D36 2.95708 0.00158 0.00000 -0.00625 -0.00650 2.95058 D37 0.06474 0.00192 0.00000 -0.00142 -0.00143 0.06332 D38 -0.60969 -0.01134 0.00000 0.01068 0.01050 -0.59919 D39 2.78116 -0.01101 0.00000 0.01551 0.01557 2.79673 D40 3.12451 0.00075 0.00000 -0.00093 -0.00094 3.12357 D41 0.87626 -0.00077 0.00000 -0.00142 -0.00147 0.87480 D42 -1.21241 0.00148 0.00000 -0.00681 -0.00679 -1.21920 D43 -1.09043 0.00342 0.00000 -0.00587 -0.00607 -1.09649 D44 2.94451 0.00190 0.00000 -0.00636 -0.00659 2.93792 D45 0.85584 0.00415 0.00000 -0.01174 -0.01192 0.84392 D46 1.00614 0.00066 0.00000 -0.00045 -0.00027 1.00586 D47 -1.24211 -0.00086 0.00000 -0.00094 -0.00080 -1.24291 D48 2.95240 0.00140 0.00000 -0.00632 -0.00613 2.94627 D49 -3.11044 0.00351 0.00000 0.02325 0.02297 -3.08747 D50 -1.10070 0.00329 0.00000 0.02031 0.02006 -1.08064 D51 1.10460 0.00250 0.00000 0.02685 0.02635 1.13096 D52 -1.23856 0.00230 0.00000 -0.00949 -0.00951 -1.24807 D53 0.77118 0.00208 0.00000 -0.01243 -0.01241 0.75876 D54 2.97648 0.00129 0.00000 -0.00589 -0.00612 2.97036 D55 1.49543 -0.00963 0.00000 0.00879 0.00882 1.50425 D56 -2.77802 -0.00985 0.00000 0.00585 0.00592 -2.77210 D57 -0.57271 -0.01064 0.00000 0.01240 0.01221 -0.56051 D58 1.77649 -0.00902 0.00000 -0.02827 -0.02799 1.74850 D59 -1.11589 -0.00941 0.00000 -0.02922 -0.02870 -1.14460 D60 -0.06437 -0.00095 0.00000 0.00438 0.00437 -0.05999 D61 -2.95675 -0.00134 0.00000 0.00343 0.00366 -2.95309 D62 -2.78158 0.01174 0.00000 -0.01419 -0.01427 -2.79584 D63 0.60923 0.01136 0.00000 -0.01514 -0.01498 0.59425 D64 0.07048 0.00005 0.00000 -0.00732 -0.00723 0.06324 D65 -3.09124 -0.00061 0.00000 -0.01062 -0.01047 -3.10170 D66 -1.92780 0.00738 0.00000 0.02788 0.02744 -1.90037 D67 1.19367 0.00672 0.00000 0.02458 0.02420 1.21787 D68 2.77945 -0.00754 0.00000 0.02123 0.02120 2.80066 D69 -0.38226 -0.00820 0.00000 0.01793 0.01796 -0.36429 D70 -0.00055 0.00080 0.00000 0.00111 0.00112 0.00056 D71 2.04141 0.00166 0.00000 -0.00271 -0.00261 2.03880 D72 -2.20340 0.00006 0.00000 -0.00474 -0.00459 -2.20800 D73 -2.04252 -0.00082 0.00000 0.00475 0.00465 -2.03786 D74 -0.00055 0.00003 0.00000 0.00093 0.00093 0.00037 D75 2.03782 -0.00156 0.00000 -0.00110 -0.00106 2.03677 D76 2.20229 0.00065 0.00000 0.00594 0.00580 2.20809 D77 -2.03893 0.00151 0.00000 0.00213 0.00208 -2.03686 D78 -0.00056 -0.00009 0.00000 0.00009 0.00009 -0.00046 D79 0.11788 0.00222 0.00000 -0.00380 -0.00365 0.11423 D80 -3.04189 0.00306 0.00000 -0.00509 -0.00487 -3.04676 D81 -0.11768 -0.00169 0.00000 0.00676 0.00661 -0.11107 D82 3.04183 -0.00113 0.00000 0.00963 0.00941 3.05124 D83 0.00019 0.00000 0.00000 0.00338 0.00337 0.00356 D84 2.89430 -0.00008 0.00000 -0.00135 -0.00158 2.89272 D85 -2.89399 -0.00057 0.00000 0.00243 0.00266 -2.89133 D86 0.00012 -0.00064 0.00000 -0.00229 -0.00230 -0.00217 Item Value Threshold Converged? Maximum Force 0.036513 0.000450 NO RMS Force 0.007620 0.000300 NO Maximum Displacement 0.123905 0.001800 NO RMS Displacement 0.034134 0.001200 NO Predicted change in Energy=-3.892702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759613 0.259473 0.033267 2 6 0 -2.410284 0.869085 1.203955 3 6 0 -2.406489 -1.858141 1.199788 4 6 0 -0.749610 -1.115417 0.028598 5 1 0 -1.078289 0.898240 -0.754071 6 1 0 -1.065548 -1.753865 -0.759576 7 1 0 -2.270253 -2.916802 1.082146 8 1 0 -2.277841 1.928596 1.089974 9 6 0 -1.972031 -1.275288 2.531564 10 1 0 -2.701086 -1.619823 3.257751 11 1 0 -1.021807 -1.676731 2.846437 12 6 0 -1.973623 0.282592 2.534259 13 1 0 -2.702816 0.623848 3.261612 14 1 0 -1.023748 0.682613 2.851164 15 6 0 0.278326 0.720311 0.981767 16 6 0 0.287800 -1.570017 0.977547 17 8 0 0.807660 -0.422685 1.581854 18 8 0 0.665451 -2.663097 1.265130 19 8 0 0.647477 1.816652 1.267416 20 6 0 -3.323992 -1.191127 0.430686 21 1 0 -3.869700 -1.715998 -0.329900 22 6 0 -3.328009 0.202466 0.433917 23 1 0 -3.875022 0.727860 -0.325323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113493 0.000000 3 C 2.925280 2.727232 0.000000 4 C 1.374935 2.842103 2.160688 0.000000 5 H 1.062769 2.368317 3.630333 2.185273 0.000000 6 H 2.185343 3.541699 2.376573 1.062380 2.652141 7 H 3.670273 3.790433 1.073854 2.582113 4.398524 8 H 2.491508 1.073823 3.790513 3.567635 2.429210 9 C 3.172844 2.559872 1.517268 2.790110 4.039604 10 H 4.206943 3.239955 2.092558 3.806588 5.006878 11 H 3.425137 3.332686 2.159099 2.886067 4.426887 12 C 2.780165 1.518010 2.559478 3.119451 3.463201 13 H 3.785633 2.092766 3.240247 4.158418 4.340517 14 H 2.861706 2.161146 3.330833 3.357819 3.612090 15 C 1.479642 2.701874 3.728831 2.309779 2.210248 16 C 2.309930 3.644192 2.718749 1.477628 3.310135 17 O 2.306471 3.488071 3.540800 2.305986 3.279968 18 O 3.477026 4.684036 3.176324 2.434485 4.449823 19 O 2.434714 3.201846 4.778639 3.476141 2.812145 20 C 2.972914 2.382704 1.370488 2.606693 3.288204 21 H 3.702299 3.341445 2.121588 3.197528 3.847874 22 C 2.600082 1.370969 2.383666 2.923909 2.637548 23 H 3.170764 2.122285 3.342148 3.645700 2.834532 6 7 8 9 10 6 H 0.000000 7 H 2.489111 0.000000 8 H 4.295463 4.845410 0.000000 9 C 3.447079 2.210050 3.526552 0.000000 10 H 4.339570 2.569247 4.179673 1.085161 0.000000 11 H 3.607103 2.491810 4.202519 1.078530 1.729855 12 C 3.977575 3.526010 2.210845 1.557883 2.161441 13 H 4.950163 4.180118 2.568848 2.161882 2.243675 14 H 4.356101 4.199880 2.495398 2.198809 2.877497 15 C 3.310561 4.442287 2.829426 3.383547 4.419641 16 C 2.209739 2.892819 4.339982 2.758382 3.759688 17 O 3.280738 3.992978 3.910343 3.058686 4.068547 18 O 2.814692 2.952322 5.456857 3.238237 4.048769 19 O 4.448791 5.563548 2.932832 4.244995 5.194581 20 C 2.614185 2.124316 3.355855 2.499714 2.926446 21 H 2.837133 2.448272 4.222928 3.461698 3.774407 22 C 3.220308 3.356916 2.124332 2.902164 3.418744 23 H 3.773682 4.223720 2.448636 3.974391 4.441639 11 12 13 14 15 11 H 0.000000 12 C 2.200536 0.000000 13 H 2.879380 1.084998 0.000000 14 H 2.359350 1.078290 1.729506 0.000000 15 C 3.303506 2.770037 3.754225 2.278478 0.000000 16 C 2.284559 3.312031 4.355891 3.210132 2.290351 17 O 2.553185 3.023248 4.029921 2.487346 1.395255 18 O 2.514019 4.153611 5.112257 4.069727 3.417251 19 O 4.181333 3.290653 4.077262 2.566573 1.191568 20 C 3.372198 2.901786 3.419669 3.828934 4.115091 21 H 4.266282 3.974025 4.442461 4.896116 4.986200 22 C 3.830170 2.500443 2.926480 3.373906 3.684285 23 H 4.897240 3.462772 3.775048 4.268710 4.354175 16 17 18 19 20 16 C 0.000000 17 O 1.397073 0.000000 18 O 1.191700 2.267154 0.000000 19 O 3.418029 2.266972 4.479786 0.000000 20 C 3.672554 4.357320 4.333433 5.051675 0.000000 21 H 4.360681 5.215857 4.899868 5.952808 1.073209 22 C 4.063411 4.337318 4.984986 4.370905 1.393603 23 H 4.930192 5.185421 5.885917 4.916837 2.134876 21 22 23 21 H 0.000000 22 C 2.134795 0.000000 23 H 2.443867 1.073176 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.325663 -0.707996 -1.117136 2 6 0 1.209943 -1.415600 0.150958 3 6 0 1.401731 1.304666 0.116787 4 6 0 -0.236892 0.663921 -1.137380 5 1 0 -0.010574 -1.379412 -1.878317 6 1 0 0.166998 1.266544 -1.913504 7 1 0 1.348375 2.368451 -0.019877 8 1 0 1.008448 -2.464633 0.041305 9 6 0 0.853775 0.773995 1.428364 10 1 0 1.564425 1.076753 2.190523 11 1 0 -0.081187 1.246451 1.684995 12 6 0 0.743629 -0.779863 1.448165 13 1 0 1.405232 -1.161087 2.218989 14 1 0 -0.248503 -1.106760 1.715601 15 6 0 -1.444726 -1.079893 -0.223417 16 6 0 -1.289884 1.205024 -0.253187 17 8 0 -1.923157 0.106573 0.333485 18 8 0 -1.603574 2.326294 0.000783 19 8 0 -1.906662 -2.142922 0.053020 20 6 0 2.310163 0.562888 -0.592264 21 1 0 2.933224 1.036352 -1.326706 22 6 0 2.214170 -0.827279 -0.573586 23 1 0 2.763230 -1.401391 -1.295137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153254 0.9604550 0.7163187 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.3549475842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.49D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.003392 -0.013780 -0.014519 Ang= -2.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600516680 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0016 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 -0.010268519 0.017539151 0.007802989 2 6 0.020939947 -0.000264893 -0.000523996 3 6 0.020179347 0.005961923 0.000030916 4 6 -0.002864999 -0.024349876 0.004596703 5 1 0.006765057 -0.001281401 -0.004575095 6 1 0.007346909 0.001359554 -0.004501611 7 1 0.000091870 0.000031559 0.000075236 8 1 -0.002436069 0.000717233 0.001994958 9 6 -0.007634120 -0.000756816 0.006244463 10 1 0.000178394 0.000585241 0.000918545 11 1 -0.002141962 -0.000162247 0.000905693 12 6 -0.007510296 0.000807615 0.005935614 13 1 0.000143427 -0.000746835 0.000672860 14 1 -0.002237124 -0.000102299 0.001143215 15 6 0.007993373 -0.000194792 -0.006196080 16 6 0.007924897 0.000242305 -0.008243067 17 8 -0.000621514 0.000282870 0.000243834 18 8 0.000203207 -0.000372779 0.000522567 19 8 -0.000471912 0.000025409 0.000131166 20 6 -0.016474310 0.018066089 -0.004174299 21 1 -0.000756256 -0.000048763 0.000570460 22 6 -0.017477856 -0.017415910 -0.004316474 23 1 -0.000871489 0.000077662 0.000741402 ------------------------------------------------------------------- Cartesian Forces: Max 0.024349876 RMS 0.007436687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015924235 RMS 0.003614147 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05767 0.00352 0.00806 0.00904 0.01389 Eigenvalues --- 0.01746 0.01895 0.02047 0.02106 0.02569 Eigenvalues --- 0.02706 0.03018 0.03643 0.04292 0.04354 Eigenvalues --- 0.04760 0.05120 0.05319 0.05472 0.05762 Eigenvalues --- 0.06214 0.06294 0.06771 0.07081 0.08204 Eigenvalues --- 0.08832 0.09739 0.09842 0.11557 0.12459 Eigenvalues --- 0.12538 0.13335 0.14190 0.14268 0.16898 Eigenvalues --- 0.18442 0.18556 0.22013 0.23532 0.26227 Eigenvalues --- 0.27157 0.27650 0.28247 0.30273 0.35524 Eigenvalues --- 0.35794 0.36322 0.36615 0.37468 0.38036 Eigenvalues --- 0.38841 0.39734 0.39794 0.39836 0.39866 Eigenvalues --- 0.42289 0.42480 0.42618 0.48633 0.50549 Eigenvalues --- 0.51945 1.01685 1.03189 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R2 1 -0.55193 -0.53623 0.14460 -0.14334 0.14310 R24 D63 D38 D39 D62 1 -0.14099 0.13864 -0.13422 -0.12973 0.12971 RFO step: Lambda0=2.947197481D-03 Lambda=-6.56385062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03512623 RMS(Int)= 0.00090687 Iteration 2 RMS(Cart)= 0.00146734 RMS(Int)= 0.00016359 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00016359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99392 0.00911 0.00000 0.21177 0.21198 4.20590 R2 2.59825 0.01592 0.00000 -0.00505 -0.00439 2.59386 R3 2.00834 0.00059 0.00000 -0.00002 -0.00002 2.00833 R4 2.79612 0.00078 0.00000 0.00048 0.00047 2.79659 R5 2.02923 0.00020 0.00000 -0.00004 -0.00004 2.02919 R6 2.86862 0.00321 0.00000 -0.00028 -0.00045 2.86818 R7 2.59076 0.01483 0.00000 -0.00434 -0.00454 2.58622 R8 4.08311 0.00705 0.00000 0.17878 0.17899 4.26210 R9 2.02929 -0.00003 0.00000 -0.00002 -0.00002 2.02927 R10 2.86722 0.00339 0.00000 -0.00036 -0.00042 2.86680 R11 2.58985 0.01507 0.00000 -0.00433 -0.00452 2.58532 R12 2.00761 0.00034 0.00000 0.00013 0.00013 2.00774 R13 2.79231 0.00037 0.00000 0.00083 0.00081 2.79312 R14 2.05066 0.00031 0.00000 -0.00019 -0.00019 2.05046 R15 2.03813 -0.00156 0.00000 0.00019 0.00019 2.03832 R16 2.94397 -0.00214 0.00000 0.00138 0.00109 2.94506 R17 2.05035 0.00012 0.00000 -0.00014 -0.00014 2.05020 R18 2.03767 -0.00167 0.00000 0.00026 0.00026 2.03793 R19 2.63665 0.00061 0.00000 -0.00033 -0.00029 2.63636 R20 2.25174 -0.00009 0.00000 -0.00005 -0.00005 2.25169 R21 2.64009 0.00111 0.00000 -0.00005 -0.00002 2.64006 R22 2.25199 0.00053 0.00000 -0.00015 -0.00015 2.25183 R23 2.02807 0.00000 0.00000 0.00000 0.00000 2.02807 R24 2.63353 -0.01556 0.00000 0.00572 0.00531 2.63884 R25 2.02801 -0.00004 0.00000 0.00003 0.00003 2.02804 A1 1.87129 -0.00056 0.00000 0.00029 0.00073 1.87202 A2 1.57360 0.00003 0.00000 0.00318 0.00296 1.57656 A3 1.67394 0.00675 0.00000 -0.00613 -0.00625 1.66768 A4 2.21516 0.00085 0.00000 0.00001 0.00002 2.21518 A5 1.88443 -0.00243 0.00000 0.00083 0.00072 1.88515 A6 2.09214 -0.00098 0.00000 -0.00004 0.00002 2.09216 A7 1.70063 -0.00108 0.00000 -0.00272 -0.00243 1.69820 A8 1.72067 0.00704 0.00000 -0.00071 -0.00089 1.71979 A9 1.64230 0.00022 0.00000 0.00155 0.00140 1.64370 A10 2.02500 -0.00030 0.00000 0.00067 0.00056 2.02556 A11 2.09752 -0.00031 0.00000 0.00066 0.00051 2.09803 A12 2.09084 -0.00181 0.00000 -0.00062 -0.00035 2.09049 A13 1.75403 -0.00437 0.00000 -0.03080 -0.03048 1.72355 A14 1.69527 0.00841 0.00000 0.01130 0.01107 1.70634 A15 1.61269 0.00191 0.00000 0.01689 0.01671 1.62940 A16 2.02477 -0.00005 0.00000 0.00100 0.00090 2.02567 A17 2.09817 0.00011 0.00000 0.00038 0.00033 2.09851 A18 2.09130 -0.00241 0.00000 -0.00049 -0.00032 2.09098 A19 1.91380 -0.00571 0.00000 -0.03018 -0.02971 1.88409 A20 2.21592 0.00093 0.00000 0.00064 0.00071 2.21663 A21 1.88659 -0.00166 0.00000 0.00019 0.00012 1.88671 A22 1.53831 0.00257 0.00000 0.01780 0.01763 1.55594 A23 1.65541 0.00816 0.00000 0.00578 0.00548 1.66088 A24 2.09480 -0.00129 0.00000 0.00185 0.00180 2.09661 A25 1.84735 0.00087 0.00000 -0.00011 -0.00008 1.84727 A26 1.94502 0.00033 0.00000 -0.00031 -0.00027 1.94475 A27 1.96641 -0.00057 0.00000 0.00011 0.00002 1.96643 A28 1.85289 -0.00062 0.00000 0.00029 0.00027 1.85316 A29 1.89194 0.00046 0.00000 0.00004 0.00020 1.89214 A30 1.95261 -0.00039 0.00000 0.00000 -0.00010 1.95251 A31 1.96615 -0.00074 0.00000 0.00055 0.00035 1.96650 A32 1.84693 0.00042 0.00000 -0.00042 -0.00037 1.84656 A33 1.94725 0.00106 0.00000 -0.00006 0.00002 1.94727 A34 1.89270 0.00088 0.00000 -0.00039 -0.00021 1.89249 A35 1.95043 -0.00093 0.00000 -0.00005 -0.00011 1.95033 A36 1.85285 -0.00061 0.00000 0.00031 0.00028 1.85313 A37 1.86157 0.00085 0.00000 -0.00020 -0.00015 1.86141 A38 2.28836 -0.00071 0.00000 -0.00013 -0.00015 2.28821 A39 2.13305 -0.00012 0.00000 0.00031 0.00028 2.13334 A40 1.86124 0.00046 0.00000 0.00009 0.00012 1.86137 A41 2.29117 0.00012 0.00000 -0.00018 -0.00020 2.29097 A42 2.13054 -0.00058 0.00000 0.00007 0.00005 2.13060 A43 1.92363 0.00265 0.00000 -0.00106 -0.00098 1.92265 A44 2.09451 0.00019 0.00000 0.00012 0.00018 2.09469 A45 2.07982 -0.00010 0.00000 0.00036 0.00025 2.08007 A46 2.08202 -0.00007 0.00000 -0.00024 -0.00022 2.08180 A47 2.07785 -0.00079 0.00000 0.00025 0.00012 2.07798 A48 2.09500 0.00062 0.00000 -0.00019 -0.00012 2.09488 A49 2.08219 0.00010 0.00000 -0.00031 -0.00030 2.08190 D1 -3.12774 -0.00082 0.00000 -0.00321 -0.00326 -3.13100 D2 1.09852 -0.00185 0.00000 -0.00309 -0.00306 1.09546 D3 -1.01288 -0.00127 0.00000 -0.00268 -0.00286 -1.01574 D4 -0.87573 -0.00003 0.00000 -0.00186 -0.00186 -0.87759 D5 -2.93265 -0.00106 0.00000 -0.00174 -0.00166 -2.93431 D6 1.23913 -0.00048 0.00000 -0.00132 -0.00146 1.23768 D7 1.21982 -0.00059 0.00000 -0.00190 -0.00188 1.21794 D8 -0.83710 -0.00162 0.00000 -0.00178 -0.00169 -0.83879 D9 -2.94850 -0.00104 0.00000 -0.00136 -0.00148 -2.94998 D10 0.00252 0.00027 0.00000 0.00406 0.00398 0.00650 D11 1.80085 -0.00062 0.00000 0.00287 0.00298 1.80383 D12 -1.78096 -0.00596 0.00000 0.00981 0.00981 -1.77115 D13 -1.80703 0.00027 0.00000 -0.00048 -0.00064 -1.80767 D14 -0.00870 -0.00061 0.00000 -0.00166 -0.00164 -0.01034 D15 2.69267 -0.00595 0.00000 0.00528 0.00519 2.69786 D16 1.78880 0.00666 0.00000 -0.00237 -0.00246 1.78635 D17 -2.69605 0.00578 0.00000 -0.00355 -0.00346 -2.69951 D18 0.00532 0.00044 0.00000 0.00339 0.00338 0.00869 D19 1.85243 0.00051 0.00000 -0.00526 -0.00491 1.84752 D20 -1.26738 -0.00002 0.00000 -0.00418 -0.00389 -1.27127 D21 -0.07210 -0.00092 0.00000 -0.00341 -0.00346 -0.07557 D22 3.09128 -0.00145 0.00000 -0.00233 -0.00245 3.08883 D23 -2.79722 0.00434 0.00000 -0.00514 -0.00511 -2.80233 D24 0.36616 0.00380 0.00000 -0.00406 -0.00409 0.36207 D25 -1.17988 0.00138 0.00000 -0.00278 -0.00243 -1.18231 D26 3.03803 0.00045 0.00000 -0.00235 -0.00214 3.03589 D27 1.03038 0.00040 0.00000 -0.00245 -0.00227 1.02811 D28 -2.97192 -0.00106 0.00000 0.00053 0.00068 -2.97124 D29 1.24599 -0.00199 0.00000 0.00097 0.00097 1.24696 D30 -0.76166 -0.00204 0.00000 0.00087 0.00084 -0.76082 D31 0.56147 0.00546 0.00000 -0.00153 -0.00140 0.56007 D32 -1.50380 0.00453 0.00000 -0.00110 -0.00111 -1.50491 D33 2.77174 0.00448 0.00000 -0.00120 -0.00124 2.77049 D34 1.18679 0.00190 0.00000 -0.00068 -0.00108 1.18571 D35 -1.70048 0.00222 0.00000 0.00048 0.00026 -1.70022 D36 2.95058 0.00071 0.00000 -0.00280 -0.00298 2.94761 D37 0.06332 0.00103 0.00000 -0.00164 -0.00164 0.06168 D38 -0.59919 -0.00611 0.00000 -0.00066 -0.00081 -0.60000 D39 2.79673 -0.00578 0.00000 0.00050 0.00053 2.79726 D40 3.12357 0.00036 0.00000 -0.00387 -0.00391 3.11967 D41 0.87480 -0.00036 0.00000 -0.00485 -0.00480 0.87000 D42 -1.21920 0.00064 0.00000 -0.00819 -0.00828 -1.22748 D43 -1.09649 0.00159 0.00000 -0.00712 -0.00735 -1.10384 D44 2.93792 0.00087 0.00000 -0.00810 -0.00824 2.92967 D45 0.84392 0.00187 0.00000 -0.01144 -0.01172 0.83219 D46 1.00586 0.00049 0.00000 -0.00337 -0.00314 1.00272 D47 -1.24291 -0.00022 0.00000 -0.00435 -0.00403 -1.24694 D48 2.94627 0.00077 0.00000 -0.00768 -0.00751 2.93876 D49 -3.08747 0.00173 0.00000 0.02541 0.02520 -3.06227 D50 -1.08064 0.00165 0.00000 0.02553 0.02534 -1.05530 D51 1.13096 0.00093 0.00000 0.02537 0.02500 1.15595 D52 -1.24807 0.00127 0.00000 -0.00345 -0.00346 -1.25152 D53 0.75876 0.00119 0.00000 -0.00332 -0.00332 0.75545 D54 2.97036 0.00047 0.00000 -0.00349 -0.00366 2.96670 D55 1.50425 -0.00501 0.00000 -0.00094 -0.00090 1.50335 D56 -2.77210 -0.00509 0.00000 -0.00081 -0.00076 -2.77286 D57 -0.56051 -0.00581 0.00000 -0.00097 -0.00111 -0.56161 D58 1.74850 -0.00441 0.00000 -0.02313 -0.02291 1.72559 D59 -1.14460 -0.00444 0.00000 -0.02421 -0.02380 -1.16840 D60 -0.05999 -0.00048 0.00000 0.00260 0.00258 -0.05741 D61 -2.95309 -0.00051 0.00000 0.00152 0.00168 -2.95141 D62 -2.79584 0.00614 0.00000 -0.00014 -0.00020 -2.79604 D63 0.59425 0.00611 0.00000 -0.00123 -0.00110 0.59315 D64 0.06324 0.00018 0.00000 -0.00217 -0.00211 0.06113 D65 -3.10170 -0.00009 0.00000 -0.00307 -0.00297 -3.10468 D66 -1.90037 0.00352 0.00000 0.02802 0.02770 -1.87267 D67 1.21787 0.00326 0.00000 0.02712 0.02684 1.24471 D68 2.80066 -0.00406 0.00000 0.00388 0.00388 2.80454 D69 -0.36429 -0.00432 0.00000 0.00298 0.00302 -0.36127 D70 0.00056 0.00041 0.00000 0.00213 0.00214 0.00271 D71 2.03880 0.00106 0.00000 0.00169 0.00177 2.04056 D72 -2.20800 0.00033 0.00000 0.00180 0.00191 -2.20608 D73 -2.03786 -0.00063 0.00000 0.00217 0.00210 -2.03576 D74 0.00037 0.00002 0.00000 0.00174 0.00173 0.00210 D75 2.03677 -0.00071 0.00000 0.00184 0.00187 2.03864 D76 2.20809 0.00008 0.00000 0.00180 0.00171 2.20980 D77 -2.03686 0.00073 0.00000 0.00136 0.00133 -2.03553 D78 -0.00046 -0.00001 0.00000 0.00147 0.00148 0.00101 D79 0.11423 0.00136 0.00000 0.00193 0.00203 0.11626 D80 -3.04676 0.00182 0.00000 0.00096 0.00112 -3.04565 D81 -0.11107 -0.00105 0.00000 0.00007 -0.00004 -0.11111 D82 3.05124 -0.00083 0.00000 0.00087 0.00073 3.05197 D83 0.00356 -0.00002 0.00000 0.00214 0.00212 0.00568 D84 2.89272 -0.00026 0.00000 0.00101 0.00082 2.89353 D85 -2.89133 -0.00009 0.00000 0.00102 0.00117 -2.89016 D86 -0.00217 -0.00033 0.00000 -0.00012 -0.00013 -0.00231 Item Value Threshold Converged? Maximum Force 0.015924 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.134374 0.001800 NO RMS Displacement 0.036259 0.001200 NO Predicted change in Energy=-1.859284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705628 0.246530 -0.002814 2 6 0 -2.449495 0.876331 1.228392 3 6 0 -2.435734 -1.851756 1.214991 4 6 0 -0.686383 -1.125929 -0.009675 5 1 0 -1.023874 0.884483 -0.790974 6 1 0 -0.994441 -1.765815 -0.799891 7 1 0 -2.293530 -2.909057 1.092405 8 1 0 -2.319291 1.936395 1.117191 9 6 0 -2.006447 -1.271800 2.549451 10 1 0 -2.736392 -1.620581 3.272558 11 1 0 -1.055755 -1.671625 2.865311 12 6 0 -2.012139 0.286631 2.556779 13 1 0 -2.742890 0.623568 3.284467 14 1 0 -1.063400 0.688147 2.875661 15 6 0 0.321684 0.713783 0.954464 16 6 0 0.343649 -1.575542 0.950288 17 8 0 0.851189 -0.425818 1.560467 18 8 0 0.723275 -2.666784 1.241890 19 8 0 0.682026 1.812383 1.242559 20 6 0 -3.352319 -1.186378 0.447641 21 1 0 -3.894570 -1.710251 -0.316098 22 6 0 -3.362308 0.209971 0.456566 23 1 0 -3.910276 0.735860 -0.301668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225666 0.000000 3 C 2.979785 2.728155 0.000000 4 C 1.372611 2.941159 2.255406 0.000000 5 H 1.062761 2.471902 3.674813 2.183136 0.000000 6 H 2.183639 3.634839 2.478802 1.062448 2.650477 7 H 3.698468 3.791040 1.073841 2.641410 4.421548 8 H 2.591132 1.073804 3.791202 3.648841 2.534900 9 C 3.242146 2.560460 1.517043 2.883222 4.095539 10 H 4.282309 3.239675 2.092229 3.901316 5.071524 11 H 3.468148 3.333781 2.158784 2.949536 4.461292 12 C 2.874038 1.517774 2.559791 3.215531 3.541404 13 H 3.885719 2.092227 3.241035 4.259264 4.430836 14 H 2.934049 2.161057 3.330501 3.429020 3.672101 15 C 1.479890 2.789425 3.775343 2.308745 2.210479 16 C 2.308535 3.727020 2.805589 1.478055 3.309658 17 O 2.306421 3.563759 3.599516 2.306432 3.280552 18 O 3.475406 4.756082 3.262566 2.434704 4.449333 19 O 2.434838 3.268458 4.811144 3.474811 2.811823 20 C 3.043207 2.383155 1.368094 2.705550 3.353250 21 H 3.754530 3.341272 2.119542 3.275331 3.898596 22 C 2.696352 1.368568 2.384212 3.026976 2.734885 23 H 3.255538 2.120070 3.342198 3.734301 2.931353 6 7 8 9 10 6 H 0.000000 7 H 2.564257 0.000000 8 H 4.374562 4.845584 0.000000 9 C 3.533595 2.210432 3.527287 0.000000 10 H 4.431741 2.570869 4.179911 1.085059 0.000000 11 H 3.666925 2.491289 4.203600 1.078630 1.730028 12 C 4.063924 3.526471 2.210989 1.558459 2.162023 13 H 5.044622 4.181687 2.569053 2.162179 2.244190 14 H 4.419996 4.199178 2.495516 2.199350 2.878655 15 C 3.310340 4.470273 2.914791 3.450611 4.491619 16 C 2.211292 2.958576 4.410534 2.858764 3.857671 17 O 3.282260 4.034206 3.978503 3.140040 4.150837 18 O 2.816232 3.030207 5.519240 3.332728 4.145775 19 O 4.448106 5.582874 3.006493 4.295118 5.252783 20 C 2.729775 2.122352 3.356658 2.497253 2.923706 21 H 2.940730 2.446292 4.223014 3.459569 3.771985 22 C 3.330047 3.357814 2.122463 2.900719 3.416505 23 H 3.874107 4.224065 2.446565 3.972926 4.439134 11 12 13 14 15 11 H 0.000000 12 C 2.201052 0.000000 13 H 2.879240 1.084921 0.000000 14 H 2.359807 1.078428 1.729733 0.000000 15 C 3.352439 2.862970 3.850800 2.368568 0.000000 16 C 2.373790 3.405619 4.450978 3.288030 2.289435 17 O 2.625088 3.114300 4.121988 2.576102 1.395100 18 O 2.605914 4.234865 5.197387 4.137267 3.416448 19 O 4.218000 3.363572 4.160855 2.641485 1.191540 20 C 3.369688 2.900741 3.419779 3.827306 4.167226 21 H 4.264004 3.972972 4.442651 4.894401 5.026636 22 C 3.829183 2.497944 2.924340 3.371298 3.751469 23 H 4.896328 3.460556 3.773031 4.266427 4.414503 16 17 18 19 20 16 C 0.000000 17 O 1.397062 0.000000 18 O 1.191619 2.267109 0.000000 19 O 3.417304 2.266986 4.479357 0.000000 20 C 3.750237 4.414330 4.408276 5.089244 0.000000 21 H 4.425425 5.262461 4.966566 5.981940 1.073209 22 C 4.143180 4.401861 5.058107 4.420650 1.396413 23 H 5.000585 5.242956 5.952340 4.963142 2.137236 21 22 23 21 H 0.000000 22 C 2.137187 0.000000 23 H 2.446204 1.073194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.381699 -0.696615 -1.143044 2 6 0 1.305109 -1.389236 0.133100 3 6 0 1.404016 1.336969 0.103905 4 6 0 -0.344246 0.675402 -1.158145 5 1 0 -0.071417 -1.352315 -1.919730 6 1 0 0.008526 1.296841 -1.944377 7 1 0 1.308412 2.398375 -0.028043 8 1 0 1.134035 -2.443781 0.024828 9 6 0 0.919730 0.784001 1.430975 10 1 0 1.646089 1.107339 2.169357 11 1 0 -0.020905 1.224587 1.721718 12 6 0 0.861071 -0.773269 1.447273 13 1 0 1.559889 -1.135059 2.194143 14 1 0 -0.110682 -1.133390 1.745628 15 6 0 -1.449761 -1.114948 -0.207995 16 6 0 -1.377335 1.173273 -0.225676 17 8 0 -1.946094 0.049423 0.378690 18 8 0 -1.718504 2.281086 0.050564 19 8 0 -1.861757 -2.195898 0.077618 20 6 0 2.310340 0.629455 -0.637501 21 1 0 2.891637 1.125548 -1.391001 22 6 0 2.262608 -0.766038 -0.620422 23 1 0 2.806260 -1.318997 -1.362329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042074 0.9208562 0.6973127 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.0935292581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.003605 -0.013492 -0.015067 Ang= -2.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603067107 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0018 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 -0.001480863 0.000917146 0.000723717 2 6 0.003282557 0.000529691 0.000041149 3 6 0.003114806 0.001530807 -0.000027854 4 6 -0.000156757 -0.003004759 0.000238902 5 1 0.001440056 -0.000371061 -0.001281770 6 1 0.001772518 0.000323981 -0.001279648 7 1 -0.000023162 -0.000007538 -0.000056248 8 1 -0.000934926 0.000320386 0.000695179 9 6 -0.002217857 -0.000340461 0.001919503 10 1 0.000115196 0.000146571 0.000280468 11 1 -0.000501334 0.000055140 0.000328172 12 6 -0.002226880 0.000280665 0.001854556 13 1 0.000100418 -0.000231043 0.000232758 14 1 -0.000540160 -0.000061221 0.000348923 15 6 0.002566867 0.000340401 -0.000812883 16 6 0.002890296 -0.000212895 -0.001185476 17 8 0.000025432 -0.000084973 -0.000384892 18 8 0.000013040 0.000231398 -0.000287923 19 8 -0.000206298 -0.000325142 -0.000276479 20 6 -0.003386019 0.001114260 -0.000562420 21 1 -0.000154895 -0.000040068 0.000105255 22 6 -0.003222665 -0.001173736 -0.000844227 23 1 -0.000269370 0.000062452 0.000231237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386019 RMS 0.001248384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440740 RMS 0.000918720 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05094 0.00351 0.00806 0.00904 0.01393 Eigenvalues --- 0.01745 0.01895 0.02040 0.02106 0.02564 Eigenvalues --- 0.02700 0.03019 0.03635 0.04285 0.04353 Eigenvalues --- 0.04759 0.05105 0.05291 0.05462 0.05759 Eigenvalues --- 0.06183 0.06270 0.06596 0.06935 0.08170 Eigenvalues --- 0.08829 0.09594 0.09754 0.11188 0.12430 Eigenvalues --- 0.12506 0.13295 0.14182 0.14261 0.16897 Eigenvalues --- 0.18388 0.18449 0.22005 0.23369 0.26231 Eigenvalues --- 0.27138 0.27648 0.28247 0.30189 0.35157 Eigenvalues --- 0.35789 0.36262 0.36614 0.37333 0.37785 Eigenvalues --- 0.38841 0.39734 0.39790 0.39833 0.39859 Eigenvalues --- 0.41180 0.42289 0.42485 0.48628 0.50520 Eigenvalues --- 0.51908 1.01685 1.03186 Eigenvectors required to have negative eigenvalues: R8 R1 R24 R2 D17 1 -0.56850 -0.55722 -0.13949 0.13829 0.13644 D15 D63 D38 D39 D62 1 -0.13282 0.13024 -0.12849 -0.12473 0.12319 RFO step: Lambda0=1.548738139D-08 Lambda=-8.06570135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430833 RMS(Int)= 0.00006327 Iteration 2 RMS(Cart)= 0.00005247 RMS(Int)= 0.00004019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20590 0.00444 0.00000 0.05467 0.05466 4.26056 R2 2.59386 0.00213 0.00000 0.00061 0.00061 2.59447 R3 2.00833 0.00030 0.00000 0.00094 0.00094 2.00926 R4 2.79659 0.00090 0.00000 0.00225 0.00225 2.79884 R5 2.02919 0.00013 0.00000 0.00030 0.00030 2.02949 R6 2.86818 0.00125 0.00000 0.00187 0.00185 2.87002 R7 2.58622 0.00243 0.00000 0.00262 0.00261 2.58883 R8 4.26210 0.00359 0.00000 0.01052 0.01052 4.27262 R9 2.02927 0.00001 0.00000 0.00023 0.00023 2.02950 R10 2.86680 0.00141 0.00000 0.00330 0.00333 2.87013 R11 2.58532 0.00242 0.00000 0.00383 0.00384 2.58916 R12 2.00774 0.00024 0.00000 0.00192 0.00192 2.00965 R13 2.79312 0.00095 0.00000 0.00681 0.00682 2.79994 R14 2.05046 0.00006 0.00000 -0.00056 -0.00056 2.04990 R15 2.03832 -0.00037 0.00000 0.00072 0.00072 2.03904 R16 2.94506 -0.00018 0.00000 0.00093 0.00094 2.94600 R17 2.05020 0.00002 0.00000 -0.00028 -0.00028 2.04992 R18 2.03793 -0.00039 0.00000 0.00083 0.00083 2.03876 R19 2.63636 -0.00014 0.00000 0.00085 0.00083 2.63718 R20 2.25169 -0.00043 0.00000 -0.00070 -0.00070 2.25099 R21 2.64006 -0.00022 0.00000 -0.00264 -0.00266 2.63741 R22 2.25183 -0.00028 0.00000 -0.00096 -0.00096 2.25087 R23 2.02807 0.00002 0.00000 -0.00009 -0.00009 2.02798 R24 2.63884 -0.00156 0.00000 0.00192 0.00192 2.64076 R25 2.02804 0.00000 0.00000 -0.00005 -0.00005 2.02799 A1 1.87202 0.00017 0.00000 0.00090 0.00087 1.87290 A2 1.57656 -0.00033 0.00000 0.00587 0.00588 1.58244 A3 1.66768 0.00192 0.00000 0.00244 0.00246 1.67014 A4 2.21518 0.00022 0.00000 -0.00390 -0.00392 2.21126 A5 1.88515 -0.00061 0.00000 0.00074 0.00074 1.88589 A6 2.09216 -0.00032 0.00000 -0.00111 -0.00116 2.09101 A7 1.69820 0.00007 0.00000 0.00972 0.00971 1.70791 A8 1.71979 0.00203 0.00000 0.00127 0.00127 1.72105 A9 1.64370 -0.00049 0.00000 -0.00003 -0.00002 1.64369 A10 2.02556 -0.00004 0.00000 -0.00067 -0.00068 2.02488 A11 2.09803 -0.00023 0.00000 -0.00134 -0.00136 2.09667 A12 2.09049 -0.00035 0.00000 -0.00226 -0.00230 2.08819 A13 1.72355 -0.00108 0.00000 -0.00676 -0.00675 1.71680 A14 1.70634 0.00246 0.00000 0.01038 0.01040 1.71674 A15 1.62940 0.00015 0.00000 0.01438 0.01441 1.64381 A16 2.02567 0.00009 0.00000 -0.00037 -0.00041 2.02527 A17 2.09851 -0.00015 0.00000 -0.00237 -0.00240 2.09611 A18 2.09098 -0.00053 0.00000 -0.00439 -0.00453 2.08645 A19 1.88409 -0.00132 0.00000 -0.00639 -0.00638 1.87770 A20 2.21663 0.00027 0.00000 -0.00492 -0.00504 2.21159 A21 1.88671 -0.00036 0.00000 -0.00222 -0.00225 1.88446 A22 1.55594 0.00043 0.00000 0.02002 0.02009 1.57603 A23 1.66088 0.00240 0.00000 0.01476 0.01476 1.67565 A24 2.09661 -0.00051 0.00000 -0.00548 -0.00583 2.09078 A25 1.84727 0.00026 0.00000 0.00306 0.00306 1.85033 A26 1.94475 0.00016 0.00000 -0.00127 -0.00129 1.94345 A27 1.96643 -0.00013 0.00000 -0.00123 -0.00120 1.96522 A28 1.85316 -0.00018 0.00000 0.00137 0.00138 1.85454 A29 1.89214 0.00019 0.00000 0.00217 0.00216 1.89430 A30 1.95251 -0.00027 0.00000 -0.00341 -0.00343 1.94909 A31 1.96650 -0.00024 0.00000 -0.00077 -0.00079 1.96571 A32 1.84656 0.00017 0.00000 0.00295 0.00295 1.84952 A33 1.94727 0.00034 0.00000 -0.00214 -0.00213 1.94514 A34 1.89249 0.00031 0.00000 0.00126 0.00126 1.89375 A35 1.95033 -0.00035 0.00000 -0.00179 -0.00178 1.94854 A36 1.85313 -0.00018 0.00000 0.00101 0.00101 1.85414 A37 1.86141 0.00040 0.00000 -0.00007 -0.00007 1.86135 A38 2.28821 -0.00042 0.00000 0.00006 0.00005 2.28827 A39 2.13334 0.00003 0.00000 0.00003 0.00003 2.13337 A40 1.86137 0.00025 0.00000 0.00047 0.00049 1.86185 A41 2.29097 -0.00023 0.00000 -0.00279 -0.00280 2.28818 A42 2.13060 -0.00002 0.00000 0.00237 0.00236 2.13296 A43 1.92265 0.00028 0.00000 0.00059 0.00058 1.92323 A44 2.09469 0.00008 0.00000 0.00116 0.00115 2.09584 A45 2.08007 -0.00017 0.00000 -0.00247 -0.00245 2.07762 A46 2.08180 0.00008 0.00000 0.00124 0.00123 2.08303 A47 2.07798 -0.00024 0.00000 -0.00080 -0.00080 2.07717 A48 2.09488 0.00015 0.00000 0.00068 0.00067 2.09555 A49 2.08190 0.00007 0.00000 0.00145 0.00144 2.08334 D1 -3.13100 -0.00021 0.00000 -0.00466 -0.00466 -3.13566 D2 1.09546 -0.00065 0.00000 -0.00656 -0.00658 1.08887 D3 -1.01574 -0.00054 0.00000 -0.00445 -0.00444 -1.02018 D4 -0.87759 -0.00007 0.00000 -0.00626 -0.00626 -0.88384 D5 -2.93431 -0.00050 0.00000 -0.00816 -0.00818 -2.94250 D6 1.23768 -0.00039 0.00000 -0.00605 -0.00604 1.23163 D7 1.21794 -0.00031 0.00000 -0.00655 -0.00656 1.21138 D8 -0.83879 -0.00074 0.00000 -0.00845 -0.00848 -0.84727 D9 -2.94998 -0.00063 0.00000 -0.00634 -0.00634 -2.95632 D10 0.00650 0.00010 0.00000 0.00593 0.00591 0.01241 D11 1.80383 -0.00031 0.00000 0.02506 0.02504 1.82887 D12 -1.77115 -0.00193 0.00000 -0.00722 -0.00723 -1.77837 D13 -1.80767 0.00029 0.00000 -0.00078 -0.00077 -1.80844 D14 -0.01034 -0.00011 0.00000 0.01835 0.01836 0.00801 D15 2.69786 -0.00173 0.00000 -0.01393 -0.01391 2.68395 D16 1.78635 0.00208 0.00000 0.00931 0.00930 1.79565 D17 -2.69951 0.00167 0.00000 0.02843 0.02843 -2.67108 D18 0.00869 0.00005 0.00000 -0.00384 -0.00383 0.00486 D19 1.84752 0.00061 0.00000 0.00288 0.00287 1.85039 D20 -1.27127 0.00018 0.00000 0.00196 0.00195 -1.26931 D21 -0.07557 -0.00017 0.00000 0.00082 0.00082 -0.07474 D22 3.08883 -0.00060 0.00000 -0.00010 -0.00009 3.08874 D23 -2.80233 0.00129 0.00000 0.01096 0.01097 -2.79136 D24 0.36207 0.00087 0.00000 0.01005 0.01006 0.37212 D25 -1.18231 0.00085 0.00000 0.00541 0.00540 -1.17691 D26 3.03589 0.00050 0.00000 0.00245 0.00245 3.03834 D27 1.02811 0.00045 0.00000 0.00064 0.00064 1.02875 D28 -2.97124 -0.00031 0.00000 -0.00620 -0.00621 -2.97745 D29 1.24696 -0.00065 0.00000 -0.00916 -0.00917 1.23780 D30 -0.76082 -0.00070 0.00000 -0.01097 -0.01098 -0.77179 D31 0.56007 0.00142 0.00000 0.00557 0.00557 0.56564 D32 -1.50491 0.00107 0.00000 0.00261 0.00262 -1.50229 D33 2.77049 0.00103 0.00000 0.00080 0.00081 2.77130 D34 1.18571 0.00047 0.00000 -0.00667 -0.00667 1.17904 D35 -1.70022 0.00050 0.00000 -0.01275 -0.01276 -1.71297 D36 2.94761 0.00021 0.00000 0.00444 0.00444 2.95205 D37 0.06168 0.00025 0.00000 -0.00164 -0.00164 0.06004 D38 -0.60000 -0.00155 0.00000 -0.00768 -0.00769 -0.60768 D39 2.79726 -0.00151 0.00000 -0.01376 -0.01377 2.78349 D40 3.11967 0.00007 0.00000 -0.00596 -0.00596 3.11371 D41 0.87000 -0.00007 0.00000 -0.00719 -0.00710 0.86290 D42 -1.22748 0.00031 0.00000 -0.00412 -0.00421 -1.23169 D43 -1.10384 0.00051 0.00000 -0.00538 -0.00545 -1.10929 D44 2.92967 0.00037 0.00000 -0.00661 -0.00659 2.92308 D45 0.83219 0.00075 0.00000 -0.00355 -0.00369 0.82850 D46 1.00272 0.00037 0.00000 -0.00553 -0.00548 0.99725 D47 -1.24694 0.00022 0.00000 -0.00676 -0.00662 -1.25356 D48 2.93876 0.00061 0.00000 -0.00370 -0.00372 2.93504 D49 -3.06227 0.00028 0.00000 0.01011 0.01011 -3.05216 D50 -1.05530 0.00030 0.00000 0.01284 0.01283 -1.04247 D51 1.15595 -0.00003 0.00000 0.00623 0.00622 1.16217 D52 -1.25152 0.00039 0.00000 0.00786 0.00787 -1.24366 D53 0.75545 0.00040 0.00000 0.01059 0.01059 0.76603 D54 2.96670 0.00007 0.00000 0.00398 0.00398 2.97068 D55 1.50335 -0.00124 0.00000 -0.01201 -0.01199 1.49136 D56 -2.77286 -0.00123 0.00000 -0.00928 -0.00927 -2.78213 D57 -0.56161 -0.00156 0.00000 -0.01589 -0.01588 -0.57749 D58 1.72559 -0.00128 0.00000 -0.00518 -0.00517 1.72042 D59 -1.16840 -0.00124 0.00000 -0.00504 -0.00502 -1.17343 D60 -0.05741 -0.00007 0.00000 -0.00557 -0.00557 -0.06298 D61 -2.95141 -0.00003 0.00000 -0.00543 -0.00542 -2.95683 D62 -2.79604 0.00158 0.00000 0.01472 0.01469 -2.78135 D63 0.59315 0.00162 0.00000 0.01486 0.01483 0.60799 D64 0.06113 0.00007 0.00000 0.00560 0.00559 0.06672 D65 -3.10468 0.00025 0.00000 0.00816 0.00813 -3.09654 D66 -1.87267 0.00065 0.00000 0.00729 0.00729 -1.86538 D67 1.24471 0.00083 0.00000 0.00985 0.00983 1.25454 D68 2.80454 -0.00119 0.00000 -0.02396 -0.02389 2.78065 D69 -0.36127 -0.00102 0.00000 -0.02141 -0.02135 -0.38262 D70 0.00271 0.00010 0.00000 0.00557 0.00558 0.00829 D71 2.04056 0.00037 0.00000 0.00956 0.00956 2.05012 D72 -2.20608 0.00013 0.00000 0.01054 0.01054 -2.19554 D73 -2.03576 -0.00025 0.00000 0.00114 0.00114 -2.03462 D74 0.00210 0.00001 0.00000 0.00513 0.00512 0.00722 D75 2.03864 -0.00023 0.00000 0.00610 0.00610 2.04474 D76 2.20980 0.00001 0.00000 0.00008 0.00010 2.20990 D77 -2.03553 0.00027 0.00000 0.00407 0.00408 -2.03145 D78 0.00101 0.00003 0.00000 0.00505 0.00506 0.00607 D79 0.11626 0.00027 0.00000 0.00291 0.00290 0.11916 D80 -3.04565 0.00064 0.00000 0.00372 0.00372 -3.04193 D81 -0.11111 -0.00022 0.00000 -0.00520 -0.00519 -0.11630 D82 3.05197 -0.00037 0.00000 -0.00739 -0.00737 3.04460 D83 0.00568 -0.00007 0.00000 -0.00295 -0.00297 0.00271 D84 2.89353 -0.00010 0.00000 0.00297 0.00296 2.89650 D85 -2.89016 -0.00003 0.00000 -0.00280 -0.00282 -2.89297 D86 -0.00231 -0.00006 0.00000 0.00312 0.00311 0.00081 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.059129 0.001800 NO RMS Displacement 0.014318 0.001200 NO Predicted change in Energy=-4.080169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693969 0.237688 -0.009291 2 6 0 -2.459818 0.880811 1.236243 3 6 0 -2.437222 -1.845923 1.212261 4 6 0 -0.673709 -1.135097 -0.011151 5 1 0 -1.008828 0.869556 -0.804351 6 1 0 -0.963406 -1.774131 -0.810315 7 1 0 -2.296929 -2.903499 1.088776 8 1 0 -2.335215 1.942268 1.130539 9 6 0 -2.021025 -1.270401 2.554770 10 1 0 -2.754086 -1.623677 3.272073 11 1 0 -1.069938 -1.667238 2.874490 12 6 0 -2.027670 0.288496 2.566287 13 1 0 -2.758595 0.624290 3.294107 14 1 0 -1.077957 0.688113 2.886144 15 6 0 0.337332 0.710662 0.942715 16 6 0 0.367363 -1.578242 0.945469 17 8 0 0.871578 -0.426175 1.550751 18 8 0 0.754565 -2.667525 1.232314 19 8 0 0.697366 1.810557 1.224660 20 6 0 -3.361912 -1.181836 0.449911 21 1 0 -3.906785 -1.705443 -0.312074 22 6 0 -3.374615 0.215471 0.463433 23 1 0 -3.929571 0.744018 -0.287797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.254593 0.000000 3 C 2.978683 2.726933 0.000000 4 C 1.372936 2.968175 2.260971 0.000000 5 H 1.063256 2.503902 3.671629 2.181767 0.000000 6 H 2.182120 3.671017 2.503618 1.063462 2.644084 7 H 3.693547 3.790683 1.073963 2.640441 4.413511 8 H 2.626499 1.073960 3.790445 3.678891 2.579499 9 C 3.257272 2.561009 1.518807 2.901296 4.109459 10 H 4.298385 3.240935 2.095859 3.917428 5.087178 11 H 3.476534 3.332893 2.159721 2.960928 4.469109 12 C 2.900852 1.518752 2.560637 3.240836 3.568875 13 H 3.914662 2.095203 3.246431 4.285665 4.463093 14 H 2.955313 2.160751 3.327284 3.447003 3.695599 15 C 1.481081 2.817651 3.782450 2.310604 2.211251 16 C 2.309890 3.758250 2.829934 1.481665 3.308699 17 O 2.307679 3.592399 3.616409 2.308683 3.280449 18 O 3.475643 4.787793 3.295897 2.436084 4.446178 19 O 2.435645 3.291257 4.816185 3.476198 2.813088 20 C 3.056769 2.384660 1.370125 2.727856 3.364281 21 H 3.766911 3.343607 2.122015 3.296760 3.907827 22 C 2.722100 1.369951 2.385119 3.056822 2.762618 23 H 3.286801 2.121694 3.344410 3.769383 2.968726 6 7 8 9 10 6 H 0.000000 7 H 2.580756 0.000000 8 H 4.411394 4.846098 0.000000 9 C 3.563158 2.211847 3.528228 0.000000 10 H 4.460388 2.571716 4.180620 1.084761 0.000000 11 H 3.687894 2.494518 4.203668 1.079012 1.730990 12 C 4.097380 3.527658 2.211542 1.558954 2.163844 13 H 5.081476 4.185918 2.568529 2.163443 2.248079 14 H 4.442924 4.197154 2.497148 2.198855 2.881444 15 C 3.307450 4.474687 2.948667 3.476375 4.520168 16 C 2.211808 2.979143 4.442091 2.896379 3.893404 17 O 3.280058 4.048455 4.008693 3.176149 4.188365 18 O 2.814589 3.063968 5.550432 3.377091 4.190569 19 O 4.444015 5.586286 3.036899 4.318697 5.281892 20 C 2.773412 2.122843 3.358182 2.497249 2.920493 21 H 2.986041 2.447316 4.225727 3.458922 3.765835 22 C 3.375630 3.358636 2.123020 2.900640 3.414086 23 H 3.925842 4.226684 2.447336 3.972483 4.434008 11 12 13 14 15 11 H 0.000000 12 C 2.199349 0.000000 13 H 2.877280 1.084772 0.000000 14 H 2.355394 1.078868 1.730621 0.000000 15 C 3.371435 2.899559 3.888607 2.404261 0.000000 16 C 2.407254 3.442084 4.487634 3.315348 2.289103 17 O 2.657443 3.153998 4.161841 2.612585 1.395538 18 O 2.650684 4.272982 5.237301 4.165765 3.416153 19 O 4.235606 3.397418 4.199226 2.678093 1.191170 20 C 3.371549 2.901918 3.422796 3.827321 4.184353 21 H 4.266538 3.973893 4.444158 4.894893 5.042280 22 C 3.830056 2.498317 2.925633 3.371581 3.775377 23 H 4.898134 3.459845 3.770352 4.267169 4.440916 16 17 18 19 20 16 C 0.000000 17 O 1.395656 0.000000 18 O 1.191110 2.266879 0.000000 19 O 3.416257 2.267081 4.478454 0.000000 20 C 3.782884 4.439066 4.445763 5.102194 0.000000 21 H 4.457122 5.285772 5.003890 5.993497 1.073160 22 C 4.177579 4.429912 5.094406 4.439008 1.397430 23 H 5.037607 5.272632 5.990868 4.983330 2.139010 21 22 23 21 H 0.000000 22 C 2.138815 0.000000 23 H 2.449688 1.073166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.389194 -0.691379 -1.144592 2 6 0 1.342004 -1.374889 0.127790 3 6 0 1.391206 1.351369 0.092303 4 6 0 -0.373443 0.681444 -1.152367 5 1 0 -0.080165 -1.334808 -1.932636 6 1 0 -0.056201 1.309109 -1.950080 7 1 0 1.280378 2.411690 -0.037445 8 1 0 1.191082 -2.433186 0.024739 9 6 0 0.941757 0.792928 1.431300 10 1 0 1.673951 1.130114 2.157182 11 1 0 -0.002885 1.215923 1.736251 12 6 0 0.907386 -0.765543 1.449309 13 1 0 1.619243 -1.117081 2.188505 14 1 0 -0.056756 -1.138757 1.757685 15 6 0 -1.445453 -1.132969 -0.204955 16 6 0 -1.415522 1.155928 -0.212013 17 8 0 -1.957983 0.020153 0.390988 18 8 0 -1.777929 2.256233 0.064993 19 8 0 -1.838009 -2.221803 0.076515 20 6 0 2.308509 0.659932 -0.654498 21 1 0 2.877281 1.165706 -1.411045 22 6 0 2.284401 -0.737154 -0.635065 23 1 0 2.835532 -1.283381 -1.376399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023462 0.9068125 0.6898965 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3228656472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001328 -0.004062 -0.007509 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603548905 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0019 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 -0.000346860 0.000106832 0.000425111 2 6 0.000465519 -0.000112534 -0.000191118 3 6 0.000073693 0.000773912 -0.000047236 4 6 0.000385281 -0.000713255 0.000248138 5 1 0.000336785 -0.000120240 -0.000229486 6 1 0.000148270 0.000198898 0.000003534 7 1 0.000031206 0.000040140 0.000000234 8 1 -0.000321484 0.000062073 0.000224005 9 6 -0.000113635 -0.000047079 0.000191842 10 1 -0.000059629 0.000029886 -0.000012100 11 1 -0.000305214 -0.000015824 0.000190971 12 6 -0.000358745 0.000047780 0.000399419 13 1 -0.000026017 -0.000037537 -0.000005638 14 1 -0.000287231 -0.000058375 0.000179396 15 6 0.000413993 -0.000083053 -0.000365560 16 6 0.000228626 0.000198247 -0.000815218 17 8 0.000180118 0.000036249 -0.000196364 18 8 0.000192694 -0.000169017 0.000021156 19 8 0.000054287 0.000030407 -0.000051428 20 6 -0.000258938 -0.000094333 0.000073256 21 1 0.000019130 -0.000005625 -0.000016877 22 6 -0.000476963 -0.000057085 -0.000009129 23 1 0.000025115 -0.000010466 -0.000016906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815218 RMS 0.000253377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034636 RMS 0.000252008 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05017 0.00464 0.00898 0.00950 0.01392 Eigenvalues --- 0.01735 0.01903 0.02086 0.02108 0.02555 Eigenvalues --- 0.02699 0.03019 0.03642 0.04207 0.04350 Eigenvalues --- 0.04754 0.05060 0.05209 0.05453 0.05759 Eigenvalues --- 0.06118 0.06260 0.06496 0.07029 0.08140 Eigenvalues --- 0.08820 0.09341 0.09749 0.10942 0.12422 Eigenvalues --- 0.12493 0.13268 0.14177 0.14264 0.16896 Eigenvalues --- 0.18151 0.18439 0.22001 0.23251 0.26229 Eigenvalues --- 0.27081 0.27648 0.28246 0.30118 0.34640 Eigenvalues --- 0.35789 0.36243 0.36614 0.37219 0.37763 Eigenvalues --- 0.38841 0.39734 0.39791 0.39832 0.39854 Eigenvalues --- 0.40518 0.42288 0.42484 0.48626 0.50446 Eigenvalues --- 0.51894 1.01682 1.03184 Eigenvectors required to have negative eigenvalues: R8 R1 R24 R2 D17 1 0.57155 0.56280 0.13901 -0.13750 -0.13397 D63 D15 D38 D39 D62 1 -0.12855 0.12784 0.12700 0.12387 -0.12200 RFO step: Lambda0=8.338097794D-07 Lambda=-6.23340906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445287 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26056 0.00103 0.00000 0.00914 0.00914 4.26970 R2 2.59447 0.00042 0.00000 0.00059 0.00059 2.59506 R3 2.00926 0.00000 0.00000 0.00022 0.00022 2.00948 R4 2.79884 0.00004 0.00000 0.00051 0.00051 2.79935 R5 2.02949 0.00000 0.00000 0.00006 0.00006 2.02955 R6 2.87002 0.00027 0.00000 0.00056 0.00056 2.87058 R7 2.58883 0.00011 0.00000 0.00060 0.00060 2.58943 R8 4.27262 0.00078 0.00000 0.00165 0.00166 4.27427 R9 2.02950 -0.00004 0.00000 0.00002 0.00002 2.02952 R10 2.87013 0.00018 0.00000 -0.00031 -0.00030 2.86982 R11 2.58916 -0.00010 0.00000 -0.00004 -0.00004 2.58913 R12 2.00965 -0.00016 0.00000 -0.00021 -0.00021 2.00944 R13 2.79994 -0.00016 0.00000 -0.00045 -0.00045 2.79949 R14 2.04990 0.00002 0.00000 0.00005 0.00005 2.04995 R15 2.03904 -0.00021 0.00000 0.00003 0.00003 2.03907 R16 2.94600 -0.00008 0.00000 -0.00027 -0.00027 2.94573 R17 2.04992 0.00000 0.00000 -0.00006 -0.00006 2.04986 R18 2.03876 -0.00022 0.00000 0.00008 0.00008 2.03884 R19 2.63718 -0.00014 0.00000 -0.00014 -0.00014 2.63704 R20 2.25099 0.00003 0.00000 -0.00003 -0.00003 2.25095 R21 2.63741 -0.00006 0.00000 -0.00003 -0.00003 2.63737 R22 2.25087 0.00022 0.00000 0.00014 0.00014 2.25101 R23 2.02798 0.00001 0.00000 -0.00003 -0.00003 2.02795 R24 2.64076 -0.00044 0.00000 0.00003 0.00003 2.64079 R25 2.02799 -0.00001 0.00000 -0.00004 -0.00004 2.02795 A1 1.87290 -0.00002 0.00000 0.00095 0.00095 1.87385 A2 1.58244 -0.00020 0.00000 0.00299 0.00299 1.58543 A3 1.67014 0.00071 0.00000 0.00399 0.00399 1.67413 A4 2.21126 0.00010 0.00000 -0.00198 -0.00199 2.20927 A5 1.88589 -0.00014 0.00000 -0.00033 -0.00034 1.88555 A6 2.09101 -0.00015 0.00000 -0.00132 -0.00134 2.08967 A7 1.70791 0.00003 0.00000 0.00543 0.00543 1.71334 A8 1.72105 0.00073 0.00000 0.00069 0.00069 1.72174 A9 1.64369 -0.00036 0.00000 -0.00045 -0.00045 1.64323 A10 2.02488 -0.00001 0.00000 -0.00104 -0.00105 2.02383 A11 2.09667 -0.00007 0.00000 -0.00107 -0.00108 2.09559 A12 2.08819 -0.00007 0.00000 -0.00015 -0.00015 2.08804 A13 1.71680 -0.00029 0.00000 -0.00221 -0.00221 1.71460 A14 1.71674 0.00082 0.00000 0.00247 0.00247 1.71921 A15 1.64381 -0.00020 0.00000 0.00257 0.00257 1.64638 A16 2.02527 0.00000 0.00000 -0.00069 -0.00069 2.02457 A17 2.09611 -0.00008 0.00000 -0.00099 -0.00099 2.09511 A18 2.08645 -0.00005 0.00000 0.00051 0.00051 2.08695 A19 1.87770 -0.00033 0.00000 -0.00260 -0.00260 1.87511 A20 2.21159 0.00011 0.00000 -0.00192 -0.00193 2.20966 A21 1.88446 -0.00007 0.00000 0.00009 0.00009 1.88456 A22 1.57603 -0.00010 0.00000 0.00284 0.00284 1.57887 A23 1.67565 0.00081 0.00000 0.00657 0.00657 1.68222 A24 2.09078 -0.00019 0.00000 -0.00118 -0.00120 2.08958 A25 1.85033 -0.00004 0.00000 -0.00031 -0.00031 1.85002 A26 1.94345 0.00014 0.00000 0.00032 0.00032 1.94377 A27 1.96522 -0.00006 0.00000 -0.00057 -0.00057 1.96465 A28 1.85454 -0.00007 0.00000 0.00025 0.00025 1.85479 A29 1.89430 0.00006 0.00000 0.00006 0.00006 1.89436 A30 1.94909 -0.00003 0.00000 0.00027 0.00027 1.94936 A31 1.96571 -0.00014 0.00000 -0.00044 -0.00044 1.96527 A32 1.84952 -0.00001 0.00000 0.00040 0.00040 1.84992 A33 1.94514 0.00020 0.00000 -0.00037 -0.00037 1.94477 A34 1.89375 0.00012 0.00000 0.00040 0.00040 1.89415 A35 1.94854 -0.00008 0.00000 -0.00020 -0.00020 1.94834 A36 1.85414 -0.00007 0.00000 0.00032 0.00032 1.85446 A37 1.86135 0.00010 0.00000 0.00001 0.00002 1.86136 A38 2.28827 -0.00006 0.00000 0.00000 0.00000 2.28826 A39 2.13337 -0.00003 0.00000 0.00001 0.00001 2.13338 A40 1.86185 0.00012 0.00000 0.00012 0.00012 1.86198 A41 2.28818 0.00002 0.00000 0.00005 0.00005 2.28823 A42 2.13296 -0.00014 0.00000 -0.00016 -0.00016 2.13280 A43 1.92323 0.00000 0.00000 0.00006 0.00006 1.92329 A44 2.09584 -0.00003 0.00000 0.00018 0.00017 2.09601 A45 2.07762 0.00003 0.00000 -0.00090 -0.00090 2.07672 A46 2.08303 0.00000 0.00000 0.00049 0.00049 2.08352 A47 2.07717 -0.00004 0.00000 -0.00049 -0.00049 2.07668 A48 2.09555 0.00002 0.00000 0.00007 0.00007 2.09562 A49 2.08334 0.00001 0.00000 0.00039 0.00039 2.08373 D1 -3.13566 -0.00002 0.00000 -0.00091 -0.00091 -3.13657 D2 1.08887 -0.00019 0.00000 -0.00132 -0.00132 1.08755 D3 -1.02018 -0.00017 0.00000 -0.00119 -0.00119 -1.02137 D4 -0.88384 0.00000 0.00000 -0.00157 -0.00157 -0.88541 D5 -2.94250 -0.00017 0.00000 -0.00198 -0.00198 -2.94448 D6 1.23163 -0.00015 0.00000 -0.00184 -0.00184 1.22979 D7 1.21138 -0.00013 0.00000 -0.00225 -0.00225 1.20913 D8 -0.84727 -0.00030 0.00000 -0.00266 -0.00266 -0.84993 D9 -2.95632 -0.00027 0.00000 -0.00253 -0.00252 -2.95885 D10 0.01241 0.00002 0.00000 0.00104 0.00104 0.01345 D11 1.82887 -0.00034 0.00000 0.00168 0.00168 1.83056 D12 -1.77837 -0.00074 0.00000 -0.00534 -0.00534 -1.78371 D13 -1.80844 0.00025 0.00000 -0.00278 -0.00278 -1.81123 D14 0.00801 -0.00010 0.00000 -0.00214 -0.00214 0.00588 D15 2.68395 -0.00050 0.00000 -0.00916 -0.00916 2.67480 D16 1.79565 0.00075 0.00000 0.00577 0.00576 1.80141 D17 -2.67108 0.00040 0.00000 0.00640 0.00640 -2.66468 D18 0.00486 0.00000 0.00000 -0.00061 -0.00061 0.00425 D19 1.85039 0.00022 0.00000 0.00277 0.00277 1.85316 D20 -1.26931 0.00003 0.00000 0.00167 0.00167 -1.26764 D21 -0.07474 0.00000 0.00000 0.00029 0.00029 -0.07445 D22 3.08874 -0.00019 0.00000 -0.00081 -0.00081 3.08793 D23 -2.79136 0.00039 0.00000 0.00837 0.00837 -2.78299 D24 0.37212 0.00019 0.00000 0.00727 0.00727 0.37939 D25 -1.17691 0.00028 0.00000 0.00190 0.00190 -1.17501 D26 3.03834 0.00023 0.00000 0.00140 0.00140 3.03974 D27 1.02875 0.00022 0.00000 0.00098 0.00098 1.02973 D28 -2.97745 -0.00014 0.00000 -0.00441 -0.00441 -2.98186 D29 1.23780 -0.00019 0.00000 -0.00490 -0.00490 1.23290 D30 -0.77179 -0.00020 0.00000 -0.00532 -0.00532 -0.77712 D31 0.56564 0.00029 0.00000 0.00174 0.00174 0.56739 D32 -1.50229 0.00023 0.00000 0.00125 0.00125 -1.50105 D33 2.77130 0.00023 0.00000 0.00083 0.00083 2.77213 D34 1.17904 0.00028 0.00000 -0.00130 -0.00130 1.17774 D35 -1.71297 0.00028 0.00000 -0.00120 -0.00120 -1.71418 D36 2.95205 0.00009 0.00000 0.00458 0.00458 2.95663 D37 0.06004 0.00009 0.00000 0.00468 0.00468 0.06472 D38 -0.60768 -0.00034 0.00000 -0.00180 -0.00180 -0.60949 D39 2.78349 -0.00034 0.00000 -0.00171 -0.00171 2.78178 D40 3.11371 0.00000 0.00000 -0.00093 -0.00093 3.11277 D41 0.86290 0.00001 0.00000 0.00066 0.00067 0.86356 D42 -1.23169 0.00016 0.00000 0.00105 0.00105 -1.23064 D43 -1.10929 0.00013 0.00000 -0.00159 -0.00159 -1.11088 D44 2.92308 0.00014 0.00000 0.00000 0.00001 2.92309 D45 0.82850 0.00029 0.00000 0.00040 0.00039 0.82889 D46 0.99725 0.00018 0.00000 -0.00009 -0.00008 0.99717 D47 -1.25356 0.00019 0.00000 0.00151 0.00152 -1.25204 D48 2.93504 0.00034 0.00000 0.00190 0.00190 2.93694 D49 -3.05216 -0.00003 0.00000 0.00201 0.00201 -3.05015 D50 -1.04247 -0.00007 0.00000 0.00229 0.00229 -1.04019 D51 1.16217 -0.00005 0.00000 0.00245 0.00245 1.16462 D52 -1.24366 0.00008 0.00000 0.00063 0.00063 -1.24302 D53 0.76603 0.00005 0.00000 0.00090 0.00090 0.76694 D54 2.97068 0.00007 0.00000 0.00107 0.00107 2.97175 D55 1.49136 -0.00028 0.00000 -0.00262 -0.00262 1.48874 D56 -2.78213 -0.00031 0.00000 -0.00234 -0.00235 -2.78448 D57 -0.57749 -0.00029 0.00000 -0.00218 -0.00218 -0.57967 D58 1.72042 -0.00046 0.00000 -0.00332 -0.00332 1.71710 D59 -1.17343 -0.00048 0.00000 -0.00232 -0.00232 -1.17575 D60 -0.06298 0.00001 0.00000 -0.00210 -0.00210 -0.06508 D61 -2.95683 -0.00001 0.00000 -0.00110 -0.00110 -2.95793 D62 -2.78135 0.00037 0.00000 0.00119 0.00119 -2.78016 D63 0.60799 0.00034 0.00000 0.00219 0.00219 0.61018 D64 0.06672 0.00000 0.00000 0.00072 0.00073 0.06745 D65 -3.09654 0.00011 0.00000 0.00173 0.00174 -3.09481 D66 -1.86538 0.00005 0.00000 0.00096 0.00095 -1.86443 D67 1.25454 0.00016 0.00000 0.00197 0.00196 1.25650 D68 2.78065 -0.00028 0.00000 -0.00599 -0.00599 2.77466 D69 -0.38262 -0.00017 0.00000 -0.00498 -0.00497 -0.38759 D70 0.00829 -0.00001 0.00000 0.00002 0.00002 0.00831 D71 2.05012 -0.00004 0.00000 0.00051 0.00051 2.05063 D72 -2.19554 -0.00010 0.00000 0.00103 0.00103 -2.19451 D73 -2.03462 0.00004 0.00000 0.00071 0.00071 -2.03391 D74 0.00722 0.00001 0.00000 0.00120 0.00120 0.00841 D75 2.04474 -0.00005 0.00000 0.00171 0.00171 2.04646 D76 2.20990 0.00010 0.00000 0.00021 0.00021 2.21011 D77 -2.03145 0.00007 0.00000 0.00070 0.00070 -2.03075 D78 0.00607 0.00001 0.00000 0.00122 0.00122 0.00729 D79 0.11916 0.00000 0.00000 0.00019 0.00019 0.11935 D80 -3.04193 0.00017 0.00000 0.00117 0.00117 -3.04076 D81 -0.11630 0.00000 0.00000 -0.00056 -0.00056 -0.11686 D82 3.04460 -0.00010 0.00000 -0.00147 -0.00147 3.04313 D83 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D84 2.89650 0.00000 0.00000 -0.00014 -0.00014 2.89635 D85 -2.89297 -0.00002 0.00000 0.00103 0.00103 -2.89194 D86 0.00081 -0.00002 0.00000 0.00089 0.00089 0.00170 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.019756 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-3.077887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692612 0.235716 -0.008549 2 6 0 -2.462653 0.881583 1.238377 3 6 0 -2.438324 -1.843617 1.212937 4 6 0 -0.671380 -1.137367 -0.009797 5 1 0 -1.005046 0.865428 -0.806428 6 1 0 -0.959422 -1.775231 -0.810344 7 1 0 -2.298026 -2.901211 1.089510 8 1 0 -2.342079 1.943842 1.135784 9 6 0 -2.025197 -1.269628 2.556867 10 1 0 -2.760045 -1.623874 3.271901 11 1 0 -1.074699 -1.666419 2.878451 12 6 0 -2.032754 0.289114 2.569418 13 1 0 -2.764899 0.624401 3.296195 14 1 0 -1.083497 0.688878 2.890582 15 6 0 0.342810 0.709517 0.938980 16 6 0 0.374562 -1.579336 0.941674 17 8 0 0.880480 -0.426852 1.544695 18 8 0 0.765020 -2.668198 1.226007 19 8 0 0.704058 1.809615 1.218504 20 6 0 -3.363539 -1.180800 0.450151 21 1 0 -3.906790 -1.704785 -0.312709 22 6 0 -3.377146 0.216507 0.464422 23 1 0 -3.931872 0.745461 -0.286663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259427 0.000000 3 C 2.977106 2.725427 0.000000 4 C 1.373248 2.973678 2.261848 0.000000 5 H 1.063373 2.511196 3.670292 2.181088 0.000000 6 H 2.181277 3.676360 2.507088 1.063350 2.641057 7 H 3.690989 3.789300 1.073975 2.639242 4.410663 8 H 2.635893 1.073991 3.789466 3.687471 2.592840 9 C 3.259325 2.560760 1.518646 2.904837 4.112289 10 H 4.300431 3.240521 2.095501 3.920301 5.090129 11 H 3.478344 3.332953 2.159817 2.963873 4.471402 12 C 2.905984 1.519047 2.559896 3.246620 3.575564 13 H 3.920048 2.095737 3.246186 4.291414 4.470648 14 H 2.960255 2.160784 3.326196 3.452132 3.702054 15 C 1.481351 2.826635 3.785267 2.310788 2.210763 16 C 2.310021 3.767485 2.838266 1.481428 3.306970 17 O 2.307853 3.603106 3.623774 2.308581 3.279173 18 O 3.475850 4.797809 3.307796 2.435959 4.444146 19 O 2.435879 3.299954 4.818785 3.476385 2.812983 20 C 3.057903 2.384601 1.370106 2.731512 3.365788 21 H 3.766828 3.343755 2.122089 3.298726 3.907668 22 C 2.725947 1.370266 2.384486 3.062520 2.768215 23 H 3.290895 2.121999 3.344071 3.775249 2.975040 6 7 8 9 10 6 H 0.000000 7 H 2.582467 0.000000 8 H 4.419350 4.845473 0.000000 9 C 3.567859 2.211252 3.527928 0.000000 10 H 4.464289 2.570580 4.179268 1.084789 0.000000 11 H 3.692200 2.494304 4.204417 1.079030 1.731186 12 C 4.103213 3.526850 2.211133 1.558811 2.163784 13 H 5.087400 4.185375 2.566530 2.163587 2.248411 14 H 4.447930 4.196151 2.497654 2.198615 2.881847 15 C 3.306043 4.475939 2.961574 3.484541 4.529343 16 C 2.210759 2.985287 4.453156 2.909228 3.906111 17 O 3.278654 4.053707 4.021478 3.190253 4.203513 18 O 2.813861 3.074927 5.561754 3.393006 4.207419 19 O 4.442354 5.587578 3.050215 4.326867 5.292003 20 C 2.778844 2.122241 3.358104 2.497459 2.919382 21 H 2.989913 2.446584 4.225982 3.458933 3.764439 22 C 3.381928 3.357886 2.122681 2.900808 3.413174 23 H 3.932377 4.226289 2.446817 3.972613 4.432866 11 12 13 14 15 11 H 0.000000 12 C 2.199427 0.000000 13 H 2.877349 1.084739 0.000000 14 H 2.355345 1.078910 1.730835 0.000000 15 C 3.378750 2.911764 3.901482 2.417338 0.000000 16 C 2.420547 3.454826 4.500715 3.327006 2.289075 17 O 2.671732 3.170109 4.178716 2.629348 1.395462 18 O 2.668089 4.286955 5.252352 4.178251 3.416080 19 O 4.242901 3.409843 4.213691 2.692071 1.191154 20 C 3.372129 2.902229 3.423023 3.827531 4.189186 21 H 4.266816 3.974204 4.444458 4.895067 5.045263 22 C 3.830693 2.498734 2.925776 3.371974 3.782372 23 H 4.898832 3.460072 3.770060 4.267473 4.447067 16 17 18 19 20 16 C 0.000000 17 O 1.395638 0.000000 18 O 1.191186 2.266831 0.000000 19 O 3.416165 2.267005 4.478234 0.000000 20 C 3.791283 4.447264 4.456377 5.106691 0.000000 21 H 4.463092 5.291598 5.012147 5.996293 1.073143 22 C 4.186661 4.439400 5.104808 4.445543 1.397447 23 H 5.045678 5.280807 6.000169 4.988968 2.139247 21 22 23 21 H 0.000000 22 C 2.139116 0.000000 23 H 2.450512 1.073146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.389935 -0.689991 -1.141987 2 6 0 1.352550 -1.370714 0.125047 3 6 0 1.389071 1.354252 0.090640 4 6 0 -0.380623 0.683214 -1.147845 5 1 0 -0.083489 -1.329213 -1.934608 6 1 0 -0.070354 1.311780 -1.947439 7 1 0 1.273582 2.414270 -0.037600 8 1 0 1.209438 -2.430379 0.024625 9 6 0 0.949654 0.794182 1.432102 10 1 0 1.684894 1.134477 2.153481 11 1 0 0.004994 1.213074 1.742672 12 6 0 0.922428 -0.764291 1.449717 13 1 0 1.639516 -1.113255 2.185017 14 1 0 -0.038696 -1.141782 1.762427 15 6 0 -1.445208 -1.137442 -0.203591 16 6 0 -1.426093 1.151548 -0.208546 17 8 0 -1.963608 0.012652 0.392951 18 8 0 -1.795116 2.249777 0.068291 19 8 0 -1.833645 -2.228285 0.075739 20 6 0 2.307024 0.668451 -0.660514 21 1 0 2.869512 1.177631 -1.419447 22 6 0 2.289418 -0.728757 -0.641634 23 1 0 2.839850 -1.272464 -1.385306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022748 0.9024908 0.6875355 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5610727443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000516 -0.001273 -0.001952 Ang= -0.27 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603584335 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0019 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 -0.000005997 0.000014622 0.000174771 2 6 0.000004079 -0.000040949 -0.000101657 3 6 -0.000005096 -0.000017308 -0.000091709 4 6 0.000002992 0.000005879 0.000052727 5 1 -0.000048149 -0.000000398 0.000048780 6 1 -0.000162687 -0.000000323 0.000047041 7 1 0.000025746 0.000007916 0.000008763 8 1 -0.000015727 0.000000630 -0.000010643 9 6 -0.000024516 0.000059427 0.000025428 10 1 -0.000006558 0.000008332 -0.000003705 11 1 -0.000118053 -0.000004295 0.000068087 12 6 -0.000006260 0.000021443 0.000041307 13 1 -0.000026437 -0.000003071 -0.000022437 14 1 -0.000119815 -0.000009565 0.000090189 15 6 0.000079215 -0.000041771 -0.000105541 16 6 0.000080324 0.000018361 -0.000117169 17 8 0.000100483 -0.000004464 -0.000070807 18 8 0.000051924 -0.000013257 -0.000028397 19 8 0.000021906 0.000015498 -0.000013971 20 6 0.000103626 -0.000055663 -0.000020451 21 1 -0.000011604 -0.000003140 0.000011511 22 6 0.000074770 0.000041947 0.000020782 23 1 0.000005837 0.000000149 -0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174771 RMS 0.000056488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275630 RMS 0.000080281 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05155 0.00500 0.00908 0.00980 0.01387 Eigenvalues --- 0.01807 0.01911 0.02102 0.02118 0.02558 Eigenvalues --- 0.02769 0.03019 0.03701 0.04168 0.04353 Eigenvalues --- 0.04760 0.05091 0.05175 0.05456 0.05756 Eigenvalues --- 0.06147 0.06262 0.06534 0.07256 0.08073 Eigenvalues --- 0.08802 0.09108 0.09747 0.10964 0.12421 Eigenvalues --- 0.12495 0.13274 0.14179 0.14262 0.16888 Eigenvalues --- 0.17770 0.18432 0.22003 0.23081 0.26207 Eigenvalues --- 0.26975 0.27650 0.28246 0.30117 0.34091 Eigenvalues --- 0.35789 0.36217 0.36614 0.37182 0.37779 Eigenvalues --- 0.38841 0.39734 0.39789 0.39833 0.39847 Eigenvalues --- 0.40124 0.42289 0.42486 0.48627 0.50193 Eigenvalues --- 0.51884 1.01682 1.03184 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D17 1 0.56908 0.56906 0.14010 -0.13852 -0.12881 D38 D63 D15 D39 D62 1 0.12856 -0.12852 0.12789 0.12354 -0.12240 RFO step: Lambda0=3.007995106D-08 Lambda=-5.25316045D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161013 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26970 0.00007 0.00000 0.00254 0.00255 4.27224 R2 2.59506 0.00009 0.00000 -0.00024 -0.00024 2.59482 R3 2.00948 -0.00002 0.00000 -0.00007 -0.00007 2.00941 R4 2.79935 0.00001 0.00000 -0.00010 -0.00010 2.79925 R5 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 R6 2.87058 0.00005 0.00000 -0.00010 -0.00010 2.87048 R7 2.58943 -0.00012 0.00000 -0.00033 -0.00033 2.58910 R8 4.27427 0.00006 0.00000 -0.00065 -0.00065 4.27362 R9 2.02952 -0.00001 0.00000 -0.00001 -0.00001 2.02951 R10 2.86982 0.00008 0.00000 0.00007 0.00007 2.86990 R11 2.58913 -0.00012 0.00000 -0.00021 -0.00021 2.58892 R12 2.00944 0.00001 0.00000 -0.00001 -0.00001 2.00943 R13 2.79949 0.00003 0.00000 0.00023 0.00023 2.79972 R14 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04995 R15 2.03907 -0.00008 0.00000 0.00000 0.00000 2.03907 R16 2.94573 0.00003 0.00000 0.00000 0.00000 2.94572 R17 2.04986 0.00000 0.00000 0.00003 0.00003 2.04988 R18 2.03884 -0.00008 0.00000 0.00002 0.00002 2.03886 R19 2.63704 -0.00004 0.00000 0.00005 0.00005 2.63709 R20 2.25095 0.00002 0.00000 0.00001 0.00001 2.25097 R21 2.63737 -0.00004 0.00000 -0.00010 -0.00010 2.63727 R22 2.25101 0.00002 0.00000 -0.00002 -0.00002 2.25099 R23 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R24 2.64079 -0.00007 0.00000 0.00035 0.00035 2.64115 R25 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 A1 1.87385 -0.00002 0.00000 -0.00003 -0.00003 1.87382 A2 1.58543 -0.00014 0.00000 -0.00117 -0.00117 1.58426 A3 1.67413 0.00026 0.00000 0.00204 0.00204 1.67617 A4 2.20927 0.00005 0.00000 -0.00024 -0.00024 2.20903 A5 1.88555 -0.00003 0.00000 0.00011 0.00011 1.88566 A6 2.08967 -0.00005 0.00000 -0.00014 -0.00013 2.08953 A7 1.71334 -0.00002 0.00000 0.00092 0.00092 1.71426 A8 1.72174 0.00027 0.00000 -0.00024 -0.00024 1.72151 A9 1.64323 -0.00019 0.00000 -0.00055 -0.00055 1.64268 A10 2.02383 0.00001 0.00000 -0.00001 -0.00001 2.02382 A11 2.09559 -0.00001 0.00000 -0.00015 -0.00015 2.09544 A12 2.08804 -0.00003 0.00000 0.00011 0.00011 2.08815 A13 1.71460 -0.00003 0.00000 -0.00030 -0.00030 1.71429 A14 1.71921 0.00027 0.00000 0.00071 0.00071 1.71992 A15 1.64638 -0.00019 0.00000 -0.00025 -0.00025 1.64613 A16 2.02457 0.00003 0.00000 -0.00013 -0.00013 2.02444 A17 2.09511 0.00000 0.00000 0.00011 0.00011 2.09523 A18 2.08695 -0.00004 0.00000 -0.00004 -0.00004 2.08691 A19 1.87511 -0.00002 0.00000 0.00002 0.00002 1.87513 A20 2.20966 0.00007 0.00000 -0.00038 -0.00038 2.20928 A21 1.88456 -0.00005 0.00000 -0.00006 -0.00006 1.88450 A22 1.57887 -0.00014 0.00000 -0.00063 -0.00063 1.57824 A23 1.68222 0.00025 0.00000 0.00176 0.00176 1.68398 A24 2.08958 -0.00005 0.00000 0.00000 0.00000 2.08958 A25 1.85002 -0.00002 0.00000 -0.00017 -0.00017 1.84985 A26 1.94377 0.00005 0.00000 0.00014 0.00014 1.94392 A27 1.96465 -0.00001 0.00000 0.00012 0.00012 1.96477 A28 1.85479 -0.00003 0.00000 -0.00003 -0.00003 1.85476 A29 1.89436 0.00003 0.00000 -0.00008 -0.00008 1.89429 A30 1.94936 -0.00002 0.00000 -0.00002 -0.00002 1.94934 A31 1.96527 -0.00004 0.00000 -0.00003 -0.00003 1.96525 A32 1.84992 -0.00003 0.00000 -0.00007 -0.00007 1.84985 A33 1.94477 0.00007 0.00000 0.00000 0.00000 1.94477 A34 1.89415 0.00004 0.00000 -0.00002 -0.00002 1.89413 A35 1.94834 -0.00003 0.00000 0.00014 0.00014 1.94848 A36 1.85446 -0.00003 0.00000 -0.00003 -0.00003 1.85442 A37 1.86136 0.00006 0.00000 0.00004 0.00004 1.86140 A38 2.28826 -0.00003 0.00000 0.00002 0.00002 2.28828 A39 2.13338 -0.00003 0.00000 -0.00006 -0.00006 2.13332 A40 1.86198 0.00006 0.00000 0.00000 0.00000 1.86198 A41 2.28823 -0.00002 0.00000 -0.00007 -0.00007 2.28815 A42 2.13280 -0.00004 0.00000 0.00008 0.00008 2.13288 A43 1.92329 -0.00003 0.00000 -0.00001 -0.00001 1.92328 A44 2.09601 -0.00002 0.00000 0.00006 0.00006 2.09607 A45 2.07672 0.00003 0.00000 -0.00006 -0.00006 2.07665 A46 2.08352 -0.00001 0.00000 -0.00004 -0.00004 2.08348 A47 2.07668 0.00003 0.00000 0.00013 0.00013 2.07681 A48 2.09562 -0.00002 0.00000 0.00001 0.00001 2.09563 A49 2.08373 -0.00001 0.00000 -0.00006 -0.00006 2.08367 D1 -3.13657 0.00002 0.00000 0.00116 0.00116 -3.13541 D2 1.08755 -0.00006 0.00000 0.00100 0.00100 1.08855 D3 -1.02137 -0.00003 0.00000 0.00105 0.00105 -1.02032 D4 -0.88541 0.00001 0.00000 0.00041 0.00041 -0.88500 D5 -2.94448 -0.00006 0.00000 0.00025 0.00025 -2.94423 D6 1.22979 -0.00004 0.00000 0.00030 0.00030 1.23009 D7 1.20913 -0.00004 0.00000 0.00028 0.00028 1.20941 D8 -0.84993 -0.00011 0.00000 0.00012 0.00012 -0.84981 D9 -2.95885 -0.00009 0.00000 0.00017 0.00017 -2.95868 D10 0.01345 -0.00002 0.00000 -0.00127 -0.00127 0.01218 D11 1.83056 -0.00020 0.00000 -0.00230 -0.00230 1.82826 D12 -1.78371 -0.00028 0.00000 -0.00324 -0.00324 -1.78695 D13 -1.81123 0.00016 0.00000 0.00046 0.00046 -1.81077 D14 0.00588 -0.00002 0.00000 -0.00057 -0.00057 0.00530 D15 2.67480 -0.00010 0.00000 -0.00151 -0.00151 2.67328 D16 1.80141 0.00025 0.00000 0.00106 0.00106 1.80247 D17 -2.66468 0.00007 0.00000 0.00003 0.00003 -2.66465 D18 0.00425 -0.00001 0.00000 -0.00091 -0.00091 0.00334 D19 1.85316 0.00009 0.00000 0.00190 0.00190 1.85506 D20 -1.26764 0.00003 0.00000 0.00155 0.00155 -1.26609 D21 -0.07445 0.00002 0.00000 0.00111 0.00111 -0.07334 D22 3.08793 -0.00004 0.00000 0.00077 0.00077 3.08869 D23 -2.78299 0.00007 0.00000 0.00171 0.00171 -2.78128 D24 0.37939 0.00000 0.00000 0.00136 0.00136 0.38075 D25 -1.17501 0.00011 0.00000 0.00058 0.00058 -1.17443 D26 3.03974 0.00009 0.00000 0.00067 0.00067 3.04041 D27 1.02973 0.00010 0.00000 0.00075 0.00075 1.03048 D28 -2.98186 -0.00002 0.00000 -0.00034 -0.00034 -2.98220 D29 1.23290 -0.00003 0.00000 -0.00026 -0.00026 1.23264 D30 -0.77712 -0.00002 0.00000 -0.00018 -0.00018 -0.77729 D31 0.56739 0.00005 0.00000 -0.00018 -0.00018 0.56720 D32 -1.50105 0.00003 0.00000 -0.00010 -0.00010 -1.50114 D33 2.77213 0.00004 0.00000 -0.00002 -0.00002 2.77211 D34 1.17774 0.00013 0.00000 -0.00012 -0.00012 1.17762 D35 -1.71418 0.00012 0.00000 -0.00046 -0.00046 -1.71464 D36 2.95663 -0.00001 0.00000 0.00060 0.00060 2.95723 D37 0.06472 -0.00002 0.00000 0.00025 0.00025 0.06497 D38 -0.60949 -0.00007 0.00000 0.00047 0.00047 -0.60902 D39 2.78178 -0.00008 0.00000 0.00012 0.00012 2.78191 D40 3.11277 0.00002 0.00000 0.00133 0.00133 3.11410 D41 0.86356 0.00001 0.00000 0.00200 0.00200 0.86556 D42 -1.23064 0.00006 0.00000 0.00195 0.00195 -1.22869 D43 -1.11088 0.00011 0.00000 0.00129 0.00129 -1.10959 D44 2.92309 0.00010 0.00000 0.00196 0.00196 2.92505 D45 0.82889 0.00015 0.00000 0.00191 0.00191 0.83079 D46 0.99717 0.00007 0.00000 0.00132 0.00132 0.99849 D47 -1.25204 0.00006 0.00000 0.00199 0.00199 -1.25006 D48 2.93694 0.00011 0.00000 0.00194 0.00194 2.93887 D49 -3.05015 -0.00009 0.00000 0.00021 0.00021 -3.04994 D50 -1.04019 -0.00011 0.00000 0.00015 0.00015 -1.04003 D51 1.16462 -0.00010 0.00000 0.00034 0.00034 1.16497 D52 -1.24302 0.00003 0.00000 0.00021 0.00021 -1.24282 D53 0.76694 0.00001 0.00000 0.00015 0.00015 0.76709 D54 2.97175 0.00001 0.00000 0.00034 0.00034 2.97209 D55 1.48874 -0.00002 0.00000 0.00008 0.00008 1.48882 D56 -2.78448 -0.00004 0.00000 0.00003 0.00003 -2.78445 D57 -0.57967 -0.00004 0.00000 0.00021 0.00021 -0.57946 D58 1.71710 -0.00012 0.00000 -0.00087 -0.00087 1.71623 D59 -1.17575 -0.00014 0.00000 -0.00064 -0.00064 -1.17639 D60 -0.06508 0.00003 0.00000 -0.00039 -0.00039 -0.06547 D61 -2.95793 0.00001 0.00000 -0.00016 -0.00016 -2.95808 D62 -2.78016 0.00008 0.00000 -0.00020 -0.00020 -2.78036 D63 0.61018 0.00006 0.00000 0.00003 0.00003 0.61021 D64 0.06745 0.00000 0.00000 0.00039 0.00039 0.06784 D65 -3.09481 0.00005 0.00000 0.00081 0.00081 -3.09400 D66 -1.86443 -0.00007 0.00000 -0.00030 -0.00030 -1.86473 D67 1.25650 -0.00001 0.00000 0.00011 0.00011 1.25661 D68 2.77466 -0.00004 0.00000 -0.00059 -0.00059 2.77407 D69 -0.38759 0.00002 0.00000 -0.00018 -0.00018 -0.38777 D70 0.00831 0.00000 0.00000 -0.00013 -0.00013 0.00818 D71 2.05063 -0.00003 0.00000 -0.00025 -0.00025 2.05039 D72 -2.19451 -0.00005 0.00000 -0.00022 -0.00022 -2.19473 D73 -2.03391 0.00001 0.00000 0.00005 0.00005 -2.03386 D74 0.00841 -0.00001 0.00000 -0.00006 -0.00006 0.00835 D75 2.04646 -0.00003 0.00000 -0.00003 -0.00003 2.04642 D76 2.21011 0.00004 0.00000 0.00015 0.00015 2.21026 D77 -2.03075 0.00002 0.00000 0.00003 0.00003 -2.03072 D78 0.00729 -0.00001 0.00000 0.00006 0.00006 0.00735 D79 0.11935 -0.00002 0.00000 -0.00087 -0.00087 0.11848 D80 -3.04076 0.00003 0.00000 -0.00056 -0.00056 -3.04132 D81 -0.11686 0.00002 0.00000 0.00033 0.00033 -0.11653 D82 3.04313 -0.00004 0.00000 -0.00003 -0.00003 3.04310 D83 0.00271 0.00000 0.00000 -0.00044 -0.00044 0.00227 D84 2.89635 0.00001 0.00000 -0.00009 -0.00009 2.89626 D85 -2.89194 -0.00002 0.00000 -0.00022 -0.00022 -2.89216 D86 0.00170 -0.00001 0.00000 0.00013 0.00013 0.00182 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007474 0.001800 NO RMS Displacement 0.001610 0.001200 NO Predicted change in Energy=-2.611521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692096 0.235467 -0.007559 2 6 0 -2.464016 0.882021 1.238783 3 6 0 -2.438143 -1.843289 1.213502 4 6 0 -0.671559 -1.137499 -0.009379 5 1 0 -1.004899 0.865431 -0.805043 6 1 0 -0.961120 -1.774574 -0.810001 7 1 0 -2.297334 -2.900868 1.090555 8 1 0 -2.344347 1.944395 1.136335 9 6 0 -2.026086 -1.268812 2.557595 10 1 0 -2.761234 -1.623412 3.272140 11 1 0 -1.075591 -1.664981 2.879951 12 6 0 -2.034624 0.289924 2.570090 13 1 0 -2.767549 0.624758 3.296310 14 1 0 -1.085900 0.690433 2.891928 15 6 0 0.344828 0.708514 0.938625 16 6 0 0.376473 -1.580314 0.939585 17 8 0 0.883942 -0.428354 1.542180 18 8 0 0.767523 -2.669438 1.222052 19 8 0 0.706484 1.808392 1.218507 20 6 0 -3.363141 -1.181082 0.450124 21 1 0 -3.905611 -1.705353 -0.313094 22 6 0 -3.377296 0.216411 0.464166 23 1 0 -3.931754 0.744975 -0.287390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260774 0.000000 3 C 2.976726 2.725549 0.000000 4 C 1.373121 2.974772 2.261503 0.000000 5 H 1.063335 2.511279 3.669588 2.180809 0.000000 6 H 2.180951 3.676099 2.506170 1.063346 2.640373 7 H 3.690425 3.789459 1.073972 2.638649 4.410067 8 H 2.637966 1.073990 3.789631 3.689031 2.593691 9 C 3.259202 2.560689 1.518683 2.905398 4.111587 10 H 4.300370 3.240381 2.095405 3.920614 5.089447 11 H 3.478001 3.332923 2.159952 2.964745 4.470701 12 C 2.906824 1.518991 2.560030 3.247945 3.575341 13 H 3.921046 2.095647 3.246206 4.292587 4.470565 14 H 2.961267 2.160741 3.326473 3.454070 3.701997 15 C 1.481300 2.830160 3.785787 2.310740 2.210603 16 C 2.309974 3.771072 2.840115 1.481550 3.306597 17 O 2.307866 3.608040 3.625786 2.308638 3.278880 18 O 3.475759 4.801664 3.310421 2.436024 4.443635 19 O 2.435849 3.303127 4.819075 3.476346 2.812964 20 C 3.057869 2.384701 1.369995 2.730871 3.365258 21 H 3.766538 3.343803 2.122024 3.297543 3.907055 22 C 2.726387 1.370091 2.384507 3.062406 2.767740 23 H 3.291396 2.121848 3.344049 3.774900 2.974719 6 7 8 9 10 6 H 0.000000 7 H 2.581883 0.000000 8 H 4.419533 4.845707 0.000000 9 C 3.568003 2.211196 3.527884 0.000000 10 H 4.463982 2.570293 4.179079 1.084784 0.000000 11 H 3.693354 2.494396 4.204466 1.079030 1.731164 12 C 4.103606 3.526924 2.211075 1.558810 2.163721 13 H 5.087413 4.185271 2.566327 2.163579 2.248309 14 H 4.449282 4.196423 2.497642 2.198720 2.881871 15 C 3.305891 4.475683 2.966168 3.485988 4.531091 16 C 2.210869 2.985951 4.457033 2.913293 3.909971 17 O 3.278615 4.054357 4.026971 3.194637 4.208115 18 O 2.813934 3.076394 5.565836 3.398482 4.212974 19 O 4.442228 5.587166 3.054967 4.327734 5.293368 20 C 2.776662 2.122206 3.358188 2.497368 2.919199 21 H 2.986928 2.446638 4.225997 3.458907 3.764334 22 C 3.380152 3.357991 2.122433 2.900706 3.413092 23 H 3.930129 4.226373 2.446520 3.972511 4.432790 11 12 13 14 15 11 H 0.000000 12 C 2.199412 0.000000 13 H 2.877322 1.084752 0.000000 14 H 2.355468 1.078919 1.730832 0.000000 15 C 3.379322 2.915252 3.905456 2.421302 0.000000 16 C 2.425011 3.459729 4.505704 3.332637 2.289047 17 O 2.675566 3.176563 4.185619 2.637003 1.395489 18 O 2.674815 4.292675 5.258422 4.184782 3.416073 19 O 4.242701 3.412653 4.217482 2.694960 1.191160 20 C 3.372107 2.902253 3.422947 3.827637 4.190255 21 H 4.266870 3.974226 4.444367 4.895175 5.045769 22 C 3.830600 2.498617 2.925676 3.371828 3.784374 23 H 4.898735 3.459966 3.769978 4.267309 4.448999 16 17 18 19 20 16 C 0.000000 17 O 1.395585 0.000000 18 O 1.191175 2.266824 0.000000 19 O 3.416143 2.266999 4.478247 0.000000 20 C 3.792581 4.449371 4.457966 5.107760 0.000000 21 H 4.463304 5.292692 5.012416 5.996968 1.073143 22 C 4.188678 4.442520 5.107057 4.447550 1.397634 23 H 5.047104 5.283461 6.001652 4.991176 2.139379 21 22 23 21 H 0.000000 22 C 2.139258 0.000000 23 H 2.450603 1.073145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.389835 -0.689290 -1.141023 2 6 0 1.356923 -1.369429 0.122839 3 6 0 1.387386 1.355774 0.091897 4 6 0 -0.382089 0.683801 -1.145765 5 1 0 -0.082782 -1.327291 -1.934342 6 1 0 -0.072163 1.313039 -1.944958 7 1 0 1.269508 2.415755 -0.034445 8 1 0 1.216353 -2.429339 0.021411 9 6 0 0.951311 0.792823 1.433285 10 1 0 1.687033 1.133786 2.153851 11 1 0 0.006262 1.209158 1.746102 12 6 0 0.927647 -0.765728 1.448962 13 1 0 1.646848 -1.113980 2.182554 14 1 0 -0.032026 -1.145939 1.762862 15 6 0 -1.444891 -1.138850 -0.203471 16 6 0 -1.429423 1.150141 -0.207358 17 8 0 -1.965989 0.010177 0.392838 18 8 0 -1.800539 2.247690 0.069333 19 8 0 -1.831656 -2.230445 0.075264 20 6 0 2.305503 0.673022 -0.661627 21 1 0 2.865610 1.184362 -1.420868 22 6 0 2.290760 -0.724432 -0.644673 23 1 0 2.841073 -1.265924 -1.390047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022700 0.9013558 0.6868664 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3636224843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000488 -0.000351 -0.000741 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603587962 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0019 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 0.000035972 0.000030624 0.000042054 2 6 -0.000035241 -0.000006200 -0.000033250 3 6 -0.000046040 -0.000071094 0.000003915 4 6 0.000066223 0.000054213 -0.000048033 5 1 -0.000085107 0.000036482 0.000059751 6 1 -0.000128290 -0.000023591 0.000059345 7 1 0.000016179 0.000001837 -0.000002348 8 1 0.000034281 -0.000006004 -0.000039427 9 6 0.000001102 0.000052896 -0.000003562 10 1 0.000002290 0.000002337 0.000006814 11 1 -0.000046334 -0.000004376 0.000022582 12 6 0.000017406 0.000013740 0.000006623 13 1 -0.000014556 -0.000004123 -0.000014351 14 1 -0.000055423 -0.000002549 0.000049755 15 6 0.000046260 -0.000020945 -0.000006275 16 6 -0.000007933 -0.000004181 -0.000020083 17 8 0.000037141 -0.000008513 -0.000023204 18 8 0.000023671 -0.000006382 -0.000018870 19 8 0.000008319 -0.000004251 -0.000012600 20 6 0.000103041 0.000013439 -0.000039526 21 1 -0.000012376 -0.000003137 0.000010574 22 6 0.000029649 -0.000036813 0.000009672 23 1 0.000009765 -0.000003409 -0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128290 RMS 0.000036604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122853 RMS 0.000036803 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05384 0.00409 0.00801 0.00988 0.01437 Eigenvalues --- 0.01868 0.01940 0.02112 0.02130 0.02576 Eigenvalues --- 0.02887 0.03046 0.03582 0.04341 0.04382 Eigenvalues --- 0.04765 0.05129 0.05287 0.05464 0.05759 Eigenvalues --- 0.06163 0.06253 0.06450 0.06737 0.08036 Eigenvalues --- 0.08784 0.09024 0.09748 0.10976 0.12424 Eigenvalues --- 0.12502 0.13263 0.14178 0.14259 0.16867 Eigenvalues --- 0.17182 0.18423 0.22001 0.22811 0.26087 Eigenvalues --- 0.26832 0.27650 0.28242 0.30111 0.33403 Eigenvalues --- 0.35789 0.36179 0.36614 0.37155 0.37737 Eigenvalues --- 0.38841 0.39720 0.39736 0.39811 0.39838 Eigenvalues --- 0.39892 0.42288 0.42483 0.48625 0.49735 Eigenvalues --- 0.51877 1.01681 1.03184 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D38 1 0.58170 0.56696 0.14073 -0.13903 0.13022 D63 D62 D39 D31 D17 1 -0.12803 -0.12378 0.12353 -0.12272 -0.12167 RFO step: Lambda0=1.225414786D-08 Lambda=-3.60110076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288601 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27224 -0.00002 0.00000 -0.00025 -0.00025 4.27199 R2 2.59482 0.00005 0.00000 -0.00005 -0.00005 2.59477 R3 2.00941 0.00000 0.00000 -0.00001 -0.00001 2.00941 R4 2.79925 0.00003 0.00000 0.00020 0.00020 2.79946 R5 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 R6 2.87048 0.00002 0.00000 -0.00008 -0.00008 2.87040 R7 2.58910 -0.00004 0.00000 -0.00015 -0.00015 2.58895 R8 4.27362 0.00001 0.00000 -0.00052 -0.00052 4.27310 R9 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R10 2.86990 0.00004 0.00000 0.00005 0.00005 2.86994 R11 2.58892 -0.00006 0.00000 -0.00007 -0.00007 2.58884 R12 2.00943 0.00000 0.00000 -0.00007 -0.00007 2.00937 R13 2.79972 0.00000 0.00000 -0.00005 -0.00005 2.79967 R14 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R15 2.03907 -0.00003 0.00000 -0.00002 -0.00002 2.03905 R16 2.94572 0.00001 0.00000 -0.00003 -0.00003 2.94569 R17 2.04988 0.00000 0.00000 0.00002 0.00002 2.04990 R18 2.03886 -0.00003 0.00000 0.00008 0.00008 2.03894 R19 2.63709 -0.00001 0.00000 -0.00006 -0.00006 2.63703 R20 2.25097 0.00000 0.00000 -0.00001 -0.00001 2.25095 R21 2.63727 -0.00002 0.00000 -0.00002 -0.00002 2.63726 R22 2.25099 0.00001 0.00000 -0.00002 -0.00002 2.25098 R23 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R24 2.64115 -0.00005 0.00000 0.00001 0.00001 2.64116 R25 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 A1 1.87382 -0.00002 0.00000 0.00015 0.00015 1.87397 A2 1.58426 -0.00008 0.00000 -0.00235 -0.00235 1.58191 A3 1.67617 0.00012 0.00000 0.00279 0.00279 1.67896 A4 2.20903 0.00004 0.00000 0.00013 0.00013 2.20917 A5 1.88566 -0.00003 0.00000 -0.00023 -0.00023 1.88543 A6 2.08953 -0.00001 0.00000 0.00004 0.00004 2.08957 A7 1.71426 -0.00003 0.00000 0.00010 0.00010 1.71437 A8 1.72151 0.00012 0.00000 -0.00018 -0.00018 1.72133 A9 1.64268 -0.00009 0.00000 0.00017 0.00017 1.64285 A10 2.02382 0.00001 0.00000 0.00016 0.00016 2.02398 A11 2.09544 0.00001 0.00000 -0.00003 -0.00003 2.09541 A12 2.08815 -0.00002 0.00000 -0.00018 -0.00018 2.08797 A13 1.71429 0.00000 0.00000 -0.00006 -0.00005 1.71424 A14 1.71992 0.00011 0.00000 0.00057 0.00057 1.72049 A15 1.64613 -0.00011 0.00000 -0.00133 -0.00133 1.64480 A16 2.02444 0.00002 0.00000 -0.00004 -0.00004 2.02440 A17 2.09523 0.00000 0.00000 0.00020 0.00020 2.09543 A18 2.08691 -0.00002 0.00000 0.00019 0.00019 2.08710 A19 1.87513 0.00000 0.00000 0.00006 0.00005 1.87518 A20 2.20928 0.00004 0.00000 0.00016 0.00016 2.20944 A21 1.88450 -0.00001 0.00000 0.00023 0.00023 1.88473 A22 1.57824 -0.00008 0.00000 -0.00123 -0.00123 1.57700 A23 1.68398 0.00009 0.00000 -0.00016 -0.00016 1.68383 A24 2.08958 -0.00002 0.00000 0.00030 0.00029 2.08988 A25 1.84985 -0.00001 0.00000 -0.00003 -0.00003 1.84982 A26 1.94392 0.00002 0.00000 0.00020 0.00020 1.94412 A27 1.96477 -0.00001 0.00000 0.00017 0.00017 1.96494 A28 1.85476 -0.00001 0.00000 -0.00015 -0.00015 1.85461 A29 1.89429 0.00001 0.00000 -0.00007 -0.00007 1.89422 A30 1.94934 -0.00001 0.00000 -0.00014 -0.00014 1.94920 A31 1.96525 -0.00001 0.00000 0.00000 0.00000 1.96525 A32 1.84985 -0.00001 0.00000 0.00000 0.00000 1.84984 A33 1.94477 0.00003 0.00000 -0.00017 -0.00017 1.94460 A34 1.89413 0.00002 0.00000 -0.00002 -0.00001 1.89411 A35 1.94848 -0.00001 0.00000 0.00019 0.00019 1.94867 A36 1.85442 -0.00001 0.00000 -0.00001 -0.00001 1.85441 A37 1.86140 0.00002 0.00000 0.00013 0.00013 1.86153 A38 2.28828 -0.00001 0.00000 -0.00010 -0.00010 2.28818 A39 2.13332 -0.00001 0.00000 -0.00002 -0.00002 2.13330 A40 1.86198 0.00003 0.00000 -0.00009 -0.00009 1.86188 A41 2.28815 -0.00001 0.00000 0.00001 0.00001 2.28816 A42 2.13288 -0.00002 0.00000 0.00009 0.00009 2.13297 A43 1.92328 -0.00001 0.00000 0.00003 0.00003 1.92331 A44 2.09607 -0.00001 0.00000 -0.00007 -0.00007 2.09600 A45 2.07665 0.00002 0.00000 0.00014 0.00014 2.07679 A46 2.08348 -0.00001 0.00000 -0.00004 -0.00004 2.08344 A47 2.07681 0.00001 0.00000 0.00007 0.00007 2.07688 A48 2.09563 -0.00001 0.00000 0.00006 0.00006 2.09569 A49 2.08367 -0.00001 0.00000 -0.00009 -0.00009 2.08358 D1 -3.13541 0.00001 0.00000 0.00377 0.00377 -3.13164 D2 1.08855 -0.00002 0.00000 0.00363 0.00363 1.09218 D3 -1.02032 0.00000 0.00000 0.00380 0.00380 -1.01652 D4 -0.88500 0.00001 0.00000 0.00299 0.00299 -0.88201 D5 -2.94423 -0.00001 0.00000 0.00284 0.00284 -2.94139 D6 1.23009 0.00000 0.00000 0.00302 0.00302 1.23310 D7 1.20941 0.00000 0.00000 0.00294 0.00293 1.21234 D8 -0.84981 -0.00003 0.00000 0.00279 0.00279 -0.84703 D9 -2.95868 -0.00001 0.00000 0.00296 0.00296 -2.95572 D10 0.01218 -0.00002 0.00000 -0.00435 -0.00435 0.00784 D11 1.82826 -0.00011 0.00000 -0.00588 -0.00588 1.82238 D12 -1.78695 -0.00011 0.00000 -0.00428 -0.00428 -1.79123 D13 -1.81077 0.00009 0.00000 -0.00138 -0.00138 -1.81215 D14 0.00530 0.00000 0.00000 -0.00291 -0.00291 0.00239 D15 2.67328 0.00000 0.00000 -0.00132 -0.00132 2.67197 D16 1.80247 0.00010 0.00000 -0.00124 -0.00124 1.80122 D17 -2.66465 0.00000 0.00000 -0.00278 -0.00278 -2.66742 D18 0.00334 0.00000 0.00000 -0.00118 -0.00118 0.00215 D19 1.85506 0.00003 0.00000 0.00244 0.00244 1.85750 D20 -1.26609 0.00001 0.00000 0.00225 0.00225 -1.26384 D21 -0.07334 0.00000 0.00000 0.00125 0.00125 -0.07209 D22 3.08869 -0.00001 0.00000 0.00106 0.00107 3.08976 D23 -2.78128 0.00000 0.00000 0.00134 0.00134 -2.77994 D24 0.38075 -0.00002 0.00000 0.00115 0.00115 0.38191 D25 -1.17443 0.00004 0.00000 0.00137 0.00137 -1.17306 D26 3.04041 0.00003 0.00000 0.00139 0.00139 3.04180 D27 1.03048 0.00004 0.00000 0.00149 0.00149 1.03197 D28 -2.98220 0.00001 0.00000 0.00131 0.00131 -2.98089 D29 1.23264 0.00000 0.00000 0.00133 0.00133 1.23397 D30 -0.77729 0.00001 0.00000 0.00143 0.00143 -0.77587 D31 0.56720 0.00001 0.00000 0.00142 0.00142 0.56862 D32 -1.50114 0.00000 0.00000 0.00144 0.00144 -1.49971 D33 2.77211 0.00001 0.00000 0.00154 0.00154 2.77364 D34 1.17762 0.00007 0.00000 -0.00005 -0.00005 1.17757 D35 -1.71464 0.00007 0.00000 -0.00025 -0.00025 -1.71488 D36 2.95723 -0.00002 0.00000 0.00017 0.00017 2.95740 D37 0.06497 -0.00002 0.00000 -0.00003 -0.00003 0.06494 D38 -0.60902 -0.00002 0.00000 0.00010 0.00010 -0.60893 D39 2.78191 -0.00002 0.00000 -0.00010 -0.00010 2.78180 D40 3.11410 0.00001 0.00000 0.00393 0.00393 3.11804 D41 0.86556 0.00000 0.00000 0.00425 0.00425 0.86981 D42 -1.22869 0.00003 0.00000 0.00413 0.00413 -1.22456 D43 -1.10959 0.00006 0.00000 0.00402 0.00402 -1.10558 D44 2.92505 0.00005 0.00000 0.00433 0.00433 2.92938 D45 0.83079 0.00008 0.00000 0.00421 0.00421 0.83501 D46 0.99849 0.00004 0.00000 0.00402 0.00402 1.00250 D47 -1.25006 0.00003 0.00000 0.00433 0.00433 -1.24572 D48 2.93887 0.00006 0.00000 0.00422 0.00422 2.94309 D49 -3.04994 -0.00005 0.00000 0.00094 0.00094 -3.04900 D50 -1.04003 -0.00006 0.00000 0.00085 0.00084 -1.03919 D51 1.16497 -0.00006 0.00000 0.00095 0.00095 1.16591 D52 -1.24282 0.00001 0.00000 0.00117 0.00117 -1.24164 D53 0.76709 0.00000 0.00000 0.00108 0.00108 0.76817 D54 2.97209 0.00001 0.00000 0.00118 0.00118 2.97327 D55 1.48882 0.00001 0.00000 0.00212 0.00212 1.49094 D56 -2.78445 0.00000 0.00000 0.00202 0.00202 -2.78243 D57 -0.57946 0.00000 0.00000 0.00213 0.00213 -0.57733 D58 1.71623 -0.00004 0.00000 -0.00038 -0.00038 1.71585 D59 -1.17639 -0.00006 0.00000 -0.00054 -0.00054 -1.17693 D60 -0.06547 0.00003 0.00000 0.00045 0.00045 -0.06502 D61 -2.95808 0.00001 0.00000 0.00029 0.00029 -2.95779 D62 -2.78036 0.00002 0.00000 -0.00047 -0.00047 -2.78083 D63 0.61021 0.00001 0.00000 -0.00064 -0.00064 0.60958 D64 0.06784 -0.00001 0.00000 0.00069 0.00069 0.06853 D65 -3.09400 0.00002 0.00000 0.00076 0.00076 -3.09324 D66 -1.86473 -0.00004 0.00000 0.00064 0.00064 -1.86409 D67 1.25661 -0.00001 0.00000 0.00070 0.00070 1.25732 D68 2.77407 0.00001 0.00000 0.00211 0.00212 2.77618 D69 -0.38777 0.00004 0.00000 0.00218 0.00218 -0.38559 D70 0.00818 -0.00001 0.00000 -0.00232 -0.00232 0.00586 D71 2.05039 -0.00002 0.00000 -0.00233 -0.00233 2.04806 D72 -2.19473 -0.00003 0.00000 -0.00224 -0.00224 -2.19697 D73 -2.03386 0.00000 0.00000 -0.00234 -0.00234 -2.03619 D74 0.00835 -0.00001 0.00000 -0.00235 -0.00235 0.00600 D75 2.04642 -0.00002 0.00000 -0.00226 -0.00226 2.04416 D76 2.21026 0.00001 0.00000 -0.00203 -0.00203 2.20823 D77 -2.03072 0.00000 0.00000 -0.00204 -0.00204 -2.03276 D78 0.00735 -0.00001 0.00000 -0.00196 -0.00196 0.00540 D79 0.11848 -0.00001 0.00000 -0.00081 -0.00081 0.11767 D80 -3.04132 0.00000 0.00000 -0.00064 -0.00064 -3.04197 D81 -0.11653 0.00001 0.00000 0.00012 0.00012 -0.11641 D82 3.04310 -0.00001 0.00000 0.00006 0.00006 3.04316 D83 0.00227 0.00000 0.00000 -0.00051 -0.00051 0.00176 D84 2.89626 0.00001 0.00000 -0.00029 -0.00029 2.89597 D85 -2.89216 -0.00001 0.00000 -0.00067 -0.00067 -2.89283 D86 0.00182 -0.00001 0.00000 -0.00045 -0.00045 0.00138 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013681 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-1.794388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691564 0.236237 -0.005579 2 6 0 -2.465465 0.882501 1.237850 3 6 0 -2.437045 -1.843009 1.214929 4 6 0 -0.672482 -1.136716 -0.010065 5 1 0 -1.004211 0.868183 -0.801551 6 1 0 -0.965539 -1.772086 -0.810722 7 1 0 -2.295110 -2.900559 1.093024 8 1 0 -2.346710 1.944888 1.134472 9 6 0 -2.025286 -1.266761 2.558381 10 1 0 -2.759212 -1.622459 3.273636 11 1 0 -1.073804 -1.660655 2.880573 12 6 0 -2.037046 0.291944 2.570107 13 1 0 -2.771860 0.625608 3.294967 14 1 0 -1.089686 0.694762 2.893220 15 6 0 0.346788 0.706073 0.940808 16 6 0 0.376879 -1.582762 0.935869 17 8 0 0.886244 -0.432676 1.540419 18 8 0 0.767623 -2.672895 1.214812 19 8 0 0.709285 1.805000 1.223301 20 6 0 -3.362063 -1.182171 0.450458 21 1 0 -3.903848 -1.707632 -0.312437 22 6 0 -3.377327 0.215331 0.463044 23 1 0 -3.931609 0.742603 -0.289554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260642 0.000000 3 C 2.976509 2.725755 0.000000 4 C 1.373093 2.974781 2.261226 0.000000 5 H 1.063332 2.508910 3.670118 2.180852 0.000000 6 H 2.180981 3.673318 2.504720 1.063310 2.640568 7 H 3.690227 3.789662 1.073973 2.638346 4.411264 8 H 2.637938 1.073991 3.789829 3.689077 2.590326 9 C 3.257562 2.560643 1.518708 2.905840 4.109711 10 H 4.299206 3.241224 2.095402 3.920852 5.088268 11 H 3.474793 3.332102 2.160105 2.965023 4.467427 12 C 2.906473 1.518950 2.560182 3.249676 3.573077 13 H 3.920822 2.095615 3.245417 4.293764 4.468208 14 H 2.961720 2.160617 3.327510 3.457953 3.699826 15 C 1.481408 2.833395 3.784533 2.310616 2.210722 16 C 2.310120 3.774605 2.839678 1.481522 3.306534 17 O 2.308036 3.613197 3.624808 2.308527 3.278852 18 O 3.475864 4.805646 3.310378 2.435995 4.443461 19 O 2.435887 3.306094 4.817409 3.476229 2.813134 20 C 3.058009 2.384690 1.369956 2.729101 3.366147 21 H 3.767168 3.343819 2.121953 3.295315 3.909214 22 C 2.726420 1.370012 2.384581 3.060727 2.767146 23 H 3.291647 2.121818 3.344037 3.772514 2.974487 6 7 8 9 10 6 H 0.000000 7 H 2.581755 0.000000 8 H 4.416709 4.845899 0.000000 9 C 3.567811 2.211192 3.527821 0.000000 10 H 4.463366 2.569825 4.179969 1.084785 0.000000 11 H 3.694564 2.494851 4.203463 1.079017 1.731057 12 C 4.103456 3.527101 2.211146 1.558793 2.163657 13 H 5.086100 4.184458 2.566903 2.163560 2.248203 14 H 4.451959 4.197629 2.497222 2.198873 2.881241 15 C 3.306257 4.473320 2.971043 3.483584 4.528949 16 C 2.210997 2.983423 4.461132 2.915956 3.911752 17 O 3.278869 4.051126 4.033558 3.195145 4.208203 18 O 2.813910 3.073596 5.570408 3.403341 4.216721 19 O 4.442728 5.584411 3.060485 4.323891 5.289784 20 C 2.771625 2.122295 3.358172 2.497493 2.920208 21 H 2.980957 2.446719 4.226007 3.459040 3.765284 22 C 3.374764 3.358100 2.122347 2.900871 3.414522 23 H 3.923373 4.226380 2.446476 3.972701 4.434451 11 12 13 14 15 11 H 0.000000 12 C 2.199288 0.000000 13 H 2.877867 1.084760 0.000000 14 H 2.355505 1.078961 1.730865 0.000000 15 C 3.373748 2.916982 3.908261 2.423943 0.000000 16 C 2.427432 3.465876 4.511851 3.342029 2.289039 17 O 2.673151 3.182916 4.192866 2.646788 1.395455 18 O 2.681462 4.300379 5.266412 4.196160 3.416080 19 O 4.235177 3.412559 4.219140 2.693984 1.191153 20 C 3.372023 2.901999 3.421642 3.828011 4.190643 21 H 4.266928 3.973954 4.442833 4.895636 5.046237 22 C 3.830143 2.498387 2.924842 3.371782 3.786571 23 H 4.898205 3.459787 3.769283 4.267185 4.451944 16 17 18 19 20 16 C 0.000000 17 O 1.395576 0.000000 18 O 1.191167 2.266864 0.000000 19 O 3.416144 2.266951 4.478282 0.000000 20 C 3.791542 4.449480 4.456546 5.108459 0.000000 21 H 4.460772 5.291840 5.008679 5.998173 1.073149 22 C 4.189364 4.445074 5.107603 4.450330 1.397642 23 H 5.046985 5.285999 6.000960 4.995530 2.139336 21 22 23 21 H 0.000000 22 C 2.139248 0.000000 23 H 2.450500 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.388719 -0.688443 -1.140672 2 6 0 1.362519 -1.367546 0.117296 3 6 0 1.383111 1.358056 0.097095 4 6 0 -0.383172 0.684635 -1.143828 5 1 0 -0.080577 -1.325146 -1.934606 6 1 0 -0.071880 1.315400 -1.941238 7 1 0 1.261195 2.418093 -0.024878 8 1 0 1.225655 -2.427538 0.011743 9 6 0 0.949511 0.788025 1.436321 10 1 0 1.683485 1.129848 2.158261 11 1 0 0.002488 1.198602 1.750730 12 6 0 0.933254 -0.770651 1.446453 13 1 0 1.655688 -1.118103 2.177255 14 1 0 -0.023923 -1.156733 1.760951 15 6 0 -1.443453 -1.140483 -0.203780 16 6 0 -1.432508 1.148528 -0.206489 17 8 0 -1.967588 0.007189 0.392397 18 8 0 -1.806061 2.245226 0.070262 19 8 0 -1.827999 -2.233001 0.074383 20 6 0 2.302714 0.681465 -0.660094 21 1 0 2.860391 1.197846 -1.417718 22 6 0 2.292840 -0.716098 -0.648896 23 1 0 2.844070 -1.252514 -1.397263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022802 0.9008177 0.6865301 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2744004656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001142 -0.000169 -0.001079 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590225 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0019 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 0.000037880 0.000012230 -0.000021296 2 6 -0.000016007 -0.000011680 0.000024212 3 6 -0.000025893 -0.000004622 0.000028939 4 6 0.000045601 0.000028823 -0.000065035 5 1 -0.000033658 0.000020967 0.000043139 6 1 0.000005900 -0.000007686 0.000006486 7 1 0.000004802 0.000002137 -0.000009624 8 1 0.000031834 -0.000008033 -0.000027858 9 6 0.000007522 0.000024726 0.000003403 10 1 -0.000000122 0.000002828 0.000006417 11 1 0.000002600 -0.000007982 -0.000008996 12 6 0.000028591 0.000038989 -0.000001782 13 1 -0.000009755 -0.000003748 -0.000008271 14 1 -0.000030066 -0.000004663 0.000021631 15 6 -0.000010072 -0.000017972 -0.000010005 16 6 -0.000041738 -0.000002110 0.000011946 17 8 0.000001480 -0.000021918 0.000012131 18 8 0.000012859 -0.000005685 -0.000007412 19 8 0.000006617 0.000003701 -0.000001095 20 6 0.000005979 -0.000004646 0.000000496 21 1 -0.000003256 -0.000002864 0.000004275 22 6 -0.000035070 -0.000027033 0.000009806 23 1 0.000013971 -0.000003761 -0.000011505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065035 RMS 0.000020097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037565 RMS 0.000009641 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05428 0.00216 0.00756 0.01004 0.01442 Eigenvalues --- 0.01867 0.01939 0.02115 0.02128 0.02589 Eigenvalues --- 0.02810 0.03035 0.03537 0.04306 0.04354 Eigenvalues --- 0.04760 0.05060 0.05268 0.05447 0.05754 Eigenvalues --- 0.05804 0.06203 0.06260 0.06559 0.08059 Eigenvalues --- 0.08789 0.09089 0.09747 0.10923 0.12418 Eigenvalues --- 0.12491 0.13261 0.14178 0.14258 0.16878 Eigenvalues --- 0.17318 0.18415 0.22002 0.22917 0.26071 Eigenvalues --- 0.26868 0.27648 0.28241 0.30160 0.33817 Eigenvalues --- 0.35787 0.36180 0.36614 0.37202 0.37722 Eigenvalues --- 0.38840 0.39733 0.39762 0.39824 0.39854 Eigenvalues --- 0.40056 0.42285 0.42478 0.48619 0.49637 Eigenvalues --- 0.51883 1.01682 1.03184 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D38 1 0.58741 0.56154 0.14274 -0.14080 0.13287 D63 D62 D39 D57 D17 1 -0.12774 -0.12705 0.12466 0.12217 -0.12186 RFO step: Lambda0=8.119024272D-09 Lambda=-1.18939731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276530 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27199 0.00000 0.00000 -0.00070 -0.00070 4.27129 R2 2.59477 0.00000 0.00000 0.00013 0.00013 2.59490 R3 2.00941 -0.00001 0.00000 -0.00004 -0.00004 2.00937 R4 2.79946 0.00000 0.00000 0.00004 0.00004 2.79949 R5 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02954 R6 2.87040 -0.00001 0.00000 -0.00014 -0.00014 2.87026 R7 2.58895 0.00002 0.00000 0.00011 0.00011 2.58905 R8 4.27310 0.00004 0.00000 -0.00076 -0.00076 4.27234 R9 2.02951 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.86994 0.00001 0.00000 0.00013 0.00013 2.87007 R11 2.58884 -0.00001 0.00000 0.00017 0.00017 2.58902 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00936 R13 2.79967 -0.00001 0.00000 -0.00007 -0.00007 2.79960 R14 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04993 R15 2.03905 0.00000 0.00000 -0.00005 -0.00005 2.03900 R16 2.94569 0.00000 0.00000 0.00005 0.00005 2.94575 R17 2.04990 0.00000 0.00000 0.00002 0.00002 2.04992 R18 2.03894 -0.00002 0.00000 0.00004 0.00004 2.03898 R19 2.63703 0.00002 0.00000 0.00004 0.00004 2.63706 R20 2.25095 0.00001 0.00000 0.00002 0.00002 2.25097 R21 2.63726 -0.00001 0.00000 -0.00006 -0.00006 2.63719 R22 2.25098 0.00001 0.00000 0.00000 0.00000 2.25098 R23 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R24 2.64116 -0.00001 0.00000 -0.00018 -0.00018 2.64099 R25 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.87397 0.00001 0.00000 0.00027 0.00027 1.87424 A2 1.58191 -0.00002 0.00000 -0.00176 -0.00176 1.58016 A3 1.67896 0.00001 0.00000 0.00148 0.00148 1.68044 A4 2.20917 0.00001 0.00000 0.00030 0.00030 2.20947 A5 1.88543 -0.00001 0.00000 -0.00022 -0.00022 1.88521 A6 2.08957 0.00001 0.00000 0.00006 0.00006 2.08963 A7 1.71437 -0.00002 0.00000 -0.00058 -0.00058 1.71379 A8 1.72133 0.00002 0.00000 0.00016 0.00016 1.72148 A9 1.64285 -0.00001 0.00000 0.00070 0.00070 1.64355 A10 2.02398 -0.00001 0.00000 0.00021 0.00021 2.02419 A11 2.09541 0.00001 0.00000 0.00003 0.00003 2.09544 A12 2.08797 0.00000 0.00000 -0.00037 -0.00037 2.08760 A13 1.71424 -0.00001 0.00000 -0.00015 -0.00014 1.71409 A14 1.72049 0.00001 0.00000 0.00052 0.00052 1.72101 A15 1.64480 0.00000 0.00000 -0.00059 -0.00059 1.64421 A16 2.02440 0.00001 0.00000 0.00003 0.00003 2.02443 A17 2.09543 -0.00001 0.00000 -0.00002 -0.00002 2.09541 A18 2.08710 0.00000 0.00000 0.00009 0.00009 2.08719 A19 1.87518 -0.00001 0.00000 -0.00022 -0.00023 1.87495 A20 2.20944 0.00001 0.00000 0.00023 0.00023 2.20967 A21 1.88473 0.00001 0.00000 0.00015 0.00015 1.88488 A22 1.57700 0.00001 0.00000 0.00081 0.00081 1.57781 A23 1.68383 -0.00001 0.00000 -0.00128 -0.00128 1.68255 A24 2.08988 -0.00001 0.00000 -0.00015 -0.00015 2.08973 A25 1.84982 0.00000 0.00000 0.00005 0.00005 1.84987 A26 1.94412 0.00000 0.00000 0.00015 0.00016 1.94427 A27 1.96494 0.00000 0.00000 0.00003 0.00002 1.96497 A28 1.85461 0.00000 0.00000 -0.00008 -0.00008 1.85453 A29 1.89422 0.00000 0.00000 -0.00007 -0.00007 1.89415 A30 1.94920 0.00000 0.00000 -0.00009 -0.00009 1.94911 A31 1.96525 -0.00001 0.00000 -0.00012 -0.00012 1.96513 A32 1.84984 0.00000 0.00000 -0.00012 -0.00012 1.84973 A33 1.94460 0.00001 0.00000 -0.00002 -0.00002 1.94458 A34 1.89411 0.00001 0.00000 -0.00006 -0.00006 1.89405 A35 1.94867 0.00000 0.00000 0.00023 0.00023 1.94890 A36 1.85441 -0.00001 0.00000 0.00008 0.00008 1.85450 A37 1.86153 0.00000 0.00000 0.00012 0.00012 1.86165 A38 2.28818 0.00000 0.00000 -0.00004 -0.00004 2.28814 A39 2.13330 0.00000 0.00000 -0.00008 -0.00008 2.13322 A40 1.86188 0.00000 0.00000 -0.00007 -0.00007 1.86181 A41 2.28816 0.00000 0.00000 -0.00001 -0.00001 2.28815 A42 2.13297 0.00000 0.00000 0.00008 0.00008 2.13305 A43 1.92331 -0.00001 0.00000 -0.00003 -0.00003 1.92328 A44 2.09600 0.00000 0.00000 -0.00011 -0.00011 2.09589 A45 2.07679 0.00000 0.00000 0.00003 0.00003 2.07683 A46 2.08344 0.00000 0.00000 0.00006 0.00006 2.08350 A47 2.07688 0.00000 0.00000 -0.00011 -0.00011 2.07677 A48 2.09569 0.00000 0.00000 0.00008 0.00008 2.09577 A49 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08357 D1 -3.13164 0.00001 0.00000 0.00365 0.00365 -3.12799 D2 1.09218 0.00001 0.00000 0.00353 0.00353 1.09571 D3 -1.01652 0.00001 0.00000 0.00373 0.00373 -1.01279 D4 -0.88201 0.00001 0.00000 0.00333 0.00333 -0.87869 D5 -2.94139 0.00002 0.00000 0.00321 0.00321 -2.93817 D6 1.23310 0.00001 0.00000 0.00341 0.00341 1.23651 D7 1.21234 0.00001 0.00000 0.00326 0.00326 1.21561 D8 -0.84703 0.00002 0.00000 0.00315 0.00315 -0.84388 D9 -2.95572 0.00002 0.00000 0.00335 0.00335 -2.95238 D10 0.00784 -0.00001 0.00000 -0.00421 -0.00421 0.00363 D11 1.82238 -0.00001 0.00000 -0.00320 -0.00320 1.81918 D12 -1.79123 0.00000 0.00000 -0.00274 -0.00274 -1.79397 D13 -1.81215 0.00001 0.00000 -0.00223 -0.00223 -1.81438 D14 0.00239 0.00001 0.00000 -0.00122 -0.00122 0.00117 D15 2.67197 0.00002 0.00000 -0.00076 -0.00076 2.67121 D16 1.80122 0.00000 0.00000 -0.00253 -0.00253 1.79869 D17 -2.66742 0.00000 0.00000 -0.00152 -0.00152 -2.66894 D18 0.00215 0.00001 0.00000 -0.00106 -0.00106 0.00110 D19 1.85750 0.00000 0.00000 0.00144 0.00144 1.85894 D20 -1.26384 0.00001 0.00000 0.00133 0.00133 -1.26251 D21 -0.07209 -0.00001 0.00000 0.00063 0.00063 -0.07146 D22 3.08976 0.00000 0.00000 0.00051 0.00052 3.09027 D23 -2.77994 -0.00002 0.00000 0.00027 0.00027 -2.77967 D24 0.38191 -0.00001 0.00000 0.00015 0.00015 0.38206 D25 -1.17306 0.00000 0.00000 0.00191 0.00191 -1.17114 D26 3.04180 0.00000 0.00000 0.00213 0.00213 3.04393 D27 1.03197 0.00000 0.00000 0.00210 0.00210 1.03407 D28 -2.98089 0.00002 0.00000 0.00243 0.00243 -2.97846 D29 1.23397 0.00001 0.00000 0.00264 0.00264 1.23661 D30 -0.77587 0.00001 0.00000 0.00262 0.00262 -0.77325 D31 0.56862 0.00001 0.00000 0.00274 0.00274 0.57136 D32 -1.49971 0.00001 0.00000 0.00296 0.00296 -1.49675 D33 2.77364 0.00001 0.00000 0.00294 0.00293 2.77658 D34 1.17757 0.00001 0.00000 -0.00020 -0.00020 1.17737 D35 -1.71488 0.00002 0.00000 0.00004 0.00003 -1.71485 D36 2.95740 -0.00001 0.00000 -0.00045 -0.00045 2.95695 D37 0.06494 -0.00001 0.00000 -0.00021 -0.00021 0.06473 D38 -0.60893 -0.00001 0.00000 -0.00074 -0.00074 -0.60966 D39 2.78180 0.00000 0.00000 -0.00050 -0.00050 2.78131 D40 3.11804 0.00000 0.00000 0.00359 0.00359 3.12163 D41 0.86981 -0.00001 0.00000 0.00308 0.00308 0.87289 D42 -1.22456 0.00001 0.00000 0.00321 0.00321 -1.22135 D43 -1.10558 0.00002 0.00000 0.00371 0.00371 -1.10186 D44 2.92938 0.00001 0.00000 0.00320 0.00320 2.93258 D45 0.83501 0.00002 0.00000 0.00333 0.00333 0.83834 D46 1.00250 0.00001 0.00000 0.00377 0.00377 1.00627 D47 -1.24572 0.00001 0.00000 0.00325 0.00325 -1.24247 D48 2.94309 0.00002 0.00000 0.00339 0.00339 2.94648 D49 -3.04900 0.00000 0.00000 0.00154 0.00154 -3.04746 D50 -1.03919 -0.00001 0.00000 0.00156 0.00156 -1.03763 D51 1.16591 0.00000 0.00000 0.00159 0.00158 1.16750 D52 -1.24164 0.00000 0.00000 0.00166 0.00166 -1.23998 D53 0.76817 0.00000 0.00000 0.00168 0.00168 0.76984 D54 2.97327 0.00000 0.00000 0.00171 0.00171 2.97497 D55 1.49094 0.00000 0.00000 0.00190 0.00190 1.49285 D56 -2.78243 -0.00001 0.00000 0.00192 0.00192 -2.78051 D57 -0.57733 0.00000 0.00000 0.00195 0.00195 -0.57538 D58 1.71585 -0.00001 0.00000 -0.00024 -0.00024 1.71561 D59 -1.17693 0.00000 0.00000 -0.00015 -0.00014 -1.17708 D60 -0.06502 0.00000 0.00000 0.00029 0.00029 -0.06472 D61 -2.95779 0.00001 0.00000 0.00039 0.00039 -2.95740 D62 -2.78083 0.00000 0.00000 0.00003 0.00003 -2.78080 D63 0.60958 0.00001 0.00000 0.00012 0.00012 0.60970 D64 0.06853 -0.00001 0.00000 0.00112 0.00112 0.06965 D65 -3.09324 0.00000 0.00000 0.00111 0.00111 -3.09214 D66 -1.86409 0.00001 0.00000 0.00182 0.00182 -1.86227 D67 1.25732 0.00001 0.00000 0.00181 0.00181 1.25913 D68 2.77618 0.00001 0.00000 0.00165 0.00165 2.77784 D69 -0.38559 0.00001 0.00000 0.00164 0.00164 -0.38395 D70 0.00586 -0.00001 0.00000 -0.00308 -0.00308 0.00278 D71 2.04806 -0.00001 0.00000 -0.00334 -0.00334 2.04472 D72 -2.19697 -0.00001 0.00000 -0.00314 -0.00314 -2.20011 D73 -2.03619 0.00000 0.00000 -0.00311 -0.00311 -2.03930 D74 0.00600 0.00000 0.00000 -0.00337 -0.00337 0.00264 D75 2.04416 -0.00001 0.00000 -0.00317 -0.00317 2.04099 D76 2.20823 -0.00001 0.00000 -0.00292 -0.00292 2.20531 D77 -2.03276 -0.00001 0.00000 -0.00318 -0.00318 -2.03594 D78 0.00540 -0.00001 0.00000 -0.00298 -0.00298 0.00241 D79 0.11767 0.00000 0.00000 0.00010 0.00010 0.11776 D80 -3.04197 0.00000 0.00000 0.00020 0.00020 -3.04177 D81 -0.11641 0.00001 0.00000 -0.00071 -0.00071 -0.11712 D82 3.04316 0.00000 0.00000 -0.00070 -0.00070 3.04246 D83 0.00176 0.00000 0.00000 -0.00075 -0.00075 0.00101 D84 2.89597 -0.00001 0.00000 -0.00098 -0.00098 2.89499 D85 -2.89283 0.00000 0.00000 -0.00063 -0.00063 -2.89347 D86 0.00138 -0.00001 0.00000 -0.00086 -0.00086 0.00052 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011895 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-5.906336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691032 0.236868 -0.004207 2 6 0 -2.466338 0.882891 1.236667 3 6 0 -2.435626 -1.842499 1.216052 4 6 0 -0.673286 -1.136161 -0.011374 5 1 0 -1.002987 0.870918 -0.798746 6 1 0 -0.967873 -1.769888 -0.812769 7 1 0 -2.292855 -2.900032 1.094970 8 1 0 -2.347837 1.945168 1.131947 9 6 0 -2.023573 -1.264680 2.558819 10 1 0 -2.755772 -1.621751 3.275149 11 1 0 -1.070807 -1.656097 2.880156 12 6 0 -2.039011 0.294026 2.569941 13 1 0 -2.776155 0.626172 3.293144 14 1 0 -1.093290 0.699418 2.894697 15 6 0 0.347578 0.703534 0.943495 16 6 0 0.376276 -1.585263 0.932831 17 8 0 0.886243 -0.437055 1.540358 18 8 0 0.766715 -2.676334 1.208518 19 8 0 0.710898 1.801491 1.228724 20 6 0 -3.361500 -1.183037 0.451267 21 1 0 -3.903214 -1.709757 -0.310811 22 6 0 -3.377667 0.214376 0.462294 23 1 0 -3.931933 0.740439 -0.291163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260271 0.000000 3 C 2.975972 2.725641 0.000000 4 C 1.373162 2.974763 2.260825 0.000000 5 H 1.063311 2.506880 3.670763 2.181060 0.000000 6 H 2.181165 3.671896 2.505132 1.063309 2.641076 7 H 3.689738 3.789549 1.073974 2.637848 4.412480 8 H 2.637070 1.073984 3.789618 3.688616 2.586544 9 C 3.255674 2.560506 1.518778 2.906146 4.107995 10 H 4.297881 3.242284 2.095495 3.920941 5.087462 11 H 3.470892 3.330919 2.160258 2.964676 4.463712 12 C 2.906295 1.518878 2.560285 3.251742 3.571303 13 H 3.920691 2.095468 3.244165 4.295080 4.466272 14 H 2.963006 2.160552 3.328822 3.462802 3.698526 15 C 1.481428 2.834827 3.781904 2.310501 2.210758 16 C 2.310270 3.776845 2.837812 1.481484 3.306592 17 O 2.308170 3.615838 3.621500 2.308409 3.278932 18 O 3.475984 4.808482 3.309127 2.435953 4.443416 19 O 2.435893 3.307374 4.814503 3.476149 2.813185 20 C 3.058592 2.384581 1.370048 2.728137 3.368063 21 H 3.768483 3.343819 2.121968 3.294103 3.912707 22 C 2.726928 1.370068 2.384602 3.059737 2.767738 23 H 3.292319 2.121915 3.343980 3.770768 2.975464 6 7 8 9 10 6 H 0.000000 7 H 2.583074 0.000000 8 H 4.414505 4.845653 0.000000 9 C 3.568942 2.211276 3.527639 0.000000 10 H 4.464258 2.569333 4.181224 1.084778 0.000000 11 H 3.696111 2.495528 4.201922 1.078993 1.730984 12 C 4.104852 3.527319 2.211215 1.558822 2.163623 13 H 5.086207 4.183259 2.567874 2.163546 2.248087 14 H 4.456288 4.199287 2.496611 2.199073 2.880349 15 C 3.306462 4.469957 2.973623 3.479295 4.524858 16 C 2.210870 2.979793 4.463674 2.916485 3.911203 17 O 3.278932 4.046145 4.037457 3.192061 4.204435 18 O 2.813546 3.069837 5.573560 3.406139 4.217941 19 O 4.443053 5.580748 3.063637 4.318321 5.284339 20 C 2.769771 2.122364 3.358051 2.497698 2.921247 21 H 2.978557 2.446677 4.226018 3.459179 3.766095 22 C 3.371972 3.358069 2.122411 2.901137 3.416177 23 H 3.919115 4.226224 2.446625 3.973001 4.436425 11 12 13 14 15 11 H 0.000000 12 C 2.199235 0.000000 13 H 2.878805 1.084769 0.000000 14 H 2.355667 1.078980 1.730941 0.000000 15 C 3.366056 2.916991 3.909545 2.425553 0.000000 16 C 2.427168 3.470659 4.516563 3.350867 2.289002 17 O 2.666677 3.186163 4.197126 2.654120 1.395474 18 O 2.685469 4.306810 5.272962 4.206961 3.416053 19 O 4.225709 3.410765 4.219330 2.691678 1.191162 20 C 3.372027 2.901633 3.419376 3.828677 4.190311 21 H 4.267045 3.973554 4.440193 4.896435 5.046434 22 C 3.829664 2.498104 2.923201 3.371977 3.787913 23 H 4.897620 3.459531 3.767776 4.267233 4.454207 16 17 18 19 20 16 C 0.000000 17 O 1.395542 0.000000 18 O 1.191168 2.266886 0.000000 19 O 3.416084 2.266926 4.478219 0.000000 20 C 3.790074 4.448138 4.454831 5.108452 0.000000 21 H 4.458271 5.290132 5.005083 5.999089 1.073150 22 C 4.189534 4.446067 5.107734 4.452271 1.397550 23 H 5.046555 5.287323 6.000055 4.999177 2.139241 21 22 23 21 H 0.000000 22 C 2.139200 0.000000 23 H 2.450443 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.387356 -0.687586 -1.141291 2 6 0 1.367406 -1.365240 0.111873 3 6 0 1.377828 1.360364 0.102264 4 6 0 -0.384406 0.685572 -1.142933 5 1 0 -0.078207 -1.323075 -1.935778 6 1 0 -0.073513 1.317995 -1.939182 7 1 0 1.252002 2.420404 -0.015649 8 1 0 1.233852 -2.425184 0.001764 9 6 0 0.945715 0.783443 1.439098 10 1 0 1.677068 1.126572 2.163065 11 1 0 -0.003764 1.187875 1.753980 12 6 0 0.937634 -0.775351 1.443907 13 1 0 1.663515 -1.121456 2.171940 14 1 0 -0.016805 -1.167751 1.758975 15 6 0 -1.440898 -1.142349 -0.204344 16 6 0 -1.435107 1.146645 -0.205790 17 8 0 -1.967427 0.003824 0.392651 18 8 0 -1.811440 2.242360 0.071091 19 8 0 -1.823092 -2.235843 0.073260 20 6 0 2.300170 0.690100 -0.657383 21 1 0 2.856210 1.211651 -1.412668 22 6 0 2.295242 -0.707430 -0.651995 23 1 0 2.847939 -1.238759 -1.402905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022907 0.9008077 0.6865356 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2773502198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001136 -0.000032 -0.001176 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591007 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0019 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 -0.000038953 0.000008202 0.000019615 2 6 0.000032986 -0.000002940 -0.000000255 3 6 0.000007537 0.000037169 -0.000000354 4 6 -0.000003167 -0.000024669 0.000002642 5 1 0.000016820 -0.000001382 -0.000006930 6 1 0.000029288 0.000016936 -0.000017627 7 1 0.000003843 0.000000740 0.000002143 8 1 -0.000002361 -0.000000494 0.000001337 9 6 0.000017211 0.000004985 -0.000005330 10 1 -0.000004022 0.000001361 -0.000001778 11 1 0.000014431 -0.000003783 -0.000008964 12 6 0.000004827 0.000023227 0.000004312 13 1 0.000002502 -0.000001859 0.000002656 14 1 -0.000011378 -0.000007070 -0.000000243 15 6 -0.000007088 0.000001745 -0.000005738 16 6 -0.000027348 -0.000007432 0.000003621 17 8 0.000005660 -0.000010825 0.000001469 18 8 0.000002403 -0.000004100 0.000002113 19 8 -0.000007365 0.000001128 0.000007694 20 6 -0.000026614 -0.000020611 0.000013187 21 1 0.000001024 -0.000000184 -0.000001535 22 6 -0.000015466 -0.000008205 -0.000007745 23 1 0.000005230 -0.000001940 -0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038953 RMS 0.000012808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026890 RMS 0.000008410 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00135 0.00755 0.01021 0.01438 Eigenvalues --- 0.01864 0.01932 0.02115 0.02119 0.02587 Eigenvalues --- 0.02788 0.03030 0.03539 0.04280 0.04351 Eigenvalues --- 0.04758 0.05055 0.05235 0.05447 0.05754 Eigenvalues --- 0.05798 0.06202 0.06261 0.06560 0.08070 Eigenvalues --- 0.08795 0.09120 0.09747 0.10940 0.12417 Eigenvalues --- 0.12491 0.13252 0.14177 0.14258 0.16868 Eigenvalues --- 0.17319 0.18416 0.22000 0.22912 0.26067 Eigenvalues --- 0.26862 0.27646 0.28240 0.30163 0.33788 Eigenvalues --- 0.35787 0.36179 0.36614 0.37201 0.37719 Eigenvalues --- 0.38838 0.39732 0.39758 0.39824 0.39855 Eigenvalues --- 0.40041 0.42283 0.42480 0.48612 0.49607 Eigenvalues --- 0.51882 1.01681 1.03184 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D38 1 0.58267 0.56162 0.14238 -0.14057 0.13275 D63 D62 D39 D17 D31 1 -0.12868 -0.12624 0.12410 -0.12378 -0.12282 RFO step: Lambda0=4.369262348D-09 Lambda=-3.59058774D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181146 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27129 -0.00002 0.00000 0.00002 0.00002 4.27131 R2 2.59490 -0.00001 0.00000 0.00000 0.00000 2.59490 R3 2.00937 0.00000 0.00000 0.00000 0.00000 2.00936 R4 2.79949 -0.00001 0.00000 0.00003 0.00003 2.79952 R5 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02952 R6 2.87026 -0.00001 0.00000 -0.00007 -0.00007 2.87019 R7 2.58905 0.00002 0.00000 0.00000 0.00000 2.58906 R8 4.27234 -0.00001 0.00000 0.00009 0.00009 4.27243 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87007 0.00000 0.00000 0.00004 0.00004 2.87012 R11 2.58902 0.00000 0.00000 0.00001 0.00001 2.58903 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R13 2.79960 -0.00001 0.00000 -0.00010 -0.00010 2.79950 R14 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R15 2.03900 0.00001 0.00000 -0.00003 -0.00003 2.03897 R16 2.94575 0.00000 0.00000 0.00003 0.00003 2.94577 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R18 2.03898 -0.00001 0.00000 -0.00001 -0.00001 2.03896 R19 2.63706 0.00002 0.00000 0.00005 0.00005 2.63711 R20 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R21 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R22 2.25098 0.00001 0.00000 0.00000 0.00000 2.25099 R23 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R24 2.64099 0.00000 0.00000 0.00002 0.00002 2.64100 R25 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.87424 0.00001 0.00000 0.00029 0.00029 1.87453 A2 1.58016 0.00001 0.00000 -0.00070 -0.00070 1.57946 A3 1.68044 -0.00002 0.00000 0.00060 0.00060 1.68103 A4 2.20947 -0.00001 0.00000 0.00008 0.00008 2.20955 A5 1.88521 0.00000 0.00000 -0.00013 -0.00013 1.88508 A6 2.08963 0.00001 0.00000 0.00002 0.00002 2.08965 A7 1.71379 0.00000 0.00000 -0.00027 -0.00027 1.71352 A8 1.72148 -0.00002 0.00000 0.00003 0.00003 1.72152 A9 1.64355 0.00001 0.00000 0.00038 0.00038 1.64393 A10 2.02419 -0.00001 0.00000 0.00011 0.00011 2.02430 A11 2.09544 0.00000 0.00000 0.00002 0.00002 2.09546 A12 2.08760 0.00001 0.00000 -0.00019 -0.00019 2.08742 A13 1.71409 0.00000 0.00000 -0.00017 -0.00017 1.71393 A14 1.72101 -0.00002 0.00000 0.00013 0.00013 1.72113 A15 1.64421 0.00002 0.00000 -0.00026 -0.00026 1.64395 A16 2.02443 0.00000 0.00000 -0.00006 -0.00006 2.02437 A17 2.09541 -0.00001 0.00000 -0.00002 -0.00002 2.09539 A18 2.08719 0.00001 0.00000 0.00021 0.00021 2.08740 A19 1.87495 -0.00001 0.00000 -0.00033 -0.00033 1.87462 A20 2.20967 -0.00001 0.00000 -0.00003 -0.00003 2.20964 A21 1.88488 0.00001 0.00000 0.00014 0.00014 1.88502 A22 1.57781 0.00003 0.00000 0.00105 0.00105 1.57886 A23 1.68255 -0.00002 0.00000 -0.00102 -0.00102 1.68153 A24 2.08973 0.00000 0.00000 -0.00006 -0.00006 2.08967 A25 1.84987 0.00000 0.00000 -0.00003 -0.00003 1.84984 A26 1.94427 -0.00001 0.00000 0.00014 0.00014 1.94441 A27 1.96497 0.00001 0.00000 0.00001 0.00001 1.96498 A28 1.85453 0.00001 0.00000 -0.00002 -0.00002 1.85451 A29 1.89415 -0.00001 0.00000 -0.00006 -0.00006 1.89408 A30 1.94911 0.00000 0.00000 -0.00004 -0.00004 1.94907 A31 1.96513 -0.00001 0.00000 -0.00007 -0.00007 1.96505 A32 1.84973 0.00001 0.00000 0.00000 0.00000 1.84972 A33 1.94458 0.00000 0.00000 -0.00004 -0.00004 1.94454 A34 1.89405 0.00000 0.00000 -0.00001 -0.00001 1.89404 A35 1.94890 0.00000 0.00000 0.00010 0.00010 1.94899 A36 1.85450 0.00000 0.00000 0.00003 0.00003 1.85453 A37 1.86165 -0.00001 0.00000 0.00006 0.00006 1.86170 A38 2.28814 0.00000 0.00000 -0.00001 -0.00001 2.28813 A39 2.13322 0.00000 0.00000 -0.00004 -0.00004 2.13318 A40 1.86181 -0.00001 0.00000 -0.00006 -0.00006 1.86175 A41 2.28815 0.00000 0.00000 0.00002 0.00002 2.28817 A42 2.13305 0.00000 0.00000 0.00004 0.00004 2.13309 A43 1.92328 0.00000 0.00000 -0.00002 -0.00002 1.92326 A44 2.09589 0.00000 0.00000 -0.00005 -0.00005 2.09583 A45 2.07683 -0.00001 0.00000 -0.00003 -0.00003 2.07680 A46 2.08350 0.00000 0.00000 0.00002 0.00003 2.08352 A47 2.07677 0.00000 0.00000 -0.00005 -0.00005 2.07672 A48 2.09577 0.00000 0.00000 0.00006 0.00006 2.09583 A49 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 D1 -3.12799 0.00000 0.00000 0.00228 0.00228 -3.12571 D2 1.09571 0.00001 0.00000 0.00223 0.00223 1.09794 D3 -1.01279 0.00001 0.00000 0.00234 0.00234 -1.01045 D4 -0.87869 0.00000 0.00000 0.00215 0.00215 -0.87653 D5 -2.93817 0.00001 0.00000 0.00210 0.00210 -2.93607 D6 1.23651 0.00001 0.00000 0.00221 0.00221 1.23872 D7 1.21561 0.00001 0.00000 0.00212 0.00212 1.21773 D8 -0.84388 0.00002 0.00000 0.00207 0.00207 -0.84181 D9 -2.95238 0.00001 0.00000 0.00218 0.00218 -2.95020 D10 0.00363 0.00000 0.00000 -0.00265 -0.00265 0.00098 D11 1.81918 0.00002 0.00000 -0.00153 -0.00153 1.81765 D12 -1.79397 0.00002 0.00000 -0.00143 -0.00143 -1.79540 D13 -1.81438 -0.00002 0.00000 -0.00199 -0.00199 -1.81637 D14 0.00117 0.00000 0.00000 -0.00087 -0.00087 0.00030 D15 2.67121 0.00000 0.00000 -0.00077 -0.00077 2.67044 D16 1.79869 -0.00002 0.00000 -0.00191 -0.00191 1.79678 D17 -2.66894 0.00000 0.00000 -0.00079 -0.00079 -2.66973 D18 0.00110 0.00001 0.00000 -0.00069 -0.00069 0.00041 D19 1.85894 0.00000 0.00000 0.00102 0.00102 1.85996 D20 -1.26251 0.00001 0.00000 0.00099 0.00099 -1.26152 D21 -0.07146 0.00000 0.00000 0.00050 0.00050 -0.07095 D22 3.09027 0.00000 0.00000 0.00047 0.00047 3.09075 D23 -2.77967 0.00000 0.00000 0.00055 0.00055 -2.77912 D24 0.38206 0.00001 0.00000 0.00052 0.00052 0.38258 D25 -1.17114 0.00000 0.00000 0.00142 0.00142 -1.16972 D26 3.04393 0.00000 0.00000 0.00147 0.00147 3.04540 D27 1.03407 -0.00001 0.00000 0.00146 0.00146 1.03553 D28 -2.97846 0.00000 0.00000 0.00168 0.00168 -2.97678 D29 1.23661 0.00000 0.00000 0.00173 0.00173 1.23834 D30 -0.77325 0.00000 0.00000 0.00172 0.00172 -0.77152 D31 0.57136 0.00000 0.00000 0.00184 0.00184 0.57320 D32 -1.49675 0.00000 0.00000 0.00189 0.00189 -1.49486 D33 2.77658 0.00000 0.00000 0.00188 0.00188 2.77845 D34 1.17737 -0.00001 0.00000 -0.00001 -0.00001 1.17736 D35 -1.71485 -0.00001 0.00000 0.00004 0.00004 -1.71481 D36 2.95695 0.00000 0.00000 -0.00009 -0.00009 2.95686 D37 0.06473 0.00000 0.00000 -0.00004 -0.00004 0.06469 D38 -0.60966 0.00000 0.00000 -0.00023 -0.00023 -0.60990 D39 2.78131 0.00001 0.00000 -0.00018 -0.00018 2.78112 D40 3.12163 0.00000 0.00000 0.00229 0.00228 3.12391 D41 0.87289 0.00000 0.00000 0.00197 0.00197 0.87486 D42 -1.22135 0.00000 0.00000 0.00197 0.00197 -1.21938 D43 -1.10186 -0.00001 0.00000 0.00221 0.00221 -1.09965 D44 2.93258 0.00000 0.00000 0.00189 0.00189 2.93448 D45 0.83834 0.00000 0.00000 0.00189 0.00189 0.84023 D46 1.00627 0.00000 0.00000 0.00239 0.00239 1.00866 D47 -1.24247 0.00001 0.00000 0.00208 0.00208 -1.24039 D48 2.94648 0.00001 0.00000 0.00207 0.00207 2.94855 D49 -3.04746 0.00001 0.00000 0.00133 0.00133 -3.04613 D50 -1.03763 0.00001 0.00000 0.00135 0.00135 -1.03628 D51 1.16750 0.00002 0.00000 0.00142 0.00142 1.16892 D52 -1.23998 0.00000 0.00000 0.00119 0.00119 -1.23879 D53 0.76984 0.00000 0.00000 0.00121 0.00121 0.77106 D54 2.97497 0.00000 0.00000 0.00128 0.00128 2.97625 D55 1.49285 0.00000 0.00000 0.00150 0.00151 1.49435 D56 -2.78051 0.00000 0.00000 0.00153 0.00153 -2.77898 D57 -0.57538 0.00000 0.00000 0.00160 0.00160 -0.57379 D58 1.71561 0.00000 0.00000 -0.00028 -0.00028 1.71532 D59 -1.17708 0.00001 0.00000 -0.00002 -0.00002 -1.17710 D60 -0.06472 0.00000 0.00000 0.00008 0.00008 -0.06465 D61 -2.95740 0.00000 0.00000 0.00034 0.00034 -2.95707 D62 -2.78080 -0.00001 0.00000 -0.00024 -0.00024 -2.78105 D63 0.60970 0.00000 0.00000 0.00002 0.00002 0.60972 D64 0.06965 -0.00001 0.00000 0.00064 0.00063 0.07028 D65 -3.09214 0.00000 0.00000 0.00067 0.00067 -3.09147 D66 -1.86227 0.00001 0.00000 0.00135 0.00136 -1.86091 D67 1.25913 0.00001 0.00000 0.00138 0.00139 1.26052 D68 2.77784 -0.00001 0.00000 0.00074 0.00074 2.77857 D69 -0.38395 -0.00001 0.00000 0.00077 0.00077 -0.38318 D70 0.00278 -0.00001 0.00000 -0.00233 -0.00233 0.00045 D71 2.04472 0.00000 0.00000 -0.00238 -0.00238 2.04234 D72 -2.20011 0.00000 0.00000 -0.00229 -0.00229 -2.20241 D73 -2.03930 0.00000 0.00000 -0.00226 -0.00226 -2.04156 D74 0.00264 0.00000 0.00000 -0.00231 -0.00231 0.00033 D75 2.04099 0.00000 0.00000 -0.00222 -0.00222 2.03877 D76 2.20531 -0.00001 0.00000 -0.00216 -0.00216 2.20314 D77 -2.03594 0.00000 0.00000 -0.00222 -0.00222 -2.03815 D78 0.00241 0.00000 0.00000 -0.00213 -0.00213 0.00028 D79 0.11776 0.00000 0.00000 -0.00009 -0.00009 0.11767 D80 -3.04177 0.00000 0.00000 -0.00007 -0.00007 -3.04184 D81 -0.11712 0.00000 0.00000 -0.00031 -0.00031 -0.11743 D82 3.04246 0.00000 0.00000 -0.00034 -0.00034 3.04212 D83 0.00101 -0.00001 0.00000 -0.00070 -0.00070 0.00030 D84 2.89499 -0.00001 0.00000 -0.00074 -0.00074 2.89425 D85 -2.89347 0.00000 0.00000 -0.00043 -0.00043 -2.89390 D86 0.00052 0.00000 0.00000 -0.00047 -0.00047 0.00005 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007288 0.001800 NO RMS Displacement 0.001811 0.001200 NO Predicted change in Energy=-1.773483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690646 0.237134 -0.003475 2 6 0 -2.466972 0.883203 1.235932 3 6 0 -2.434884 -1.842097 1.216821 4 6 0 -0.673665 -1.135893 -0.012377 5 1 0 -1.001771 0.872433 -0.797341 6 1 0 -0.968847 -1.768423 -0.814496 7 1 0 -2.291609 -2.899628 1.096303 8 1 0 -2.348656 1.945415 1.130396 9 6 0 -2.022233 -1.263294 2.559005 10 1 0 -2.753078 -1.621364 3.276214 11 1 0 -1.068503 -1.653018 2.879478 12 6 0 -2.040243 0.295401 2.569824 13 1 0 -2.778819 0.626461 3.292066 14 1 0 -1.095602 0.702498 2.895567 15 6 0 0.347811 0.701842 0.945382 16 6 0 0.375748 -1.586947 0.930980 17 8 0 0.885953 -0.439920 1.540530 18 8 0 0.765945 -2.678603 1.204694 19 8 0 0.711409 1.799199 1.232581 20 6 0 -3.361326 -1.183567 0.451908 21 1 0 -3.903002 -1.711083 -0.309644 22 6 0 -3.377925 0.213858 0.461830 23 1 0 -3.932134 0.739140 -0.292212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260280 0.000000 3 C 2.975683 2.725556 0.000000 4 C 1.373161 2.975059 2.260872 0.000000 5 H 1.063309 2.506218 3.671421 2.181099 0.000000 6 H 2.181149 3.671478 2.506180 1.063306 2.641116 7 H 3.689427 3.789468 1.073976 2.637741 4.413391 8 H 2.636832 1.073978 3.789479 3.688629 2.584871 9 C 3.254338 2.560423 1.518800 2.906351 4.107035 10 H 4.296976 3.243064 2.095488 3.921030 5.087234 11 H 3.467978 3.330072 2.160365 2.964143 4.461094 12 C 2.906316 1.518841 2.560324 3.253291 3.570601 13 H 3.920794 2.095436 3.243256 4.296150 4.465608 14 H 2.963950 2.160486 3.329689 3.466101 3.698007 15 C 1.481444 2.835545 3.780039 2.310408 2.210783 16 C 2.310341 3.778319 2.836627 1.481431 3.306539 17 O 2.308251 3.617395 3.619233 2.308313 3.278935 18 O 3.476040 4.810322 3.308353 2.435917 4.443289 19 O 2.435906 3.307743 4.812322 3.476077 2.813266 20 C 3.059133 2.384555 1.370054 2.727884 3.369756 21 H 3.769419 3.343847 2.121941 3.293605 3.915296 22 C 2.727364 1.370070 2.384594 3.059366 2.768635 23 H 3.292813 2.121951 3.343908 3.769838 2.976566 6 7 8 9 10 6 H 0.000000 7 H 2.584662 0.000000 8 H 4.413510 4.845499 0.000000 9 C 3.570054 2.211256 3.527504 0.000000 10 H 4.465312 2.568837 4.182105 1.084775 0.000000 11 H 3.697119 2.495944 4.200809 1.078976 1.730952 12 C 4.106200 3.527416 2.211247 1.558837 2.163587 13 H 5.086778 4.182350 2.568559 2.163555 2.248028 14 H 4.459382 4.200369 2.496160 2.199149 2.879662 15 C 3.306504 4.467651 2.975170 3.476010 4.521678 16 C 2.210781 2.977458 4.465391 2.916424 3.910353 17 O 3.278925 4.042821 4.039892 3.189480 4.201304 18 O 2.813371 3.067448 5.575644 3.407521 4.218113 19 O 4.443164 5.578142 3.065259 4.314054 5.280090 20 C 2.769438 2.122359 3.358031 2.497876 2.922043 21 H 2.977823 2.446614 4.226072 3.459329 3.766796 22 C 3.370771 3.358040 2.122420 2.901383 3.417489 23 H 3.916851 4.226101 2.446695 3.973273 4.437997 11 12 13 14 15 11 H 0.000000 12 C 2.199205 0.000000 13 H 2.879485 1.084771 0.000000 14 H 2.355727 1.078973 1.730957 0.000000 15 C 3.360363 2.916643 3.910040 2.426244 0.000000 16 C 2.426288 3.473623 4.519424 3.356491 2.289005 17 O 2.661633 3.187910 4.199476 2.658535 1.395499 18 O 2.687364 4.310798 5.276923 4.213817 3.416063 19 O 4.218787 3.408990 4.218824 2.689528 1.191167 20 C 3.372019 2.901410 3.417896 3.829128 4.189985 21 H 4.267113 3.973310 4.438493 4.896964 5.046456 22 C 3.829318 2.497936 2.922226 3.372069 3.788543 23 H 4.897185 3.459394 3.766946 4.267223 4.455441 16 17 18 19 20 16 C 0.000000 17 O 1.395540 0.000000 18 O 1.191170 2.266911 0.000000 19 O 3.416082 2.266926 4.478221 0.000000 20 C 3.789187 4.447189 4.453783 5.108180 0.000000 21 H 4.456709 5.288960 5.002838 5.999444 1.073149 22 C 4.189637 4.446535 5.107821 4.453090 1.397559 23 H 5.046258 5.288014 5.999470 5.001120 2.139238 21 22 23 21 H 0.000000 22 C 2.139223 0.000000 23 H 2.450458 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.386385 -0.686914 -1.141977 2 6 0 1.370793 -1.363536 0.108373 3 6 0 1.374214 1.362017 0.105765 4 6 0 -0.385483 0.686247 -1.142572 5 1 0 -0.076776 -1.321399 -1.937085 6 1 0 -0.075302 1.319717 -1.938263 7 1 0 1.245698 2.422033 -0.009445 8 1 0 1.239614 -2.423460 -0.004693 9 6 0 0.942677 0.780533 1.440833 10 1 0 1.671969 1.124715 2.166372 11 1 0 -0.008614 1.180698 1.755640 12 6 0 0.940378 -0.778301 1.442210 13 1 0 1.668420 -1.123309 2.168606 14 1 0 -0.012203 -1.175026 1.757460 15 6 0 -1.438825 -1.143788 -0.204793 16 6 0 -1.436953 1.145216 -0.205344 17 8 0 -1.967164 0.001266 0.392809 18 8 0 -1.815278 2.240185 0.071781 19 8 0 -1.819056 -2.238034 0.072568 20 6 0 2.298519 0.696116 -0.655342 21 1 0 2.853457 1.221128 -1.409036 22 6 0 2.296909 -0.701441 -0.653881 23 1 0 2.850661 -1.229328 -1.406439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022678 0.9008760 0.6865871 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2879150035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000759 0.000004 -0.000859 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591213 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0019 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 -0.000031563 0.000000074 0.000018196 2 6 0.000026041 0.000008099 -0.000007852 3 6 0.000016841 0.000009843 -0.000015279 4 6 -0.000015190 -0.000018787 0.000020538 5 1 0.000017818 -0.000006899 -0.000013613 6 1 0.000007530 0.000010626 -0.000012282 7 1 0.000001644 -0.000000779 0.000005968 8 1 -0.000015832 0.000003678 0.000011885 9 6 0.000003209 0.000005581 -0.000004576 10 1 -0.000002169 0.000000220 -0.000002112 11 1 0.000009823 -0.000001746 -0.000004232 12 6 -0.000005277 0.000002399 0.000000201 13 1 0.000002679 0.000000836 0.000002887 14 1 0.000007053 -0.000000714 -0.000007160 15 6 -0.000001159 0.000002440 0.000001391 16 6 -0.000000795 -0.000006383 0.000003191 17 8 0.000004865 -0.000001001 -0.000006685 18 8 -0.000003675 0.000001969 0.000003314 19 8 -0.000008998 -0.000001909 0.000008349 20 6 -0.000014928 -0.000002709 0.000005038 21 1 0.000000726 0.000000421 -0.000001336 22 6 0.000001546 -0.000004527 -0.000005507 23 1 -0.000000187 -0.000000731 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031563 RMS 0.000009350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025137 RMS 0.000005798 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05515 0.00120 0.00752 0.01028 0.01436 Eigenvalues --- 0.01862 0.01929 0.02111 0.02118 0.02579 Eigenvalues --- 0.02792 0.03030 0.03533 0.04274 0.04352 Eigenvalues --- 0.04759 0.05066 0.05214 0.05449 0.05748 Eigenvalues --- 0.05827 0.06200 0.06261 0.06554 0.08070 Eigenvalues --- 0.08797 0.09115 0.09747 0.10955 0.12418 Eigenvalues --- 0.12493 0.13246 0.14176 0.14257 0.16854 Eigenvalues --- 0.17311 0.18413 0.21999 0.22892 0.26061 Eigenvalues --- 0.26855 0.27645 0.28239 0.30158 0.33739 Eigenvalues --- 0.35786 0.36177 0.36614 0.37198 0.37714 Eigenvalues --- 0.38836 0.39732 0.39755 0.39823 0.39854 Eigenvalues --- 0.40023 0.42282 0.42480 0.48605 0.49586 Eigenvalues --- 0.51880 1.01681 1.03184 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D38 1 -0.58131 -0.56214 -0.14194 0.14032 -0.13188 D63 D62 D31 D39 D17 1 0.12841 0.12458 0.12452 -0.12332 0.12290 RFO step: Lambda0=5.675690713D-09 Lambda=-4.46886137D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044727 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27131 -0.00001 0.00000 0.00032 0.00032 4.27163 R2 2.59490 0.00000 0.00000 -0.00004 -0.00004 2.59486 R3 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R4 2.79952 0.00000 0.00000 0.00000 0.00000 2.79953 R5 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R6 2.87019 -0.00001 0.00000 -0.00002 -0.00002 2.87017 R7 2.58906 0.00001 0.00000 -0.00004 -0.00004 2.58902 R8 4.27243 -0.00003 0.00000 0.00006 0.00006 4.27249 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87012 0.00000 0.00000 0.00002 0.00002 2.87014 R11 2.58903 0.00001 0.00000 -0.00003 -0.00003 2.58900 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R13 2.79950 0.00000 0.00000 -0.00001 -0.00001 2.79949 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R15 2.03897 0.00001 0.00000 0.00000 0.00000 2.03897 R16 2.94577 0.00000 0.00000 -0.00001 -0.00001 2.94577 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R18 2.03896 0.00000 0.00000 0.00000 0.00000 2.03897 R19 2.63711 0.00000 0.00000 0.00001 0.00001 2.63712 R20 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R21 2.63719 0.00000 0.00000 -0.00001 -0.00001 2.63718 R22 2.25099 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R24 2.64100 0.00000 0.00000 0.00004 0.00004 2.64104 R25 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.87453 0.00001 0.00000 0.00008 0.00008 1.87461 A2 1.57946 0.00001 0.00000 -0.00010 -0.00010 1.57936 A3 1.68103 -0.00002 0.00000 0.00007 0.00007 1.68110 A4 2.20955 -0.00001 0.00000 -0.00002 -0.00002 2.20953 A5 1.88508 0.00000 0.00000 -0.00002 -0.00002 1.88507 A6 2.08965 0.00000 0.00000 0.00002 0.00002 2.08967 A7 1.71352 0.00001 0.00000 0.00010 0.00010 1.71363 A8 1.72152 -0.00002 0.00000 -0.00010 -0.00010 1.72142 A9 1.64393 0.00001 0.00000 0.00001 0.00001 1.64394 A10 2.02430 0.00000 0.00000 0.00001 0.00001 2.02430 A11 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A12 2.08742 0.00000 0.00000 -0.00001 -0.00001 2.08740 A13 1.71393 0.00000 0.00000 -0.00003 -0.00003 1.71390 A14 1.72113 -0.00002 0.00000 -0.00001 -0.00001 1.72112 A15 1.64395 0.00002 0.00000 -0.00004 -0.00004 1.64390 A16 2.02437 0.00000 0.00000 -0.00005 -0.00005 2.02432 A17 2.09539 0.00000 0.00000 0.00003 0.00003 2.09542 A18 2.08740 0.00000 0.00000 0.00005 0.00005 2.08746 A19 1.87462 0.00000 0.00000 -0.00008 -0.00008 1.87453 A20 2.20964 -0.00001 0.00000 -0.00007 -0.00007 2.20957 A21 1.88502 0.00000 0.00000 0.00004 0.00004 1.88505 A22 1.57886 0.00001 0.00000 0.00029 0.00029 1.57915 A23 1.68153 -0.00001 0.00000 -0.00025 -0.00025 1.68129 A24 2.08967 0.00000 0.00000 0.00003 0.00003 2.08969 A25 1.84984 0.00000 0.00000 -0.00003 -0.00003 1.84981 A26 1.94441 -0.00001 0.00000 0.00002 0.00002 1.94443 A27 1.96498 0.00001 0.00000 0.00003 0.00003 1.96501 A28 1.85451 0.00000 0.00000 0.00000 0.00000 1.85451 A29 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A30 1.94907 0.00000 0.00000 -0.00002 -0.00002 1.94905 A31 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A32 1.84972 0.00000 0.00000 0.00002 0.00002 1.84975 A33 1.94454 0.00000 0.00000 -0.00004 -0.00004 1.94449 A34 1.89404 0.00000 0.00000 0.00001 0.00001 1.89406 A35 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A36 1.85453 0.00000 0.00000 0.00000 0.00000 1.85452 A37 1.86170 0.00000 0.00000 0.00001 0.00001 1.86171 A38 2.28813 0.00000 0.00000 0.00001 0.00001 2.28814 A39 2.13318 0.00000 0.00000 -0.00002 -0.00002 2.13316 A40 1.86175 0.00000 0.00000 -0.00002 -0.00002 1.86173 A41 2.28817 0.00000 0.00000 0.00001 0.00001 2.28818 A42 2.13309 0.00000 0.00000 0.00001 0.00001 2.13311 A43 1.92326 0.00000 0.00000 0.00001 0.00001 1.92327 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 A46 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A47 2.07672 0.00000 0.00000 0.00003 0.00003 2.07675 A48 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A49 2.08355 0.00000 0.00000 -0.00002 -0.00002 2.08353 D1 -3.12571 0.00000 0.00000 0.00055 0.00055 -3.12516 D2 1.09794 0.00000 0.00000 0.00054 0.00054 1.09848 D3 -1.01045 0.00000 0.00000 0.00057 0.00057 -1.00989 D4 -0.87653 0.00000 0.00000 0.00051 0.00051 -0.87602 D5 -2.93607 0.00000 0.00000 0.00050 0.00050 -2.93557 D6 1.23872 0.00000 0.00000 0.00053 0.00053 1.23925 D7 1.21773 0.00000 0.00000 0.00052 0.00052 1.21825 D8 -0.84181 0.00001 0.00000 0.00052 0.00052 -0.84129 D9 -2.95020 0.00001 0.00000 0.00054 0.00054 -2.94966 D10 0.00098 0.00000 0.00000 -0.00063 -0.00063 0.00035 D11 1.81765 0.00001 0.00000 -0.00034 -0.00034 1.81731 D12 -1.79540 0.00001 0.00000 -0.00033 -0.00033 -1.79573 D13 -1.81637 -0.00001 0.00000 -0.00055 -0.00055 -1.81692 D14 0.00030 0.00000 0.00000 -0.00026 -0.00026 0.00004 D15 2.67044 0.00000 0.00000 -0.00025 -0.00025 2.67019 D16 1.79678 -0.00001 0.00000 -0.00052 -0.00052 1.79626 D17 -2.66973 0.00000 0.00000 -0.00024 -0.00024 -2.66997 D18 0.00041 0.00000 0.00000 -0.00023 -0.00023 0.00018 D19 1.85996 0.00000 0.00000 0.00038 0.00038 1.86034 D20 -1.26152 0.00001 0.00000 0.00041 0.00041 -1.26111 D21 -0.07095 0.00000 0.00000 0.00027 0.00027 -0.07068 D22 3.09075 0.00000 0.00000 0.00030 0.00030 3.09105 D23 -2.77912 0.00001 0.00000 0.00031 0.00031 -2.77881 D24 0.38258 0.00001 0.00000 0.00034 0.00034 0.38292 D25 -1.16972 0.00000 0.00000 0.00033 0.00033 -1.16939 D26 3.04540 0.00000 0.00000 0.00030 0.00030 3.04570 D27 1.03553 0.00000 0.00000 0.00031 0.00031 1.03585 D28 -2.97678 0.00000 0.00000 0.00026 0.00026 -2.97652 D29 1.23834 0.00000 0.00000 0.00024 0.00024 1.23858 D30 -0.77152 0.00000 0.00000 0.00025 0.00025 -0.77128 D31 0.57320 0.00000 0.00000 0.00028 0.00028 0.57348 D32 -1.49486 0.00000 0.00000 0.00026 0.00026 -1.49460 D33 2.77845 0.00000 0.00000 0.00027 0.00027 2.77872 D34 1.17736 -0.00001 0.00000 0.00000 0.00000 1.17736 D35 -1.71481 -0.00001 0.00000 -0.00007 -0.00007 -1.71488 D36 2.95686 0.00001 0.00000 0.00013 0.00013 2.95699 D37 0.06469 0.00001 0.00000 0.00006 0.00006 0.06475 D38 -0.60990 0.00001 0.00000 0.00011 0.00011 -0.60979 D39 2.78112 0.00000 0.00000 0.00004 0.00004 2.78116 D40 3.12391 0.00000 0.00000 0.00058 0.00058 3.12449 D41 0.87486 0.00001 0.00000 0.00056 0.00056 0.87541 D42 -1.21938 0.00000 0.00000 0.00051 0.00051 -1.21888 D43 -1.09965 0.00000 0.00000 0.00052 0.00052 -1.09913 D44 2.93448 0.00000 0.00000 0.00050 0.00050 2.93497 D45 0.84023 0.00000 0.00000 0.00045 0.00045 0.84068 D46 1.00866 0.00000 0.00000 0.00056 0.00056 1.00923 D47 -1.24039 0.00000 0.00000 0.00054 0.00054 -1.23985 D48 2.94855 0.00000 0.00000 0.00049 0.00049 2.94904 D49 -3.04613 0.00001 0.00000 0.00037 0.00037 -3.04576 D50 -1.03628 0.00001 0.00000 0.00037 0.00037 -1.03591 D51 1.16892 0.00001 0.00000 0.00038 0.00038 1.16930 D52 -1.23879 0.00000 0.00000 0.00032 0.00032 -1.23847 D53 0.77106 0.00000 0.00000 0.00031 0.00031 0.77137 D54 2.97625 0.00000 0.00000 0.00033 0.00033 2.97658 D55 1.49435 0.00000 0.00000 0.00042 0.00042 1.49477 D56 -2.77898 0.00000 0.00000 0.00041 0.00041 -2.77857 D57 -0.57379 0.00000 0.00000 0.00043 0.00043 -0.57336 D58 1.71532 0.00001 0.00000 -0.00010 -0.00010 1.71522 D59 -1.17710 0.00001 0.00000 -0.00002 -0.00002 -1.17712 D60 -0.06465 0.00000 0.00000 -0.00004 -0.00004 -0.06469 D61 -2.95707 0.00000 0.00000 0.00004 0.00004 -2.95703 D62 -2.78105 -0.00001 0.00000 -0.00013 -0.00013 -2.78118 D63 0.60972 0.00000 0.00000 -0.00005 -0.00005 0.60967 D64 0.07028 0.00000 0.00000 0.00010 0.00010 0.07038 D65 -3.09147 0.00000 0.00000 0.00010 0.00010 -3.09138 D66 -1.86091 0.00000 0.00000 0.00028 0.00028 -1.86063 D67 1.26052 0.00000 0.00000 0.00027 0.00027 1.26079 D68 2.77857 0.00000 0.00000 0.00008 0.00008 2.77865 D69 -0.38318 -0.00001 0.00000 0.00007 0.00007 -0.38311 D70 0.00045 0.00000 0.00000 -0.00051 -0.00051 -0.00006 D71 2.04234 0.00000 0.00000 -0.00048 -0.00048 2.04186 D72 -2.20241 0.00000 0.00000 -0.00046 -0.00046 -2.20287 D73 -2.04156 0.00000 0.00000 -0.00049 -0.00049 -2.04205 D74 0.00033 0.00000 0.00000 -0.00046 -0.00046 -0.00013 D75 2.03877 0.00000 0.00000 -0.00044 -0.00044 2.03833 D76 2.20314 0.00000 0.00000 -0.00047 -0.00047 2.20267 D77 -2.03815 0.00000 0.00000 -0.00044 -0.00044 -2.03859 D78 0.00028 0.00000 0.00000 -0.00042 -0.00042 -0.00014 D79 0.11767 0.00000 0.00000 -0.00021 -0.00021 0.11746 D80 -3.04184 0.00000 0.00000 -0.00024 -0.00024 -3.04207 D81 -0.11743 0.00000 0.00000 0.00008 0.00008 -0.11735 D82 3.04212 0.00000 0.00000 0.00008 0.00008 3.04220 D83 0.00030 0.00000 0.00000 -0.00023 -0.00023 0.00007 D84 2.89425 0.00000 0.00000 -0.00016 -0.00016 2.89409 D85 -2.89390 0.00000 0.00000 -0.00015 -0.00015 -2.89405 D86 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.950664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690514 0.237145 -0.003331 2 6 0 -2.467214 0.883328 1.235788 3 6 0 -2.434725 -1.841996 1.216987 4 6 0 -0.673729 -1.135862 -0.012628 5 1 0 -1.001373 0.872704 -0.797094 6 1 0 -0.969047 -1.768061 -0.814961 7 1 0 -2.291329 -2.899534 1.096658 8 1 0 -2.349069 1.945547 1.130134 9 6 0 -2.021884 -1.262926 2.559011 10 1 0 -2.752375 -1.621250 3.276452 11 1 0 -1.067903 -1.652240 2.879233 12 6 0 -2.040512 0.295757 2.569777 13 1 0 -2.779333 0.626563 3.291886 14 1 0 -1.096085 0.703258 2.895640 15 6 0 0.347827 0.701404 0.945877 16 6 0 0.375630 -1.587390 0.930557 17 8 0 0.885935 -0.440640 1.540532 18 8 0 0.765713 -2.679188 1.203860 19 8 0 0.711360 1.798622 1.233685 20 6 0 -3.361288 -1.183695 0.452049 21 1 0 -3.902944 -1.711388 -0.309395 22 6 0 -3.377989 0.213752 0.461713 23 1 0 -3.932199 0.738836 -0.292468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260449 0.000000 3 C 2.975613 2.725583 0.000000 4 C 1.373141 2.975275 2.260903 0.000000 5 H 1.063310 2.506274 3.671596 2.181072 0.000000 6 H 2.181095 3.671504 2.506490 1.063309 2.641023 7 H 3.689354 3.789504 1.073977 2.637742 4.413622 8 H 2.637079 1.073978 3.789507 3.688869 2.584857 9 C 3.253975 2.560399 1.518811 2.906371 4.106799 10 H 4.296728 3.243230 2.095478 3.921023 5.087199 11 H 3.467185 3.329878 2.160387 2.963930 4.460398 12 C 2.906340 1.518828 2.560358 3.253682 3.570503 13 H 3.920875 2.095444 3.243107 4.296455 4.465589 14 H 2.964082 2.160446 3.329888 3.466810 3.697832 15 C 1.481447 2.835771 3.779547 2.310380 2.210798 16 C 2.310354 3.778806 2.836364 1.481428 3.306504 17 O 2.308267 3.617923 3.618737 2.308288 3.278917 18 O 3.476047 4.810858 3.308151 2.435917 4.443235 19 O 2.435913 3.307733 4.811677 3.476057 2.813333 20 C 3.059279 2.384576 1.370040 2.727854 3.370213 21 H 3.769637 3.343870 2.121926 3.293498 3.915929 22 C 2.727514 1.370050 2.384594 3.059327 2.768956 23 H 3.292994 2.121939 3.343886 3.769672 2.976963 6 7 8 9 10 6 H 0.000000 7 H 2.585140 0.000000 8 H 4.413473 4.845540 0.000000 9 C 3.570338 2.211235 3.527469 0.000000 10 H 4.465588 2.568672 4.182269 1.084774 0.000000 11 H 3.697331 2.496015 4.200572 1.078976 1.730951 12 C 4.106560 3.527445 2.211240 1.558832 2.163575 13 H 5.086998 4.182168 2.568660 2.163563 2.248027 14 H 4.460058 4.200602 2.496049 2.199160 2.879523 15 C 3.306503 4.467061 2.975751 3.475101 4.520791 16 C 2.210798 2.976908 4.466034 2.916370 3.910088 17 O 3.278925 4.042053 4.040738 3.188866 4.200542 18 O 2.813393 3.066847 5.576331 3.407774 4.218034 19 O 4.443191 5.577418 3.065703 4.312794 5.278815 20 C 2.769408 2.122365 3.358056 2.497913 2.922239 21 H 2.977678 2.446626 4.226103 3.459373 3.766993 22 C 3.370532 3.358055 2.122399 2.901424 3.417804 23 H 3.916350 4.226092 2.446681 3.973321 4.438375 11 12 13 14 15 11 H 0.000000 12 C 2.199187 0.000000 13 H 2.879621 1.084772 0.000000 14 H 2.355724 1.078975 1.730958 0.000000 15 C 3.358839 2.916464 3.910050 2.426203 0.000000 16 C 2.425970 3.474338 4.520094 3.357762 2.289014 17 O 2.660371 3.188372 4.200041 2.659553 1.395506 18 O 2.687683 4.311719 5.277801 4.215371 3.416077 19 O 4.216877 3.408305 4.218394 2.688638 1.191167 20 C 3.371999 2.901379 3.417657 3.829213 4.189869 21 H 4.267120 3.973275 4.438214 4.897063 5.046418 22 C 3.829208 2.497900 2.922103 3.372048 3.788658 23 H 4.897052 3.459370 3.766868 4.267181 4.455729 16 17 18 19 20 16 C 0.000000 17 O 1.395534 0.000000 18 O 1.191168 2.266914 0.000000 19 O 3.416091 2.266920 4.478239 0.000000 20 C 3.788997 4.447002 4.453521 5.107997 0.000000 21 H 4.456350 5.288705 5.002293 5.999423 1.073149 22 C 4.189700 4.446698 5.107851 4.453149 1.397581 23 H 5.046236 5.288238 5.999354 5.001493 2.139245 21 22 23 21 H 0.000000 22 C 2.139240 0.000000 23 H 2.450456 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.386107 -0.686691 -1.142230 2 6 0 1.371808 -1.363058 0.107528 3 6 0 1.373218 1.362525 0.106673 4 6 0 -0.385815 0.686450 -1.142490 5 1 0 -0.076370 -1.320830 -1.937566 6 1 0 -0.075851 1.320193 -1.938050 7 1 0 1.243958 2.422532 -0.007791 8 1 0 1.241431 -2.423007 -0.006221 9 6 0 0.941792 0.779815 1.441255 10 1 0 1.670507 1.124299 2.167231 11 1 0 -0.009998 1.178846 1.755991 12 6 0 0.941032 -0.779017 1.441757 13 1 0 1.669506 -1.123728 2.167864 14 1 0 -0.011116 -1.176878 1.756887 15 6 0 -1.438186 -1.144239 -0.204966 16 6 0 -1.437523 1.144775 -0.205218 17 8 0 -1.967176 0.000470 0.392738 18 8 0 -1.816382 2.239517 0.072068 19 8 0 -1.817718 -2.238722 0.072414 20 6 0 2.298063 0.697801 -0.654782 21 1 0 2.852694 1.223716 -1.408072 22 6 0 2.297381 -0.699780 -0.654321 23 1 0 2.851471 -1.226740 -1.407279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022558 0.9009040 0.6866029 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2907661703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 0.000009 -0.000254 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591240 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0019 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 -0.000010817 -0.000002881 0.000007076 2 6 0.000007965 0.000007107 -0.000004225 3 6 0.000007090 0.000003712 -0.000007103 4 6 -0.000007129 -0.000006716 0.000011407 5 1 0.000008829 -0.000003501 -0.000007041 6 1 0.000001180 0.000003872 -0.000003812 7 1 0.000000429 -0.000000519 0.000002852 8 1 -0.000010219 0.000002464 0.000007481 9 6 0.000001856 0.000001246 -0.000002695 10 1 -0.000000992 -0.000000180 -0.000001116 11 1 0.000003803 -0.000000512 -0.000001156 12 6 -0.000002195 -0.000000771 -0.000001073 13 1 0.000001591 0.000000910 0.000001222 14 1 0.000006511 0.000000243 -0.000005140 15 6 0.000000779 0.000000247 0.000001278 16 6 0.000000083 -0.000002455 0.000000288 17 8 0.000002059 0.000000458 -0.000002922 18 8 -0.000001957 0.000000806 0.000001640 19 8 -0.000004918 -0.000000955 0.000004646 20 6 -0.000003908 -0.000001223 0.000000715 21 1 0.000000801 0.000000309 -0.000000907 22 6 -0.000000098 -0.000001517 -0.000001866 23 1 -0.000000742 -0.000000144 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011407 RMS 0.000004179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013839 RMS 0.000003061 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05531 0.00147 0.00752 0.01032 0.01428 Eigenvalues --- 0.01861 0.01928 0.02113 0.02117 0.02580 Eigenvalues --- 0.02797 0.03029 0.03518 0.04285 0.04353 Eigenvalues --- 0.04760 0.05074 0.05226 0.05449 0.05738 Eigenvalues --- 0.05811 0.06199 0.06261 0.06558 0.08059 Eigenvalues --- 0.08797 0.09079 0.09747 0.10944 0.12419 Eigenvalues --- 0.12493 0.13240 0.14175 0.14257 0.16837 Eigenvalues --- 0.17258 0.18405 0.21996 0.22854 0.26049 Eigenvalues --- 0.26841 0.27644 0.28239 0.30154 0.33634 Eigenvalues --- 0.35785 0.36173 0.36613 0.37191 0.37711 Eigenvalues --- 0.38835 0.39732 0.39746 0.39822 0.39853 Eigenvalues --- 0.39983 0.42282 0.42479 0.48601 0.49554 Eigenvalues --- 0.51879 1.01681 1.03183 Eigenvectors required to have negative eigenvalues: R1 R8 R24 R2 D38 1 -0.58149 -0.56236 -0.14187 0.14025 -0.13123 D63 D31 D15 D62 D39 1 0.12799 0.12697 -0.12518 0.12327 -0.12288 RFO step: Lambda0=5.220518705D-10 Lambda=-1.70617672D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031163 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27163 0.00000 0.00000 0.00029 0.00029 4.27192 R2 2.59486 0.00000 0.00000 -0.00002 -0.00002 2.59484 R3 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R4 2.79953 0.00000 0.00000 0.00000 0.00000 2.79953 R5 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R6 2.87017 0.00000 0.00000 -0.00001 -0.00001 2.87016 R7 2.58902 0.00000 0.00000 -0.00002 -0.00002 2.58900 R8 4.27249 -0.00001 0.00000 -0.00013 -0.00013 4.27236 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87014 0.00000 0.00000 0.00002 0.00002 2.87016 R11 2.58900 0.00000 0.00000 -0.00001 -0.00001 2.58899 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R13 2.79949 0.00000 0.00000 0.00000 0.00000 2.79950 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04992 R15 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R16 2.94577 0.00000 0.00000 -0.00001 -0.00001 2.94576 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R18 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R19 2.63712 0.00000 0.00000 0.00001 0.00001 2.63714 R20 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R21 2.63718 0.00000 0.00000 -0.00001 -0.00001 2.63716 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R24 2.64104 0.00000 0.00000 0.00002 0.00002 2.64106 R25 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.87461 0.00000 0.00000 0.00003 0.00003 1.87463 A2 1.57936 0.00000 0.00000 -0.00008 -0.00008 1.57928 A3 1.68110 -0.00001 0.00000 0.00008 0.00008 1.68119 A4 2.20953 0.00000 0.00000 -0.00001 -0.00001 2.20952 A5 1.88507 0.00000 0.00000 -0.00001 -0.00001 1.88506 A6 2.08967 0.00000 0.00000 0.00002 0.00002 2.08968 A7 1.71363 0.00001 0.00000 0.00014 0.00014 1.71377 A8 1.72142 -0.00001 0.00000 -0.00012 -0.00012 1.72130 A9 1.64394 0.00000 0.00000 0.00001 0.00001 1.64395 A10 2.02430 0.00000 0.00000 0.00000 0.00000 2.02430 A11 2.09546 0.00000 0.00000 -0.00001 -0.00001 2.09544 A12 2.08740 0.00000 0.00000 0.00000 0.00000 2.08741 A13 1.71390 0.00000 0.00000 -0.00002 -0.00002 1.71388 A14 1.72112 -0.00001 0.00000 0.00002 0.00002 1.72114 A15 1.64390 0.00001 0.00000 -0.00003 -0.00003 1.64388 A16 2.02432 0.00000 0.00000 -0.00003 -0.00003 2.02429 A17 2.09542 0.00000 0.00000 0.00002 0.00002 2.09543 A18 2.08746 0.00000 0.00000 0.00003 0.00003 2.08748 A19 1.87453 0.00000 0.00000 -0.00003 -0.00003 1.87451 A20 2.20957 0.00000 0.00000 -0.00004 -0.00004 2.20953 A21 1.88505 0.00000 0.00000 0.00002 0.00002 1.88507 A22 1.57915 0.00000 0.00000 0.00017 0.00017 1.57933 A23 1.68129 -0.00001 0.00000 -0.00014 -0.00014 1.68115 A24 2.08969 0.00000 0.00000 0.00001 0.00001 2.08970 A25 1.84981 0.00000 0.00000 -0.00001 -0.00001 1.84980 A26 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A27 1.96501 0.00000 0.00000 0.00002 0.00002 1.96504 A28 1.85451 0.00000 0.00000 0.00000 0.00000 1.85451 A29 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A30 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A31 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A32 1.84975 0.00000 0.00000 0.00002 0.00002 1.84977 A33 1.94449 0.00000 0.00000 -0.00004 -0.00004 1.94445 A34 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A35 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A36 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A37 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A38 2.28814 0.00000 0.00000 0.00001 0.00001 2.28815 A39 2.13316 0.00000 0.00000 -0.00002 -0.00002 2.13314 A40 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A41 2.28818 0.00000 0.00000 0.00000 0.00000 2.28817 A42 2.13311 0.00000 0.00000 0.00001 0.00001 2.13312 A43 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.07679 0.00000 0.00000 0.00000 0.00000 2.07678 A46 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A47 2.07675 0.00000 0.00000 0.00002 0.00002 2.07677 A48 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A49 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 D1 -3.12516 0.00000 0.00000 0.00040 0.00040 -3.12475 D2 1.09848 0.00000 0.00000 0.00040 0.00040 1.09888 D3 -1.00989 0.00000 0.00000 0.00042 0.00042 -1.00947 D4 -0.87602 0.00000 0.00000 0.00037 0.00037 -0.87566 D5 -2.93557 0.00000 0.00000 0.00036 0.00036 -2.93521 D6 1.23925 0.00000 0.00000 0.00038 0.00038 1.23963 D7 1.21825 0.00000 0.00000 0.00038 0.00038 1.21863 D8 -0.84129 0.00000 0.00000 0.00037 0.00037 -0.84092 D9 -2.94966 0.00000 0.00000 0.00039 0.00039 -2.94927 D10 0.00035 0.00000 0.00000 -0.00045 -0.00045 -0.00010 D11 1.81731 0.00000 0.00000 -0.00026 -0.00026 1.81705 D12 -1.79573 0.00001 0.00000 -0.00029 -0.00029 -1.79602 D13 -1.81692 -0.00001 0.00000 -0.00036 -0.00036 -1.81728 D14 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D15 2.67019 0.00000 0.00000 -0.00020 -0.00020 2.66999 D16 1.79626 -0.00001 0.00000 -0.00035 -0.00035 1.79591 D17 -2.66997 0.00000 0.00000 -0.00016 -0.00016 -2.67013 D18 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D19 1.86034 0.00000 0.00000 0.00028 0.00028 1.86062 D20 -1.26111 0.00000 0.00000 0.00031 0.00031 -1.26080 D21 -0.07068 0.00000 0.00000 0.00022 0.00022 -0.07046 D22 3.09105 0.00000 0.00000 0.00025 0.00025 3.09130 D23 -2.77881 0.00000 0.00000 0.00024 0.00024 -2.77858 D24 0.38292 0.00000 0.00000 0.00027 0.00027 0.38319 D25 -1.16939 0.00000 0.00000 0.00018 0.00018 -1.16921 D26 3.04570 0.00000 0.00000 0.00015 0.00015 3.04586 D27 1.03585 0.00000 0.00000 0.00016 0.00016 1.03601 D28 -2.97652 0.00000 0.00000 0.00008 0.00008 -2.97644 D29 1.23858 0.00000 0.00000 0.00006 0.00006 1.23863 D30 -0.77128 0.00000 0.00000 0.00007 0.00007 -0.77121 D31 0.57348 0.00000 0.00000 0.00011 0.00011 0.57360 D32 -1.49460 0.00000 0.00000 0.00009 0.00009 -1.49452 D33 2.77872 0.00000 0.00000 0.00010 0.00010 2.77882 D34 1.17736 -0.00001 0.00000 -0.00005 -0.00005 1.17730 D35 -1.71488 -0.00001 0.00000 -0.00012 -0.00012 -1.71500 D36 2.95699 0.00000 0.00000 0.00012 0.00012 2.95710 D37 0.06475 0.00000 0.00000 0.00004 0.00004 0.06480 D38 -0.60979 0.00000 0.00000 0.00009 0.00009 -0.60970 D39 2.78116 0.00000 0.00000 0.00002 0.00002 2.78118 D40 3.12449 0.00000 0.00000 0.00041 0.00041 3.12491 D41 0.87541 0.00000 0.00000 0.00040 0.00040 0.87581 D42 -1.21888 0.00000 0.00000 0.00038 0.00038 -1.21850 D43 -1.09913 0.00000 0.00000 0.00038 0.00038 -1.09875 D44 2.93497 0.00000 0.00000 0.00036 0.00036 2.93534 D45 0.84068 0.00000 0.00000 0.00034 0.00034 0.84102 D46 1.00923 0.00000 0.00000 0.00040 0.00040 1.00963 D47 -1.23985 0.00000 0.00000 0.00039 0.00039 -1.23947 D48 2.94904 0.00000 0.00000 0.00037 0.00037 2.94941 D49 -3.04576 0.00000 0.00000 0.00023 0.00023 -3.04553 D50 -1.03591 0.00000 0.00000 0.00022 0.00022 -1.03569 D51 1.16930 0.00001 0.00000 0.00022 0.00022 1.16952 D52 -1.23847 0.00000 0.00000 0.00021 0.00021 -1.23826 D53 0.77137 0.00000 0.00000 0.00021 0.00021 0.77158 D54 2.97658 0.00000 0.00000 0.00021 0.00021 2.97679 D55 1.49477 0.00000 0.00000 0.00024 0.00024 1.49501 D56 -2.77857 0.00000 0.00000 0.00023 0.00023 -2.77834 D57 -0.57336 0.00000 0.00000 0.00023 0.00023 -0.57312 D58 1.71522 0.00000 0.00000 -0.00008 -0.00008 1.71514 D59 -1.17712 0.00000 0.00000 -0.00006 -0.00006 -1.17717 D60 -0.06469 0.00000 0.00000 -0.00005 -0.00005 -0.06474 D61 -2.95703 0.00000 0.00000 -0.00003 -0.00003 -2.95706 D62 -2.78118 0.00000 0.00000 -0.00007 -0.00007 -2.78125 D63 0.60967 0.00000 0.00000 -0.00004 -0.00004 0.60962 D64 0.07038 0.00000 0.00000 0.00009 0.00009 0.07048 D65 -3.09138 0.00000 0.00000 0.00008 0.00008 -3.09130 D66 -1.86063 0.00000 0.00000 0.00017 0.00017 -1.86046 D67 1.26079 0.00000 0.00000 0.00016 0.00016 1.26095 D68 2.77865 0.00000 0.00000 0.00005 0.00005 2.77870 D69 -0.38311 0.00000 0.00000 0.00004 0.00004 -0.38308 D70 -0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00031 D71 2.04186 0.00000 0.00000 -0.00022 -0.00022 2.04164 D72 -2.20287 0.00000 0.00000 -0.00020 -0.00020 -2.20307 D73 -2.04205 0.00000 0.00000 -0.00025 -0.00025 -2.04230 D74 -0.00013 0.00000 0.00000 -0.00022 -0.00022 -0.00034 D75 2.03833 0.00000 0.00000 -0.00020 -0.00020 2.03813 D76 2.20267 0.00000 0.00000 -0.00023 -0.00023 2.20244 D77 -2.03859 0.00000 0.00000 -0.00020 -0.00020 -2.03879 D78 -0.00014 0.00000 0.00000 -0.00018 -0.00018 -0.00032 D79 0.11746 0.00000 0.00000 -0.00016 -0.00016 0.11730 D80 -3.04207 0.00000 0.00000 -0.00019 -0.00019 -3.04226 D81 -0.11735 0.00000 0.00000 0.00005 0.00005 -0.11730 D82 3.04220 0.00000 0.00000 0.00006 0.00006 3.04226 D83 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D84 2.89409 0.00000 0.00000 -0.00006 -0.00006 2.89403 D85 -2.89405 0.00000 0.00000 -0.00010 -0.00010 -2.89415 D86 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-8.269890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2604 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0633 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5188 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3701 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2609 -DE/DX = 0.0 ! ! R9 R(3,7) 1.074 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5188 -DE/DX = 0.0 ! ! R11 R(3,20) 1.37 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0633 -DE/DX = 0.0 ! ! R13 R(4,16) 1.4814 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,11) 1.079 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5588 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0848 -DE/DX = 0.0 ! ! R18 R(12,14) 1.079 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3955 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1912 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0731 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3976 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.407 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.4905 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.3202 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.5967 -DE/DX = 0.0 ! ! A5 A(4,1,15) 108.0063 -DE/DX = 0.0 ! ! A6 A(5,1,15) 119.7291 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.1835 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.6301 -DE/DX = 0.0 ! ! A9 A(1,2,22) 94.1911 -DE/DX = 0.0 ! ! A10 A(8,2,12) 115.984 -DE/DX = 0.0 ! ! A11 A(8,2,22) 120.0609 -DE/DX = 0.0 ! ! A12 A(12,2,22) 119.5995 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.199 -DE/DX = 0.0 ! ! A14 A(4,3,9) 98.6131 -DE/DX = 0.0 ! ! A15 A(4,3,20) 94.1887 -DE/DX = 0.0 ! ! A16 A(7,3,9) 115.985 -DE/DX = 0.0 ! ! A17 A(7,3,20) 120.0586 -DE/DX = 0.0 ! ! A18 A(9,3,20) 119.6024 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4029 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.5992 -DE/DX = 0.0 ! ! A21 A(1,4,16) 108.0056 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.4788 -DE/DX = 0.0 ! ! A23 A(3,4,16) 96.3307 -DE/DX = 0.0 ! ! A24 A(6,4,16) 119.7307 -DE/DX = 0.0 ! ! A25 A(3,9,10) 105.9863 -DE/DX = 0.0 ! ! A26 A(3,9,11) 111.4076 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.5868 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.2556 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.5224 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6724 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.5887 -DE/DX = 0.0 ! ! A32 A(2,12,13) 105.9827 -DE/DX = 0.0 ! ! A33 A(2,12,14) 111.4112 -DE/DX = 0.0 ! ! A34 A(9,12,13) 108.5215 -DE/DX = 0.0 ! ! A35 A(9,12,14) 111.6703 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.2564 -DE/DX = 0.0 ! ! A37 A(1,15,17) 106.6684 -DE/DX = 0.0 ! ! A38 A(1,15,19) 131.1008 -DE/DX = 0.0 ! ! A39 A(17,15,19) 122.221 -DE/DX = 0.0 ! ! A40 A(4,16,17) 106.6693 -DE/DX = 0.0 ! ! A41 A(4,16,18) 131.1028 -DE/DX = 0.0 ! ! A42 A(17,16,18) 122.218 -DE/DX = 0.0 ! ! A43 A(15,17,16) 110.1954 -DE/DX = 0.0 ! ! A44 A(3,20,21) 120.0823 -DE/DX = 0.0 ! ! A45 A(3,20,22) 118.991 -DE/DX = 0.0 ! ! A46 A(21,20,22) 119.3768 -DE/DX = 0.0 ! ! A47 A(2,22,20) 118.9889 -DE/DX = 0.0 ! ! A48 A(2,22,23) 120.0826 -DE/DX = 0.0 ! ! A49 A(20,22,23) 119.3772 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.0582 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 62.9385 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -57.8622 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -50.1924 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -168.1957 -DE/DX = 0.0 ! ! D6 D(5,1,2,22) 71.0036 -DE/DX = 0.0 ! ! D7 D(15,1,2,8) 69.8009 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) -48.2025 -DE/DX = 0.0 ! ! D9 D(15,1,2,22) -169.0031 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0201 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 104.1241 -DE/DX = 0.0 ! ! D12 D(2,1,4,16) -102.8877 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -104.1017 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D15 D(5,1,4,16) 152.9906 -DE/DX = 0.0 ! ! D16 D(15,1,4,3) 102.9181 -DE/DX = 0.0 ! ! D17 D(15,1,4,6) -152.978 -DE/DX = 0.0 ! ! D18 D(15,1,4,16) 0.0103 -DE/DX = 0.0 ! ! D19 D(2,1,15,17) 106.5899 -DE/DX = 0.0 ! ! D20 D(2,1,15,19) -72.2562 -DE/DX = 0.0 ! ! D21 D(4,1,15,17) -4.0497 -DE/DX = 0.0 ! ! D22 D(4,1,15,19) 177.1042 -DE/DX = 0.0 ! ! D23 D(5,1,15,17) -159.2141 -DE/DX = 0.0 ! ! D24 D(5,1,15,19) 21.9398 -DE/DX = 0.0 ! ! D25 D(1,2,12,9) -67.0012 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 174.506 -DE/DX = 0.0 ! ! D27 D(1,2,12,14) 59.3496 -DE/DX = 0.0 ! ! D28 D(8,2,12,9) -170.5419 -DE/DX = 0.0 ! ! D29 D(8,2,12,13) 70.9653 -DE/DX = 0.0 ! ! D30 D(8,2,12,14) -44.1911 -DE/DX = 0.0 ! ! D31 D(22,2,12,9) 32.8582 -DE/DX = 0.0 ! ! D32 D(22,2,12,13) -85.6345 -DE/DX = 0.0 ! ! D33 D(22,2,12,14) 159.209 -DE/DX = 0.0 ! ! D34 D(1,2,22,20) 67.4576 -DE/DX = 0.0 ! ! D35 D(1,2,22,23) -98.2552 -DE/DX = 0.0 ! ! D36 D(8,2,22,20) 169.4228 -DE/DX = 0.0 ! ! D37 D(8,2,22,23) 3.71 -DE/DX = 0.0 ! ! D38 D(12,2,22,20) -34.9383 -DE/DX = 0.0 ! ! D39 D(12,2,22,23) 159.3489 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 179.0203 -DE/DX = 0.0 ! ! D41 D(7,3,4,6) 50.1576 -DE/DX = 0.0 ! ! D42 D(7,3,4,16) -69.8366 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -62.9757 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 168.1616 -DE/DX = 0.0 ! ! D45 D(9,3,4,16) 48.1675 -DE/DX = 0.0 ! ! D46 D(20,3,4,1) 57.8244 -DE/DX = 0.0 ! ! D47 D(20,3,4,6) -71.0383 -DE/DX = 0.0 ! ! D48 D(20,3,4,16) 168.9675 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) -174.509 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) -59.3533 -DE/DX = 0.0 ! ! D51 D(4,3,9,12) 66.996 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -70.9593 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 44.1963 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 170.5457 -DE/DX = 0.0 ! ! D55 D(20,3,9,10) 85.644 -DE/DX = 0.0 ! ! D56 D(20,3,9,11) -159.2004 -DE/DX = 0.0 ! ! D57 D(20,3,9,12) -32.851 -DE/DX = 0.0 ! ! D58 D(4,3,20,21) 98.2751 -DE/DX = 0.0 ! ! D59 D(4,3,20,22) -67.4439 -DE/DX = 0.0 ! ! D60 D(7,3,20,21) -3.7065 -DE/DX = 0.0 ! ! D61 D(7,3,20,22) -169.4254 -DE/DX = 0.0 ! ! D62 D(9,3,20,21) -159.3497 -DE/DX = 0.0 ! ! D63 D(9,3,20,22) 34.9313 -DE/DX = 0.0 ! ! D64 D(1,4,16,17) 4.0327 -DE/DX = 0.0 ! ! D65 D(1,4,16,18) -177.1229 -DE/DX = 0.0 ! ! D66 D(3,4,16,17) -106.6064 -DE/DX = 0.0 ! ! D67 D(3,4,16,18) 72.238 -DE/DX = 0.0 ! ! D68 D(6,4,16,17) 159.2048 -DE/DX = 0.0 ! ! D69 D(6,4,16,18) -21.9508 -DE/DX = 0.0 ! ! D70 D(3,9,12,2) -0.0035 -DE/DX = 0.0 ! ! D71 D(3,9,12,13) 116.9901 -DE/DX = 0.0 ! ! D72 D(3,9,12,14) -126.215 -DE/DX = 0.0 ! ! D73 D(10,9,12,2) -117.0009 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) -0.0073 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 116.7875 -DE/DX = 0.0 ! ! D76 D(11,9,12,2) 126.2035 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -116.8029 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) -0.008 -DE/DX = 0.0 ! ! D79 D(1,15,17,16) 6.7298 -DE/DX = 0.0 ! ! D80 D(19,15,17,16) -174.298 -DE/DX = 0.0 ! ! D81 D(4,16,17,15) -6.7238 -DE/DX = 0.0 ! ! D82 D(18,16,17,15) 174.3054 -DE/DX = 0.0 ! ! D83 D(3,20,22,2) 0.0041 -DE/DX = 0.0 ! ! D84 D(3,20,22,23) 165.8191 -DE/DX = 0.0 ! ! D85 D(21,20,22,2) -165.817 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690514 0.237145 -0.003331 2 6 0 -2.467214 0.883328 1.235788 3 6 0 -2.434725 -1.841996 1.216987 4 6 0 -0.673729 -1.135862 -0.012628 5 1 0 -1.001373 0.872704 -0.797094 6 1 0 -0.969047 -1.768061 -0.814961 7 1 0 -2.291329 -2.899534 1.096658 8 1 0 -2.349069 1.945547 1.130134 9 6 0 -2.021884 -1.262926 2.559011 10 1 0 -2.752375 -1.621250 3.276452 11 1 0 -1.067903 -1.652240 2.879233 12 6 0 -2.040512 0.295757 2.569777 13 1 0 -2.779333 0.626563 3.291886 14 1 0 -1.096085 0.703258 2.895640 15 6 0 0.347827 0.701404 0.945877 16 6 0 0.375630 -1.587390 0.930557 17 8 0 0.885935 -0.440640 1.540532 18 8 0 0.765713 -2.679188 1.203860 19 8 0 0.711360 1.798622 1.233685 20 6 0 -3.361288 -1.183695 0.452049 21 1 0 -3.902944 -1.711388 -0.309395 22 6 0 -3.377989 0.213752 0.461713 23 1 0 -3.932199 0.738836 -0.292468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260449 0.000000 3 C 2.975613 2.725583 0.000000 4 C 1.373141 2.975275 2.260903 0.000000 5 H 1.063310 2.506274 3.671596 2.181072 0.000000 6 H 2.181095 3.671504 2.506490 1.063309 2.641023 7 H 3.689354 3.789504 1.073977 2.637742 4.413622 8 H 2.637079 1.073978 3.789507 3.688869 2.584857 9 C 3.253975 2.560399 1.518811 2.906371 4.106799 10 H 4.296728 3.243230 2.095478 3.921023 5.087199 11 H 3.467185 3.329878 2.160387 2.963930 4.460398 12 C 2.906340 1.518828 2.560358 3.253682 3.570503 13 H 3.920875 2.095444 3.243107 4.296455 4.465589 14 H 2.964082 2.160446 3.329888 3.466810 3.697832 15 C 1.481447 2.835771 3.779547 2.310380 2.210798 16 C 2.310354 3.778806 2.836364 1.481428 3.306504 17 O 2.308267 3.617923 3.618737 2.308288 3.278917 18 O 3.476047 4.810858 3.308151 2.435917 4.443235 19 O 2.435913 3.307733 4.811677 3.476057 2.813333 20 C 3.059279 2.384576 1.370040 2.727854 3.370213 21 H 3.769637 3.343870 2.121926 3.293498 3.915929 22 C 2.727514 1.370050 2.384594 3.059327 2.768956 23 H 3.292994 2.121939 3.343886 3.769672 2.976963 6 7 8 9 10 6 H 0.000000 7 H 2.585140 0.000000 8 H 4.413473 4.845540 0.000000 9 C 3.570338 2.211235 3.527469 0.000000 10 H 4.465588 2.568672 4.182269 1.084774 0.000000 11 H 3.697331 2.496015 4.200572 1.078976 1.730951 12 C 4.106560 3.527445 2.211240 1.558832 2.163575 13 H 5.086998 4.182168 2.568660 2.163563 2.248027 14 H 4.460058 4.200602 2.496049 2.199160 2.879523 15 C 3.306503 4.467061 2.975751 3.475101 4.520791 16 C 2.210798 2.976908 4.466034 2.916370 3.910088 17 O 3.278925 4.042053 4.040738 3.188866 4.200542 18 O 2.813393 3.066847 5.576331 3.407774 4.218034 19 O 4.443191 5.577418 3.065703 4.312794 5.278815 20 C 2.769408 2.122365 3.358056 2.497913 2.922239 21 H 2.977678 2.446626 4.226103 3.459373 3.766993 22 C 3.370532 3.358055 2.122399 2.901424 3.417804 23 H 3.916350 4.226092 2.446681 3.973321 4.438375 11 12 13 14 15 11 H 0.000000 12 C 2.199187 0.000000 13 H 2.879621 1.084772 0.000000 14 H 2.355724 1.078975 1.730958 0.000000 15 C 3.358839 2.916464 3.910050 2.426203 0.000000 16 C 2.425970 3.474338 4.520094 3.357762 2.289014 17 O 2.660371 3.188372 4.200041 2.659553 1.395506 18 O 2.687683 4.311719 5.277801 4.215371 3.416077 19 O 4.216877 3.408305 4.218394 2.688638 1.191167 20 C 3.371999 2.901379 3.417657 3.829213 4.189869 21 H 4.267120 3.973275 4.438214 4.897063 5.046418 22 C 3.829208 2.497900 2.922103 3.372048 3.788658 23 H 4.897052 3.459370 3.766868 4.267181 4.455729 16 17 18 19 20 16 C 0.000000 17 O 1.395534 0.000000 18 O 1.191168 2.266914 0.000000 19 O 3.416091 2.266920 4.478239 0.000000 20 C 3.788997 4.447002 4.453521 5.107997 0.000000 21 H 4.456350 5.288705 5.002293 5.999423 1.073149 22 C 4.189700 4.446698 5.107851 4.453149 1.397581 23 H 5.046236 5.288238 5.999354 5.001493 2.139245 21 22 23 21 H 0.000000 22 C 2.139240 0.000000 23 H 2.450456 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.386107 -0.686691 -1.142230 2 6 0 1.371808 -1.363058 0.107528 3 6 0 1.373218 1.362525 0.106673 4 6 0 -0.385815 0.686450 -1.142490 5 1 0 -0.076370 -1.320830 -1.937566 6 1 0 -0.075851 1.320193 -1.938050 7 1 0 1.243958 2.422532 -0.007791 8 1 0 1.241431 -2.423007 -0.006221 9 6 0 0.941792 0.779815 1.441255 10 1 0 1.670507 1.124299 2.167231 11 1 0 -0.009998 1.178846 1.755991 12 6 0 0.941032 -0.779017 1.441757 13 1 0 1.669506 -1.123728 2.167864 14 1 0 -0.011116 -1.176878 1.756887 15 6 0 -1.438186 -1.144239 -0.204966 16 6 0 -1.437523 1.144775 -0.205218 17 8 0 -1.967176 0.000470 0.392738 18 8 0 -1.816382 2.239517 0.072068 19 8 0 -1.817718 -2.238722 0.072414 20 6 0 2.298063 0.697801 -0.654782 21 1 0 2.852694 1.223716 -1.408072 22 6 0 2.297381 -0.699780 -0.654321 23 1 0 2.851471 -1.226740 -1.407279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022558 0.9009040 0.6866029 ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83772 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33925 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40577 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56539 0.57761 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72613 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98419 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10522 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16326 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29433 1.29751 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50875 1.54294 Alpha virt. eigenvalues -- 1.60816 1.64328 1.70225 1.76963 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88871 1.90565 1.93181 1.93628 Alpha virt. eigenvalues -- 1.96264 1.96587 2.00682 2.02864 2.09143 Alpha virt. eigenvalues -- 2.14253 2.16490 2.32315 2.43097 2.51572 Alpha virt. eigenvalues -- 2.63997 3.29744 3.57297 3.74204 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966844 0.046091 -0.019615 0.187419 0.395171 -0.024581 2 C 0.046091 5.466394 -0.041949 -0.019645 -0.009606 0.000603 3 C -0.019615 -0.041949 5.466108 0.046113 0.000604 -0.009588 4 C 0.187419 -0.019645 0.046113 5.966658 -0.024578 0.395171 5 H 0.395171 -0.009606 0.000604 -0.024578 0.378455 -0.000122 6 H -0.024581 0.000603 -0.009588 0.395171 -0.000122 0.378443 7 H 0.000445 0.000028 0.397126 -0.009907 -0.000007 0.000216 8 H -0.009932 0.397107 0.000028 0.000446 0.000216 -0.000007 9 C -0.002605 -0.063631 0.263968 -0.015569 0.000012 0.000205 10 H -0.000019 0.003718 -0.053584 0.001202 0.000001 0.000001 11 H 0.000570 0.002906 -0.042827 -0.004775 -0.000008 0.000034 12 C -0.015581 0.263962 -0.063635 -0.002612 0.000206 0.000012 13 H 0.001202 -0.053585 0.003718 -0.000019 0.000001 0.000001 14 H -0.004768 -0.042819 0.002905 0.000572 0.000034 -0.000008 15 C 0.145185 -0.005704 0.001197 -0.075607 -0.025841 0.002257 16 C -0.075636 0.001199 -0.005670 0.145242 0.002257 -0.025841 17 O -0.104347 -0.000444 -0.000441 -0.104359 0.001394 0.001394 18 O 0.003662 0.000001 -0.000237 -0.082095 -0.000003 -0.000912 19 O -0.082101 -0.000239 0.000001 0.003663 -0.000911 -0.000003 20 C -0.030592 -0.103392 0.441543 -0.026774 -0.000014 -0.005089 21 H -0.000005 0.002528 -0.036914 0.000893 0.000000 0.000138 22 C -0.026811 0.441521 -0.103382 -0.030599 -0.005097 -0.000015 23 H 0.000893 -0.036916 0.002528 -0.000005 0.000138 0.000000 7 8 9 10 11 12 1 C 0.000445 -0.009932 -0.002605 -0.000019 0.000570 -0.015581 2 C 0.000028 0.397107 -0.063631 0.003718 0.002906 0.263962 3 C 0.397126 0.000028 0.263968 -0.053584 -0.042827 -0.063635 4 C -0.009907 0.000446 -0.015569 0.001202 -0.004775 -0.002612 5 H -0.000007 0.000216 0.000012 0.000001 -0.000008 0.000206 6 H 0.000216 -0.000007 0.000205 0.000001 0.000034 0.000012 7 H 0.415102 0.000001 -0.033030 -0.000869 -0.000602 0.002203 8 H 0.000001 0.415082 0.002203 -0.000021 -0.000038 -0.033030 9 C -0.033030 0.002203 5.494911 0.396848 0.380054 0.219275 10 H -0.000869 -0.000021 0.396848 0.472123 -0.025165 -0.043402 11 H -0.000602 -0.000038 0.380054 -0.025165 0.457509 -0.032870 12 C 0.002203 -0.033030 0.219275 -0.043402 -0.032870 5.494879 13 H -0.000021 -0.000870 -0.043403 -0.006038 0.001858 0.396836 14 H -0.000038 -0.000601 -0.032873 0.001859 -0.004041 0.380073 15 C -0.000021 0.000763 0.002128 0.000004 -0.000184 -0.018053 16 C 0.000761 -0.000021 -0.018071 0.000034 0.002835 0.002127 17 O 0.000022 0.000022 0.000843 0.000026 0.000582 0.000847 18 O 0.001404 0.000000 -0.002748 -0.000020 0.003015 0.000035 19 O 0.000000 0.001411 0.000035 0.000000 -0.000009 -0.002740 20 C -0.036373 0.003161 -0.105614 -0.001971 0.003845 0.009934 21 H -0.002021 -0.000032 0.001921 -0.000026 -0.000026 -0.000001 22 C 0.003161 -0.036361 0.009936 0.000167 -0.000265 -0.105620 23 H -0.000032 -0.002021 -0.000001 -0.000006 0.000001 0.001921 13 14 15 16 17 18 1 C 0.001202 -0.004768 0.145185 -0.075636 -0.104347 0.003662 2 C -0.053585 -0.042819 -0.005704 0.001199 -0.000444 0.000001 3 C 0.003718 0.002905 0.001197 -0.005670 -0.000441 -0.000237 4 C -0.000019 0.000572 -0.075607 0.145242 -0.104359 -0.082095 5 H 0.000001 0.000034 -0.025841 0.002257 0.001394 -0.000003 6 H 0.000001 -0.000008 0.002257 -0.025841 0.001394 -0.000912 7 H -0.000021 -0.000038 -0.000021 0.000761 0.000022 0.001404 8 H -0.000870 -0.000601 0.000763 -0.000021 0.000022 0.000000 9 C -0.043403 -0.032873 0.002128 -0.018071 0.000843 -0.002748 10 H -0.006038 0.001859 0.000004 0.000034 0.000026 -0.000020 11 H 0.001858 -0.004041 -0.000184 0.002835 0.000582 0.003015 12 C 0.396836 0.380073 -0.018053 0.002127 0.000847 0.000035 13 H 0.472126 -0.025158 0.000034 0.000004 0.000026 0.000000 14 H -0.025158 0.457485 0.002823 -0.000185 0.000595 -0.000009 15 C 0.000034 0.002823 4.406634 -0.082158 0.185074 -0.001272 16 C 0.000004 -0.000185 -0.082158 4.406637 0.185100 0.565231 17 O 0.000026 0.000595 0.185074 0.185100 8.640008 -0.045014 18 O 0.000000 -0.000009 -0.001272 0.565231 -0.045014 8.142167 19 O -0.000020 0.002995 0.565263 -0.001273 -0.045013 -0.000001 20 C 0.000167 -0.000265 0.000285 0.000027 -0.000014 0.000031 21 H -0.000006 0.000001 0.000002 -0.000020 0.000000 0.000000 22 C -0.001973 0.003845 0.000026 0.000285 -0.000014 0.000002 23 H -0.000026 -0.000026 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C -0.082101 -0.030592 -0.000005 -0.026811 0.000893 2 C -0.000239 -0.103392 0.002528 0.441521 -0.036916 3 C 0.000001 0.441543 -0.036914 -0.103382 0.002528 4 C 0.003663 -0.026774 0.000893 -0.030599 -0.000005 5 H -0.000911 -0.000014 0.000000 -0.005097 0.000138 6 H -0.000003 -0.005089 0.000138 -0.000015 0.000000 7 H 0.000000 -0.036373 -0.002021 0.003161 -0.000032 8 H 0.001411 0.003161 -0.000032 -0.036361 -0.002021 9 C 0.000035 -0.105614 0.001921 0.009936 -0.000001 10 H 0.000000 -0.001971 -0.000026 0.000167 -0.000006 11 H -0.000009 0.003845 -0.000026 -0.000265 0.000001 12 C -0.002740 0.009934 -0.000001 -0.105620 0.001921 13 H -0.000020 0.000167 -0.000006 -0.001973 -0.000026 14 H 0.002995 -0.000265 0.000001 0.003845 -0.000026 15 C 0.565263 0.000285 0.000002 0.000026 -0.000020 16 C -0.001273 0.000027 -0.000020 0.000285 0.000002 17 O -0.045013 -0.000014 0.000000 -0.000014 0.000000 18 O -0.000001 0.000031 0.000000 0.000002 0.000000 19 O 8.142126 0.000002 0.000000 0.000031 0.000000 20 C 0.000002 5.267129 0.404824 0.421997 -0.034949 21 H 0.000000 0.404824 0.422454 -0.034949 -0.001636 22 C 0.000031 0.421997 -0.034949 5.267124 0.404825 23 H 0.000000 -0.034949 -0.001636 0.404825 0.422453 Mulliken charges: 1 1 C -0.350890 2 C -0.248126 3 C -0.247997 4 C -0.350832 5 H 0.287696 6 H 0.287688 7 H 0.262453 8 H 0.262491 9 C -0.454794 10 H 0.255137 11 H 0.257600 12 C -0.454767 13 H 0.255144 14 H 0.257603 15 C 0.897184 16 C 0.897134 17 O -0.716290 18 O -0.583236 19 O -0.583215 20 C -0.207900 21 H 0.242875 22 C -0.207833 23 H 0.242876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063193 2 C 0.014365 3 C 0.014456 4 C -0.063145 9 C 0.057943 12 C 0.057980 15 C 0.897184 16 C 0.897134 17 O -0.716290 18 O -0.583236 19 O -0.583215 20 C 0.034975 22 C 0.035043 Electronic spatial extent (au): = 1847.4705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5116 Y= -0.0018 Z= -2.2073 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0094 YY= -84.6384 ZZ= -70.1068 XY= 0.0007 XZ= 2.0894 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7579 YY= -4.3868 ZZ= 10.1447 XY= 0.0007 XZ= 2.0894 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5751 YYY= -0.0219 ZZZ= 1.6730 XYY= 30.7251 XXY= 0.0203 XXZ= -14.3751 XZZ= 0.5418 YZZ= 0.0010 YYZ= -5.9673 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5741 YYYY= -857.6220 ZZZZ= -408.7574 XXXY= -0.0254 XXXZ= -12.8912 YYYX= 0.0233 YYYZ= 0.0092 ZZZX= -7.5810 ZZZY= -0.0038 XXYY= -375.4290 XXZZ= -245.9214 YYZZ= -186.0759 XXYZ= 0.0127 YYXZ= -0.9479 ZZXY= 0.0017 N-N= 8.242907661703D+02 E-N=-3.065702577161D+03 KE= 6.044420956417D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C10H10O3|JD2613|19-Nov-20 15|0||# opt=(calcfc,ts) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,-0.6905144684,0.2371446196,-0.0033305945|C,-2.4672136113 ,0.8833283758,1.235788135|C,-2.4347248186,-1.8419960803,1.2169868366|C ,-0.6737291209,-1.1358622127,-0.0126283437|H,-1.0013725511,0.872703686 5,-0.7970937255|H,-0.9690465474,-1.7680610439,-0.8149608349|H,-2.29132 90658,-2.8995335573,1.0966576931|H,-2.3490693719,1.9455465698,1.130134 3009|C,-2.0218841515,-1.2629261549,2.5590106903|H,-2.7523749732,-1.621 2500677,3.2764520529|H,-1.0679025616,-1.6522399445,2.8792332047|C,-2.0 405120454,0.2957571378,2.5697766997|H,-2.7793329875,0.626562745,3.2918 86167|H,-1.0960851509,0.70325817,2.895639884|C,0.3478271226,0.70140379 89,0.9458767745|C,0.3756300786,-1.5873895812,0.930556889|O,0.885934623 6,-0.4406396404,1.5405322901|O,0.7657125477,-2.6791875554,1.2038600691 |O,0.7113598382,1.7986224441,1.2336851939|C,-3.3612883559,-1.183695432 2,0.4520490418|H,-3.9029444273,-1.7113878032,-0.3093954639|C,-3.377989 2202,0.2137519626,0.4617125801|H,-3.9321988318,0.7388355437,-0.2924676 7||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=8.003e-009| RMSF=4.179e-006|Dipole=-2.1608322,-0.0203393,-0.8869016|Quadrupole=-4. 253566,-3.2608896,7.5144556,-0.0008941,-1.6531263,-0.0923642|PG=C01 [X (C10H10O3)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 19 18:26:41 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6905144684,0.2371446196,-0.0033305945 C,0,-2.4672136113,0.8833283758,1.235788135 C,0,-2.4347248186,-1.8419960803,1.2169868366 C,0,-0.6737291209,-1.1358622127,-0.0126283437 H,0,-1.0013725511,0.8727036865,-0.7970937255 H,0,-0.9690465474,-1.7680610439,-0.8149608349 H,0,-2.2913290658,-2.8995335573,1.0966576931 H,0,-2.3490693719,1.9455465698,1.1301343009 C,0,-2.0218841515,-1.2629261549,2.5590106903 H,0,-2.7523749732,-1.6212500677,3.2764520529 H,0,-1.0679025616,-1.6522399445,2.8792332047 C,0,-2.0405120454,0.2957571378,2.5697766997 H,0,-2.7793329875,0.626562745,3.291886167 H,0,-1.0960851509,0.70325817,2.895639884 C,0,0.3478271226,0.7014037989,0.9458767745 C,0,0.3756300786,-1.5873895812,0.930556889 O,0,0.8859346236,-0.4406396404,1.5405322901 O,0,0.7657125477,-2.6791875554,1.2038600691 O,0,0.7113598382,1.7986224441,1.2336851939 C,0,-3.3612883559,-1.1836954322,0.4520490418 H,0,-3.9029444273,-1.7113878032,-0.3093954639 C,0,-3.3779892202,0.2137519626,0.4617125801 H,0,-3.9321988318,0.7388355437,-0.29246767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2604 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3731 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0633 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.4814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5188 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2609 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.37 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.4814 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.079 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5588 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.079 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.1912 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0731 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3976 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.407 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.4905 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.3202 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.5967 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 108.0063 calculate D2E/DX2 analytically ! ! A6 A(5,1,15) 119.7291 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.1835 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.6301 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 94.1911 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 115.984 calculate D2E/DX2 analytically ! ! A11 A(8,2,22) 120.0609 calculate D2E/DX2 analytically ! ! A12 A(12,2,22) 119.5995 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 98.199 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 98.6131 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 94.1887 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 115.985 calculate D2E/DX2 analytically ! ! A17 A(7,3,20) 120.0586 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 119.6024 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.4029 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.5992 calculate D2E/DX2 analytically ! ! A21 A(1,4,16) 108.0056 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 90.4788 calculate D2E/DX2 analytically ! ! A23 A(3,4,16) 96.3307 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 119.7307 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 105.9863 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 111.4076 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.5868 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.2556 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 108.5224 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.6724 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 112.5887 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 105.9827 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 111.4112 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 108.5215 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 111.6703 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.2564 calculate D2E/DX2 analytically ! ! A37 A(1,15,17) 106.6684 calculate D2E/DX2 analytically ! ! A38 A(1,15,19) 131.1008 calculate D2E/DX2 analytically ! ! A39 A(17,15,19) 122.221 calculate D2E/DX2 analytically ! ! A40 A(4,16,17) 106.6693 calculate D2E/DX2 analytically ! ! A41 A(4,16,18) 131.1028 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 122.218 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 110.1954 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 120.0823 calculate D2E/DX2 analytically ! ! A45 A(3,20,22) 118.991 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 119.3768 calculate D2E/DX2 analytically ! ! A47 A(2,22,20) 118.9889 calculate D2E/DX2 analytically ! ! A48 A(2,22,23) 120.0826 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 119.3772 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.0582 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 62.9385 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,22) -57.8622 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -50.1924 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -168.1957 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,22) 71.0036 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,8) 69.8009 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,12) -48.2025 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,22) -169.0031 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0201 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 104.1241 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,16) -102.8877 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -104.1017 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0023 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,16) 152.9906 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,3) 102.9181 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,6) -152.978 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,16) 0.0103 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,17) 106.5899 calculate D2E/DX2 analytically ! ! D20 D(2,1,15,19) -72.2562 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,17) -4.0497 calculate D2E/DX2 analytically ! ! D22 D(4,1,15,19) 177.1042 calculate D2E/DX2 analytically ! ! D23 D(5,1,15,17) -159.2141 calculate D2E/DX2 analytically ! ! D24 D(5,1,15,19) 21.9398 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,9) -67.0012 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 174.506 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,14) 59.3496 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,9) -170.5419 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,13) 70.9653 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,14) -44.1911 calculate D2E/DX2 analytically ! ! D31 D(22,2,12,9) 32.8582 calculate D2E/DX2 analytically ! ! D32 D(22,2,12,13) -85.6345 calculate D2E/DX2 analytically ! ! D33 D(22,2,12,14) 159.209 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,20) 67.4576 calculate D2E/DX2 analytically ! ! D35 D(1,2,22,23) -98.2552 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,20) 169.4228 calculate D2E/DX2 analytically ! ! D37 D(8,2,22,23) 3.71 calculate D2E/DX2 analytically ! ! D38 D(12,2,22,20) -34.9383 calculate D2E/DX2 analytically ! ! D39 D(12,2,22,23) 159.3489 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 179.0203 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,6) 50.1576 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,16) -69.8366 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -62.9757 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 168.1616 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,16) 48.1675 calculate D2E/DX2 analytically ! ! D46 D(20,3,4,1) 57.8244 calculate D2E/DX2 analytically ! ! D47 D(20,3,4,6) -71.0383 calculate D2E/DX2 analytically ! ! D48 D(20,3,4,16) 168.9675 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) -174.509 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) -59.3533 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,12) 66.996 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -70.9593 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 44.1963 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 170.5457 calculate D2E/DX2 analytically ! ! D55 D(20,3,9,10) 85.644 calculate D2E/DX2 analytically ! ! D56 D(20,3,9,11) -159.2004 calculate D2E/DX2 analytically ! ! D57 D(20,3,9,12) -32.851 calculate D2E/DX2 analytically ! ! D58 D(4,3,20,21) 98.2751 calculate D2E/DX2 analytically ! ! D59 D(4,3,20,22) -67.4439 calculate D2E/DX2 analytically ! ! D60 D(7,3,20,21) -3.7065 calculate D2E/DX2 analytically ! ! D61 D(7,3,20,22) -169.4254 calculate D2E/DX2 analytically ! ! D62 D(9,3,20,21) -159.3497 calculate D2E/DX2 analytically ! ! D63 D(9,3,20,22) 34.9313 calculate D2E/DX2 analytically ! ! D64 D(1,4,16,17) 4.0327 calculate D2E/DX2 analytically ! ! D65 D(1,4,16,18) -177.1229 calculate D2E/DX2 analytically ! ! D66 D(3,4,16,17) -106.6064 calculate D2E/DX2 analytically ! ! D67 D(3,4,16,18) 72.238 calculate D2E/DX2 analytically ! ! D68 D(6,4,16,17) 159.2048 calculate D2E/DX2 analytically ! ! D69 D(6,4,16,18) -21.9508 calculate D2E/DX2 analytically ! ! D70 D(3,9,12,2) -0.0035 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,13) 116.9901 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,14) -126.215 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,2) -117.0009 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,13) -0.0073 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,14) 116.7875 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,2) 126.2035 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,13) -116.8029 calculate D2E/DX2 analytically ! ! D78 D(11,9,12,14) -0.008 calculate D2E/DX2 analytically ! ! D79 D(1,15,17,16) 6.7298 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,16) -174.298 calculate D2E/DX2 analytically ! ! D81 D(4,16,17,15) -6.7238 calculate D2E/DX2 analytically ! ! D82 D(18,16,17,15) 174.3054 calculate D2E/DX2 analytically ! ! D83 D(3,20,22,2) 0.0041 calculate D2E/DX2 analytically ! ! D84 D(3,20,22,23) 165.8191 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,2) -165.817 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.002 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690514 0.237145 -0.003331 2 6 0 -2.467214 0.883328 1.235788 3 6 0 -2.434725 -1.841996 1.216987 4 6 0 -0.673729 -1.135862 -0.012628 5 1 0 -1.001373 0.872704 -0.797094 6 1 0 -0.969047 -1.768061 -0.814961 7 1 0 -2.291329 -2.899534 1.096658 8 1 0 -2.349069 1.945547 1.130134 9 6 0 -2.021884 -1.262926 2.559011 10 1 0 -2.752375 -1.621250 3.276452 11 1 0 -1.067903 -1.652240 2.879233 12 6 0 -2.040512 0.295757 2.569777 13 1 0 -2.779333 0.626563 3.291886 14 1 0 -1.096085 0.703258 2.895640 15 6 0 0.347827 0.701404 0.945877 16 6 0 0.375630 -1.587390 0.930557 17 8 0 0.885935 -0.440640 1.540532 18 8 0 0.765713 -2.679188 1.203860 19 8 0 0.711360 1.798622 1.233685 20 6 0 -3.361288 -1.183695 0.452049 21 1 0 -3.902944 -1.711388 -0.309395 22 6 0 -3.377989 0.213752 0.461713 23 1 0 -3.932199 0.738836 -0.292468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260449 0.000000 3 C 2.975613 2.725583 0.000000 4 C 1.373141 2.975275 2.260903 0.000000 5 H 1.063310 2.506274 3.671596 2.181072 0.000000 6 H 2.181095 3.671504 2.506490 1.063309 2.641023 7 H 3.689354 3.789504 1.073977 2.637742 4.413622 8 H 2.637079 1.073978 3.789507 3.688869 2.584857 9 C 3.253975 2.560399 1.518811 2.906371 4.106799 10 H 4.296728 3.243230 2.095478 3.921023 5.087199 11 H 3.467185 3.329878 2.160387 2.963930 4.460398 12 C 2.906340 1.518828 2.560358 3.253682 3.570503 13 H 3.920875 2.095444 3.243107 4.296455 4.465589 14 H 2.964082 2.160446 3.329888 3.466810 3.697832 15 C 1.481447 2.835771 3.779547 2.310380 2.210798 16 C 2.310354 3.778806 2.836364 1.481428 3.306504 17 O 2.308267 3.617923 3.618737 2.308288 3.278917 18 O 3.476047 4.810858 3.308151 2.435917 4.443235 19 O 2.435913 3.307733 4.811677 3.476057 2.813333 20 C 3.059279 2.384576 1.370040 2.727854 3.370213 21 H 3.769637 3.343870 2.121926 3.293498 3.915929 22 C 2.727514 1.370050 2.384594 3.059327 2.768956 23 H 3.292994 2.121939 3.343886 3.769672 2.976963 6 7 8 9 10 6 H 0.000000 7 H 2.585140 0.000000 8 H 4.413473 4.845540 0.000000 9 C 3.570338 2.211235 3.527469 0.000000 10 H 4.465588 2.568672 4.182269 1.084774 0.000000 11 H 3.697331 2.496015 4.200572 1.078976 1.730951 12 C 4.106560 3.527445 2.211240 1.558832 2.163575 13 H 5.086998 4.182168 2.568660 2.163563 2.248027 14 H 4.460058 4.200602 2.496049 2.199160 2.879523 15 C 3.306503 4.467061 2.975751 3.475101 4.520791 16 C 2.210798 2.976908 4.466034 2.916370 3.910088 17 O 3.278925 4.042053 4.040738 3.188866 4.200542 18 O 2.813393 3.066847 5.576331 3.407774 4.218034 19 O 4.443191 5.577418 3.065703 4.312794 5.278815 20 C 2.769408 2.122365 3.358056 2.497913 2.922239 21 H 2.977678 2.446626 4.226103 3.459373 3.766993 22 C 3.370532 3.358055 2.122399 2.901424 3.417804 23 H 3.916350 4.226092 2.446681 3.973321 4.438375 11 12 13 14 15 11 H 0.000000 12 C 2.199187 0.000000 13 H 2.879621 1.084772 0.000000 14 H 2.355724 1.078975 1.730958 0.000000 15 C 3.358839 2.916464 3.910050 2.426203 0.000000 16 C 2.425970 3.474338 4.520094 3.357762 2.289014 17 O 2.660371 3.188372 4.200041 2.659553 1.395506 18 O 2.687683 4.311719 5.277801 4.215371 3.416077 19 O 4.216877 3.408305 4.218394 2.688638 1.191167 20 C 3.371999 2.901379 3.417657 3.829213 4.189869 21 H 4.267120 3.973275 4.438214 4.897063 5.046418 22 C 3.829208 2.497900 2.922103 3.372048 3.788658 23 H 4.897052 3.459370 3.766868 4.267181 4.455729 16 17 18 19 20 16 C 0.000000 17 O 1.395534 0.000000 18 O 1.191168 2.266914 0.000000 19 O 3.416091 2.266920 4.478239 0.000000 20 C 3.788997 4.447002 4.453521 5.107997 0.000000 21 H 4.456350 5.288705 5.002293 5.999423 1.073149 22 C 4.189700 4.446698 5.107851 4.453149 1.397581 23 H 5.046236 5.288238 5.999354 5.001493 2.139245 21 22 23 21 H 0.000000 22 C 2.139240 0.000000 23 H 2.450456 1.073149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.386107 -0.686691 -1.142230 2 6 0 1.371808 -1.363058 0.107528 3 6 0 1.373218 1.362525 0.106673 4 6 0 -0.385815 0.686450 -1.142490 5 1 0 -0.076370 -1.320830 -1.937566 6 1 0 -0.075851 1.320193 -1.938050 7 1 0 1.243958 2.422532 -0.007791 8 1 0 1.241431 -2.423007 -0.006221 9 6 0 0.941792 0.779815 1.441255 10 1 0 1.670507 1.124299 2.167231 11 1 0 -0.009998 1.178846 1.755991 12 6 0 0.941032 -0.779017 1.441757 13 1 0 1.669506 -1.123728 2.167864 14 1 0 -0.011116 -1.176878 1.756887 15 6 0 -1.438186 -1.144239 -0.204966 16 6 0 -1.437523 1.144775 -0.205218 17 8 0 -1.967176 0.000470 0.392738 18 8 0 -1.816382 2.239517 0.072068 19 8 0 -1.817718 -2.238722 0.072414 20 6 0 2.298063 0.697801 -0.654782 21 1 0 2.852694 1.223716 -1.408072 22 6 0 2.297381 -0.699780 -0.654321 23 1 0 2.851471 -1.226740 -1.407279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022558 0.9009040 0.6866029 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2907661703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\exodielsalderCycloMaleic_ts_optts berny321Gcloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591240 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.49D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.72D-13 2.59D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.35D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.37D-11 8.62D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-13 6.70D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 474 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83772 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33925 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40577 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56539 0.57761 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72613 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98419 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10522 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16326 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29433 1.29751 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50875 1.54294 Alpha virt. eigenvalues -- 1.60816 1.64328 1.70225 1.76963 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88871 1.90565 1.93181 1.93628 Alpha virt. eigenvalues -- 1.96264 1.96587 2.00682 2.02864 2.09143 Alpha virt. eigenvalues -- 2.14253 2.16490 2.32315 2.43097 2.51572 Alpha virt. eigenvalues -- 2.63997 3.29744 3.57297 3.74204 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966844 0.046091 -0.019615 0.187419 0.395171 -0.024581 2 C 0.046091 5.466394 -0.041949 -0.019645 -0.009606 0.000603 3 C -0.019615 -0.041949 5.466108 0.046113 0.000604 -0.009588 4 C 0.187419 -0.019645 0.046113 5.966658 -0.024578 0.395171 5 H 0.395171 -0.009606 0.000604 -0.024578 0.378455 -0.000122 6 H -0.024581 0.000603 -0.009588 0.395171 -0.000122 0.378443 7 H 0.000445 0.000028 0.397126 -0.009907 -0.000007 0.000216 8 H -0.009932 0.397107 0.000028 0.000446 0.000216 -0.000007 9 C -0.002605 -0.063631 0.263968 -0.015569 0.000012 0.000205 10 H -0.000019 0.003718 -0.053584 0.001202 0.000001 0.000001 11 H 0.000570 0.002906 -0.042827 -0.004775 -0.000008 0.000034 12 C -0.015581 0.263962 -0.063635 -0.002612 0.000206 0.000012 13 H 0.001202 -0.053585 0.003718 -0.000019 0.000001 0.000001 14 H -0.004768 -0.042819 0.002905 0.000572 0.000034 -0.000008 15 C 0.145185 -0.005704 0.001197 -0.075607 -0.025841 0.002257 16 C -0.075636 0.001199 -0.005670 0.145242 0.002257 -0.025841 17 O -0.104347 -0.000444 -0.000441 -0.104359 0.001394 0.001394 18 O 0.003662 0.000001 -0.000237 -0.082095 -0.000003 -0.000912 19 O -0.082101 -0.000239 0.000001 0.003663 -0.000911 -0.000003 20 C -0.030592 -0.103392 0.441543 -0.026774 -0.000014 -0.005089 21 H -0.000005 0.002528 -0.036914 0.000893 0.000000 0.000138 22 C -0.026811 0.441521 -0.103382 -0.030599 -0.005097 -0.000015 23 H 0.000893 -0.036916 0.002528 -0.000005 0.000138 0.000000 7 8 9 10 11 12 1 C 0.000445 -0.009932 -0.002605 -0.000019 0.000570 -0.015581 2 C 0.000028 0.397107 -0.063631 0.003718 0.002906 0.263962 3 C 0.397126 0.000028 0.263968 -0.053584 -0.042827 -0.063635 4 C -0.009907 0.000446 -0.015569 0.001202 -0.004775 -0.002612 5 H -0.000007 0.000216 0.000012 0.000001 -0.000008 0.000206 6 H 0.000216 -0.000007 0.000205 0.000001 0.000034 0.000012 7 H 0.415102 0.000001 -0.033030 -0.000869 -0.000602 0.002203 8 H 0.000001 0.415082 0.002203 -0.000021 -0.000038 -0.033030 9 C -0.033030 0.002203 5.494911 0.396848 0.380054 0.219275 10 H -0.000869 -0.000021 0.396848 0.472123 -0.025165 -0.043402 11 H -0.000602 -0.000038 0.380054 -0.025165 0.457509 -0.032870 12 C 0.002203 -0.033030 0.219275 -0.043402 -0.032870 5.494879 13 H -0.000021 -0.000870 -0.043403 -0.006038 0.001858 0.396836 14 H -0.000038 -0.000601 -0.032873 0.001859 -0.004041 0.380073 15 C -0.000021 0.000763 0.002128 0.000004 -0.000184 -0.018053 16 C 0.000761 -0.000021 -0.018071 0.000034 0.002835 0.002127 17 O 0.000022 0.000022 0.000843 0.000026 0.000582 0.000847 18 O 0.001404 0.000000 -0.002748 -0.000020 0.003015 0.000035 19 O 0.000000 0.001411 0.000035 0.000000 -0.000009 -0.002740 20 C -0.036373 0.003161 -0.105614 -0.001971 0.003845 0.009934 21 H -0.002021 -0.000032 0.001921 -0.000026 -0.000026 -0.000001 22 C 0.003161 -0.036361 0.009936 0.000167 -0.000265 -0.105620 23 H -0.000032 -0.002021 -0.000001 -0.000006 0.000001 0.001921 13 14 15 16 17 18 1 C 0.001202 -0.004768 0.145185 -0.075636 -0.104347 0.003662 2 C -0.053585 -0.042819 -0.005704 0.001199 -0.000444 0.000001 3 C 0.003718 0.002905 0.001197 -0.005670 -0.000441 -0.000237 4 C -0.000019 0.000572 -0.075607 0.145242 -0.104359 -0.082095 5 H 0.000001 0.000034 -0.025841 0.002257 0.001394 -0.000003 6 H 0.000001 -0.000008 0.002257 -0.025841 0.001394 -0.000912 7 H -0.000021 -0.000038 -0.000021 0.000761 0.000022 0.001404 8 H -0.000870 -0.000601 0.000763 -0.000021 0.000022 0.000000 9 C -0.043403 -0.032873 0.002128 -0.018071 0.000843 -0.002748 10 H -0.006038 0.001859 0.000004 0.000034 0.000026 -0.000020 11 H 0.001858 -0.004041 -0.000184 0.002835 0.000582 0.003015 12 C 0.396836 0.380073 -0.018053 0.002127 0.000847 0.000035 13 H 0.472126 -0.025158 0.000034 0.000004 0.000026 0.000000 14 H -0.025158 0.457485 0.002823 -0.000185 0.000595 -0.000009 15 C 0.000034 0.002823 4.406634 -0.082158 0.185074 -0.001272 16 C 0.000004 -0.000185 -0.082158 4.406637 0.185100 0.565232 17 O 0.000026 0.000595 0.185074 0.185100 8.640009 -0.045014 18 O 0.000000 -0.000009 -0.001272 0.565232 -0.045014 8.142167 19 O -0.000020 0.002995 0.565263 -0.001273 -0.045013 -0.000001 20 C 0.000167 -0.000265 0.000285 0.000027 -0.000014 0.000031 21 H -0.000006 0.000001 0.000002 -0.000020 0.000000 0.000000 22 C -0.001973 0.003845 0.000026 0.000285 -0.000014 0.000002 23 H -0.000026 -0.000026 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C -0.082101 -0.030592 -0.000005 -0.026811 0.000893 2 C -0.000239 -0.103392 0.002528 0.441521 -0.036916 3 C 0.000001 0.441543 -0.036914 -0.103382 0.002528 4 C 0.003663 -0.026774 0.000893 -0.030599 -0.000005 5 H -0.000911 -0.000014 0.000000 -0.005097 0.000138 6 H -0.000003 -0.005089 0.000138 -0.000015 0.000000 7 H 0.000000 -0.036373 -0.002021 0.003161 -0.000032 8 H 0.001411 0.003161 -0.000032 -0.036361 -0.002021 9 C 0.000035 -0.105614 0.001921 0.009936 -0.000001 10 H 0.000000 -0.001971 -0.000026 0.000167 -0.000006 11 H -0.000009 0.003845 -0.000026 -0.000265 0.000001 12 C -0.002740 0.009934 -0.000001 -0.105620 0.001921 13 H -0.000020 0.000167 -0.000006 -0.001973 -0.000026 14 H 0.002995 -0.000265 0.000001 0.003845 -0.000026 15 C 0.565263 0.000285 0.000002 0.000026 -0.000020 16 C -0.001273 0.000027 -0.000020 0.000285 0.000002 17 O -0.045013 -0.000014 0.000000 -0.000014 0.000000 18 O -0.000001 0.000031 0.000000 0.000002 0.000000 19 O 8.142126 0.000002 0.000000 0.000031 0.000000 20 C 0.000002 5.267129 0.404824 0.421997 -0.034949 21 H 0.000000 0.404824 0.422454 -0.034949 -0.001636 22 C 0.000031 0.421997 -0.034949 5.267124 0.404825 23 H 0.000000 -0.034949 -0.001636 0.404825 0.422453 Mulliken charges: 1 1 C -0.350890 2 C -0.248126 3 C -0.247997 4 C -0.350832 5 H 0.287696 6 H 0.287688 7 H 0.262453 8 H 0.262491 9 C -0.454794 10 H 0.255137 11 H 0.257600 12 C -0.454767 13 H 0.255144 14 H 0.257603 15 C 0.897183 16 C 0.897134 17 O -0.716290 18 O -0.583236 19 O -0.583215 20 C -0.207900 21 H 0.242875 22 C -0.207833 23 H 0.242876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063194 2 C 0.014364 3 C 0.014456 4 C -0.063144 9 C 0.057943 12 C 0.057980 15 C 0.897183 16 C 0.897134 17 O -0.716290 18 O -0.583236 19 O -0.583215 20 C 0.034975 22 C 0.035042 APT charges: 1 1 C -0.090035 2 C -0.059841 3 C -0.059474 4 C -0.090490 5 H 0.039237 6 H 0.039285 7 H 0.038186 8 H 0.038263 9 C 0.049042 10 H 0.008260 11 H 0.028698 12 C 0.049079 13 H 0.008266 14 H 0.028698 15 C 1.222229 16 C 1.222333 17 O -0.869343 18 O -0.765564 19 O -0.765524 20 C -0.094350 21 H 0.058604 22 C -0.094179 23 H 0.058619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050798 2 C -0.021578 3 C -0.021288 4 C -0.051205 9 C 0.086001 12 C 0.086043 15 C 1.222229 16 C 1.222333 17 O -0.869343 18 O -0.765564 19 O -0.765524 20 C -0.035746 22 C -0.035560 Electronic spatial extent (au): = 1847.4705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5116 Y= -0.0018 Z= -2.2073 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0094 YY= -84.6384 ZZ= -70.1068 XY= 0.0007 XZ= 2.0894 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7579 YY= -4.3868 ZZ= 10.1447 XY= 0.0007 XZ= 2.0894 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5751 YYY= -0.0219 ZZZ= 1.6730 XYY= 30.7251 XXY= 0.0203 XXZ= -14.3751 XZZ= 0.5418 YZZ= 0.0010 YYZ= -5.9673 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5741 YYYY= -857.6220 ZZZZ= -408.7574 XXXY= -0.0254 XXXZ= -12.8912 YYYX= 0.0233 YYYZ= 0.0092 ZZZX= -7.5810 ZZZY= -0.0038 XXYY= -375.4289 XXZZ= -245.9214 YYZZ= -186.0758 XXYZ= 0.0127 YYXZ= -0.9479 ZZXY= 0.0017 N-N= 8.242907661703D+02 E-N=-3.065702578087D+03 KE= 6.044420955917D+02 Exact polarizability: 102.631 0.002 111.379 -5.201 -0.001 74.907 Approx polarizability: 99.858 0.002 122.584 -7.896 -0.003 70.676 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 --- -647.5369 -0.7605 -0.0010 -0.0003 0.0003 0.8864 Low frequencies --- 1.0969 42.4131 131.4222 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9142844 19.1362688 8.9230349 Diagonal vibrational hyperpolarizability: 322.6071972 -0.0324677 -9.9819636 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 -- -647.5369 42.4130 131.4222 Red. masses -- 7.8757 4.4550 6.9189 Frc consts -- 1.9457 0.0047 0.0704 IR Inten -- 67.5242 0.5153 0.0051 Raman Activ -- 122.9904 0.4899 3.1640 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 2 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 3 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 4 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 5 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 6 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 7 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 8 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 9 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 10 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 11 1 -0.02 0.01 -0.10 0.18 0.34 -0.03 -0.03 -0.01 0.07 12 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 13 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 14 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 15 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 16 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 17 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 19 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 20 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 21 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 22 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 23 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 4 5 6 A A A Frequencies -- 155.0307 192.6323 230.1380 Red. masses -- 8.9840 13.6490 5.5489 Frc consts -- 0.1272 0.2984 0.1732 IR Inten -- 6.3340 0.2311 0.8701 Raman Activ -- 1.5738 0.1584 2.1999 Depolar (P) -- 0.4316 0.7497 0.7500 Depolar (U) -- 0.6030 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 3 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 4 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 5 1 0.05 0.02 0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 6 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 7 1 0.20 0.01 0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.22 8 1 0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 9 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 10 1 0.24 0.01 0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 11 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 -0.09 -0.13 -0.04 12 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 13 1 0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 0.10 0.20 14 1 0.22 0.02 0.04 -0.12 0.02 0.01 0.09 -0.13 0.04 15 6 -0.12 0.01 0.03 0.13 0.01 0.04 0.04 0.07 -0.06 16 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 17 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 0.05 0.00 18 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 19 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 0.10 0.05 -0.06 20 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 21 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 22 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 23 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 7 8 9 A A A Frequencies -- 263.2314 265.1928 403.2723 Red. masses -- 1.9060 3.7392 3.4717 Frc consts -- 0.0778 0.1549 0.3326 IR Inten -- 0.0143 3.6752 5.7821 Raman Activ -- 0.7892 4.9276 12.1996 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 -0.02 0.09 0.01 0.15 2 6 0.04 0.00 0.00 -0.07 0.00 0.09 0.10 -0.02 0.04 3 6 -0.04 0.00 -0.01 -0.07 0.00 0.09 0.10 0.02 0.04 4 6 0.02 0.00 0.02 0.03 0.00 -0.02 0.09 -0.01 0.15 5 1 0.00 0.00 -0.01 0.05 0.00 0.00 0.10 0.00 0.17 6 1 0.00 0.00 0.01 0.05 0.00 0.00 0.10 0.00 0.17 7 1 -0.10 -0.01 0.01 -0.10 -0.01 0.11 0.16 0.03 0.08 8 1 0.10 -0.01 -0.01 -0.10 0.01 0.11 0.16 -0.03 0.08 9 6 0.16 -0.03 0.05 0.14 0.00 0.16 -0.15 -0.01 -0.05 10 1 0.41 -0.23 -0.11 0.24 0.02 0.05 -0.32 -0.01 0.13 11 1 0.30 0.12 0.29 0.16 -0.01 0.28 -0.20 0.00 -0.25 12 6 -0.16 -0.03 -0.05 0.14 0.00 0.16 -0.15 0.01 -0.05 13 1 -0.41 -0.23 0.11 0.24 -0.02 0.05 -0.32 0.01 0.13 14 1 -0.30 0.13 -0.29 0.16 0.01 0.27 -0.20 0.00 -0.25 15 6 0.00 0.00 -0.01 0.03 0.00 -0.05 0.03 0.00 0.06 16 6 0.00 0.00 0.01 0.03 0.00 -0.05 0.03 0.00 0.06 17 8 0.00 0.01 0.00 0.01 0.00 -0.05 -0.05 0.00 0.04 18 8 -0.03 0.00 -0.05 0.05 0.02 -0.07 0.06 0.04 -0.07 19 8 0.03 0.00 0.05 0.05 -0.02 -0.07 0.06 -0.04 -0.07 20 6 -0.05 0.04 -0.04 -0.21 0.00 -0.08 -0.08 0.00 -0.13 21 1 -0.11 0.04 -0.08 -0.39 0.00 -0.21 -0.21 0.01 -0.22 22 6 0.05 0.04 0.04 -0.21 0.00 -0.08 -0.08 0.00 -0.13 23 1 0.11 0.04 0.09 -0.39 0.00 -0.21 -0.21 -0.01 -0.22 10 11 12 A A A Frequencies -- 436.1812 483.8069 588.0783 Red. masses -- 8.3137 6.0049 4.1030 Frc consts -- 0.9319 0.8281 0.8360 IR Inten -- 11.0839 0.3520 0.2495 Raman Activ -- 1.5554 10.4200 5.7880 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.03 0.07 0.24 -0.04 0.27 0.02 -0.03 0.02 2 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 0.02 -0.03 -0.15 3 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 -0.02 -0.03 0.15 4 6 -0.18 -0.03 0.07 -0.24 -0.04 -0.27 -0.02 -0.03 -0.02 5 1 -0.23 -0.01 0.08 0.21 -0.19 0.38 -0.04 -0.06 0.02 6 1 -0.23 0.01 0.07 -0.21 -0.19 -0.38 0.04 -0.06 -0.02 7 1 -0.15 -0.02 -0.12 -0.03 -0.01 0.03 0.03 -0.05 -0.07 8 1 -0.15 0.02 -0.12 0.03 -0.01 -0.03 -0.03 -0.05 0.07 9 6 0.07 0.01 -0.02 0.03 -0.11 -0.04 -0.03 0.15 0.16 10 1 0.17 -0.01 -0.12 0.06 -0.12 -0.06 -0.09 0.09 0.25 11 1 0.11 0.00 0.11 0.06 -0.06 -0.03 -0.08 0.09 0.11 12 6 0.07 -0.01 -0.02 -0.03 -0.11 0.04 0.03 0.15 -0.16 13 1 0.17 0.01 -0.12 -0.06 -0.12 0.06 0.09 0.09 -0.25 14 1 0.11 0.00 0.11 -0.06 -0.06 0.03 0.08 0.09 -0.11 15 6 -0.07 -0.01 0.08 0.13 0.07 0.14 0.02 0.02 0.01 16 6 -0.07 0.01 0.08 -0.13 0.07 -0.14 -0.02 0.02 -0.01 17 8 -0.19 0.00 0.22 0.00 0.06 0.00 0.00 0.03 0.00 18 8 0.22 0.20 -0.24 -0.03 0.04 0.14 -0.02 0.02 0.03 19 8 0.22 -0.20 -0.24 0.03 0.04 -0.14 0.02 0.02 -0.03 20 6 0.07 0.01 0.10 -0.02 0.02 -0.08 -0.20 -0.14 0.00 21 1 0.20 -0.01 0.18 -0.05 -0.03 -0.13 -0.47 -0.06 -0.14 22 6 0.07 -0.01 0.10 0.02 0.02 0.08 0.20 -0.14 0.00 23 1 0.20 0.01 0.18 0.05 -0.03 0.13 0.47 -0.06 0.14 13 14 15 A A A Frequencies -- 619.4059 635.2722 648.8716 Red. masses -- 3.0794 5.8161 4.5374 Frc consts -- 0.6961 1.3829 1.1256 IR Inten -- 0.5131 0.0777 11.1499 Raman Activ -- 3.9482 16.4159 1.2355 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.05 -0.06 -0.02 -0.05 -0.20 -0.12 0.01 2 6 -0.12 0.04 -0.02 0.03 0.30 0.02 -0.08 0.04 0.00 3 6 0.12 0.04 0.02 0.03 -0.30 0.02 0.08 0.04 0.00 4 6 -0.05 0.07 0.05 -0.06 0.02 -0.05 0.20 -0.12 -0.01 5 1 0.11 0.19 -0.13 -0.12 0.00 -0.10 -0.36 -0.28 0.08 6 1 -0.11 0.19 0.13 -0.12 0.00 -0.10 0.36 -0.28 -0.08 7 1 0.02 0.03 0.05 0.10 -0.28 0.14 -0.02 0.03 0.03 8 1 -0.02 0.03 -0.05 0.10 0.28 0.14 0.02 0.03 -0.03 9 6 0.00 -0.07 -0.04 -0.07 -0.06 0.20 0.01 -0.05 -0.03 10 1 -0.18 -0.04 0.12 -0.16 0.12 0.22 -0.12 -0.02 0.08 11 1 -0.07 -0.10 -0.22 -0.11 0.02 -0.05 -0.04 -0.07 -0.16 12 6 0.00 -0.07 0.04 -0.07 0.06 0.20 -0.01 -0.05 0.03 13 1 0.18 -0.04 -0.12 -0.16 -0.12 0.22 0.12 -0.02 -0.08 14 1 0.07 -0.10 0.22 -0.11 -0.02 -0.05 0.04 -0.07 0.16 15 6 0.01 -0.05 -0.06 -0.06 -0.05 -0.05 -0.15 0.09 0.05 16 6 -0.01 -0.05 0.06 -0.06 0.05 -0.05 0.15 0.09 -0.05 17 8 0.00 -0.06 0.00 0.03 0.00 0.03 0.00 0.10 0.00 18 8 0.06 0.01 -0.07 0.01 0.07 0.01 -0.12 -0.05 0.09 19 8 -0.06 0.01 0.07 0.01 -0.07 0.02 0.12 -0.05 -0.09 20 6 -0.09 0.04 -0.18 0.15 -0.04 -0.18 -0.03 0.06 -0.12 21 1 -0.28 -0.06 -0.39 0.08 0.20 -0.06 -0.13 -0.01 -0.25 22 6 0.09 0.04 0.18 0.15 0.03 -0.18 0.03 0.06 0.12 23 1 0.28 -0.06 0.39 0.08 -0.20 -0.06 0.13 -0.01 0.25 16 17 18 A A A Frequencies -- 685.7621 791.5342 810.4120 Red. masses -- 10.5911 8.3396 3.4240 Frc consts -- 2.9345 3.0785 1.3250 IR Inten -- 1.7426 20.7659 3.5187 Raman Activ -- 10.3093 0.4400 5.9717 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2260 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 2 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 3 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 4 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 5 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 6 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 7 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 8 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 9 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 10 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 11 1 0.00 -0.06 -0.04 0.01 0.01 0.09 0.02 0.09 0.07 12 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 13 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 14 1 0.00 0.06 -0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 15 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 16 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 17 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 18 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 19 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 20 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 21 1 0.03 -0.06 0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 22 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 23 1 0.03 0.06 0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 19 20 21 A A A Frequencies -- 819.4009 847.7743 861.3120 Red. masses -- 1.4504 6.5419 3.5391 Frc consts -- 0.5738 2.7702 1.5469 IR Inten -- 131.1601 1.6512 12.2474 Raman Activ -- 7.8678 10.2443 16.5582 Depolar (P) -- 0.2206 0.7500 0.0223 Depolar (U) -- 0.3614 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.14 -0.02 -0.17 0.02 -0.01 0.00 2 6 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 0.03 -0.14 -0.10 3 6 0.01 0.04 -0.01 0.02 -0.04 0.01 0.03 0.14 -0.10 4 6 -0.02 0.02 -0.03 0.14 -0.02 0.17 0.02 0.01 0.00 5 1 -0.29 0.01 -0.16 -0.33 -0.03 -0.25 -0.10 0.03 -0.09 6 1 -0.29 -0.01 -0.16 0.33 -0.03 0.25 -0.10 -0.03 -0.09 7 1 0.37 0.12 0.21 -0.16 -0.07 -0.04 -0.07 0.11 -0.40 8 1 0.37 -0.12 0.21 0.16 -0.07 0.04 -0.07 -0.11 -0.40 9 6 -0.02 0.00 0.04 0.04 0.01 0.00 -0.05 0.21 0.17 10 1 0.04 -0.01 -0.02 -0.04 0.01 0.08 -0.06 0.17 0.19 11 1 0.02 0.05 0.10 0.00 0.04 -0.16 -0.08 0.21 0.09 12 6 -0.02 0.00 0.04 -0.04 0.01 0.00 -0.05 -0.21 0.17 13 1 0.04 0.01 -0.02 0.04 0.01 -0.08 -0.06 -0.17 0.19 14 1 0.02 -0.05 0.10 0.00 0.04 0.16 -0.09 -0.21 0.09 15 6 0.07 -0.01 0.06 0.33 -0.03 0.26 -0.03 0.00 -0.02 16 6 0.07 0.01 0.06 -0.33 -0.03 -0.26 -0.03 0.00 -0.02 17 8 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 18 8 -0.01 0.00 -0.02 0.07 0.04 0.07 0.01 0.00 0.01 19 8 -0.01 0.00 -0.02 -0.07 0.04 -0.07 0.01 0.00 0.01 20 6 -0.04 -0.02 -0.05 0.04 0.04 -0.02 0.07 0.01 -0.04 21 1 0.31 0.04 0.25 -0.05 0.01 -0.11 -0.05 -0.11 -0.21 22 6 -0.04 0.02 -0.05 -0.04 0.04 0.02 0.07 -0.01 -0.04 23 1 0.31 -0.04 0.25 0.05 0.01 0.11 -0.05 0.11 -0.21 22 23 24 A A A Frequencies -- 897.2978 926.2483 937.8749 Red. masses -- 1.1941 7.1382 1.7702 Frc consts -- 0.5665 3.6082 0.9174 IR Inten -- 4.4113 1.1651 0.9716 Raman Activ -- 10.1494 4.0385 16.0164 Depolar (P) -- 0.4458 0.5379 0.7500 Depolar (U) -- 0.6167 0.6995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 2 6 0.01 0.02 0.00 0.01 0.01 0.03 0.03 0.12 0.04 3 6 0.01 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.12 -0.05 4 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 5 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 6 1 0.24 0.02 0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 7 1 0.04 -0.02 0.00 0.09 0.01 0.07 0.50 0.21 0.20 8 1 0.04 0.02 0.00 0.08 -0.01 0.07 -0.50 0.21 -0.20 9 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 10 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 11 1 0.15 0.34 0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 12 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 13 1 0.27 0.26 -0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 14 1 0.15 -0.34 0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 15 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 16 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 17 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 20 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 21 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 22 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.08 -0.05 0.02 23 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 25 26 27 A A A Frequencies -- 952.8239 973.9178 1009.8990 Red. masses -- 2.3850 1.2460 7.6778 Frc consts -- 1.2757 0.6963 4.6136 IR Inten -- 3.4081 21.5703 101.6903 Raman Activ -- 1.4820 23.2882 0.1501 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 2 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 3 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 4 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 5 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 6 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 7 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 8 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 9 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 10 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 11 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 12 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 13 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 14 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 15 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 16 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 17 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 20 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 21 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 22 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 23 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 28 29 30 A A A Frequencies -- 1066.0955 1067.3591 1097.1639 Red. masses -- 2.6867 1.7611 2.2149 Frc consts -- 1.7991 1.1821 1.5709 IR Inten -- 7.2078 4.7005 22.3416 Raman Activ -- 10.1444 14.9243 2.8590 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3654 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 2 6 0.01 0.14 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 3 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 4 6 -0.02 0.01 -0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 5 1 0.09 -0.09 0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 6 1 0.10 0.09 0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 7 1 0.43 -0.10 -0.13 0.03 -0.06 0.13 -0.18 0.06 -0.19 8 1 0.43 0.10 -0.13 -0.03 -0.05 -0.13 0.18 0.06 0.19 9 6 0.04 0.16 -0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 10 1 -0.02 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 11 1 0.00 0.20 -0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 12 6 0.04 -0.16 -0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 13 1 -0.03 -0.25 -0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 14 1 0.00 -0.20 -0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 15 6 0.01 0.00 0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.04 16 6 0.01 0.00 0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.03 17 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.08 -0.12 0.08 0.02 0.03 -0.04 0.02 -0.05 0.15 21 1 -0.11 -0.13 0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 22 6 -0.08 0.12 0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 23 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 31 32 33 A A A Frequencies -- 1116.5037 1149.0997 1161.0352 Red. masses -- 1.4135 1.5521 2.1293 Frc consts -- 1.0382 1.2075 1.6912 IR Inten -- 2.4909 0.1733 27.5825 Raman Activ -- 2.0282 0.2575 0.7473 Depolar (P) -- 0.6960 0.7499 0.7499 Depolar (U) -- 0.8208 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 2 6 0.04 0.03 0.07 0.01 -0.06 0.00 0.02 0.02 0.02 3 6 0.04 -0.03 0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 4 6 0.02 -0.02 0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 5 1 -0.14 0.22 -0.21 0.23 0.00 0.03 0.57 0.07 0.03 6 1 -0.14 -0.22 -0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 7 1 -0.39 -0.11 -0.15 0.28 0.00 0.20 0.01 0.02 -0.04 8 1 -0.39 0.11 -0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 9 6 0.02 0.06 -0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 10 1 -0.01 -0.01 0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 11 1 0.03 0.15 -0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 12 6 0.02 -0.06 -0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 13 1 -0.01 0.01 0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 14 1 0.03 -0.15 -0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 15 6 0.00 -0.01 -0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 16 6 0.00 0.01 -0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 17 8 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 20 6 -0.05 0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 21 1 0.23 0.14 0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 22 6 -0.05 -0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 23 1 0.23 -0.14 0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 34 35 36 A A A Frequencies -- 1166.1358 1182.1385 1189.1012 Red. masses -- 1.5245 1.5741 1.6791 Frc consts -- 1.2214 1.2960 1.3988 IR Inten -- 27.6647 15.4097 2.5764 Raman Activ -- 29.1452 1.6047 8.9148 Depolar (P) -- 0.2226 0.7500 0.4793 Depolar (U) -- 0.3641 0.8571 0.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.03 0.03 0.00 0.04 -0.02 0.03 0.01 2 6 0.02 0.01 -0.05 0.07 -0.01 0.07 -0.07 0.00 0.02 3 6 0.02 -0.01 -0.05 -0.07 -0.01 -0.07 -0.07 0.00 0.02 4 6 -0.02 -0.08 0.03 -0.03 0.00 -0.04 -0.02 -0.03 0.01 5 1 0.20 0.54 -0.24 -0.28 0.04 -0.12 0.14 0.24 -0.09 6 1 0.20 -0.54 -0.24 0.28 0.04 0.12 0.13 -0.24 -0.09 7 1 0.16 -0.01 -0.14 0.34 0.07 0.20 0.13 0.07 0.38 8 1 0.16 0.01 -0.14 -0.34 0.07 -0.20 0.14 -0.07 0.38 9 6 -0.01 -0.05 0.03 0.10 0.00 0.03 0.01 0.09 -0.03 10 1 0.02 -0.02 -0.02 -0.16 0.09 0.23 0.01 0.24 -0.09 11 1 -0.01 -0.10 0.08 -0.04 -0.11 -0.24 -0.01 0.04 -0.04 12 6 -0.01 0.05 0.03 -0.10 0.00 -0.03 0.01 -0.09 -0.03 13 1 0.02 0.02 -0.02 0.16 0.09 -0.23 0.01 -0.24 -0.09 14 1 -0.01 0.10 0.08 0.04 -0.11 0.24 -0.01 -0.04 -0.04 15 6 0.04 -0.02 -0.04 0.00 -0.01 -0.02 0.02 -0.01 -0.01 16 6 0.04 0.02 -0.04 0.00 -0.01 0.02 0.02 0.01 -0.01 17 8 -0.04 0.00 0.04 0.00 0.01 0.00 -0.02 0.00 0.02 18 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 20 6 -0.02 -0.04 0.03 0.03 0.02 0.05 0.06 0.10 -0.01 21 1 -0.01 -0.14 -0.03 -0.20 -0.02 -0.14 -0.19 0.33 -0.04 22 6 -0.02 0.04 0.03 -0.03 0.02 -0.05 0.06 -0.10 -0.01 23 1 -0.01 0.14 -0.03 0.19 -0.02 0.14 -0.19 -0.33 -0.04 37 38 39 A A A Frequencies -- 1294.3322 1303.3048 1317.4818 Red. masses -- 1.2204 2.0942 1.5871 Frc consts -- 1.2046 2.0958 1.6231 IR Inten -- 1.1535 221.2215 114.8624 Raman Activ -- 9.8151 61.2285 10.8632 Depolar (P) -- 0.7500 0.2229 0.2189 Depolar (U) -- 0.8571 0.3645 0.3592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.05 -0.02 -0.02 -0.03 0.03 2 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 0.02 0.00 0.01 3 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.07 -0.05 -0.02 -0.02 0.03 0.03 5 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 -0.15 -0.21 0.11 6 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 -0.15 0.21 0.11 7 1 0.29 -0.06 -0.47 0.20 -0.03 -0.32 0.16 -0.03 -0.34 8 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 0.16 0.03 -0.34 9 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 10 1 0.01 -0.09 0.02 0.02 0.05 -0.05 0.04 -0.04 -0.04 11 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 -0.05 -0.25 0.17 12 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 13 1 -0.01 -0.09 -0.02 0.02 -0.06 -0.05 0.04 0.04 -0.04 14 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 -0.05 0.25 0.17 15 6 0.01 0.00 0.00 -0.12 0.06 0.10 0.08 -0.05 -0.09 16 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 0.08 0.05 -0.09 17 8 0.00 0.01 0.00 0.08 0.00 -0.07 -0.05 0.00 0.05 18 8 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 20 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 0.02 0.00 21 1 -0.17 0.35 0.14 -0.17 0.41 0.17 -0.15 0.34 0.13 22 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 -0.02 0.00 23 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 -0.15 -0.34 0.13 40 41 42 A A A Frequencies -- 1380.0428 1407.6225 1419.9541 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1169 1.2906 IR Inten -- 4.9870 21.8735 1.5966 Raman Activ -- 8.5927 31.5851 3.9263 Depolar (P) -- 0.5578 0.2894 0.7500 Depolar (U) -- 0.7161 0.4489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 2 6 0.04 0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 3 6 0.04 -0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 4 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 5 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 6 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 7 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 0.01 0.01 0.01 8 1 -0.13 0.03 0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 9 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 10 1 0.13 0.42 -0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 11 1 -0.07 -0.23 0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 12 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 13 1 0.13 -0.42 -0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 14 1 -0.07 0.23 0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 15 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 21 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 22 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 23 1 0.08 0.17 -0.06 0.07 0.11 -0.07 -0.02 -0.04 0.01 43 44 45 A A A Frequencies -- 1465.3381 1515.0296 1529.0222 Red. masses -- 1.5289 1.3793 1.4034 Frc consts -- 1.9342 1.8654 1.9331 IR Inten -- 4.8819 7.4948 1.1149 Raman Activ -- 1.6436 0.3272 0.3159 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 4 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 6 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 7 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 8 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 9 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 10 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.02 11 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 12 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 13 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.02 14 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 21 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 22 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 23 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 46 47 48 A A A Frequencies -- 1545.5153 1600.9217 1655.5166 Red. masses -- 2.3408 1.7033 3.6744 Frc consts -- 3.2943 2.5720 5.9334 IR Inten -- 31.2864 4.0379 7.2507 Raman Activ -- 92.8196 5.2821 5.9770 Depolar (P) -- 0.2791 0.4932 0.7428 Depolar (U) -- 0.4364 0.6606 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 2 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 3 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 4 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 5 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 6 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 7 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 8 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 9 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 10 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 11 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 12 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 13 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 14 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 15 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 19 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 20 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.07 0.22 0.05 21 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 22 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 23 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 49 50 51 A A A Frequencies -- 1669.4227 1702.8569 1725.2252 Red. masses -- 1.1683 1.1368 2.6365 Frc consts -- 1.9183 1.9422 4.6235 IR Inten -- 17.4891 6.2546 14.1900 Raman Activ -- 14.0478 19.3649 12.3463 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 2 6 0.02 0.01 -0.02 0.01 0.02 -0.02 0.11 0.07 -0.12 3 6 -0.02 0.01 0.02 0.01 -0.02 -0.02 -0.11 0.07 0.12 4 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.01 6 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 0.01 7 1 0.03 0.02 -0.04 0.00 -0.02 0.01 0.12 0.09 -0.20 8 1 -0.03 0.02 0.04 0.00 0.02 0.01 -0.12 0.09 0.20 9 6 0.01 -0.04 -0.04 0.01 -0.02 -0.05 0.01 0.00 0.00 10 1 -0.35 0.23 0.23 -0.35 0.19 0.25 0.18 -0.09 -0.15 11 1 0.22 0.19 0.40 0.21 0.16 0.44 -0.09 -0.03 -0.32 12 6 -0.01 -0.04 0.04 0.01 0.02 -0.05 -0.01 0.00 0.00 13 1 0.35 0.23 -0.23 -0.35 -0.19 0.25 -0.18 -0.09 0.15 14 1 -0.22 0.19 -0.40 0.21 -0.16 0.44 0.09 -0.03 0.32 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 -0.03 -0.01 0.03 0.01 0.13 -0.10 -0.12 21 1 -0.03 0.13 0.02 0.03 -0.04 -0.01 -0.10 0.42 0.05 22 6 -0.03 -0.03 0.03 -0.01 -0.03 0.01 -0.13 -0.10 0.12 23 1 0.03 0.13 -0.02 0.03 0.04 -0.01 0.10 0.42 -0.05 52 53 54 A A A Frequencies -- 1980.6605 2064.4891 3206.8367 Red. masses -- 12.7057 12.3337 1.0742 Frc consts -- 29.3677 30.9719 6.5087 IR Inten -- 637.9249 229.9268 9.0413 Raman Activ -- 34.3259 96.4365 54.1720 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 5 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 6 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 7 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 8 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 10 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 -0.21 -0.47 11 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 0.10 -0.03 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 13 1 -0.02 -0.01 0.03 0.00 0.01 0.01 0.48 -0.21 0.46 14 1 0.01 0.03 0.04 -0.01 0.04 0.02 -0.10 -0.03 0.01 15 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 16 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 19 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0477 3290.0811 3304.7062 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5743 6.9403 7.0226 IR Inten -- 20.7201 3.3024 7.8854 Raman Activ -- 182.1646 18.4189 38.7113 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7294 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 8 1 0.00 0.02 0.00 0.01 0.04 0.00 -0.01 -0.05 0.00 9 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 10 1 0.47 0.20 0.46 0.05 0.03 0.06 0.09 0.05 0.10 11 1 -0.15 0.05 0.03 0.63 -0.25 -0.19 0.61 -0.25 -0.19 12 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 13 1 0.47 -0.20 0.46 -0.05 0.03 -0.06 0.09 -0.05 0.10 14 1 -0.15 -0.05 0.03 -0.62 -0.25 0.19 0.61 0.25 -0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3935 3350.4019 3362.7682 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1673 4.0961 10.0560 Raman Activ -- 48.9566 88.7400 19.7005 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 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 0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 3 6 0.00 0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 7 1 0.04 -0.32 0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 8 1 -0.04 -0.32 -0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 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 0.01 0.00 0.01 11 1 0.02 -0.01 -0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 21 1 0.33 0.31 -0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 22 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 23 1 -0.33 0.31 0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 61 62 63 A A A Frequencies -- 3373.0056 3470.0232 3487.6314 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7395 7.8861 IR Inten -- 13.0602 0.1235 1.2548 Raman Activ -- 212.3981 42.8289 73.3481 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 6 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 7 1 0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 0.27 0.38 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.129152003.255842628.50803 X 1.00000 0.00002 -0.00152 Y -0.00002 1.00000 0.00002 Z 0.00152 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90090 0.68660 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.9 (Joules/Mol) 122.64792 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.02 189.09 223.05 277.15 331.12 (Kelvin) 378.73 381.55 580.22 627.57 696.09 846.11 891.19 914.01 933.58 986.66 1138.84 1166.00 1178.93 1219.76 1239.23 1291.01 1332.66 1349.39 1370.90 1401.25 1453.02 1533.87 1535.69 1578.57 1606.40 1653.30 1670.47 1677.81 1700.83 1710.85 1862.25 1875.16 1895.56 1985.57 2025.25 2042.99 2108.29 2179.79 2199.92 2223.65 2303.37 2381.92 2401.92 2450.03 2482.21 2849.73 2970.34 4613.92 4644.43 4733.69 4754.73 4804.64 4820.48 4838.27 4853.00 4992.58 5017.92 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159901 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.835 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282255D-73 -73.549358 -169.353655 Total V=0 0.224950D+17 16.352086 37.652071 Vib (Bot) 0.300295D-87 -87.522452 -201.527893 Vib (Bot) 1 0.487736D+01 0.688185 1.584604 Vib (Bot) 2 0.155067D+01 0.190519 0.438686 Vib (Bot) 3 0.130600D+01 0.115943 0.266968 Vib (Bot) 4 0.103798D+01 0.016187 0.037272 Vib (Bot) 5 0.855776D+00 -0.067640 -0.155747 Vib (Bot) 6 0.736696D+00 -0.132712 -0.305580 Vib (Bot) 7 0.730531D+00 -0.136361 -0.313983 Vib (Bot) 8 0.440914D+00 -0.355646 -0.818905 Vib (Bot) 9 0.397531D+00 -0.400629 -0.922483 Vib (Bot) 10 0.344558D+00 -0.462737 -1.065492 Vib (Bot) 11 0.257019D+00 -0.590034 -1.358604 Vib (Bot) 12 0.236246D+00 -0.626635 -1.442880 Vib (V=0) 0.239327D+03 2.378992 5.477833 Vib (V=0) 1 0.540292D+01 0.732629 1.686940 Vib (V=0) 2 0.212929D+01 0.328234 0.755787 Vib (V=0) 3 0.189844D+01 0.278397 0.641032 Vib (V=0) 4 0.165213D+01 0.218043 0.502063 Vib (V=0) 5 0.149114D+01 0.173517 0.399539 Vib (V=0) 6 0.139035D+01 0.143124 0.329555 Vib (V=0) 7 0.138525D+01 0.141530 0.325884 Vib (V=0) 8 0.116664D+01 0.066936 0.154125 Vib (V=0) 9 0.113877D+01 0.056437 0.129951 Vib (V=0) 10 0.110722D+01 0.044235 0.101856 Vib (V=0) 11 0.106219D+01 0.026203 0.060334 Vib (V=0) 12 0.105300D+01 0.022430 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100642D+07 6.002778 13.821908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010788 -0.000002934 0.000007087 2 6 0.000007926 0.000007098 -0.000004216 3 6 0.000007054 0.000003716 -0.000007102 4 6 -0.000007114 -0.000006671 0.000011401 5 1 0.000008821 -0.000003493 -0.000007048 6 1 0.000001177 0.000003871 -0.000003810 7 1 0.000000430 -0.000000516 0.000002850 8 1 -0.000010215 0.000002467 0.000007477 9 6 0.000001854 0.000001245 -0.000002694 10 1 -0.000000988 -0.000000178 -0.000001119 11 1 0.000003806 -0.000000510 -0.000001156 12 6 -0.000002195 -0.000000780 -0.000001083 13 1 0.000001590 0.000000912 0.000001218 14 1 0.000006516 0.000000246 -0.000005140 15 6 0.000000774 0.000000281 0.000001276 16 6 0.000000075 -0.000002493 0.000000288 17 8 0.000002065 0.000000466 -0.000002918 18 8 -0.000001961 0.000000822 0.000001635 19 8 -0.000004922 -0.000000973 0.000004638 20 6 -0.000003882 -0.000001262 0.000000725 21 1 0.000000803 0.000000311 -0.000000909 22 6 -0.000000081 -0.000001483 -0.000001850 23 1 -0.000000743 -0.000000141 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011401 RMS 0.000004174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013830 RMS 0.000003061 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04829 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05064 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06958 Eigenvalues --- 0.07802 0.08421 0.08812 0.09751 0.10423 Eigenvalues --- 0.11699 0.13027 0.13953 0.14138 0.14209 Eigenvalues --- 0.16250 0.16874 0.20950 0.21844 0.25183 Eigenvalues --- 0.25993 0.26955 0.27806 0.29437 0.30154 Eigenvalues --- 0.35587 0.36392 0.36501 0.36935 0.38000 Eigenvalues --- 0.38571 0.38886 0.39664 0.39749 0.39781 Eigenvalues --- 0.39805 0.42456 0.42633 0.47411 0.48256 Eigenvalues --- 0.51405 1.01948 1.03423 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R24 1 -0.57141 -0.57139 0.13649 -0.13644 -0.13072 R2 D38 D63 D57 D31 1 0.12982 -0.12670 0.12669 -0.11904 0.11903 Angle between quadratic step and forces= 68.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025004 RMS(Int)= 0.00000002 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 4.27163 0.00000 0.00000 0.00053 0.00053 4.27216 R2 2.59486 0.00000 0.00000 -0.00002 -0.00002 2.59484 R3 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R4 2.79953 0.00000 0.00000 -0.00002 -0.00002 2.79951 R5 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R6 2.87017 0.00000 0.00000 -0.00001 -0.00001 2.87016 R7 2.58902 0.00000 0.00000 -0.00003 -0.00003 2.58899 R8 4.27249 -0.00001 0.00000 -0.00033 -0.00033 4.27216 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87014 0.00000 0.00000 0.00002 0.00002 2.87016 R11 2.58900 0.00000 0.00000 -0.00001 -0.00001 2.58899 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R15 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R16 2.94577 0.00000 0.00000 -0.00001 -0.00001 2.94575 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R18 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R19 2.63712 0.00000 0.00000 0.00002 0.00002 2.63715 R20 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R21 2.63718 0.00000 0.00000 -0.00003 -0.00003 2.63715 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R24 2.64104 0.00000 0.00000 0.00002 0.00002 2.64107 R25 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.87461 0.00000 0.00000 -0.00003 -0.00003 1.87457 A2 1.57936 0.00000 0.00000 -0.00004 -0.00004 1.57932 A3 1.68110 -0.00001 0.00000 0.00006 0.00006 1.68117 A4 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 A5 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A6 2.08967 0.00000 0.00000 0.00003 0.00003 2.08969 A7 1.71363 0.00001 0.00000 0.00024 0.00024 1.71387 A8 1.72142 -0.00001 0.00000 -0.00024 -0.00024 1.72118 A9 1.64394 0.00000 0.00000 -0.00002 -0.00002 1.64393 A10 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A11 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A12 2.08740 0.00000 0.00000 0.00005 0.00005 2.08745 A13 1.71390 0.00000 0.00000 -0.00003 -0.00003 1.71387 A14 1.72112 -0.00001 0.00000 0.00006 0.00006 1.72118 A15 1.64390 0.00001 0.00000 0.00002 0.00002 1.64393 A16 2.02432 0.00000 0.00000 -0.00004 -0.00004 2.02428 A17 2.09542 0.00000 0.00000 0.00002 0.00002 2.09544 A18 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 A19 1.87453 0.00000 0.00000 0.00004 0.00004 1.87457 A20 2.20957 0.00000 0.00000 -0.00006 -0.00006 2.20951 A21 1.88505 0.00000 0.00000 0.00001 0.00001 1.88507 A22 1.57915 0.00000 0.00000 0.00017 0.00017 1.57932 A23 1.68129 -0.00001 0.00000 -0.00012 -0.00012 1.68117 A24 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A25 1.84981 0.00000 0.00000 -0.00003 -0.00003 1.84978 A26 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A27 1.96501 0.00000 0.00000 0.00003 0.00003 1.96504 A28 1.85451 0.00000 0.00000 0.00001 0.00001 1.85452 A29 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A30 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A31 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A32 1.84975 0.00000 0.00000 0.00003 0.00003 1.84978 A33 1.94449 0.00000 0.00000 -0.00005 -0.00005 1.94444 A34 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A35 1.94901 0.00000 0.00000 0.00001 0.00001 1.94903 A36 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85452 A37 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A38 2.28814 0.00000 0.00000 0.00002 0.00002 2.28816 A39 2.13316 0.00000 0.00000 -0.00003 -0.00003 2.13313 A40 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A41 2.28818 0.00000 0.00000 -0.00001 -0.00001 2.28816 A42 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A43 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A46 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A47 2.07675 0.00000 0.00000 0.00003 0.00003 2.07678 A48 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A49 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 D1 -3.12516 0.00000 0.00000 0.00033 0.00033 -3.12483 D2 1.09848 0.00000 0.00000 0.00035 0.00035 1.09883 D3 -1.00989 0.00000 0.00000 0.00035 0.00035 -1.00954 D4 -0.87602 0.00000 0.00000 0.00029 0.00029 -0.87574 D5 -2.93557 0.00000 0.00000 0.00031 0.00031 -2.93526 D6 1.23925 0.00000 0.00000 0.00030 0.00030 1.23955 D7 1.21825 0.00000 0.00000 0.00031 0.00031 1.21857 D8 -0.84129 0.00000 0.00000 0.00033 0.00033 -0.84096 D9 -2.94966 0.00000 0.00000 0.00033 0.00033 -2.94933 D10 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D11 1.81731 0.00000 0.00000 -0.00012 -0.00012 1.81718 D12 -1.79573 0.00001 0.00000 -0.00024 -0.00024 -1.79596 D13 -1.81692 -0.00001 0.00000 -0.00027 -0.00027 -1.81718 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 2.67019 0.00000 0.00000 -0.00015 -0.00015 2.67004 D16 1.79626 -0.00001 0.00000 -0.00029 -0.00029 1.79596 D17 -2.66997 0.00000 0.00000 -0.00007 -0.00007 -2.67004 D18 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D19 1.86034 0.00000 0.00000 0.00021 0.00021 1.86056 D20 -1.26111 0.00000 0.00000 0.00026 0.00026 -1.26085 D21 -0.07068 0.00000 0.00000 0.00022 0.00022 -0.07046 D22 3.09105 0.00000 0.00000 0.00027 0.00027 3.09132 D23 -2.77881 0.00000 0.00000 0.00021 0.00021 -2.77860 D24 0.38292 0.00000 0.00000 0.00026 0.00026 0.38318 D25 -1.16939 0.00000 0.00000 0.00001 0.00001 -1.16939 D26 3.04570 0.00000 0.00000 -0.00004 -0.00004 3.04567 D27 1.03585 0.00000 0.00000 -0.00002 -0.00002 1.03583 D28 -2.97652 0.00000 0.00000 -0.00013 -0.00013 -2.97665 D29 1.23858 0.00000 0.00000 -0.00018 -0.00018 1.23840 D30 -0.77128 0.00000 0.00000 -0.00016 -0.00016 -0.77144 D31 0.57348 0.00000 0.00000 -0.00015 -0.00015 0.57334 D32 -1.49460 0.00000 0.00000 -0.00019 -0.00019 -1.49480 D33 2.77872 0.00000 0.00000 -0.00017 -0.00017 2.77855 D34 1.17736 -0.00001 0.00000 -0.00013 -0.00013 1.17723 D35 -1.71488 -0.00001 0.00000 -0.00022 -0.00022 -1.71510 D36 2.95699 0.00000 0.00000 0.00014 0.00014 2.95712 D37 0.06475 0.00000 0.00000 0.00005 0.00005 0.06480 D38 -0.60979 0.00000 0.00000 0.00015 0.00015 -0.60964 D39 2.78116 0.00000 0.00000 0.00006 0.00006 2.78123 D40 3.12449 0.00000 0.00000 0.00033 0.00033 3.12483 D41 0.87541 0.00000 0.00000 0.00032 0.00032 0.87574 D42 -1.21888 0.00000 0.00000 0.00031 0.00031 -1.21857 D43 -1.09913 0.00000 0.00000 0.00030 0.00030 -1.09883 D44 2.93497 0.00000 0.00000 0.00029 0.00029 2.93526 D45 0.84068 0.00000 0.00000 0.00028 0.00028 0.84096 D46 1.00923 0.00000 0.00000 0.00031 0.00031 1.00954 D47 -1.23985 0.00000 0.00000 0.00030 0.00030 -1.23955 D48 2.94904 0.00000 0.00000 0.00029 0.00029 2.94933 D49 -3.04576 0.00000 0.00000 0.00009 0.00009 -3.04567 D50 -1.03591 0.00000 0.00000 0.00008 0.00008 -1.03583 D51 1.16930 0.00001 0.00000 0.00008 0.00008 1.16939 D52 -1.23847 0.00000 0.00000 0.00007 0.00007 -1.23840 D53 0.77137 0.00000 0.00000 0.00007 0.00007 0.77144 D54 2.97658 0.00000 0.00000 0.00007 0.00007 2.97665 D55 1.49477 0.00000 0.00000 0.00003 0.00003 1.49480 D56 -2.77857 0.00000 0.00000 0.00002 0.00002 -2.77855 D57 -0.57336 0.00000 0.00000 0.00002 0.00002 -0.57333 D58 1.71522 0.00000 0.00000 -0.00013 -0.00013 1.71510 D59 -1.17712 0.00000 0.00000 -0.00011 -0.00011 -1.17723 D60 -0.06469 0.00000 0.00000 -0.00011 -0.00011 -0.06480 D61 -2.95703 0.00000 0.00000 -0.00009 -0.00009 -2.95712 D62 -2.78118 0.00000 0.00000 -0.00005 -0.00005 -2.78123 D63 0.60967 0.00000 0.00000 -0.00003 -0.00003 0.60964 D64 0.07038 0.00000 0.00000 0.00007 0.00007 0.07046 D65 -3.09138 0.00000 0.00000 0.00006 0.00006 -3.09132 D66 -1.86063 0.00000 0.00000 0.00008 0.00008 -1.86056 D67 1.26079 0.00000 0.00000 0.00006 0.00006 1.26085 D68 2.77865 0.00000 0.00000 -0.00005 -0.00005 2.77860 D69 -0.38311 0.00000 0.00000 -0.00007 -0.00007 -0.38318 D70 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D71 2.04186 0.00000 0.00000 0.00011 0.00011 2.04198 D72 -2.20287 0.00000 0.00000 0.00012 0.00012 -2.20275 D73 -2.04205 0.00000 0.00000 0.00007 0.00007 -2.04198 D74 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D75 2.03833 0.00000 0.00000 0.00014 0.00014 2.03846 D76 2.20267 0.00000 0.00000 0.00008 0.00008 2.20275 D77 -2.03859 0.00000 0.00000 0.00013 0.00013 -2.03846 D78 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D79 0.11746 0.00000 0.00000 -0.00018 -0.00018 0.11728 D80 -3.04207 0.00000 0.00000 -0.00022 -0.00022 -3.04229 D81 -0.11735 0.00000 0.00000 0.00007 0.00007 -0.11728 D82 3.04220 0.00000 0.00000 0.00009 0.00009 3.04229 D83 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D84 2.89409 0.00000 0.00000 0.00002 0.00002 2.89411 D85 -2.89405 0.00000 0.00000 -0.00006 -0.00006 -2.89411 D86 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.350083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2604 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0633 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5188 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3701 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2609 -DE/DX = 0.0 ! ! R9 R(3,7) 1.074 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5188 -DE/DX = 0.0 ! ! R11 R(3,20) 1.37 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0633 -DE/DX = 0.0 ! ! R13 R(4,16) 1.4814 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,11) 1.079 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5588 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0848 -DE/DX = 0.0 ! ! R18 R(12,14) 1.079 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3955 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1912 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0731 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3976 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.407 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.4905 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.3202 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.5967 -DE/DX = 0.0 ! ! A5 A(4,1,15) 108.0063 -DE/DX = 0.0 ! ! A6 A(5,1,15) 119.7291 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.1835 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.6301 -DE/DX = 0.0 ! ! A9 A(1,2,22) 94.1911 -DE/DX = 0.0 ! ! A10 A(8,2,12) 115.984 -DE/DX = 0.0 ! ! A11 A(8,2,22) 120.0609 -DE/DX = 0.0 ! ! A12 A(12,2,22) 119.5995 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.199 -DE/DX = 0.0 ! ! A14 A(4,3,9) 98.6131 -DE/DX = 0.0 ! ! A15 A(4,3,20) 94.1887 -DE/DX = 0.0 ! ! A16 A(7,3,9) 115.985 -DE/DX = 0.0 ! ! A17 A(7,3,20) 120.0586 -DE/DX = 0.0 ! ! A18 A(9,3,20) 119.6024 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4029 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.5992 -DE/DX = 0.0 ! ! A21 A(1,4,16) 108.0056 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.4788 -DE/DX = 0.0 ! ! A23 A(3,4,16) 96.3307 -DE/DX = 0.0 ! ! A24 A(6,4,16) 119.7307 -DE/DX = 0.0 ! ! A25 A(3,9,10) 105.9863 -DE/DX = 0.0 ! ! A26 A(3,9,11) 111.4076 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.5868 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.2556 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.5224 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6724 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.5887 -DE/DX = 0.0 ! ! A32 A(2,12,13) 105.9827 -DE/DX = 0.0 ! ! A33 A(2,12,14) 111.4112 -DE/DX = 0.0 ! ! A34 A(9,12,13) 108.5215 -DE/DX = 0.0 ! ! A35 A(9,12,14) 111.6703 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.2564 -DE/DX = 0.0 ! ! A37 A(1,15,17) 106.6684 -DE/DX = 0.0 ! ! A38 A(1,15,19) 131.1008 -DE/DX = 0.0 ! ! A39 A(17,15,19) 122.221 -DE/DX = 0.0 ! ! A40 A(4,16,17) 106.6693 -DE/DX = 0.0 ! ! A41 A(4,16,18) 131.1028 -DE/DX = 0.0 ! ! A42 A(17,16,18) 122.218 -DE/DX = 0.0 ! ! A43 A(15,17,16) 110.1954 -DE/DX = 0.0 ! ! A44 A(3,20,21) 120.0823 -DE/DX = 0.0 ! ! A45 A(3,20,22) 118.991 -DE/DX = 0.0 ! ! A46 A(21,20,22) 119.3768 -DE/DX = 0.0 ! ! A47 A(2,22,20) 118.9889 -DE/DX = 0.0 ! ! A48 A(2,22,23) 120.0826 -DE/DX = 0.0 ! ! A49 A(20,22,23) 119.3772 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.0582 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 62.9385 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -57.8622 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -50.1924 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -168.1957 -DE/DX = 0.0 ! ! D6 D(5,1,2,22) 71.0036 -DE/DX = 0.0 ! ! D7 D(15,1,2,8) 69.8009 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) -48.2025 -DE/DX = 0.0 ! ! D9 D(15,1,2,22) -169.0031 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0201 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 104.1241 -DE/DX = 0.0 ! ! D12 D(2,1,4,16) -102.8877 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -104.1017 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D15 D(5,1,4,16) 152.9906 -DE/DX = 0.0 ! ! D16 D(15,1,4,3) 102.9181 -DE/DX = 0.0 ! ! D17 D(15,1,4,6) -152.978 -DE/DX = 0.0 ! ! D18 D(15,1,4,16) 0.0103 -DE/DX = 0.0 ! ! D19 D(2,1,15,17) 106.5899 -DE/DX = 0.0 ! ! D20 D(2,1,15,19) -72.2562 -DE/DX = 0.0 ! ! D21 D(4,1,15,17) -4.0497 -DE/DX = 0.0 ! ! D22 D(4,1,15,19) 177.1042 -DE/DX = 0.0 ! ! D23 D(5,1,15,17) -159.2141 -DE/DX = 0.0 ! ! D24 D(5,1,15,19) 21.9398 -DE/DX = 0.0 ! ! D25 D(1,2,12,9) -67.0012 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 174.506 -DE/DX = 0.0 ! ! D27 D(1,2,12,14) 59.3496 -DE/DX = 0.0 ! ! D28 D(8,2,12,9) -170.5419 -DE/DX = 0.0 ! ! D29 D(8,2,12,13) 70.9653 -DE/DX = 0.0 ! ! D30 D(8,2,12,14) -44.1911 -DE/DX = 0.0 ! ! D31 D(22,2,12,9) 32.8582 -DE/DX = 0.0 ! ! D32 D(22,2,12,13) -85.6345 -DE/DX = 0.0 ! ! D33 D(22,2,12,14) 159.209 -DE/DX = 0.0 ! ! D34 D(1,2,22,20) 67.4576 -DE/DX = 0.0 ! ! D35 D(1,2,22,23) -98.2552 -DE/DX = 0.0 ! ! D36 D(8,2,22,20) 169.4228 -DE/DX = 0.0 ! ! D37 D(8,2,22,23) 3.71 -DE/DX = 0.0 ! ! D38 D(12,2,22,20) -34.9383 -DE/DX = 0.0 ! ! D39 D(12,2,22,23) 159.3489 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 179.0203 -DE/DX = 0.0 ! ! D41 D(7,3,4,6) 50.1576 -DE/DX = 0.0 ! ! D42 D(7,3,4,16) -69.8366 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -62.9757 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 168.1616 -DE/DX = 0.0 ! ! D45 D(9,3,4,16) 48.1675 -DE/DX = 0.0 ! ! D46 D(20,3,4,1) 57.8244 -DE/DX = 0.0 ! ! D47 D(20,3,4,6) -71.0383 -DE/DX = 0.0 ! ! D48 D(20,3,4,16) 168.9675 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) -174.509 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) -59.3533 -DE/DX = 0.0 ! ! D51 D(4,3,9,12) 66.996 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -70.9593 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 44.1963 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 170.5457 -DE/DX = 0.0 ! ! D55 D(20,3,9,10) 85.644 -DE/DX = 0.0 ! ! D56 D(20,3,9,11) -159.2004 -DE/DX = 0.0 ! ! D57 D(20,3,9,12) -32.851 -DE/DX = 0.0 ! ! D58 D(4,3,20,21) 98.2751 -DE/DX = 0.0 ! ! D59 D(4,3,20,22) -67.4439 -DE/DX = 0.0 ! ! D60 D(7,3,20,21) -3.7065 -DE/DX = 0.0 ! ! D61 D(7,3,20,22) -169.4254 -DE/DX = 0.0 ! ! D62 D(9,3,20,21) -159.3497 -DE/DX = 0.0 ! ! D63 D(9,3,20,22) 34.9313 -DE/DX = 0.0 ! ! D64 D(1,4,16,17) 4.0327 -DE/DX = 0.0 ! ! D65 D(1,4,16,18) -177.1229 -DE/DX = 0.0 ! ! D66 D(3,4,16,17) -106.6064 -DE/DX = 0.0 ! ! D67 D(3,4,16,18) 72.238 -DE/DX = 0.0 ! ! D68 D(6,4,16,17) 159.2048 -DE/DX = 0.0 ! ! D69 D(6,4,16,18) -21.9508 -DE/DX = 0.0 ! ! D70 D(3,9,12,2) -0.0035 -DE/DX = 0.0 ! ! D71 D(3,9,12,13) 116.9901 -DE/DX = 0.0 ! ! D72 D(3,9,12,14) -126.215 -DE/DX = 0.0 ! ! D73 D(10,9,12,2) -117.0009 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) -0.0073 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 116.7875 -DE/DX = 0.0 ! ! D76 D(11,9,12,2) 126.2035 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -116.8029 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) -0.008 -DE/DX = 0.0 ! ! D79 D(1,15,17,16) 6.7298 -DE/DX = 0.0 ! ! D80 D(19,15,17,16) -174.298 -DE/DX = 0.0 ! ! D81 D(4,16,17,15) -6.7238 -DE/DX = 0.0 ! ! D82 D(18,16,17,15) 174.3054 -DE/DX = 0.0 ! ! D83 D(3,20,22,2) 0.0041 -DE/DX = 0.0 ! ! D84 D(3,20,22,23) 165.8191 -DE/DX = 0.0 ! ! D85 D(21,20,22,2) -165.817 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 19 18:27:06 2015.