Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19392. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - E lectrocyclic\Electrocyclic Reactant Optimised.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74303 0.04644 0. H 0.26135 0.1584 -0.33549 C -1.95828 0.4886 -0.35926 H -2.36719 1.12371 -1.10865 C -1.25934 -0.79108 1.16832 C -2.69265 -0.27625 0.74129 H -0.95139 -0.41622 2.16893 H -3.16653 0.36459 1.51608 C -3.66523 -1.31822 0.2517 O -3.6068 -2.05339 -0.70224 O -4.7465 -1.3039 1.10352 C -5.78725 -2.28883 0.85808 H -6.61558 -1.92301 1.47334 H -6.0442 -2.31558 -0.20603 H -5.42616 -3.26524 1.19768 C -1.03883 -2.27985 1.12753 O -1.47804 -3.10516 1.89317 O -0.20003 -2.60335 0.09271 C 0.03898 -4.02149 -0.13119 H 0.90514 -4.01523 -0.80051 H 0.25049 -4.52946 0.81536 H -0.84778 -4.44549 -0.61474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0648 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3422 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5274 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.064 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.5282 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5817 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.112 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5056 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1115 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5071 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2058 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3766 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4538 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.095 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.095 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2084 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.3708 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4555 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 137.3124 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.1328 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 94.5495 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 137.1491 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 94.4421 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 128.4078 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 85.4881 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1932 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 118.1629 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 112.5917 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 116.5689 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.4909 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 85.5191 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 114.7266 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 114.9725 calculate D2E/DX2 analytically ! ! A16 A(5,6,8) 112.6935 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 116.5808 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.4822 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 130.3365 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.3786 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 122.2739 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.7949 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 102.7321 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 110.4017 calculate D2E/DX2 analytically ! ! A25 A(11,12,15) 108.4015 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 112.1332 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 111.9113 calculate D2E/DX2 analytically ! ! A28 A(14,12,15) 110.914 calculate D2E/DX2 analytically ! ! A29 A(5,16,17) 127.2254 calculate D2E/DX2 analytically ! ! A30 A(5,16,18) 110.0859 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 122.6522 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 116.5225 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 102.6168 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.5358 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 108.1861 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.2353 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 111.8913 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 111.0042 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.747 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 178.8852 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9048 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) -0.2727 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.0106 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 68.2208 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -61.1923 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.2635 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -112.5051 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 118.0818 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,5) 0.2633 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 113.2152 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) -117.035 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,5) 179.944 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) -67.1041 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) 62.6457 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,3) -0.2314 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,8) -115.1928 calculate D2E/DX2 analytically ! ! D19 D(1,5,6,9) 115.5104 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,3) 114.1257 calculate D2E/DX2 analytically ! ! D21 D(7,5,6,8) -0.8358 calculate D2E/DX2 analytically ! ! D22 D(7,5,6,9) -130.1325 calculate D2E/DX2 analytically ! ! D23 D(16,5,6,3) -119.5645 calculate D2E/DX2 analytically ! ! D24 D(16,5,6,8) 125.4741 calculate D2E/DX2 analytically ! ! D25 D(16,5,6,9) -3.8227 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) -172.8066 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) 9.3607 calculate D2E/DX2 analytically ! ! D28 D(6,5,16,17) -73.1373 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,18) 109.03 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,17) 55.189 calculate D2E/DX2 analytically ! ! D31 D(7,5,16,18) -122.6437 calculate D2E/DX2 analytically ! ! D32 D(3,6,9,10) 35.6992 calculate D2E/DX2 analytically ! ! D33 D(3,6,9,11) -143.0932 calculate D2E/DX2 analytically ! ! D34 D(5,6,9,10) -62.1549 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,11) 119.0527 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,10) 167.4989 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,11) -11.2935 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,12) -176.8544 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) 4.2343 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,13) -166.3847 calculate D2E/DX2 analytically ! ! D41 D(9,11,12,14) -46.6393 calculate D2E/DX2 analytically ! ! D42 D(9,11,12,15) 75.0367 calculate D2E/DX2 analytically ! ! D43 D(5,16,18,19) -176.0553 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) 5.9944 calculate D2E/DX2 analytically ! ! D45 D(16,18,19,20) -165.9076 calculate D2E/DX2 analytically ! ! D46 D(16,18,19,21) -46.044 calculate D2E/DX2 analytically ! ! D47 D(16,18,19,22) 75.6879 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743034 0.046440 0.000000 2 1 0 0.261346 0.158401 -0.335491 3 6 0 -1.958279 0.488601 -0.359264 4 1 0 -2.367187 1.123715 -1.108646 5 6 0 -1.259344 -0.791081 1.168315 6 6 0 -2.692652 -0.276252 0.741290 7 1 0 -0.951386 -0.416218 2.168928 8 1 0 -3.166533 0.364588 1.516075 9 6 0 -3.665228 -1.318219 0.251700 10 8 0 -3.606796 -2.053386 -0.702244 11 8 0 -4.746497 -1.303899 1.103522 12 6 0 -5.787254 -2.288832 0.858078 13 1 0 -6.615583 -1.923009 1.473338 14 1 0 -6.044198 -2.315584 -0.206026 15 1 0 -5.426164 -3.265237 1.197675 16 6 0 -1.038827 -2.279854 1.127531 17 8 0 -1.478041 -3.105160 1.893173 18 8 0 -0.200030 -2.603347 0.092705 19 6 0 0.038983 -4.021492 -0.131192 20 1 0 0.905138 -4.015234 -0.800512 21 1 0 0.250494 -4.529464 0.815356 22 1 0 -0.847777 -4.445486 -0.614739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064833 0.000000 3 C 1.342161 2.244177 0.000000 4 H 2.242207 2.904959 1.064025 0.000000 5 C 1.527409 2.339967 2.111775 3.174636 0.000000 6 C 2.110604 3.174033 1.528242 2.342669 1.581699 7 H 2.227490 2.841306 2.867802 3.888236 1.112019 8 H 2.876291 3.901431 2.234313 2.846821 2.256962 9 C 3.234944 4.235939 2.559600 3.081963 2.627991 10 O 3.619882 4.470910 3.049089 3.434496 3.256215 11 O 4.366794 5.411799 3.623115 4.055627 3.525254 12 C 5.624407 6.633183 4.884374 5.216353 4.779275 13 H 6.366811 7.409203 5.555607 5.830784 5.483028 14 H 5.807232 6.774751 4.957990 5.115067 5.206510 15 H 5.859466 6.813198 5.342433 5.825749 4.846101 16 C 2.602011 3.126655 3.274186 4.283609 1.505568 17 O 3.749256 4.317782 4.268398 5.261642 2.434791 18 O 2.706440 2.832573 3.585507 4.475579 2.358684 19 C 4.144494 4.190786 4.937814 5.763525 3.716171 20 H 4.455837 4.248522 5.355220 6.100152 4.353898 21 H 4.752978 4.827074 5.607084 6.520159 4.047184 22 H 4.535005 4.743828 5.063961 5.793837 4.086973 6 7 8 9 10 6 C 0.000000 7 H 2.256047 0.000000 8 H 1.111544 2.437776 0.000000 9 C 1.507083 3.443008 2.163141 0.000000 10 O 2.465290 4.239711 3.310796 1.205775 0.000000 11 O 2.324984 4.040536 2.334595 1.376571 2.263060 12 C 3.693329 5.348891 3.787054 2.410970 2.691549 13 H 4.317070 5.902321 4.138946 3.250041 3.715233 14 H 4.035981 5.931672 4.293007 2.619876 2.501181 15 H 4.076077 5.392947 4.287533 2.790456 2.896269 16 C 2.626545 2.136655 3.416310 2.930837 3.161302 17 O 3.287071 2.753873 3.877159 3.266708 3.517672 18 O 3.471195 3.107856 4.431113 3.699247 3.541251 19 C 4.716978 4.389691 5.676841 4.601681 4.182254 20 H 5.413061 5.021670 6.413105 5.410110 4.920981 21 H 5.172756 4.493937 6.009894 5.095359 4.828329 22 H 4.756563 4.898422 5.749244 4.297505 3.652668 11 12 13 14 15 11 O 0.000000 12 C 1.453792 0.000000 13 H 2.003383 1.094760 0.000000 14 H 2.102962 1.095013 1.816827 0.000000 15 H 2.077898 1.095025 1.814465 1.803936 0.000000 16 C 3.834042 4.756074 5.598851 5.180096 4.497180 17 O 3.814563 4.506343 5.288486 5.087225 4.012109 18 O 4.835357 5.648167 6.597600 5.858869 5.382521 19 C 5.640093 6.158393 7.159706 6.318292 5.675001 20 H 6.551157 7.107707 8.130747 7.178823 6.681365 21 H 5.954597 6.440237 7.373572 6.750380 5.828283 22 H 5.293582 5.587377 6.632537 5.630837 5.063542 16 17 18 19 20 16 C 0.000000 17 O 1.208407 0.000000 18 O 1.370800 2.264247 0.000000 19 C 2.404030 2.690554 1.455470 0.000000 20 H 3.241588 3.709948 2.003162 1.094647 0.000000 21 H 2.611618 2.485591 2.105973 1.094863 1.817697 22 H 2.786031 2.912616 2.076904 1.095414 1.814480 21 22 21 H 0.000000 22 H 1.805110 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142109 2.110810 -0.133522 2 1 0 2.112544 2.484707 -0.362271 3 6 0 -0.119067 2.326443 -0.538905 4 1 0 -0.617585 2.959177 -1.234086 5 6 0 0.762870 1.021958 0.868254 6 6 0 -0.722909 1.270315 0.386022 7 1 0 0.920020 1.306385 1.931736 8 1 0 -1.373264 1.674852 1.191578 9 6 0 -1.404432 0.124209 -0.316306 10 8 0 -1.126384 -0.435530 -1.347459 11 8 0 -2.507832 -0.218812 0.431888 12 6 0 -3.282563 -1.359793 -0.027964 13 1 0 -4.206101 -1.274554 0.553682 14 1 0 -3.465337 -1.287894 -1.105219 15 1 0 -2.729729 -2.273368 0.214594 16 6 0 1.316905 -0.361968 0.657226 17 8 0 1.032941 -1.364302 1.269546 18 8 0 2.265081 -0.343600 -0.332582 19 6 0 2.831594 -1.628934 -0.713860 20 1 0 3.710713 -1.338916 -1.298062 21 1 0 3.098075 -2.210050 0.174969 22 1 0 2.093162 -2.160625 -1.323740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3315577 0.7318047 0.5786408 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.158273356174 3.988852611884 -0.252319913299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.992129168339 4.695416165543 -0.684592203576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.225003322859 4.396340118198 -1.018383283400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.167066009305 5.592033529488 -2.332085079406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.441616239371 1.931219873425 1.640763187865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -1.366100676890 2.400547561291 0.729476186747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.738586087172 2.468709446711 3.650451084239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.595092079782 3.165011313017 2.251756152870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.653991295075 0.234720117226 -0.597731611053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 -2.128556526464 -0.823032619273 -2.546327803387 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -4.739115129660 -0.413493946227 0.816149881827 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -6.203144730513 -2.569636481869 -0.052844485845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.948378685359 -2.408557696941 1.046307120380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.548538389333 -2.433766843373 -2.088560440309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.158441044388 -4.296043526844 0.405523499956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 2.488589746405 -0.684019536292 1.241976238417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 1.951976409844 -2.578157646692 2.399094328703 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 4.280382031551 -0.649310234123 -0.628488562240 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 5.350937218850 -3.078238349754 -1.348999613114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 7.012232059743 -2.530183684335 -2.452980767300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 5.854513283432 -4.176389467324 0.330643811734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 3.955502114517 -4.082989150079 -2.501506175709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8404865852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206826325440 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=9.37D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=3.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=7.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=2.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=4.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=8.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18987 -1.18243 -1.14849 -1.12493 -1.12394 Alpha occ. eigenvalues -- -0.98292 -0.96778 -0.88969 -0.87932 -0.77860 Alpha occ. eigenvalues -- -0.76900 -0.69545 -0.66994 -0.65098 -0.63183 Alpha occ. eigenvalues -- -0.61757 -0.61141 -0.59637 -0.58290 -0.54712 Alpha occ. eigenvalues -- -0.54344 -0.52640 -0.52055 -0.51127 -0.48549 Alpha occ. eigenvalues -- -0.47914 -0.47412 -0.45664 -0.42034 -0.41845 Alpha occ. eigenvalues -- -0.41670 -0.40492 -0.38702 Alpha virt. eigenvalues -- 0.00989 0.01179 0.02194 0.04090 0.04545 Alpha virt. eigenvalues -- 0.08463 0.09239 0.10287 0.11082 0.12234 Alpha virt. eigenvalues -- 0.12771 0.13495 0.15932 0.16844 0.17928 Alpha virt. eigenvalues -- 0.18532 0.19035 0.19258 0.19369 0.19420 Alpha virt. eigenvalues -- 0.19465 0.20825 0.20877 0.20917 0.21046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18987 -1.18243 -1.14849 -1.12493 -1.12394 1 1 C 1S 0.10730 -0.00974 0.39297 -0.06884 -0.02113 2 1PX -0.05131 0.00996 -0.16389 0.04328 0.01841 3 1PY -0.03409 -0.00716 -0.07205 0.00338 -0.00421 4 1PZ 0.01396 0.00560 0.04297 -0.00882 0.00135 5 2 H 1S 0.02479 -0.00121 0.10198 -0.01285 -0.00235 6 3 C 1S 0.11687 -0.02534 0.38135 -0.08628 -0.03509 7 1PX 0.01324 0.00453 0.08950 -0.01080 -0.00625 8 1PY -0.05281 0.01072 -0.10843 0.02330 0.00884 9 1PZ 0.03567 -0.00207 0.12186 -0.03261 -0.00613 10 4 H 1S 0.02978 -0.00947 0.09584 -0.02265 -0.01034 11 5 C 1S 0.17305 0.06218 0.39361 -0.08484 -0.01765 12 1PX -0.01941 0.03048 -0.06138 0.05009 0.02190 13 1PY -0.03509 -0.07472 0.09484 -0.02185 -0.00920 14 1PZ -0.03800 0.01400 -0.11378 -0.00635 -0.00979 15 6 C 1S 0.18498 -0.04182 0.37326 -0.13830 0.00078 16 1PX 0.02535 0.02500 0.14916 -0.00132 -0.04570 17 1PY -0.04913 0.02117 0.06564 0.00404 -0.02104 18 1PZ -0.05079 0.03640 -0.02683 -0.01123 0.01596 19 7 H 1S 0.05758 0.02974 0.12863 -0.03961 -0.01107 20 8 H 1S 0.05327 -0.01045 0.12390 -0.06472 0.01733 21 9 C 1S 0.41825 -0.26937 -0.03075 -0.07070 0.06972 22 1PX 0.03692 0.00188 0.08034 0.13448 -0.20005 23 1PY -0.10701 0.09296 0.13753 -0.03546 -0.01064 24 1PZ -0.16707 0.13457 0.09544 -0.19709 0.20250 25 10 O 1S 0.51110 -0.37015 -0.19088 0.24947 -0.24789 26 1PX -0.06452 0.05422 0.04588 0.01033 -0.02762 27 1PY 0.12301 -0.08235 -0.00806 0.04101 -0.05340 28 1PZ 0.23506 -0.15995 -0.05868 0.04122 -0.03947 29 11 O 1S 0.17437 -0.13991 -0.15105 -0.45032 0.60961 30 1PX 0.07614 -0.04566 0.00652 -0.04969 0.04652 31 1PY -0.01678 0.01980 0.05145 0.02764 -0.06052 32 1PZ -0.09740 0.07447 0.05471 0.07767 -0.11364 33 12 C 1S 0.06505 -0.05734 -0.08335 -0.12890 0.19764 34 1PX 0.04197 -0.03268 -0.03122 -0.05841 0.08321 35 1PY 0.03307 -0.02812 -0.03468 -0.07503 0.10683 36 1PZ -0.00790 0.00461 -0.00451 -0.02349 0.03209 37 13 H 1S 0.01411 -0.01405 -0.02717 -0.04384 0.06791 38 14 H 1S 0.03593 -0.02999 -0.03565 -0.04540 0.07180 39 15 H 1S 0.02830 -0.02371 -0.03190 -0.04607 0.07120 40 16 C 1S 0.30302 0.40734 0.05101 0.04172 0.04285 41 1PX -0.02706 -0.00931 0.01113 0.17927 0.14065 42 1PY -0.09890 -0.22047 0.18704 0.05328 0.05860 43 1PZ 0.04289 0.08944 -0.08669 -0.20282 -0.16287 44 17 O 1S 0.32604 0.54431 -0.22376 -0.23143 -0.19649 45 1PX 0.04232 0.07784 -0.02257 0.02251 0.01594 46 1PY 0.15046 0.22507 -0.04113 -0.07359 -0.05783 47 1PZ -0.09685 -0.14833 0.03175 -0.00014 0.00203 48 18 O 1S 0.14474 0.21330 0.10972 0.58909 0.47610 49 1PX -0.05773 -0.06520 -0.04325 -0.03969 -0.03429 50 1PY -0.03889 -0.07976 0.03513 -0.11390 -0.08763 51 1PZ 0.06458 0.08876 0.02827 0.06071 0.05109 52 19 C 1S 0.04677 0.08626 -0.00977 0.19732 0.15577 53 1PX -0.02545 -0.03919 -0.00486 -0.06093 -0.04856 54 1PY 0.02177 0.03675 0.01034 0.11296 0.09059 55 1PZ 0.02323 0.03755 0.00095 0.04527 0.03624 56 20 H 1S 0.01005 0.02116 -0.00420 0.06826 0.05385 57 21 H 1S 0.02537 0.04519 -0.00748 0.07166 0.05635 58 22 H 1S 0.02033 0.03545 -0.00440 0.07125 0.05581 6 7 8 9 10 O O O O O Eigenvalues -- -0.98292 -0.96778 -0.88969 -0.87932 -0.77860 1 1 C 1S 0.14722 0.19618 -0.22917 -0.27019 -0.16049 2 1PX 0.02455 -0.10639 0.08603 -0.06203 -0.04053 3 1PY -0.03636 0.07089 -0.12223 0.01270 -0.08009 4 1PZ 0.02909 -0.05098 0.13213 -0.03335 0.14629 5 2 H 1S 0.06945 0.06106 -0.10510 -0.14932 -0.13144 6 3 C 1S -0.02305 0.26835 -0.33465 0.05859 -0.15667 7 1PX 0.09558 0.07447 -0.09575 -0.18043 -0.07786 8 1PY 0.02840 0.00944 -0.06156 -0.05643 -0.07688 9 1PZ -0.00504 0.02399 0.04088 0.01130 0.13259 10 4 H 1S -0.02228 0.10273 -0.16719 0.04896 -0.13047 11 5 C 1S 0.18532 -0.14942 0.35726 -0.19671 0.18459 12 1PX 0.12226 -0.06484 -0.01968 -0.15453 -0.15511 13 1PY -0.03203 0.17372 -0.13064 -0.02776 0.14632 14 1PZ -0.01594 -0.03256 0.10068 -0.00736 0.11632 15 6 C 1S -0.26714 -0.02367 0.13424 0.35487 0.16664 16 1PX 0.15037 0.06854 0.03114 -0.12491 0.11248 17 1PY 0.07482 0.13840 -0.12519 -0.02531 0.10042 18 1PZ 0.04082 -0.04011 0.11030 -0.06061 0.17435 19 7 H 1S 0.07573 -0.06291 0.18900 -0.10475 0.15634 20 8 H 1S -0.13263 -0.02215 0.06741 0.16310 0.13097 21 9 C 1S -0.29564 -0.15350 0.04112 0.15726 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0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.179831 0.000000 0.000000 0.000000 20 H 0.000000 0.843372 0.000000 0.000000 21 H 0.000000 0.000000 0.847448 0.000000 22 H 0.000000 0.000000 0.000000 0.846195 Mulliken charges: 1 1 C -0.104095 2 H 0.170716 3 C -0.144539 4 H 0.170350 5 C -0.215603 6 C -0.208422 7 H 0.185114 8 H 0.188553 9 C 0.614971 10 O -0.490231 11 O -0.430329 12 C -0.178025 13 H 0.156558 14 H 0.152039 15 H 0.151234 16 C 0.615407 17 O -0.505730 18 O -0.411122 19 C -0.179831 20 H 0.156628 21 H 0.152552 22 H 0.153805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066621 3 C 0.025811 5 C -0.030489 6 C -0.019869 9 C 0.614971 10 O -0.490231 11 O -0.430329 12 C 0.281806 16 C 0.615407 17 O -0.505730 18 O -0.411122 19 C 0.283154 APT charges: 1 1 C -0.104095 2 H 0.170716 3 C -0.144539 4 H 0.170350 5 C -0.215603 6 C -0.208422 7 H 0.185114 8 H 0.188553 9 C 0.614971 10 O -0.490231 11 O -0.430329 12 C -0.178025 13 H 0.156558 14 H 0.152039 15 H 0.151234 16 C 0.615407 17 O -0.505730 18 O -0.411122 19 C -0.179831 20 H 0.156628 21 H 0.152552 22 H 0.153805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066621 3 C 0.025811 5 C -0.030489 6 C -0.019869 9 C 0.614971 10 O -0.490231 11 O -0.430329 12 C 0.281806 16 C 0.615407 17 O -0.505730 18 O -0.411122 19 C 0.283154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0713 Y= 1.4722 Z= 0.1904 Tot= 1.4862 N-N= 4.288404865852D+02 E-N=-7.730270386101D+02 KE=-3.969750942551D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189873 -1.008771 2 O -1.182426 -0.975343 3 O -1.148490 -1.098634 4 O -1.124934 -0.930675 5 O -1.123944 -0.920313 6 O -0.982920 -0.923707 7 O -0.967782 -0.911777 8 O -0.889689 -0.876111 9 O -0.879324 -0.864747 10 O -0.778598 -0.707854 11 O -0.769003 -0.715963 12 O -0.695448 -0.645287 13 O -0.669942 -0.574822 14 O -0.650983 -0.597784 15 O -0.631830 -0.520086 16 O -0.617572 -0.489525 17 O -0.611411 -0.514444 18 O -0.596367 -0.527774 19 O -0.582903 -0.515610 20 O -0.547115 -0.506020 21 O -0.543443 -0.487002 22 O -0.526397 -0.462774 23 O -0.520549 -0.458406 24 O -0.511270 -0.456185 25 O -0.485495 -0.413046 26 O -0.479143 -0.399167 27 O -0.474124 -0.410777 28 O -0.456638 -0.428229 29 O -0.420337 -0.306625 30 O -0.418450 -0.284146 31 O -0.416704 -0.287460 32 O -0.404919 -0.266755 33 O -0.387016 -0.362936 34 V 0.009891 -0.251221 35 V 0.011788 -0.263630 36 V 0.021941 -0.210982 37 V 0.040902 -0.206287 38 V 0.045449 -0.199904 39 V 0.084633 -0.221936 40 V 0.092390 -0.215275 41 V 0.102868 -0.196923 42 V 0.110815 -0.177136 43 V 0.122337 -0.154043 44 V 0.127705 -0.111518 45 V 0.134950 -0.165824 46 V 0.159321 -0.118192 47 V 0.168437 -0.071029 48 V 0.179284 -0.257169 49 V 0.185322 -0.245572 50 V 0.190349 -0.233646 51 V 0.192575 -0.248487 52 V 0.193686 -0.250174 53 V 0.194200 -0.227417 54 V 0.194645 -0.233190 55 V 0.208253 -0.266250 56 V 0.208766 -0.253223 57 V 0.209173 -0.269706 58 V 0.210458 -0.226760 Total kinetic energy from orbitals=-3.969750942551D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.730 3.259 51.537 -12.502 -3.063 54.354 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 -0.000038682 -0.000028082 -0.000054522 2 1 -0.000005762 -0.000003423 -0.000007302 3 6 -0.000040777 -0.000009268 0.000007364 4 1 -0.000005000 0.000000111 0.000003734 5 6 0.000003501 -0.000041803 -0.000044117 6 6 -0.000006432 -0.000016939 0.000023942 7 1 0.000003781 -0.000004800 -0.000005673 8 1 0.000003242 -0.000002733 0.000003448 9 6 -0.000040306 0.000002795 0.000040427 10 8 -0.000069624 -0.000026279 0.000084647 11 8 -0.000067896 0.000094651 0.000029210 12 6 -0.000085984 0.000107777 0.000033579 13 1 -0.000005120 0.000011122 0.000003174 14 1 -0.000007963 0.000010048 0.000003403 15 1 -0.000010058 0.000008408 0.000002277 16 6 -0.000002467 -0.000077321 -0.000058893 17 8 -0.000136238 -0.000056849 -0.000269760 18 8 0.000203081 0.000005897 0.000109396 19 6 0.000242066 0.000018529 0.000072886 20 1 0.000020322 0.000005206 0.000013785 21 1 0.000016708 0.000003184 0.000005410 22 1 0.000029607 -0.000000231 0.000003585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269760 RMS 0.000065862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000641811 RMS 0.000224685 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00041 0.00070 0.00139 0.00566 Eigenvalues --- 0.00994 0.01269 0.01501 0.01547 0.02970 Eigenvalues --- 0.03210 0.03430 0.03733 0.04124 0.04209 Eigenvalues --- 0.04905 0.05365 0.06004 0.06013 0.06036 Eigenvalues --- 0.06047 0.06097 0.07910 0.07957 0.08325 Eigenvalues --- 0.11373 0.11417 0.13530 0.14003 0.14293 Eigenvalues --- 0.14315 0.14881 0.14896 0.16221 0.17171 Eigenvalues --- 0.17625 0.21417 0.21585 0.21975 0.23231 Eigenvalues --- 0.25788 0.25872 0.25893 0.26083 0.26285 Eigenvalues --- 0.26308 0.27687 0.27701 0.27723 0.28689 Eigenvalues --- 0.33059 0.36487 0.36989 0.39820 0.42272 Eigenvalues --- 0.50559 0.51040 0.63114 0.91648 0.92298 RFO step: Lambda=-4.57814636D-04 EMin= 3.19558161D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13020608 RMS(Int)= 0.00328744 Iteration 2 RMS(Cart)= 0.00726652 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00001957 RMS(Int)= 0.00001171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01224 0.00000 0.00000 0.00031 0.00031 2.01255 R2 2.53632 -0.00006 0.00000 -0.00021 -0.00020 2.53611 R3 2.88638 -0.00004 0.00000 0.00050 0.00050 2.88689 R4 2.01072 0.00000 0.00000 -0.00007 -0.00007 2.01065 R5 2.88796 0.00001 0.00000 0.00059 0.00059 2.88855 R6 2.98898 0.00036 0.00000 -0.00235 -0.00235 2.98662 R7 2.10141 -0.00001 0.00000 0.00076 0.00076 2.10217 R8 2.84511 0.00016 0.00000 -0.00065 -0.00065 2.84447 R9 2.10051 0.00000 0.00000 0.00051 0.00051 2.10103 R10 2.84797 -0.00002 0.00000 -0.00015 -0.00015 2.84783 R11 2.27859 -0.00005 0.00000 -0.00029 -0.00029 2.27830 R12 2.60134 0.00019 0.00000 0.00025 0.00025 2.60159 R13 2.74727 -0.00002 0.00000 -0.00018 -0.00018 2.74708 R14 2.06880 0.00001 0.00000 -0.00016 -0.00016 2.06864 R15 2.06927 0.00000 0.00000 -0.00016 -0.00016 2.06912 R16 2.06930 -0.00001 0.00000 0.00018 0.00018 2.06947 R17 2.28356 -0.00008 0.00000 -0.00101 -0.00101 2.28255 R18 2.59044 0.00015 0.00000 0.00253 0.00253 2.59297 R19 2.75044 0.00001 0.00000 -0.00046 -0.00046 2.74998 R20 2.06858 0.00001 0.00000 -0.00011 -0.00011 2.06848 R21 2.06899 0.00001 0.00000 -0.00003 -0.00003 2.06896 R22 2.07003 -0.00003 0.00000 -0.00019 -0.00019 2.06984 A1 2.39655 -0.00001 0.00000 0.00164 0.00164 2.39819 A2 2.23634 -0.00001 0.00000 -0.00111 -0.00111 2.23522 A3 1.65020 0.00003 0.00000 -0.00053 -0.00053 1.64967 A4 2.39370 -0.00005 0.00000 0.00016 0.00016 2.39386 A5 1.64833 0.00012 0.00000 -0.00025 -0.00025 1.64808 A6 2.24114 -0.00007 0.00000 0.00010 0.00010 2.24124 A7 1.49205 -0.00002 0.00000 0.00054 0.00054 1.49259 A8 1.99305 0.00009 0.00000 -0.00151 -0.00151 1.99153 A9 2.06233 -0.00031 0.00000 -0.00274 -0.00277 2.05956 A10 1.96510 -0.00030 0.00000 -0.00245 -0.00245 1.96264 A11 2.03451 0.00064 0.00000 0.01118 0.01119 2.04570 A12 1.89352 -0.00009 0.00000 -0.00369 -0.00370 1.88982 A13 1.49259 -0.00013 0.00000 0.00023 0.00024 1.49283 A14 2.00236 0.00008 0.00000 -0.00170 -0.00171 2.00065 A15 2.00665 0.00009 0.00000 -0.00364 -0.00364 2.00301 A16 1.96687 -0.00004 0.00000 -0.00001 -0.00002 1.96685 A17 2.03472 0.00046 0.00000 0.00597 0.00598 2.04070 A18 1.92828 -0.00036 0.00000 -0.00057 -0.00059 1.92768 A19 2.27480 0.00038 0.00000 -0.00084 -0.00085 2.27396 A20 1.87411 -0.00056 0.00000 -0.00147 -0.00148 1.87263 A21 2.13408 0.00017 0.00000 0.00215 0.00214 2.13622 A22 2.03846 0.00040 0.00000 0.00032 0.00032 2.03878 A23 1.79301 -0.00002 0.00000 -0.00026 -0.00026 1.79276 A24 1.92687 0.00000 0.00000 -0.00112 -0.00112 1.92575 A25 1.89196 0.00001 0.00000 0.00135 0.00135 1.89332 A26 1.95709 -0.00001 0.00000 0.00030 0.00030 1.95739 A27 1.95322 0.00000 0.00000 0.00076 0.00076 1.95398 A28 1.93581 0.00001 0.00000 -0.00096 -0.00096 1.93485 A29 2.22050 0.00029 0.00000 0.00699 0.00693 2.22744 A30 1.92136 -0.00033 0.00000 -0.00689 -0.00694 1.91443 A31 2.14069 0.00003 0.00000 -0.00072 -0.00076 2.13992 A32 2.03370 0.00035 0.00000 -0.00031 -0.00031 2.03339 A33 1.79100 -0.00002 0.00000 -0.00041 -0.00041 1.79059 A34 1.92921 -0.00001 0.00000 -0.00199 -0.00199 1.92722 A35 1.88820 0.00003 0.00000 0.00361 0.00361 1.89181 A36 1.95887 -0.00002 0.00000 -0.00013 -0.00014 1.95874 A37 1.95287 0.00001 0.00000 0.00143 0.00143 1.95430 A38 1.93739 0.00001 0.00000 -0.00223 -0.00223 1.93516 D1 -0.01304 0.00003 0.00000 -0.00300 -0.00300 -0.01604 D2 3.12214 0.00025 0.00000 -0.00107 -0.00107 3.12106 D3 -3.13993 -0.00016 0.00000 -0.00246 -0.00246 3.14079 D4 -0.00476 0.00006 0.00000 -0.00053 -0.00052 -0.00528 D5 -3.12432 -0.00022 0.00000 0.00095 0.00095 -3.12338 D6 1.19068 0.00010 0.00000 0.00356 0.00356 1.19424 D7 -1.06801 0.00045 0.00000 0.01359 0.01358 -1.05442 D8 0.00460 -0.00006 0.00000 0.00051 0.00051 0.00511 D9 -1.96358 0.00027 0.00000 0.00313 0.00312 -1.96046 D10 2.06092 0.00061 0.00000 0.01315 0.01315 2.07406 D11 0.00460 -0.00006 0.00000 0.00051 0.00051 0.00511 D12 1.97598 -0.00015 0.00000 0.00042 0.00042 1.97639 D13 -2.04265 -0.00052 0.00000 -0.00570 -0.00570 -2.04834 D14 3.14062 0.00013 0.00000 0.00219 0.00219 -3.14038 D15 -1.17119 0.00004 0.00000 0.00210 0.00209 -1.16909 D16 1.09337 -0.00032 0.00000 -0.00402 -0.00402 1.08936 D17 -0.00404 0.00005 0.00000 -0.00045 -0.00045 -0.00449 D18 -2.01049 0.00002 0.00000 0.00130 0.00131 -2.00918 D19 2.01604 0.00015 0.00000 -0.00351 -0.00351 2.01253 D20 1.99187 0.00011 0.00000 -0.00211 -0.00212 1.98975 D21 -0.01459 0.00009 0.00000 -0.00036 -0.00036 -0.01495 D22 -2.27124 0.00022 0.00000 -0.00518 -0.00518 -2.27642 D23 -2.08679 0.00028 0.00000 0.00025 0.00024 -2.08656 D24 2.18994 0.00026 0.00000 0.00200 0.00199 2.19193 D25 -0.06672 0.00039 0.00000 -0.00282 -0.00283 -0.06954 D26 -3.01604 -0.00004 0.00000 0.15170 0.15170 -2.86434 D27 0.16338 0.00040 0.00000 0.17011 0.17013 0.33351 D28 -1.27649 0.00016 0.00000 0.15777 0.15776 -1.11873 D29 1.90293 0.00059 0.00000 0.17618 0.17619 2.07912 D30 0.96323 0.00020 0.00000 0.16023 0.16021 1.12344 D31 -2.14054 0.00063 0.00000 0.17864 0.17864 -1.96189 D32 0.62307 0.00009 0.00000 0.08316 0.08316 0.70622 D33 -2.49745 0.00030 0.00000 0.09147 0.09146 -2.40599 D34 -1.08481 -0.00004 0.00000 0.08172 0.08173 -1.00308 D35 2.07786 0.00017 0.00000 0.09003 0.09004 2.16790 D36 2.92341 -0.00005 0.00000 0.07683 0.07684 3.00024 D37 -0.19711 0.00015 0.00000 0.08514 0.08514 -0.11197 D38 -3.08669 -0.00024 0.00000 -0.01317 -0.01318 -3.09987 D39 0.07390 -0.00006 0.00000 -0.00564 -0.00563 0.06827 D40 -2.90396 0.00000 0.00000 -0.01771 -0.01771 -2.92167 D41 -0.81401 -0.00001 0.00000 -0.01803 -0.01803 -0.83204 D42 1.30964 0.00001 0.00000 -0.01904 -0.01904 1.29059 D43 -3.07274 -0.00059 0.00000 -0.04292 -0.04288 -3.11562 D44 0.10462 -0.00019 0.00000 -0.02572 -0.02576 0.07886 D45 -2.89563 0.00003 0.00000 -0.02397 -0.02397 -2.91960 D46 -0.80362 -0.00001 0.00000 -0.02530 -0.02530 -0.82892 D47 1.32100 0.00001 0.00000 -0.02696 -0.02696 1.29404 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.499445 0.001800 NO RMS Displacement 0.127003 0.001200 NO Predicted change in Energy=-2.781730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790744 0.006351 -0.047664 2 1 0 0.200367 0.115506 -0.421833 3 6 0 -2.015637 0.466603 -0.345847 4 1 0 -2.449475 1.122597 -1.062455 5 6 0 -1.266340 -0.851660 1.123410 6 6 0 -2.710319 -0.316427 0.768047 7 1 0 -0.915019 -0.498019 2.117892 8 1 0 -3.145145 0.312777 1.574995 9 6 0 -3.716712 -1.332347 0.292500 10 8 0 -3.673557 -2.094873 -0.640354 11 8 0 -4.811781 -1.242945 1.122046 12 6 0 -5.897129 -2.178836 0.878416 13 1 0 -6.710996 -1.766843 1.483560 14 1 0 -6.146641 -2.203104 -0.187428 15 1 0 -5.586988 -3.168904 1.228933 16 6 0 -1.045058 -2.338512 1.045881 17 8 0 -1.566208 -3.197501 1.716325 18 8 0 -0.074650 -2.613579 0.115602 19 6 0 0.234780 -4.018449 -0.104119 20 1 0 1.162604 -3.970772 -0.682909 21 1 0 0.369282 -4.534116 0.852272 22 1 0 -0.583482 -4.466962 -0.677698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064997 0.000000 3 C 1.342053 2.244932 0.000000 4 H 2.242140 2.906251 1.063988 0.000000 5 C 1.527674 2.339747 2.111392 3.174193 0.000000 6 C 2.110531 3.174032 1.528555 2.342983 1.580453 7 H 2.226986 2.840898 2.865635 3.885301 1.112422 8 H 2.875783 3.901114 2.233626 2.845332 2.256048 9 C 3.235601 4.236751 2.556827 3.077100 2.631691 10 O 3.616218 4.465514 3.065386 3.468236 3.232822 11 O 4.370092 5.417618 3.591056 3.993535 3.566968 12 C 5.630971 6.643351 4.854188 5.152937 4.823446 13 H 6.366965 7.412199 5.511933 5.743833 5.532770 14 H 5.795417 6.761318 4.921141 5.049257 5.230874 15 H 5.892020 6.856082 5.333984 5.788906 4.903953 16 C 2.599788 3.118890 3.278353 4.289143 1.505227 17 O 3.738672 4.320708 4.228498 5.212008 2.438122 18 O 2.720933 2.795063 3.669862 4.581116 2.353755 19 C 4.153781 4.146289 5.023793 5.878263 3.713319 20 H 4.476227 4.206153 5.468557 6.255683 4.346425 21 H 4.771937 4.823988 5.668378 6.603784 4.038472 22 H 4.522215 4.656061 5.147937 5.905348 4.096425 6 7 8 9 10 6 C 0.000000 7 H 2.253477 0.000000 8 H 1.111817 2.434254 0.000000 9 C 1.507005 3.446396 2.162849 0.000000 10 O 2.464608 4.215140 3.314177 1.205622 0.000000 11 O 2.323767 4.090401 2.324459 1.376704 2.264374 12 C 3.692764 5.402117 3.777138 2.411236 2.694065 13 H 4.315215 5.967046 4.128979 3.251637 3.720840 14 H 4.034946 5.965877 4.294738 2.625472 2.516546 15 H 4.077286 5.454464 4.266668 2.783484 2.882533 16 C 2.634220 2.133901 3.423399 2.952573 3.132373 17 O 3.241729 2.805799 3.851632 3.182883 3.348230 18 O 3.556591 3.031663 4.485680 3.864902 3.713847 19 C 4.810327 4.318889 5.744809 4.794448 4.388939 20 H 5.518971 4.921485 6.481020 5.632089 5.187413 21 H 5.223019 4.420554 6.030414 5.221112 4.952008 22 H 4.882679 4.865979 5.872193 4.536984 3.895737 11 12 13 14 15 11 O 0.000000 12 C 1.453695 0.000000 13 H 2.003042 1.094677 0.000000 14 H 2.102018 1.094929 1.816871 0.000000 15 H 2.078867 1.095118 1.814939 1.803347 0.000000 16 C 3.923554 4.857586 5.711499 5.250290 4.620843 17 O 3.834997 4.527322 5.345073 5.058999 4.050314 18 O 5.033088 5.888306 6.828569 6.093390 5.650997 19 C 5.888521 6.476871 7.472232 6.635130 6.032556 20 H 6.811180 7.449067 8.458396 7.536260 7.060816 21 H 6.143940 6.694470 7.628018 6.997989 6.122322 22 H 5.613544 5.990981 7.036200 6.026123 5.509562 16 17 18 19 20 16 C 0.000000 17 O 1.207872 0.000000 18 O 1.372141 2.264514 0.000000 19 C 2.404718 2.689150 1.455226 0.000000 20 H 3.244496 3.714927 2.002595 1.094590 0.000000 21 H 2.618877 2.505842 2.104333 1.094846 1.817552 22 H 2.777423 2.882469 2.079246 1.095312 1.815227 21 22 21 H 0.000000 22 H 1.803629 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072750 2.108311 -0.150086 2 1 0 2.028387 2.504998 -0.402311 3 6 0 -0.204931 2.304445 -0.510874 4 1 0 -0.738809 2.939580 -1.176944 5 6 0 0.747585 0.994597 0.843743 6 6 0 -0.756529 1.219351 0.413675 7 1 0 0.930658 1.266516 1.906771 8 1 0 -1.388794 1.597541 1.246352 9 6 0 -1.442432 0.077811 -0.291654 10 8 0 -1.146589 -0.502168 -1.306359 11 8 0 -2.579184 -0.222072 0.424713 12 6 0 -3.377183 -1.340724 -0.049673 13 1 0 -4.307536 -1.230312 0.516516 14 1 0 -3.539287 -1.261621 -1.129642 15 1 0 -2.854346 -2.270260 0.199103 16 6 0 1.337896 -0.367803 0.596545 17 8 0 1.003187 -1.417360 1.091876 18 8 0 2.407482 -0.260382 -0.256226 19 6 0 3.072181 -1.501638 -0.623842 20 1 0 3.996023 -1.147936 -1.092391 21 1 0 3.265501 -2.109522 0.265985 22 1 0 2.433011 -2.039226 -1.332482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103121 0.6959088 0.5533286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4746303023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.005607 0.004651 -0.010527 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207093966963 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9948 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 -0.000041206 -0.000075806 -0.000030135 2 1 -0.000000959 0.000013078 0.000013407 3 6 -0.000019465 0.000023171 0.000000115 4 1 -0.000003350 0.000008837 -0.000001773 5 6 -0.000015312 0.000018246 -0.000081326 6 6 -0.000056087 0.000009792 0.000084999 7 1 0.000088694 0.000022076 -0.000031715 8 1 0.000012868 -0.000022894 0.000005467 9 6 0.000162707 -0.000094858 -0.000214936 10 8 -0.000167506 0.000122740 0.000027386 11 8 -0.000110815 0.000010528 0.000052624 12 6 0.000016692 0.000002497 0.000011850 13 1 -0.000002946 -0.000002239 0.000001501 14 1 -0.000004503 0.000006497 -0.000001169 15 1 -0.000007855 0.000009198 -0.000008585 16 6 -0.000078559 -0.000022417 0.000223830 17 8 0.000048807 -0.000005873 -0.000082370 18 8 0.000174667 -0.000044514 0.000037383 19 6 -0.000022424 0.000002185 0.000009804 20 1 0.000000333 0.000003054 -0.000010991 21 1 0.000015507 0.000008487 0.000002203 22 1 0.000010712 0.000008216 -0.000007569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223830 RMS 0.000065136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231552 RMS 0.000072679 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.68D-04 DEPred=-2.78D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3917D+00 Trust test= 9.62D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00032 0.00042 0.00077 0.00144 0.00574 Eigenvalues --- 0.01008 0.01265 0.01493 0.01540 0.02970 Eigenvalues --- 0.03212 0.03429 0.03710 0.04126 0.04140 Eigenvalues --- 0.04905 0.05352 0.06004 0.06014 0.06038 Eigenvalues --- 0.06047 0.06104 0.07891 0.07952 0.08137 Eigenvalues --- 0.11367 0.11416 0.13458 0.13983 0.14291 Eigenvalues --- 0.14313 0.14881 0.14896 0.16224 0.17171 Eigenvalues --- 0.17626 0.21418 0.21581 0.21974 0.23130 Eigenvalues --- 0.25788 0.25872 0.25893 0.26084 0.26285 Eigenvalues --- 0.26308 0.27687 0.27698 0.27719 0.28689 Eigenvalues --- 0.33061 0.36487 0.36990 0.39819 0.42268 Eigenvalues --- 0.50549 0.51035 0.63114 0.91648 0.92301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.68275745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16628 -0.16628 Iteration 1 RMS(Cart)= 0.03931021 RMS(Int)= 0.00077003 Iteration 2 RMS(Cart)= 0.00129411 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01255 0.00000 0.00005 0.00002 0.00007 2.01263 R2 2.53611 -0.00001 -0.00003 -0.00007 -0.00011 2.53601 R3 2.88689 -0.00001 0.00008 0.00000 0.00008 2.88697 R4 2.01065 0.00001 -0.00001 0.00009 0.00008 2.01073 R5 2.88855 -0.00002 0.00010 0.00004 0.00014 2.88869 R6 2.98662 0.00021 -0.00039 0.00009 -0.00031 2.98632 R7 2.10217 0.00001 0.00013 0.00037 0.00050 2.10267 R8 2.84447 0.00006 -0.00011 -0.00051 -0.00062 2.84385 R9 2.10103 -0.00001 0.00009 -0.00039 -0.00030 2.10073 R10 2.84783 0.00008 -0.00002 0.00026 0.00024 2.84806 R11 2.27830 -0.00010 -0.00005 -0.00019 -0.00024 2.27806 R12 2.60159 0.00012 0.00004 0.00013 0.00017 2.60177 R13 2.74708 -0.00001 -0.00003 -0.00006 -0.00009 2.74699 R14 2.06864 0.00000 -0.00003 0.00004 0.00001 2.06865 R15 2.06912 0.00000 -0.00003 -0.00012 -0.00014 2.06897 R16 2.06947 -0.00001 0.00003 0.00002 0.00005 2.06952 R17 2.28255 -0.00006 -0.00017 -0.00038 -0.00055 2.28200 R18 2.59297 0.00011 0.00042 0.00120 0.00162 2.59459 R19 2.74998 -0.00002 -0.00008 -0.00036 -0.00044 2.74954 R20 2.06848 0.00001 -0.00002 0.00022 0.00020 2.06867 R21 2.06896 0.00000 -0.00001 -0.00018 -0.00018 2.06878 R22 2.06984 -0.00001 -0.00003 -0.00021 -0.00025 2.06959 A1 2.39819 -0.00003 0.00027 0.00031 0.00058 2.39877 A2 2.23522 -0.00003 -0.00019 -0.00030 -0.00049 2.23474 A3 1.64967 0.00006 -0.00009 0.00002 -0.00007 1.64960 A4 2.39386 -0.00001 0.00003 0.00001 0.00003 2.39390 A5 1.64808 0.00002 -0.00004 0.00002 -0.00002 1.64806 A6 2.24124 -0.00001 0.00002 -0.00004 -0.00002 2.24122 A7 1.49259 -0.00005 0.00009 -0.00002 0.00007 1.49266 A8 1.99153 0.00003 -0.00025 -0.00196 -0.00221 1.98932 A9 2.05956 -0.00002 -0.00046 0.00096 0.00049 2.06006 A10 1.96264 -0.00002 -0.00041 0.00014 -0.00027 1.96238 A11 2.04570 0.00020 0.00186 0.00189 0.00375 2.04946 A12 1.88982 -0.00011 -0.00062 -0.00081 -0.00143 1.88839 A13 1.49283 -0.00002 0.00004 -0.00005 -0.00001 1.49282 A14 2.00065 0.00003 -0.00028 0.00178 0.00150 2.00215 A15 2.00301 -0.00007 -0.00061 -0.00146 -0.00207 2.00094 A16 1.96685 -0.00008 0.00000 -0.00027 -0.00027 1.96658 A17 2.04070 0.00023 0.00099 0.00023 0.00122 2.04192 A18 1.92768 -0.00006 -0.00010 -0.00013 -0.00023 1.92745 A19 2.27396 0.00018 -0.00014 -0.00040 -0.00055 2.27341 A20 1.87263 -0.00010 -0.00025 0.00021 -0.00004 1.87259 A21 2.13622 -0.00008 0.00036 0.00012 0.00048 2.13670 A22 2.03878 0.00002 0.00005 -0.00031 -0.00025 2.03852 A23 1.79276 0.00000 -0.00004 -0.00035 -0.00039 1.79236 A24 1.92575 -0.00001 -0.00019 -0.00053 -0.00071 1.92504 A25 1.89332 0.00001 0.00023 0.00069 0.00092 1.89423 A26 1.95739 0.00000 0.00005 0.00017 0.00022 1.95761 A27 1.95398 0.00000 0.00013 -0.00031 -0.00019 1.95379 A28 1.93485 0.00000 -0.00016 0.00029 0.00014 1.93499 A29 2.22744 0.00011 0.00115 0.00312 0.00427 2.23170 A30 1.91443 -0.00007 -0.00115 -0.00173 -0.00289 1.91154 A31 2.13992 -0.00005 -0.00013 -0.00139 -0.00153 2.13839 A32 2.03339 0.00005 -0.00005 -0.00020 -0.00025 2.03314 A33 1.79059 -0.00001 -0.00007 -0.00077 -0.00084 1.78975 A34 1.92722 0.00000 -0.00033 -0.00135 -0.00168 1.92554 A35 1.89181 0.00000 0.00060 0.00258 0.00318 1.89499 A36 1.95874 0.00000 -0.00002 -0.00004 -0.00006 1.95868 A37 1.95430 -0.00001 0.00024 -0.00037 -0.00013 1.95417 A38 1.93516 0.00002 -0.00037 -0.00002 -0.00039 1.93477 D1 -0.01604 0.00000 -0.00050 0.00115 0.00065 -0.01539 D2 3.12106 0.00007 -0.00018 -0.00072 -0.00090 3.12017 D3 3.14079 -0.00009 -0.00041 -0.00047 -0.00088 3.13992 D4 -0.00528 -0.00002 -0.00009 -0.00234 -0.00243 -0.00771 D5 -3.12338 -0.00006 0.00016 0.00086 0.00102 -3.12236 D6 1.19424 -0.00001 0.00059 0.00091 0.00151 1.19574 D7 -1.05442 0.00014 0.00226 0.00322 0.00548 -1.04895 D8 0.00511 0.00002 0.00009 0.00226 0.00235 0.00746 D9 -1.96046 0.00007 0.00052 0.00232 0.00283 -1.95762 D10 2.07406 0.00022 0.00219 0.00462 0.00681 2.08087 D11 0.00511 0.00002 0.00009 0.00226 0.00235 0.00745 D12 1.97639 -0.00008 0.00007 0.00214 0.00220 1.97860 D13 -2.04834 -0.00022 -0.00095 0.00226 0.00131 -2.04704 D14 -3.14038 0.00008 0.00036 0.00064 0.00100 -3.13937 D15 -1.16909 -0.00002 0.00035 0.00051 0.00086 -1.16823 D16 1.08936 -0.00016 -0.00067 0.00063 -0.00004 1.08932 D17 -0.00449 -0.00002 -0.00007 -0.00199 -0.00206 -0.00655 D18 -2.00918 -0.00003 0.00022 -0.00388 -0.00366 -2.01284 D19 2.01253 -0.00007 -0.00058 -0.00363 -0.00422 2.00831 D20 1.98975 -0.00001 -0.00035 -0.00411 -0.00446 1.98529 D21 -0.01495 -0.00002 -0.00006 -0.00600 -0.00606 -0.02101 D22 -2.27642 -0.00007 -0.00086 -0.00576 -0.00662 -2.28304 D23 -2.08656 -0.00001 0.00004 -0.00345 -0.00341 -2.08997 D24 2.19193 -0.00002 0.00033 -0.00534 -0.00501 2.18692 D25 -0.06954 -0.00006 -0.00047 -0.00510 -0.00557 -0.07511 D26 -2.86434 -0.00002 0.02522 0.02812 0.05334 -2.81100 D27 0.33351 0.00006 0.02829 0.02809 0.05639 0.38989 D28 -1.11873 0.00002 0.02623 0.02988 0.05611 -1.06262 D29 2.07912 0.00011 0.02930 0.02986 0.05916 2.13828 D30 1.12344 0.00006 0.02664 0.03091 0.05754 1.18098 D31 -1.96189 0.00014 0.02970 0.03088 0.06058 -1.90131 D32 0.70622 -0.00003 0.01383 -0.05416 -0.04033 0.66589 D33 -2.40599 0.00006 0.01521 -0.05149 -0.03629 -2.44227 D34 -1.00308 -0.00008 0.01359 -0.05338 -0.03979 -1.04286 D35 2.16790 0.00001 0.01497 -0.05071 -0.03574 2.13216 D36 3.00024 -0.00012 0.01278 -0.05307 -0.04029 2.95995 D37 -0.11197 -0.00003 0.01416 -0.05040 -0.03624 -0.14821 D38 -3.09987 -0.00006 -0.00219 0.00325 0.00105 -3.09881 D39 0.06827 0.00002 -0.00094 0.00567 0.00473 0.07300 D40 -2.92167 0.00000 -0.00295 -0.01177 -0.01472 -2.93639 D41 -0.83204 -0.00001 -0.00300 -0.01202 -0.01502 -0.84706 D42 1.29059 -0.00001 -0.00317 -0.01154 -0.01471 1.27589 D43 -3.11562 -0.00004 -0.00713 -0.00478 -0.01190 -3.12752 D44 0.07886 0.00003 -0.00428 -0.00498 -0.00927 0.06959 D45 -2.91960 -0.00001 -0.00399 -0.02614 -0.03012 -2.94973 D46 -0.82892 -0.00002 -0.00421 -0.02725 -0.03145 -0.86037 D47 1.29404 0.00000 -0.00448 -0.02645 -0.03094 1.26310 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.128458 0.001800 NO RMS Displacement 0.039267 0.001200 NO Predicted change in Energy=-1.832577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797039 -0.001959 -0.061917 2 1 0 0.193332 0.098144 -0.440662 3 6 0 -2.017844 0.476184 -0.348223 4 1 0 -2.447920 1.143963 -1.056228 5 6 0 -1.275971 -0.863394 1.105333 6 6 0 -2.715705 -0.309909 0.761618 7 1 0 -0.914768 -0.518765 2.099732 8 1 0 -3.140638 0.314800 1.577064 9 6 0 -3.735316 -1.309082 0.278412 10 8 0 -3.719438 -2.034920 -0.683942 11 8 0 -4.806844 -1.250030 1.140914 12 6 0 -5.898012 -2.178462 0.895054 13 1 0 -6.689565 -1.797845 1.548434 14 1 0 -6.186687 -2.154215 -0.160777 15 1 0 -5.573284 -3.182577 1.187712 16 6 0 -1.066488 -2.351141 1.018999 17 8 0 -1.626523 -3.216319 1.648347 18 8 0 -0.049871 -2.620907 0.136479 19 6 0 0.268996 -4.024407 -0.076876 20 1 0 1.208929 -3.972420 -0.635608 21 1 0 0.385663 -4.538006 0.882854 22 1 0 -0.533859 -4.478749 -0.667148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065036 0.000000 3 C 1.341997 2.245163 0.000000 4 H 2.242142 2.906694 1.064032 0.000000 5 C 1.527717 2.339552 2.111320 3.174160 0.000000 6 C 2.110527 3.174033 1.528627 2.343078 1.580292 7 H 2.225685 2.839378 2.863422 3.882693 1.112685 8 H 2.877334 3.903014 2.234601 2.846330 2.255584 9 C 3.233863 4.234575 2.555300 3.075074 2.632644 10 O 3.613899 4.463062 3.051848 3.443930 3.247231 11 O 4.368412 5.414860 3.602203 4.015365 3.552157 12 C 5.627867 6.638640 4.862982 5.171957 4.810082 13 H 6.367127 7.411177 5.531139 5.781873 5.511492 14 H 5.804333 6.771713 4.932888 5.065391 5.233009 15 H 5.872855 6.831441 5.327925 5.789828 4.883881 16 C 2.599930 3.117170 3.281484 4.293095 1.504901 17 O 3.734322 4.319895 4.215923 5.196294 2.440083 18 O 2.730662 2.790247 3.701328 4.620329 2.351776 19 C 4.161339 4.139262 5.055550 5.920541 3.711676 20 H 4.485264 4.199873 5.503157 6.302923 4.344151 21 H 4.781955 4.825201 5.695129 6.638825 4.038972 22 H 4.525176 4.639833 5.182208 5.952302 4.094289 6 7 8 9 10 6 C 0.000000 7 H 2.253341 0.000000 8 H 1.111656 2.433621 0.000000 9 C 1.507130 3.449246 2.162667 0.000000 10 O 2.464303 4.232463 3.311849 1.205495 0.000000 11 O 2.323909 4.074596 2.327049 1.376796 2.264642 12 C 3.692746 5.388744 3.779498 2.411083 2.694441 13 H 4.315622 5.940392 4.130251 3.252604 3.723085 14 H 4.037325 5.964707 4.288885 2.629896 2.524925 15 H 4.074253 5.443294 4.277967 2.777577 2.873490 16 C 2.636815 2.132746 3.423562 2.959223 3.168304 17 O 3.227976 2.826153 3.842711 3.156150 3.348966 18 O 3.583042 3.003567 4.499612 3.914529 3.805548 19 C 4.838286 4.292837 5.761063 4.851158 4.498243 20 H 5.546980 4.890799 6.495761 5.689847 5.295757 21 H 5.244996 4.396159 6.038746 5.270082 5.056890 22 H 4.917424 4.845843 5.899991 4.603281 4.015033 11 12 13 14 15 11 O 0.000000 12 C 1.453644 0.000000 13 H 2.002702 1.094684 0.000000 14 H 2.101409 1.094852 1.816945 0.000000 15 H 2.079509 1.095145 1.814852 1.803390 0.000000 16 C 3.900971 4.836197 5.674984 5.258050 4.585953 17 O 3.773357 4.459844 5.258940 5.019571 3.973694 18 O 5.051434 5.913708 6.837879 6.161710 5.650544 19 C 5.911373 6.510311 7.484703 6.721644 6.036563 20 H 6.837906 7.487978 8.478504 7.630627 7.067302 21 H 6.151382 6.712090 7.616451 7.068763 6.118755 22 H 5.652620 6.042013 7.070273 6.133052 5.524162 16 17 18 19 20 16 C 0.000000 17 O 1.207581 0.000000 18 O 1.372998 2.264087 0.000000 19 C 2.405053 2.687452 1.454994 0.000000 20 H 3.247120 3.718592 2.001820 1.094695 0.000000 21 H 2.628622 2.526208 2.102863 1.094750 1.817521 22 H 2.766496 2.854674 2.081258 1.095182 1.815124 21 22 21 H 0.000000 22 H 1.803202 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067884 2.105737 -0.137138 2 1 0 2.023837 2.500906 -0.390709 3 6 0 -0.211800 2.315792 -0.482451 4 1 0 -0.747949 2.965598 -1.132422 5 6 0 0.744837 0.977817 0.841308 6 6 0 -0.761278 1.216561 0.426651 7 1 0 0.937739 1.234286 1.906709 8 1 0 -1.385729 1.580794 1.271148 9 6 0 -1.458066 0.092771 -0.296552 10 8 0 -1.192516 -0.443002 -1.343285 11 8 0 -2.565841 -0.247577 0.446797 12 6 0 -3.365872 -1.359138 -0.040506 13 1 0 -4.270928 -1.290625 0.571468 14 1 0 -3.578316 -1.235185 -1.107373 15 1 0 -2.817501 -2.289258 0.142551 16 6 0 1.330817 -0.381841 0.571707 17 8 0 0.967269 -1.446146 1.011412 18 8 0 2.440518 -0.253162 -0.226496 19 6 0 3.119313 -1.485388 -0.597799 20 1 0 4.051141 -1.119394 -1.040634 21 1 0 3.296705 -2.103614 0.288094 22 1 0 2.500549 -2.018284 -1.327577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162184 0.6926587 0.5494903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2160301578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007192 0.000116 -0.001148 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207118319968 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9948 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 0.000011046 -0.000045603 -0.000009295 2 1 -0.000001873 0.000011198 0.000010039 3 6 0.000004803 0.000013446 0.000003463 4 1 0.000002737 0.000001636 -0.000001665 5 6 -0.000042148 0.000008493 -0.000027353 6 6 -0.000010060 0.000007222 0.000004701 7 1 0.000014723 0.000011302 0.000000038 8 1 0.000004661 0.000008439 0.000007523 9 6 0.000021396 -0.000004740 -0.000037009 10 8 -0.000072835 -0.000008631 0.000008627 11 8 -0.000010894 -0.000006798 0.000010528 12 6 0.000001101 -0.000001245 0.000009912 13 1 -0.000003717 -0.000004041 -0.000003871 14 1 0.000000946 0.000001191 0.000000164 15 1 0.000003631 -0.000002268 -0.000002946 16 6 0.000126666 0.000028682 -0.000008033 17 8 -0.000064564 -0.000027386 -0.000012261 18 8 0.000029009 0.000003267 0.000075916 19 6 0.000000824 -0.000008876 -0.000007003 20 1 -0.000000632 -0.000006918 -0.000003837 21 1 0.000007360 0.000009043 -0.000000384 22 1 -0.000022182 0.000012587 -0.000017252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126666 RMS 0.000025720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095477 RMS 0.000022692 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-05 DEPred=-1.83D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4129D-01 Trust test= 1.33D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00039 0.00054 0.00131 0.00579 Eigenvalues --- 0.01019 0.01269 0.01525 0.01566 0.02971 Eigenvalues --- 0.03226 0.03433 0.03790 0.04109 0.04180 Eigenvalues --- 0.04903 0.05346 0.06004 0.06014 0.06038 Eigenvalues --- 0.06047 0.06109 0.07905 0.07953 0.08157 Eigenvalues --- 0.11370 0.11417 0.13446 0.13957 0.14301 Eigenvalues --- 0.14322 0.14880 0.14895 0.16243 0.17172 Eigenvalues --- 0.17630 0.21417 0.21584 0.21976 0.23176 Eigenvalues --- 0.25788 0.25872 0.25894 0.26083 0.26285 Eigenvalues --- 0.26308 0.27687 0.27700 0.27717 0.28689 Eigenvalues --- 0.33059 0.36493 0.36999 0.39835 0.42244 Eigenvalues --- 0.50567 0.51056 0.63112 0.91658 0.92308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.07435782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46503 -0.44268 -0.02235 Iteration 1 RMS(Cart)= 0.02731579 RMS(Int)= 0.00037909 Iteration 2 RMS(Cart)= 0.00067061 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01263 0.00000 0.00004 -0.00002 0.00002 2.01265 R2 2.53601 0.00002 -0.00005 0.00003 -0.00003 2.53598 R3 2.88697 -0.00002 0.00005 -0.00003 0.00002 2.88699 R4 2.01073 0.00000 0.00004 0.00003 0.00006 2.01079 R5 2.88869 0.00002 0.00008 -0.00013 -0.00005 2.88863 R6 2.98632 0.00004 -0.00019 0.00021 0.00002 2.98634 R7 2.10267 0.00001 0.00025 -0.00018 0.00007 2.10274 R8 2.84385 0.00000 -0.00030 0.00007 -0.00023 2.84362 R9 2.10073 0.00001 -0.00013 0.00010 -0.00003 2.10070 R10 2.84806 0.00006 0.00011 0.00005 0.00016 2.84822 R11 2.27806 0.00000 -0.00012 0.00011 -0.00001 2.27804 R12 2.60177 0.00002 0.00009 -0.00020 -0.00011 2.60166 R13 2.74699 0.00000 -0.00005 0.00011 0.00006 2.74705 R14 2.06865 0.00000 0.00000 -0.00006 -0.00005 2.06860 R15 2.06897 0.00000 -0.00007 0.00003 -0.00004 2.06893 R16 2.06952 0.00000 0.00003 0.00008 0.00011 2.06964 R17 2.28200 0.00004 -0.00028 0.00010 -0.00018 2.28182 R18 2.59459 -0.00002 0.00081 -0.00008 0.00073 2.59532 R19 2.74954 0.00000 -0.00021 0.00008 -0.00013 2.74941 R20 2.06867 0.00000 0.00009 -0.00002 0.00007 2.06874 R21 2.06878 0.00000 -0.00009 -0.00003 -0.00011 2.06867 R22 2.06959 0.00002 -0.00012 0.00013 0.00001 2.06960 A1 2.39877 0.00000 0.00030 0.00004 0.00035 2.39911 A2 2.23474 0.00000 -0.00025 -0.00002 -0.00027 2.23446 A3 1.64960 0.00000 -0.00004 -0.00002 -0.00007 1.64954 A4 2.39390 -0.00001 0.00002 -0.00011 -0.00009 2.39381 A5 1.64806 0.00001 -0.00002 0.00010 0.00008 1.64814 A6 2.24122 0.00000 -0.00001 0.00001 0.00000 2.24122 A7 1.49266 0.00001 0.00004 -0.00001 0.00003 1.49269 A8 1.98932 0.00000 -0.00106 0.00079 -0.00027 1.98905 A9 2.06006 -0.00002 0.00017 -0.00120 -0.00104 2.05902 A10 1.96238 -0.00002 -0.00018 0.00041 0.00023 1.96260 A11 2.04946 0.00003 0.00200 -0.00087 0.00112 2.05058 A12 1.88839 0.00000 -0.00075 0.00074 -0.00001 1.88838 A13 1.49282 -0.00002 0.00000 -0.00005 -0.00005 1.49277 A14 2.00215 0.00001 0.00066 -0.00048 0.00017 2.00232 A15 2.00094 0.00002 -0.00104 0.00185 0.00081 2.00175 A16 1.96658 -0.00002 -0.00013 -0.00031 -0.00044 1.96614 A17 2.04192 0.00005 0.00070 -0.00073 -0.00003 2.04189 A18 1.92745 -0.00003 -0.00012 -0.00024 -0.00037 1.92708 A19 2.27341 0.00010 -0.00027 -0.00022 -0.00050 2.27291 A20 1.87259 -0.00003 -0.00005 0.00022 0.00017 1.87276 A21 2.13670 -0.00007 0.00027 0.00003 0.00030 2.13700 A22 2.03852 -0.00002 -0.00011 -0.00012 -0.00023 2.03830 A23 1.79236 0.00001 -0.00019 0.00021 0.00002 1.79239 A24 1.92504 0.00000 -0.00036 0.00024 -0.00012 1.92492 A25 1.89423 0.00000 0.00046 -0.00060 -0.00014 1.89409 A26 1.95761 0.00000 0.00011 0.00001 0.00012 1.95773 A27 1.95379 0.00000 -0.00007 0.00002 -0.00005 1.95375 A28 1.93499 0.00000 0.00004 0.00010 0.00015 1.93513 A29 2.23170 -0.00001 0.00214 0.00016 0.00230 2.23400 A30 1.91154 0.00000 -0.00150 0.00000 -0.00151 1.91003 A31 2.13839 0.00001 -0.00073 -0.00005 -0.00078 2.13761 A32 2.03314 0.00000 -0.00012 -0.00012 -0.00024 2.03290 A33 1.78975 0.00001 -0.00040 0.00014 -0.00027 1.78948 A34 1.92554 0.00000 -0.00083 -0.00014 -0.00096 1.92457 A35 1.89499 -0.00004 0.00156 -0.00022 0.00134 1.89633 A36 1.95868 0.00000 -0.00003 -0.00007 -0.00011 1.95857 A37 1.95417 0.00000 -0.00003 0.00004 0.00001 1.95418 A38 1.93477 0.00002 -0.00023 0.00023 0.00000 1.93478 D1 -0.01539 0.00000 0.00024 0.00114 0.00138 -0.01401 D2 3.12017 0.00002 -0.00044 0.00122 0.00078 3.12095 D3 3.13992 -0.00002 -0.00046 0.00110 0.00063 3.14055 D4 -0.00771 -0.00001 -0.00114 0.00117 0.00003 -0.00768 D5 -3.12236 -0.00001 0.00050 -0.00118 -0.00068 -3.12304 D6 1.19574 0.00000 0.00078 -0.00169 -0.00091 1.19483 D7 -1.04895 0.00002 0.00285 -0.00243 0.00042 -1.04853 D8 0.00746 0.00001 0.00110 -0.00114 -0.00003 0.00743 D9 -1.95762 0.00002 0.00139 -0.00166 -0.00027 -1.95789 D10 2.08087 0.00004 0.00346 -0.00239 0.00106 2.08193 D11 0.00745 0.00001 0.00110 -0.00114 -0.00003 0.00742 D12 1.97860 -0.00002 0.00103 -0.00156 -0.00052 1.97807 D13 -2.04704 -0.00004 0.00048 -0.00058 -0.00010 -2.04714 D14 -3.13937 0.00002 0.00052 -0.00107 -0.00055 -3.13993 D15 -1.16823 -0.00001 0.00045 -0.00149 -0.00104 -1.16927 D16 1.08932 -0.00003 -0.00011 -0.00052 -0.00062 1.08870 D17 -0.00655 -0.00001 -0.00097 0.00100 0.00003 -0.00652 D18 -2.01284 0.00000 -0.00167 0.00158 -0.00009 -2.01294 D19 2.00831 0.00001 -0.00204 0.00296 0.00092 2.00923 D20 1.98529 0.00000 -0.00212 0.00189 -0.00023 1.98505 D21 -0.02101 0.00000 -0.00283 0.00247 -0.00035 -0.02136 D22 -2.28304 0.00002 -0.00319 0.00385 0.00066 -2.28238 D23 -2.08997 0.00001 -0.00158 0.00256 0.00098 -2.08900 D24 2.18692 0.00001 -0.00229 0.00314 0.00085 2.18777 D25 -0.07511 0.00003 -0.00265 0.00452 0.00187 -0.07325 D26 -2.81100 0.00003 0.02820 0.01157 0.03977 -2.77123 D27 0.38989 0.00000 0.03002 0.00957 0.03959 0.42949 D28 -1.06262 0.00005 0.02962 0.01025 0.03987 -1.02275 D29 2.13828 0.00002 0.03145 0.00825 0.03970 2.17797 D30 1.18098 0.00005 0.03034 0.01078 0.04111 1.22210 D31 -1.90131 0.00002 0.03217 0.00877 0.04094 -1.86037 D32 0.66589 -0.00001 -0.01690 -0.01770 -0.03460 0.63129 D33 -2.44227 -0.00001 -0.01483 -0.01852 -0.03335 -2.47562 D34 -1.04286 -0.00002 -0.01667 -0.01832 -0.03499 -1.07785 D35 2.13216 -0.00002 -0.01461 -0.01914 -0.03375 2.09842 D36 2.95995 -0.00001 -0.01702 -0.01695 -0.03396 2.92599 D37 -0.14821 -0.00001 -0.01495 -0.01777 -0.03272 -0.18093 D38 -3.09881 0.00001 0.00020 0.00407 0.00426 -3.09455 D39 0.07300 0.00000 0.00208 0.00333 0.00541 0.07841 D40 -2.93639 0.00000 -0.00724 0.00445 -0.00279 -2.93917 D41 -0.84706 0.00000 -0.00739 0.00469 -0.00269 -0.84975 D42 1.27589 -0.00001 -0.00726 0.00458 -0.00268 1.27321 D43 -3.12752 0.00006 -0.00649 0.00449 -0.00200 -3.12952 D44 0.06959 0.00004 -0.00489 0.00260 -0.00229 0.06730 D45 -2.94973 -0.00001 -0.01454 -0.00282 -0.01737 -2.96710 D46 -0.86037 0.00000 -0.01519 -0.00290 -0.01809 -0.87846 D47 1.26310 0.00000 -0.01499 -0.00284 -0.01783 1.24527 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.098667 0.001800 NO RMS Displacement 0.027315 0.001200 NO Predicted change in Energy=-5.397024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797568 -0.005031 -0.068563 2 1 0 0.193853 0.089122 -0.446113 3 6 0 -2.014454 0.484188 -0.352768 4 1 0 -2.439061 1.158403 -1.058021 5 6 0 -1.283661 -0.868086 1.094536 6 6 0 -2.718851 -0.301428 0.753236 7 1 0 -0.919542 -0.530974 2.090487 8 1 0 -3.138527 0.322655 1.571856 9 6 0 -3.746756 -1.290371 0.266309 10 8 0 -3.750765 -1.989080 -0.716031 11 8 0 -4.798851 -1.257752 1.153687 12 6 0 -5.890307 -2.186506 0.910149 13 1 0 -6.668026 -1.827878 1.591920 14 1 0 -6.204361 -2.136945 -0.137498 15 1 0 -5.552723 -3.195706 1.169040 16 6 0 -1.084191 -2.356614 1.000463 17 8 0 -1.675119 -3.224947 1.596135 18 8 0 -0.035060 -2.624638 0.155674 19 6 0 0.282525 -4.028129 -0.059159 20 1 0 1.235119 -3.976579 -0.596140 21 1 0 0.375710 -4.547039 0.900214 22 1 0 -0.508234 -4.476681 -0.669840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065047 0.000000 3 C 1.341983 2.245308 0.000000 4 H 2.242120 2.906892 1.064066 0.000000 5 C 1.527727 2.339422 2.111254 3.174131 0.000000 6 C 2.110576 3.174084 1.528598 2.343083 1.580302 7 H 2.225531 2.838751 2.863369 3.882786 1.112720 8 H 2.877228 3.902754 2.234684 2.846749 2.255266 9 C 3.234493 4.235439 2.556010 3.075778 2.632702 10 O 3.616219 4.466743 3.043648 3.426977 3.259046 11 O 4.367318 5.412995 3.613396 4.037086 3.537216 12 C 5.626073 6.635882 4.873377 5.193574 4.795145 13 H 6.367279 7.410387 5.548260 5.815858 5.491809 14 H 5.812333 6.781427 4.946918 5.087648 5.228880 15 H 5.858631 6.813365 5.326994 5.797668 4.862947 16 C 2.599021 3.115703 3.281278 4.292828 1.504777 17 O 3.729500 4.318204 4.203695 5.180917 2.441236 18 O 2.737525 2.789093 3.720391 4.643670 2.350732 19 C 4.165574 4.136345 5.071817 5.941790 3.710772 20 H 4.492588 4.199603 5.524255 6.330953 4.343428 21 H 4.790089 4.831114 5.709299 6.656552 4.040541 22 H 4.521162 4.624882 5.194175 5.969333 4.090998 6 7 8 9 10 6 C 0.000000 7 H 2.253540 0.000000 8 H 1.111642 2.433424 0.000000 9 C 1.507214 3.449267 2.162464 0.000000 10 O 2.464095 4.244813 3.309590 1.205489 0.000000 11 O 2.324074 4.056456 2.330070 1.376738 2.264768 12 C 3.692733 5.370520 3.782333 2.410892 2.694639 13 H 4.316182 5.914017 4.133105 3.252687 3.723309 14 H 4.038726 5.955868 4.286124 2.630507 2.525212 15 H 4.071925 5.423673 4.285962 2.776102 2.873411 16 C 2.637617 2.132657 3.424218 2.960592 3.192499 17 O 3.216647 2.841262 3.837659 3.130926 3.343918 18 O 3.599599 2.984835 4.508172 3.945781 3.869143 19 C 4.853509 4.277387 5.770020 4.882249 4.566906 20 H 5.564299 4.871624 6.504798 5.725260 5.368758 21 H 5.255770 4.384428 6.042755 5.291734 5.116952 22 H 4.934036 4.832927 5.914158 4.638638 4.087089 11 12 13 14 15 11 O 0.000000 12 C 1.453675 0.000000 13 H 2.002725 1.094656 0.000000 14 H 2.101332 1.094829 1.816973 0.000000 15 H 2.079477 1.095204 1.814849 1.803510 0.000000 16 C 3.876813 4.809974 5.639911 5.249700 4.549755 17 O 3.717972 4.395082 5.184683 4.970238 3.901164 18 O 5.055503 5.919891 6.833290 6.195487 5.638939 19 C 5.913237 6.514215 7.475114 6.757396 6.020924 20 H 6.845634 7.499664 8.477276 7.677269 7.056941 21 H 6.136753 6.695908 7.581986 7.083977 6.086435 22 H 5.665346 6.058711 7.076351 6.180907 5.519895 16 17 18 19 20 16 C 0.000000 17 O 1.207486 0.000000 18 O 1.373383 2.263867 0.000000 19 C 2.405135 2.686536 1.454923 0.000000 20 H 3.248480 3.720283 2.001580 1.094733 0.000000 21 H 2.634259 2.537348 2.102070 1.094691 1.817438 22 H 2.759768 2.839560 2.082170 1.095185 1.815162 21 22 21 H 0.000000 22 H 1.803158 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071260 2.103860 -0.125623 2 1 0 2.029246 2.496149 -0.376017 3 6 0 -0.207744 2.325405 -0.466187 4 1 0 -0.741031 2.985299 -1.108357 5 6 0 0.743082 0.967221 0.840970 6 6 0 -0.762314 1.219661 0.431808 7 1 0 0.939794 1.210967 1.908695 8 1 0 -1.382615 1.578251 1.281742 9 6 0 -1.467633 0.107591 -0.301350 10 8 0 -1.225639 -0.397216 -1.368970 11 8 0 -2.551496 -0.263315 0.462244 12 6 0 -3.350178 -1.373839 -0.029708 13 1 0 -4.238586 -1.332543 0.608490 14 1 0 -3.593815 -1.227221 -1.086966 15 1 0 -2.784629 -2.300399 0.115596 16 6 0 1.322075 -0.391922 0.554874 17 8 0 0.933081 -1.464110 0.951258 18 8 0 2.460279 -0.253884 -0.201180 19 6 0 3.139751 -1.483063 -0.580970 20 1 0 4.082113 -1.114235 -0.998535 21 1 0 3.296313 -2.116908 0.297709 22 1 0 2.533611 -2.000643 -1.332060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167468 0.6930080 0.5480715 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1686614673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004773 0.000102 0.000131 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124513342 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9948 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 0.000006648 -0.000020011 -0.000004565 2 1 -0.000002444 0.000004804 0.000003309 3 6 0.000003809 0.000001231 0.000003200 4 1 -0.000000088 0.000000945 -0.000000643 5 6 -0.000020291 0.000004602 0.000009306 6 6 0.000014483 -0.000002975 -0.000009766 7 1 -0.000003488 0.000007441 0.000002492 8 1 -0.000001534 0.000002847 -0.000004065 9 6 -0.000014761 -0.000001059 0.000003511 10 8 -0.000021123 0.000001725 0.000001996 11 8 -0.000004694 0.000005499 0.000001532 12 6 0.000000996 -0.000002278 0.000001020 13 1 0.000001388 0.000000422 -0.000001217 14 1 0.000002194 -0.000001466 0.000000090 15 1 0.000001480 -0.000000733 -0.000001466 16 6 0.000071942 0.000005948 -0.000028032 17 8 -0.000018026 -0.000016040 0.000000788 18 8 -0.000012200 0.000008428 0.000032331 19 6 0.000001701 -0.000000987 -0.000008471 20 1 -0.000000037 -0.000002340 -0.000000303 21 1 -0.000000861 0.000001409 0.000000784 22 1 -0.000005093 0.000002588 -0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071942 RMS 0.000012428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028218 RMS 0.000009738 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -6.19D-06 DEPred=-5.40D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 9.1034D-01 3.9837D-01 Trust test= 1.15D+00 RLast= 1.33D-01 DXMaxT set to 5.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00032 0.00038 0.00049 0.00131 0.00578 Eigenvalues --- 0.01021 0.01269 0.01523 0.01563 0.02970 Eigenvalues --- 0.03227 0.03433 0.03785 0.04087 0.04193 Eigenvalues --- 0.04903 0.05342 0.06004 0.06015 0.06039 Eigenvalues --- 0.06047 0.06111 0.07898 0.07950 0.08099 Eigenvalues --- 0.11372 0.11416 0.13437 0.13949 0.14300 Eigenvalues --- 0.14318 0.14880 0.14895 0.16244 0.17171 Eigenvalues --- 0.17629 0.21415 0.21585 0.21971 0.23153 Eigenvalues --- 0.25788 0.25872 0.25894 0.26082 0.26285 Eigenvalues --- 0.26308 0.27687 0.27700 0.27716 0.28689 Eigenvalues --- 0.33055 0.36494 0.37000 0.39829 0.42225 Eigenvalues --- 0.50574 0.51059 0.63112 0.91655 0.92308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.60035180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30849 -0.34948 0.04370 -0.00271 Iteration 1 RMS(Cart)= 0.00717661 RMS(Int)= 0.00002582 Iteration 2 RMS(Cart)= 0.00004717 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01265 0.00000 0.00000 -0.00001 -0.00001 2.01264 R2 2.53598 0.00000 0.00000 -0.00001 -0.00001 2.53597 R3 2.88699 -0.00001 0.00000 0.00003 0.00004 2.88702 R4 2.01079 0.00000 0.00002 0.00001 0.00002 2.01082 R5 2.88863 0.00000 -0.00002 -0.00002 -0.00004 2.88859 R6 2.98634 0.00002 0.00001 -0.00003 -0.00002 2.98632 R7 2.10274 0.00000 0.00000 -0.00001 -0.00001 2.10272 R8 2.84362 0.00001 -0.00005 0.00003 -0.00001 2.84360 R9 2.10070 0.00000 0.00001 0.00005 0.00005 2.10075 R10 2.84822 0.00002 0.00004 -0.00003 0.00001 2.84824 R11 2.27804 0.00000 0.00001 -0.00001 -0.00001 2.27804 R12 2.60166 0.00000 -0.00004 0.00002 -0.00002 2.60164 R13 2.74705 0.00000 0.00002 0.00000 0.00002 2.74707 R14 2.06860 0.00000 -0.00002 -0.00001 -0.00003 2.06857 R15 2.06893 0.00000 -0.00001 0.00003 0.00002 2.06895 R16 2.06964 0.00000 0.00003 0.00000 0.00003 2.06966 R17 2.28182 0.00002 -0.00004 0.00001 -0.00003 2.28179 R18 2.59532 -0.00003 0.00016 -0.00005 0.00012 2.59544 R19 2.74941 0.00000 -0.00002 0.00001 -0.00002 2.74939 R20 2.06874 0.00000 0.00001 -0.00001 0.00000 2.06875 R21 2.06867 0.00000 -0.00003 0.00003 0.00000 2.06867 R22 2.06960 0.00000 0.00001 -0.00001 0.00000 2.06960 A1 2.39911 0.00000 0.00009 -0.00002 0.00007 2.39919 A2 2.23446 0.00000 -0.00007 0.00002 -0.00005 2.23441 A3 1.64954 0.00000 -0.00002 0.00000 -0.00002 1.64952 A4 2.39381 0.00000 -0.00003 0.00002 -0.00001 2.39379 A5 1.64814 0.00001 0.00003 -0.00001 0.00002 1.64816 A6 2.24122 0.00000 0.00000 -0.00001 0.00000 2.24122 A7 1.49269 0.00000 0.00001 -0.00002 -0.00001 1.49268 A8 1.98905 0.00000 0.00000 0.00013 0.00013 1.98917 A9 2.05902 -0.00002 -0.00035 -0.00041 -0.00075 2.05826 A10 1.96260 -0.00001 0.00007 -0.00008 -0.00001 1.96259 A11 2.05058 0.00002 0.00022 0.00025 0.00047 2.05105 A12 1.88838 0.00001 0.00005 0.00011 0.00015 1.88853 A13 1.49277 -0.00001 -0.00001 0.00003 0.00001 1.49279 A14 2.00232 0.00000 -0.00001 -0.00021 -0.00022 2.00210 A15 2.00175 0.00001 0.00032 0.00023 0.00055 2.00231 A16 1.96614 0.00000 -0.00012 -0.00013 -0.00026 1.96588 A17 2.04189 0.00003 -0.00004 0.00034 0.00030 2.04219 A18 1.92708 -0.00002 -0.00011 -0.00020 -0.00030 1.92678 A19 2.27291 0.00002 -0.00013 0.00001 -0.00012 2.27279 A20 1.87276 -0.00001 0.00005 -0.00002 0.00003 1.87279 A21 2.13700 -0.00002 0.00008 0.00000 0.00008 2.13707 A22 2.03830 -0.00002 -0.00006 0.00001 -0.00005 2.03825 A23 1.79239 0.00000 0.00002 0.00008 0.00010 1.79249 A24 1.92492 0.00000 -0.00001 0.00020 0.00019 1.92511 A25 1.89409 0.00000 -0.00008 -0.00029 -0.00036 1.89373 A26 1.95773 0.00000 0.00003 -0.00001 0.00002 1.95775 A27 1.95375 0.00000 0.00000 0.00002 0.00002 1.95376 A28 1.93513 0.00000 0.00004 0.00000 0.00003 1.93517 A29 2.23400 0.00000 0.00055 0.00009 0.00064 2.23464 A30 1.91003 0.00000 -0.00036 -0.00007 -0.00043 1.90960 A31 2.13761 0.00000 -0.00018 -0.00002 -0.00020 2.13741 A32 2.03290 0.00000 -0.00007 0.00006 -0.00001 2.03289 A33 1.78948 0.00001 -0.00005 0.00007 0.00002 1.78950 A34 1.92457 0.00000 -0.00023 0.00008 -0.00015 1.92442 A35 1.89633 -0.00001 0.00029 -0.00013 0.00016 1.89649 A36 1.95857 0.00000 -0.00003 -0.00001 -0.00004 1.95853 A37 1.95418 0.00000 0.00001 0.00003 0.00004 1.95422 A38 1.93478 0.00000 0.00001 -0.00004 -0.00003 1.93475 D1 -0.01401 0.00000 0.00039 0.00017 0.00056 -0.01346 D2 3.12095 0.00001 0.00027 0.00023 0.00050 3.12145 D3 3.14055 -0.00001 0.00022 0.00017 0.00039 3.14094 D4 -0.00768 0.00000 0.00011 0.00023 0.00034 -0.00734 D5 -3.12304 -0.00001 -0.00025 -0.00022 -0.00047 -3.12351 D6 1.19483 0.00000 -0.00033 -0.00013 -0.00047 1.19436 D7 -1.04853 0.00001 -0.00006 -0.00002 -0.00008 -1.04861 D8 0.00743 0.00000 -0.00011 -0.00022 -0.00033 0.00710 D9 -1.95789 0.00001 -0.00019 -0.00014 -0.00033 -1.95822 D10 2.08193 0.00002 0.00008 -0.00003 0.00006 2.08199 D11 0.00742 0.00000 -0.00011 -0.00022 -0.00033 0.00709 D12 1.97807 -0.00001 -0.00025 -0.00038 -0.00063 1.97744 D13 -2.04714 -0.00002 -0.00010 -0.00065 -0.00075 -2.04789 D14 -3.13993 0.00001 -0.00021 -0.00017 -0.00038 -3.14030 D15 -1.16927 0.00000 -0.00035 -0.00033 -0.00068 -1.16995 D16 1.08870 -0.00002 -0.00020 -0.00060 -0.00080 1.08790 D17 -0.00652 0.00000 0.00009 0.00020 0.00029 -0.00623 D18 -2.01294 0.00000 0.00012 0.00042 0.00055 -2.01239 D19 2.00923 0.00001 0.00045 0.00052 0.00097 2.01020 D20 1.98505 0.00000 0.00011 0.00032 0.00042 1.98548 D21 -0.02136 0.00000 0.00014 0.00055 0.00068 -0.02068 D22 -2.28238 0.00001 0.00046 0.00065 0.00111 -2.28128 D23 -2.08900 0.00001 0.00044 0.00062 0.00106 -2.08794 D24 2.18777 0.00002 0.00047 0.00085 0.00132 2.18909 D25 -0.07325 0.00002 0.00080 0.00095 0.00174 -0.07151 D26 -2.77123 0.00001 0.01049 -0.00059 0.00990 -2.76133 D27 0.42949 0.00000 0.01036 -0.00064 0.00973 0.43922 D28 -1.02275 0.00001 0.01043 -0.00070 0.00972 -1.01303 D29 2.17797 0.00000 0.01030 -0.00075 0.00955 2.18752 D30 1.22210 0.00002 0.01076 -0.00051 0.01025 1.23234 D31 -1.86037 0.00001 0.01063 -0.00056 0.01007 -1.85030 D32 0.63129 0.00000 -0.00879 -0.00134 -0.01014 0.62116 D33 -2.47562 0.00000 -0.00855 -0.00109 -0.00964 -2.48526 D34 -1.07785 -0.00001 -0.00894 -0.00169 -0.01063 -1.08849 D35 2.09842 0.00000 -0.00870 -0.00144 -0.01014 2.08828 D36 2.92599 -0.00001 -0.00862 -0.00162 -0.01023 2.91576 D37 -0.18093 0.00000 -0.00838 -0.00136 -0.00974 -0.19066 D38 -3.09455 0.00001 0.00124 0.00036 0.00160 -3.09295 D39 0.07841 0.00001 0.00146 0.00059 0.00205 0.08047 D40 -2.93917 0.00000 -0.00030 0.00386 0.00356 -2.93562 D41 -0.84975 0.00000 -0.00026 0.00399 0.00372 -0.84603 D42 1.27321 0.00000 -0.00028 0.00392 0.00365 1.27685 D43 -3.12952 0.00002 -0.00025 0.00015 -0.00010 -3.12962 D44 0.06730 0.00001 -0.00040 0.00010 -0.00030 0.06700 D45 -2.96710 0.00000 -0.00419 0.00191 -0.00228 -2.96938 D46 -0.87846 0.00000 -0.00436 0.00198 -0.00238 -0.88084 D47 1.24527 0.00000 -0.00431 0.00190 -0.00241 1.24287 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.026894 0.001800 NO RMS Displacement 0.007173 0.001200 NO Predicted change in Energy=-3.511707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797301 -0.006048 -0.069665 2 1 0 0.194645 0.086653 -0.446183 3 6 0 -2.013006 0.485828 -0.354308 4 1 0 -2.435779 1.161435 -1.059348 5 6 0 -1.286030 -0.869456 1.092093 6 6 0 -2.719743 -0.299242 0.750562 7 1 0 -0.921884 -0.534456 2.088740 8 1 0 -3.138116 0.325197 1.569615 9 6 0 -3.750183 -1.285226 0.262972 10 8 0 -3.760158 -1.976323 -0.724694 11 8 0 -4.796610 -1.259797 1.157243 12 6 0 -5.888072 -2.188889 0.914945 13 1 0 -6.663424 -1.833565 1.601100 14 1 0 -6.206509 -2.136288 -0.131243 15 1 0 -5.548017 -3.198474 1.169124 16 6 0 -1.088810 -2.358119 0.995556 17 8 0 -1.687459 -3.227488 1.581904 18 8 0 -0.031393 -2.625308 0.160793 19 6 0 0.285920 -4.028661 -0.055281 20 1 0 1.242951 -3.977057 -0.584313 21 1 0 0.370575 -4.550157 0.903480 22 1 0 -0.500446 -4.474576 -0.673519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065042 0.000000 3 C 1.341977 2.245329 0.000000 4 H 2.242120 2.906933 1.064079 0.000000 5 C 1.527748 2.339410 2.111247 3.174136 0.000000 6 C 2.110573 3.174078 1.528578 2.343072 1.580291 7 H 2.225634 2.838705 2.863565 3.883089 1.112713 8 H 2.876869 3.902261 2.234536 2.846756 2.255092 9 C 3.235191 4.236345 2.556453 3.076092 2.632937 10 O 3.617951 4.469217 3.041696 3.422207 3.263001 11 O 4.367111 5.412626 3.616689 4.043409 3.532814 12 C 5.625851 6.635526 4.876603 5.200080 4.790728 13 H 6.367313 7.410244 5.552440 5.824173 5.486799 14 H 5.813884 6.783466 4.950830 5.094581 5.226138 15 H 5.856235 6.810246 5.328342 5.801803 4.857447 16 C 2.598444 3.114929 3.280900 4.292344 1.504770 17 O 3.727967 4.317290 4.200430 5.176760 2.441593 18 O 2.738659 2.788234 3.724418 4.648575 2.350416 19 C 4.165932 4.134845 5.074947 5.945830 3.710535 20 H 4.494041 4.199020 5.529150 6.337414 4.343186 21 H 4.791646 4.832448 5.711798 6.659625 4.040727 22 H 4.518905 4.619485 5.195704 5.971516 4.090406 6 7 8 9 10 6 C 0.000000 7 H 2.253518 0.000000 8 H 1.111669 2.433141 0.000000 9 C 1.507221 3.449110 2.162269 0.000000 10 O 2.464029 4.248551 3.308743 1.205486 0.000000 11 O 2.324098 4.050593 2.330849 1.376726 2.264801 12 C 3.692708 5.364510 3.783052 2.410860 2.694739 13 H 4.316270 5.906840 4.133890 3.252420 3.722721 14 H 4.038546 5.951592 4.285657 2.629305 2.522381 15 H 4.071839 5.416991 4.287689 2.777379 2.876915 16 C 2.637979 2.132759 3.424818 2.961534 3.200176 17 O 3.214244 2.845244 3.837464 3.125187 3.343933 18 O 3.603559 2.980205 4.510209 3.954196 3.887024 19 C 4.857155 4.273767 5.772381 4.890588 4.585951 20 H 5.568766 4.866541 6.507114 5.735437 5.390152 21 H 5.257730 4.381912 6.043486 5.296288 5.132107 22 H 4.938289 4.830345 5.918342 4.648630 4.107263 11 12 13 14 15 11 O 0.000000 12 C 1.453689 0.000000 13 H 2.002802 1.094639 0.000000 14 H 2.101487 1.094841 1.816982 0.000000 15 H 2.079236 1.095219 1.814859 1.803553 0.000000 16 C 3.870430 4.802921 5.631888 5.244971 4.541019 17 O 3.703912 4.378204 5.167554 4.954533 3.882671 18 O 5.056167 5.921140 6.832656 6.201329 5.637233 19 C 5.913453 6.514927 7.473649 6.763023 6.018572 20 H 6.847832 7.503120 8.478287 7.686882 7.056768 21 H 6.131122 6.689273 7.572562 7.082050 6.076787 22 H 5.669525 6.064165 7.080335 6.190380 5.522839 16 17 18 19 20 16 C 0.000000 17 O 1.207472 0.000000 18 O 1.373445 2.263788 0.000000 19 C 2.405172 2.686351 1.454913 0.000000 20 H 3.248701 3.720437 2.001589 1.094735 0.000000 21 H 2.635017 2.538743 2.101953 1.094691 1.817419 22 H 2.758872 2.837457 2.082277 1.095185 1.815190 21 22 21 H 0.000000 22 H 1.803140 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072923 2.102969 -0.121865 2 1 0 2.031674 2.494403 -0.370646 3 6 0 -0.205584 2.327680 -0.462195 4 1 0 -0.737509 2.990197 -1.102814 5 6 0 0.742467 0.964022 0.841262 6 6 0 -0.762386 1.220585 0.432713 7 1 0 0.939485 1.204027 1.909771 8 1 0 -1.381753 1.578317 1.283724 9 6 0 -1.470525 0.111837 -0.302769 10 8 0 -1.235598 -0.384537 -1.375904 11 8 0 -2.547598 -0.267135 0.466430 12 6 0 -3.345986 -1.377590 -0.026191 13 1 0 -4.231675 -1.340785 0.616020 14 1 0 -3.594596 -1.227785 -1.081857 15 1 0 -2.777468 -2.303237 0.113345 16 6 0 1.319812 -0.394816 0.550466 17 8 0 0.924434 -1.468976 0.934971 18 8 0 2.465192 -0.254273 -0.194319 19 6 0 3.144757 -1.482449 -0.577135 20 1 0 4.090827 -1.113005 -0.985678 21 1 0 3.293789 -2.122049 0.298679 22 1 0 2.542919 -1.994135 -1.335685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168373 0.6930342 0.5477020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1520062850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001293 0.000001 0.000107 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124889791 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 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 -0.000001645 0.000000054 -0.000000511 2 1 0.000000135 0.000000013 0.000000055 3 6 0.000000750 -0.000000744 0.000000133 4 1 -0.000000182 0.000000088 0.000000044 5 6 0.000001504 0.000000068 0.000002220 6 6 0.000001197 -0.000001522 -0.000001374 7 1 -0.000000330 0.000000671 0.000000097 8 1 -0.000000217 0.000000020 -0.000000525 9 6 -0.000003038 0.000001468 0.000001680 10 8 -0.000000406 -0.000001418 0.000001222 11 8 -0.000001154 0.000001726 0.000000167 12 6 0.000001195 -0.000001425 -0.000000901 13 1 0.000001047 0.000000847 0.000000179 14 1 0.000000304 -0.000000578 -0.000000029 15 1 -0.000000398 0.000000168 -0.000000472 16 6 0.000004960 -0.000000841 -0.000002291 17 8 -0.000002445 -0.000000568 -0.000001514 18 8 0.000002118 0.000001750 0.000001355 19 6 -0.000003003 -0.000000675 0.000000678 20 1 -0.000000603 0.000001552 -0.000000038 21 1 -0.000000639 -0.000000385 -0.000000275 22 1 0.000000851 -0.000000271 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003800 RMS 0.000001098 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.76D-07 DEPred=-3.51D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.57D-02 DXMaxT set to 5.41D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00032 0.00039 0.00048 0.00128 0.00568 Eigenvalues --- 0.01005 0.01269 0.01517 0.01549 0.02970 Eigenvalues --- 0.03227 0.03433 0.03759 0.04082 0.04175 Eigenvalues --- 0.04905 0.05340 0.06004 0.06013 0.06038 Eigenvalues --- 0.06047 0.06106 0.07902 0.07949 0.08119 Eigenvalues --- 0.11371 0.11416 0.13442 0.13944 0.14298 Eigenvalues --- 0.14326 0.14880 0.14895 0.16228 0.17168 Eigenvalues --- 0.17628 0.21415 0.21582 0.21967 0.23155 Eigenvalues --- 0.25788 0.25872 0.25894 0.26081 0.26285 Eigenvalues --- 0.26308 0.27688 0.27700 0.27716 0.28689 Eigenvalues --- 0.33053 0.36495 0.36991 0.39821 0.42220 Eigenvalues --- 0.50558 0.51035 0.63113 0.91652 0.92308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.47079059D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01159 0.00669 -0.03476 0.02075 -0.00427 Iteration 1 RMS(Cart)= 0.00059001 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R2 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R3 2.88702 0.00000 0.00000 0.00000 0.00000 2.88703 R4 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R5 2.88859 0.00000 0.00000 0.00000 0.00000 2.88859 R6 2.98632 0.00000 0.00000 0.00001 0.00000 2.98632 R7 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 R8 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R9 2.10075 0.00000 0.00001 0.00000 0.00000 2.10075 R10 2.84824 0.00000 0.00000 0.00000 0.00000 2.84823 R11 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R12 2.60164 0.00000 0.00000 0.00000 0.00000 2.60164 R13 2.74707 0.00000 0.00000 0.00000 0.00000 2.74708 R14 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R15 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R16 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R17 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R18 2.59544 0.00000 0.00000 0.00000 0.00000 2.59544 R19 2.74939 0.00000 0.00000 0.00000 0.00000 2.74939 R20 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R21 2.06867 0.00000 0.00000 0.00000 0.00001 2.06867 R22 2.06960 0.00000 0.00000 -0.00001 0.00000 2.06960 A1 2.39919 0.00000 0.00000 0.00000 0.00001 2.39919 A2 2.23441 0.00000 0.00000 0.00000 -0.00001 2.23441 A3 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A4 2.39379 0.00000 0.00000 0.00000 0.00000 2.39379 A5 1.64816 0.00000 0.00000 0.00000 0.00000 1.64816 A6 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A7 1.49268 0.00000 0.00000 0.00000 0.00000 1.49268 A8 1.98917 0.00000 0.00003 -0.00002 0.00001 1.98918 A9 2.05826 0.00000 -0.00005 0.00001 -0.00004 2.05823 A10 1.96259 0.00000 0.00000 0.00001 0.00000 1.96259 A11 2.05105 0.00000 0.00001 -0.00001 0.00000 2.05105 A12 1.88853 0.00000 0.00001 0.00001 0.00002 1.88855 A13 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A14 2.00210 0.00000 -0.00003 0.00001 -0.00002 2.00209 A15 2.00231 0.00000 0.00004 -0.00004 0.00000 2.00230 A16 1.96588 0.00000 -0.00001 0.00000 0.00000 1.96588 A17 2.04219 0.00000 0.00001 0.00003 0.00004 2.04223 A18 1.92678 0.00000 -0.00001 0.00000 -0.00001 1.92677 A19 2.27279 0.00000 -0.00001 0.00000 -0.00001 2.27278 A20 1.87279 0.00000 0.00000 0.00001 0.00001 1.87280 A21 2.13707 0.00000 0.00001 -0.00001 0.00000 2.13707 A22 2.03825 0.00000 0.00000 -0.00002 -0.00002 2.03823 A23 1.79249 0.00000 0.00001 -0.00001 0.00000 1.79248 A24 1.92511 0.00000 0.00001 0.00001 0.00002 1.92512 A25 1.89373 0.00000 -0.00002 0.00000 -0.00002 1.89371 A26 1.95775 0.00000 0.00000 0.00001 0.00001 1.95775 A27 1.95376 0.00000 0.00001 0.00000 0.00001 1.95377 A28 1.93517 0.00000 0.00000 -0.00001 -0.00001 1.93516 A29 2.23464 0.00000 0.00001 0.00000 0.00001 2.23466 A30 1.90960 0.00000 -0.00001 0.00000 -0.00002 1.90958 A31 2.13741 0.00000 0.00001 0.00000 0.00000 2.13742 A32 2.03289 0.00000 0.00000 -0.00001 -0.00001 2.03288 A33 1.78950 0.00000 0.00001 0.00000 0.00000 1.78951 A34 1.92442 0.00000 0.00000 0.00004 0.00004 1.92445 A35 1.89649 0.00000 -0.00001 -0.00003 -0.00004 1.89645 A36 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A37 1.95422 0.00000 0.00001 0.00000 0.00001 1.95423 A38 1.93475 0.00000 0.00000 0.00000 -0.00001 1.93474 D1 -0.01346 0.00000 0.00001 -0.00001 0.00000 -0.01346 D2 3.12145 0.00000 0.00003 -0.00002 0.00001 3.12146 D3 3.14094 0.00000 0.00002 -0.00002 0.00000 3.14094 D4 -0.00734 0.00000 0.00004 -0.00003 0.00001 -0.00732 D5 -3.12351 0.00000 -0.00003 0.00002 -0.00001 -3.12352 D6 1.19436 0.00000 -0.00003 0.00001 -0.00002 1.19435 D7 -1.04861 0.00000 -0.00003 0.00000 -0.00002 -1.04864 D8 0.00710 0.00000 -0.00004 0.00003 -0.00001 0.00708 D9 -1.95822 0.00000 -0.00004 0.00003 -0.00002 -1.95824 D10 2.08199 0.00000 -0.00004 0.00001 -0.00002 2.08197 D11 0.00709 0.00000 -0.00004 0.00003 -0.00001 0.00708 D12 1.97744 0.00000 -0.00005 0.00003 -0.00002 1.97743 D13 -2.04789 0.00000 -0.00006 0.00000 -0.00005 -2.04794 D14 -3.14030 0.00000 -0.00002 0.00002 0.00000 -3.14030 D15 -1.16995 0.00000 -0.00003 0.00003 0.00000 -1.16995 D16 1.08790 0.00000 -0.00004 0.00000 -0.00004 1.08786 D17 -0.00623 0.00000 0.00004 -0.00003 0.00001 -0.00622 D18 -2.01239 0.00000 0.00007 -0.00004 0.00003 -2.01236 D19 2.01020 0.00000 0.00008 -0.00007 0.00001 2.01021 D20 1.98548 0.00000 0.00007 -0.00005 0.00002 1.98550 D21 -0.02068 0.00000 0.00010 -0.00006 0.00004 -0.02064 D22 -2.28128 0.00000 0.00011 -0.00009 0.00002 -2.28126 D23 -2.08794 0.00000 0.00009 -0.00003 0.00005 -2.08788 D24 2.18909 0.00000 0.00012 -0.00005 0.00007 2.18916 D25 -0.07151 0.00000 0.00013 -0.00008 0.00006 -0.07145 D26 -2.76133 0.00000 0.00061 0.00007 0.00068 -2.76065 D27 0.43922 0.00000 0.00063 0.00005 0.00069 0.43990 D28 -1.01303 0.00000 0.00059 0.00007 0.00066 -1.01237 D29 2.18752 0.00000 0.00061 0.00005 0.00066 2.18818 D30 1.23234 0.00000 0.00061 0.00007 0.00068 1.23302 D31 -1.85030 0.00000 0.00063 0.00006 0.00069 -1.84961 D32 0.62116 0.00000 0.00027 0.00017 0.00044 0.62160 D33 -2.48526 0.00000 0.00027 0.00019 0.00046 -2.48480 D34 -1.08849 0.00000 0.00024 0.00018 0.00042 -1.08807 D35 2.08828 0.00000 0.00024 0.00020 0.00044 2.08872 D36 2.91576 0.00000 0.00025 0.00015 0.00040 2.91616 D37 -0.19066 0.00000 0.00025 0.00017 0.00042 -0.19024 D38 -3.09295 0.00000 0.00002 0.00003 0.00006 -3.09289 D39 0.08047 0.00000 0.00002 0.00005 0.00007 0.08054 D40 -2.93562 0.00000 0.00016 0.00015 0.00030 -2.93531 D41 -0.84603 0.00000 0.00016 0.00015 0.00032 -0.84571 D42 1.27685 0.00000 0.00015 0.00015 0.00030 1.27716 D43 -3.12962 0.00000 -0.00002 0.00016 0.00013 -3.12949 D44 0.06700 0.00000 0.00000 0.00014 0.00014 0.06714 D45 -2.96938 0.00000 0.00005 0.00055 0.00060 -2.96878 D46 -0.88084 0.00000 0.00005 0.00057 0.00062 -0.88022 D47 1.24287 0.00000 0.00004 0.00057 0.00061 1.24347 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-5.016089D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.065 -DE/DX = 0.0 ! ! R2 R(1,3) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5277 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0641 -DE/DX = 0.0 ! ! R5 R(3,6) 1.5286 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5803 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1127 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5048 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1117 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5072 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2055 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3767 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4537 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0946 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2075 -DE/DX = 0.0 ! ! R18 R(16,18) 1.3734 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4549 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0947 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.4632 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.0225 -DE/DX = 0.0 ! ! A3 A(3,1,5) 94.5103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 137.1541 -DE/DX = 0.0 ! ! A5 A(1,3,6) 94.4325 -DE/DX = 0.0 ! ! A6 A(4,3,6) 128.4123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 85.5242 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.9713 -DE/DX = 0.0 ! ! A9 A(1,5,16) 117.9298 -DE/DX = 0.0 ! ! A10 A(6,5,7) 112.4482 -DE/DX = 0.0 ! ! A11 A(6,5,16) 117.5167 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2048 -DE/DX = 0.0 ! ! A13 A(3,6,5) 85.5303 -DE/DX = 0.0 ! ! A14 A(3,6,8) 114.7122 -DE/DX = 0.0 ! ! A15 A(3,6,9) 114.7238 -DE/DX = 0.0 ! ! A16 A(5,6,8) 112.6368 -DE/DX = 0.0 ! ! A17 A(5,6,9) 117.0088 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3963 -DE/DX = 0.0 ! ! A19 A(6,9,10) 130.2211 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.3031 -DE/DX = 0.0 ! ! A21 A(10,9,11) 122.4452 -DE/DX = 0.0 ! ! A22 A(9,11,12) 116.7831 -DE/DX = 0.0 ! ! A23 A(11,12,13) 102.7019 -DE/DX = 0.0 ! ! A24 A(11,12,14) 110.3004 -DE/DX = 0.0 ! ! A25 A(11,12,15) 108.5027 -DE/DX = 0.0 ! ! A26 A(13,12,14) 112.1706 -DE/DX = 0.0 ! ! A27 A(13,12,15) 111.9424 -DE/DX = 0.0 ! ! A28 A(14,12,15) 110.8769 -DE/DX = 0.0 ! ! A29 A(5,16,17) 128.0357 -DE/DX = 0.0 ! ! A30 A(5,16,18) 109.4118 -DE/DX = 0.0 ! ! A31 A(17,16,18) 122.4648 -DE/DX = 0.0 ! ! A32 A(16,18,19) 116.476 -DE/DX = 0.0 ! ! A33 A(18,19,20) 102.5309 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.2611 -DE/DX = 0.0 ! ! A35 A(18,19,22) 108.661 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.2158 -DE/DX = 0.0 ! ! A37 A(20,19,22) 111.9686 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8529 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.771 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 178.8459 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9627 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) -0.4204 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -178.9637 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 68.432 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -60.081 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.4066 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -112.1977 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 119.2893 -DE/DX = 0.0 ! ! D11 D(1,3,6,5) 0.4064 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 113.2992 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -117.3354 -DE/DX = 0.0 ! ! D14 D(4,3,6,5) -179.9261 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -67.0333 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 62.3321 -DE/DX = 0.0 ! ! D17 D(1,5,6,3) -0.357 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) -115.3013 -DE/DX = 0.0 ! ! D19 D(1,5,6,9) 115.176 -DE/DX = 0.0 ! ! D20 D(7,5,6,3) 113.7595 -DE/DX = 0.0 ! ! D21 D(7,5,6,8) -1.1849 -DE/DX = 0.0 ! ! D22 D(7,5,6,9) -130.7076 -DE/DX = 0.0 ! ! D23 D(16,5,6,3) -119.63 -DE/DX = 0.0 ! ! D24 D(16,5,6,8) 125.4257 -DE/DX = 0.0 ! ! D25 D(16,5,6,9) -4.097 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) -158.2126 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) 25.1652 -DE/DX = 0.0 ! ! D28 D(6,5,16,17) -58.0421 -DE/DX = 0.0 ! ! D29 D(6,5,16,18) 125.3356 -DE/DX = 0.0 ! ! D30 D(7,5,16,17) 70.6081 -DE/DX = 0.0 ! ! D31 D(7,5,16,18) -106.0142 -DE/DX = 0.0 ! ! D32 D(3,6,9,10) 35.5896 -DE/DX = 0.0 ! ! D33 D(3,6,9,11) -142.3952 -DE/DX = 0.0 ! ! D34 D(5,6,9,10) -62.3658 -DE/DX = 0.0 ! ! D35 D(5,6,9,11) 119.6495 -DE/DX = 0.0 ! ! D36 D(8,6,9,10) 167.0605 -DE/DX = 0.0 ! ! D37 D(8,6,9,11) -10.9242 -DE/DX = 0.0 ! ! D38 D(6,9,11,12) -177.213 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) 4.6103 -DE/DX = 0.0 ! ! D40 D(9,11,12,13) -168.1984 -DE/DX = 0.0 ! ! D41 D(9,11,12,14) -48.474 -DE/DX = 0.0 ! ! D42 D(9,11,12,15) 73.1583 -DE/DX = 0.0 ! ! D43 D(5,16,18,19) -179.314 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 3.839 -DE/DX = 0.0 ! ! D45 D(16,18,19,20) -170.1327 -DE/DX = 0.0 ! ! D46 D(16,18,19,21) -50.4686 -DE/DX = 0.0 ! ! D47 D(16,18,19,22) 71.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797301 -0.006048 -0.069665 2 1 0 0.194645 0.086653 -0.446183 3 6 0 -2.013006 0.485828 -0.354308 4 1 0 -2.435779 1.161435 -1.059348 5 6 0 -1.286030 -0.869456 1.092093 6 6 0 -2.719743 -0.299242 0.750562 7 1 0 -0.921884 -0.534456 2.088740 8 1 0 -3.138116 0.325197 1.569615 9 6 0 -3.750183 -1.285226 0.262972 10 8 0 -3.760158 -1.976323 -0.724694 11 8 0 -4.796610 -1.259797 1.157243 12 6 0 -5.888072 -2.188889 0.914945 13 1 0 -6.663424 -1.833565 1.601100 14 1 0 -6.206509 -2.136288 -0.131243 15 1 0 -5.548017 -3.198474 1.169124 16 6 0 -1.088810 -2.358119 0.995556 17 8 0 -1.687459 -3.227488 1.581904 18 8 0 -0.031393 -2.625308 0.160793 19 6 0 0.285920 -4.028661 -0.055281 20 1 0 1.242951 -3.977057 -0.584313 21 1 0 0.370575 -4.550157 0.903480 22 1 0 -0.500446 -4.474576 -0.673519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065042 0.000000 3 C 1.341977 2.245329 0.000000 4 H 2.242120 2.906933 1.064079 0.000000 5 C 1.527748 2.339410 2.111247 3.174136 0.000000 6 C 2.110573 3.174078 1.528578 2.343072 1.580291 7 H 2.225634 2.838705 2.863565 3.883089 1.112713 8 H 2.876869 3.902261 2.234536 2.846756 2.255092 9 C 3.235191 4.236345 2.556453 3.076092 2.632937 10 O 3.617951 4.469217 3.041696 3.422207 3.263001 11 O 4.367111 5.412626 3.616689 4.043409 3.532814 12 C 5.625851 6.635526 4.876603 5.200080 4.790728 13 H 6.367313 7.410244 5.552440 5.824173 5.486799 14 H 5.813884 6.783466 4.950830 5.094581 5.226138 15 H 5.856235 6.810246 5.328342 5.801803 4.857447 16 C 2.598444 3.114929 3.280900 4.292344 1.504770 17 O 3.727967 4.317290 4.200430 5.176760 2.441593 18 O 2.738659 2.788234 3.724418 4.648575 2.350416 19 C 4.165932 4.134845 5.074947 5.945830 3.710535 20 H 4.494041 4.199020 5.529150 6.337414 4.343186 21 H 4.791646 4.832448 5.711798 6.659625 4.040727 22 H 4.518905 4.619485 5.195704 5.971516 4.090406 6 7 8 9 10 6 C 0.000000 7 H 2.253518 0.000000 8 H 1.111669 2.433141 0.000000 9 C 1.507221 3.449110 2.162269 0.000000 10 O 2.464029 4.248551 3.308743 1.205486 0.000000 11 O 2.324098 4.050593 2.330849 1.376726 2.264801 12 C 3.692708 5.364510 3.783052 2.410860 2.694739 13 H 4.316270 5.906840 4.133890 3.252420 3.722721 14 H 4.038546 5.951592 4.285657 2.629305 2.522381 15 H 4.071839 5.416991 4.287689 2.777379 2.876915 16 C 2.637979 2.132759 3.424818 2.961534 3.200176 17 O 3.214244 2.845244 3.837464 3.125187 3.343933 18 O 3.603559 2.980205 4.510209 3.954196 3.887024 19 C 4.857155 4.273767 5.772381 4.890588 4.585951 20 H 5.568766 4.866541 6.507114 5.735437 5.390152 21 H 5.257730 4.381912 6.043486 5.296288 5.132107 22 H 4.938289 4.830345 5.918342 4.648630 4.107263 11 12 13 14 15 11 O 0.000000 12 C 1.453689 0.000000 13 H 2.002802 1.094639 0.000000 14 H 2.101487 1.094841 1.816982 0.000000 15 H 2.079236 1.095219 1.814859 1.803553 0.000000 16 C 3.870430 4.802921 5.631888 5.244971 4.541019 17 O 3.703912 4.378204 5.167554 4.954533 3.882671 18 O 5.056167 5.921140 6.832656 6.201329 5.637233 19 C 5.913453 6.514927 7.473649 6.763023 6.018572 20 H 6.847832 7.503120 8.478287 7.686882 7.056768 21 H 6.131122 6.689273 7.572562 7.082050 6.076787 22 H 5.669525 6.064165 7.080335 6.190380 5.522839 16 17 18 19 20 16 C 0.000000 17 O 1.207472 0.000000 18 O 1.373445 2.263788 0.000000 19 C 2.405172 2.686351 1.454913 0.000000 20 H 3.248701 3.720437 2.001589 1.094735 0.000000 21 H 2.635017 2.538743 2.101953 1.094691 1.817419 22 H 2.758872 2.837457 2.082277 1.095185 1.815190 21 22 21 H 0.000000 22 H 1.803140 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072923 2.102969 -0.121865 2 1 0 2.031674 2.494403 -0.370646 3 6 0 -0.205584 2.327680 -0.462195 4 1 0 -0.737509 2.990197 -1.102814 5 6 0 0.742467 0.964022 0.841262 6 6 0 -0.762386 1.220585 0.432713 7 1 0 0.939485 1.204027 1.909771 8 1 0 -1.381753 1.578317 1.283724 9 6 0 -1.470525 0.111837 -0.302769 10 8 0 -1.235598 -0.384537 -1.375904 11 8 0 -2.547598 -0.267135 0.466430 12 6 0 -3.345986 -1.377590 -0.026191 13 1 0 -4.231675 -1.340785 0.616020 14 1 0 -3.594596 -1.227785 -1.081857 15 1 0 -2.777468 -2.303237 0.113345 16 6 0 1.319812 -0.394816 0.550466 17 8 0 0.924434 -1.468976 0.934971 18 8 0 2.465192 -0.254273 -0.194319 19 6 0 3.144757 -1.482449 -0.577135 20 1 0 4.090827 -1.113005 -0.985678 21 1 0 3.293789 -2.122049 0.298679 22 1 0 2.542919 -1.994135 -1.335685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168373 0.6930342 0.5477020 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88967 -0.87806 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69368 -0.67122 -0.64962 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58203 -0.54508 Alpha occ. eigenvalues -- -0.54339 -0.52867 -0.51949 -0.50986 -0.48551 Alpha occ. eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42028 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40422 -0.38711 Alpha virt. eigenvalues -- 0.01063 0.01280 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16037 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19435 Alpha virt. eigenvalues -- 0.19577 0.20763 0.20878 0.20998 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12261 1 1 C 1S 0.10433 -0.03399 0.39656 -0.05255 0.01562 2 1PX -0.04840 0.02138 -0.16270 0.04134 -0.00503 3 1PY -0.03584 0.00022 -0.07537 -0.00139 -0.00545 4 1PZ 0.01479 0.00115 0.04736 -0.00496 0.00581 5 2 H 1S 0.02416 -0.00693 0.10298 -0.00674 0.00435 6 3 C 1S 0.11153 -0.05150 0.38453 -0.07746 0.01221 7 1PX 0.01578 0.00083 0.09640 -0.00996 0.00018 8 1PY -0.05173 0.02249 -0.11390 0.02217 -0.00433 9 1PZ 0.03172 -0.00909 0.11347 -0.02480 0.01072 10 4 H 1S 0.02795 -0.01618 0.09667 -0.02099 0.00227 11 5 C 1S 0.18110 0.02173 0.39929 -0.05886 0.02778 12 1PX -0.01550 0.03463 -0.06504 0.06037 -0.00499 13 1PY -0.04650 -0.06727 0.10104 -0.01876 0.00289 14 1PZ -0.03766 0.01507 -0.10264 -0.00876 -0.00303 15 6 C 1S 0.17460 -0.08118 0.37502 -0.10583 0.06955 16 1PX 0.02853 0.02056 0.14839 -0.01969 -0.03887 17 1PY -0.04062 0.02730 0.07005 -0.00387 -0.02141 18 1PZ -0.04654 0.04702 -0.02848 -0.00179 0.01986 19 7 H 1S 0.06111 0.01449 0.13351 -0.02621 0.01151 20 8 H 1S 0.05064 -0.02214 0.12515 -0.04212 0.04759 21 9 C 1S 0.35467 -0.34837 -0.03310 -0.01953 0.09840 22 1PX 0.03134 0.00104 0.08149 0.01309 -0.23064 23 1PY -0.07586 0.10074 0.13242 -0.03046 -0.00750 24 1PZ -0.14321 0.17258 0.10314 -0.07220 0.28147 25 10 O 1S 0.42524 -0.46570 -0.19672 0.09631 -0.33520 26 1PX -0.04377 0.05755 0.04307 -0.00573 -0.03228 27 1PY 0.09222 -0.09353 -0.00572 0.00969 -0.06234 28 1PZ 0.20524 -0.21236 -0.06321 0.01898 -0.05599 29 11 O 1S 0.14012 -0.17020 -0.14535 -0.08121 0.75541 30 1PX 0.06170 -0.05621 0.00878 -0.01767 0.05992 31 1PY -0.00770 0.01726 0.04788 -0.00602 -0.05926 32 1PZ -0.08268 0.09545 0.05642 0.00923 -0.14421 33 12 C 1S 0.05129 -0.06847 -0.08149 -0.01238 0.23691 34 1PX 0.03391 -0.04004 -0.03089 -0.00859 0.10396 35 1PY 0.02651 -0.03397 -0.03328 -0.01068 0.12778 36 1PZ -0.00666 0.00579 -0.00487 -0.00469 0.04278 37 13 H 1S 0.01070 -0.01630 -0.02647 -0.00403 0.08116 38 14 H 1S 0.02844 -0.03592 -0.03484 -0.00315 0.08556 39 15 H 1S 0.02292 -0.02903 -0.03143 -0.00415 0.08523 40 16 C 1S 0.37637 0.33744 0.05090 0.06472 0.01695 41 1PX -0.04379 -0.01404 0.01558 0.27494 0.03817 42 1PY -0.15245 -0.20500 0.19189 0.11617 0.02784 43 1PZ 0.03829 0.04512 -0.04578 -0.18755 -0.02578 44 17 O 1S 0.43649 0.46573 -0.21093 -0.30431 -0.05096 45 1PX 0.07948 0.09193 -0.02899 0.02780 0.00253 46 1PY 0.21016 0.20360 -0.03962 -0.09131 -0.01217 47 1PZ -0.07976 -0.07905 0.01958 -0.00610 0.00063 48 18 O 1S 0.17178 0.18510 0.08470 0.75292 0.11275 49 1PX -0.08101 -0.06629 -0.04514 -0.06531 -0.01193 50 1PY -0.06245 -0.07985 0.03427 -0.14969 -0.01965 51 1PZ 0.05484 0.05146 0.02047 0.04985 0.00897 52 19 C 1S 0.06049 0.07701 -0.01628 0.24965 0.03488 53 1PX -0.03828 -0.04160 -0.00228 -0.09303 -0.01348 54 1PY 0.02305 0.02845 0.00609 0.13562 0.01982 55 1PZ 0.02416 0.02713 -0.00034 0.05420 0.00793 56 20 H 1S 0.01315 0.01914 -0.00630 0.08631 0.01200 57 21 H 1S 0.03194 0.03877 -0.00939 0.09063 0.01255 58 22 H 1S 0.02700 0.03265 -0.00708 0.08999 0.01240 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88967 -0.87806 -0.77856 1 1 C 1S 0.12008 0.21201 -0.21766 -0.28076 0.14099 2 1PX 0.04151 -0.10464 0.09421 -0.05800 0.02294 3 1PY -0.04569 0.06547 -0.12836 0.00621 0.08868 4 1PZ 0.03294 -0.04100 0.12234 -0.02172 -0.14665 5 2 H 1S 0.06153 0.06838 -0.09876 -0.15407 0.11677 6 3 C 1S -0.05944 0.26008 -0.33590 0.04054 0.17571 7 1PX 0.08430 0.08817 -0.08579 -0.18429 0.05611 8 1PY 0.02940 0.01224 -0.06173 -0.06212 0.08571 9 1PZ -0.01058 0.01906 0.04089 0.01909 -0.13406 10 4 H 1S -0.03566 0.09738 -0.16860 0.03964 0.14536 11 5 C 1S 0.20588 -0.12711 0.36357 -0.17325 -0.19215 12 1PX 0.13475 -0.05629 -0.00895 -0.15312 0.15233 13 1PY -0.05278 0.16649 -0.13480 -0.03446 -0.14661 14 1PZ -0.01398 -0.03124 0.09296 0.00475 -0.12403 15 6 C 1S -0.26331 -0.06145 0.11821 0.36094 -0.15513 16 1PX 0.14014 0.08795 0.04264 -0.12416 -0.12470 17 1PY 0.05425 0.14693 -0.12805 -0.02828 -0.08022 18 1PZ 0.04377 -0.03057 0.10447 -0.05006 -0.17804 19 7 H 1S 0.08725 -0.05761 0.19117 -0.09131 -0.15821 20 8 H 1S -0.12857 -0.04208 0.05994 0.16681 -0.12306 21 9 C 1S -0.27042 -0.19363 0.03310 0.15658 0.21499 22 1PX 0.00655 0.01993 0.07374 0.13510 -0.04057 23 1PY -0.12642 -0.04667 0.02375 0.17414 0.02748 24 1PZ -0.15758 -0.12137 0.02921 0.05424 0.04599 25 10 O 1S 0.12996 0.08269 -0.03078 -0.14069 -0.21212 26 1PX -0.00510 -0.00074 0.02122 0.02905 -0.04797 27 1PY -0.04769 -0.02304 0.00227 0.06367 0.05686 28 1PZ -0.05044 -0.04560 0.01597 0.04059 0.12437 29 11 O 1S 0.00260 -0.02520 -0.10121 -0.26466 -0.17568 30 1PX -0.23931 -0.20472 -0.02917 -0.05868 0.15197 31 1PY -0.22032 -0.17559 -0.04509 -0.06074 0.06144 32 1PZ 0.00054 0.00238 0.00611 -0.01463 -0.11679 33 12 C 1S 0.37268 0.33295 0.16589 0.40960 0.11010 34 1PX 0.00368 -0.00657 -0.02705 -0.08110 -0.03735 35 1PY 0.02723 0.01446 -0.03589 -0.09769 -0.09760 36 1PZ 0.02959 0.02228 -0.00714 -0.03244 -0.08744 37 13 H 1S 0.17258 0.15753 0.08460 0.21133 0.03928 38 14 H 1S 0.15260 0.13896 0.07872 0.20379 0.09571 39 15 H 1S 0.15546 0.14067 0.08309 0.20486 0.08084 40 16 C 1S 0.22285 -0.24204 0.13702 -0.06411 0.25784 41 1PX 0.03349 -0.04374 -0.13193 0.03954 0.07041 42 1PY 0.15860 -0.17096 0.17825 -0.07401 0.03794 43 1PZ -0.01485 0.03307 0.08482 -0.04647 -0.06913 44 17 O 1S -0.09976 0.15128 -0.16766 0.03960 -0.22340 45 1PX 0.00624 -0.00167 -0.03307 -0.00016 0.08837 46 1PY 0.05678 -0.06235 0.07284 -0.02884 0.12233 47 1PZ -0.00125 0.00404 0.02116 -0.01121 -0.08362 48 18 O 1S -0.00123 -0.05612 -0.21034 0.14149 -0.25622 49 1PX -0.19157 0.22137 0.07413 -0.02845 -0.24251 50 1PY 0.15509 -0.16578 -0.07293 0.02416 -0.01040 51 1PZ 0.11998 -0.13775 -0.03999 0.01039 0.14476 52 19 C 1S -0.31800 0.38158 0.38509 -0.20826 0.15772 53 1PX -0.00192 0.01334 0.06028 -0.03891 0.03070 54 1PY -0.03343 0.02194 -0.07375 0.05538 -0.19905 55 1PZ 0.00264 -0.00899 -0.03421 0.02037 -0.01462 56 20 H 1S -0.14775 0.18099 0.19725 -0.10796 0.05647 57 21 H 1S -0.13038 0.16079 0.18543 -0.10576 0.13530 58 22 H 1S -0.13274 0.16304 0.18690 -0.10433 0.12312 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69368 -0.67122 -0.64962 -0.63229 1 1 C 1S 0.33100 -0.19061 0.02846 0.15442 0.05053 2 1PX 0.20217 -0.15930 0.03271 0.31226 -0.03637 3 1PY -0.00621 0.03546 -0.03593 0.20011 0.08753 4 1PZ 0.04486 -0.02344 -0.12140 -0.10009 -0.09294 5 2 H 1S 0.25568 -0.16869 0.04287 0.32103 0.03811 6 3 C 1S -0.27980 0.29002 -0.00094 0.02026 -0.02105 7 1PX 0.22206 -0.12615 0.04033 -0.07256 0.13180 8 1PY -0.02269 0.18832 -0.05873 0.18397 0.02479 9 1PZ 0.03349 -0.15945 -0.11811 -0.12851 0.02885 10 4 H 1S -0.21705 0.31364 0.00765 0.15718 -0.05551 11 5 C 1S 0.08786 0.16221 -0.02180 -0.04377 -0.08587 12 1PX 0.07318 0.07212 0.00155 0.14517 -0.16072 13 1PY 0.15603 -0.15560 -0.21464 -0.10317 -0.11005 14 1PZ -0.01377 0.20739 -0.19699 0.19095 -0.09501 15 6 C 1S -0.12692 -0.19097 -0.05369 0.09690 0.04857 16 1PX -0.01835 0.05951 0.06155 -0.32055 0.03052 17 1PY -0.18238 0.06031 -0.24183 -0.03471 -0.02758 18 1PZ 0.03556 -0.03436 -0.26269 0.11336 0.17603 19 7 H 1S 0.06149 0.18364 -0.15894 0.10594 -0.13538 20 8 H 1S -0.07223 -0.11068 -0.21949 0.21710 0.09365 21 9 C 1S 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28 29 30 O O O O O Eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42028 -0.41794 1 1 C 1S -0.02567 0.03559 -0.06035 0.00397 0.00403 2 1PX 0.13182 -0.20105 0.16816 0.03118 -0.01873 3 1PY 0.00871 0.00015 0.29766 0.14224 -0.10191 4 1PZ -0.02929 0.07340 -0.21296 0.25580 -0.14511 5 2 H 1S 0.09171 -0.13664 0.21977 0.01700 -0.01419 6 3 C 1S -0.01261 0.04072 0.05764 -0.02230 0.00905 7 1PX -0.09770 0.12643 -0.10895 -0.07998 0.04993 8 1PY -0.01165 -0.08180 -0.30021 0.21360 -0.12586 9 1PZ -0.10210 0.14641 0.22093 0.16661 -0.12507 10 4 H 1S 0.07453 -0.13817 -0.18706 0.04998 -0.01897 11 5 C 1S 0.02700 -0.06543 -0.06899 -0.03890 0.02877 12 1PX -0.26538 0.39471 -0.13168 -0.13232 0.08217 13 1PY 0.09288 0.06189 -0.22176 0.12553 -0.06998 14 1PZ 0.05602 0.15654 0.33920 -0.06975 0.01260 15 6 C 1S 0.04983 -0.04297 0.07690 -0.03208 0.03469 16 1PX 0.23792 -0.37782 0.20390 0.13574 -0.08534 17 1PY -0.18204 0.08065 0.20961 -0.00902 -0.03874 18 1PZ -0.10018 -0.18654 -0.32517 0.05442 -0.03912 19 7 H 1S 0.03736 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0.84714 Gross orbital populations: 1 1 1 C 1S 1.12430 2 1PX 1.04056 3 1PY 0.96886 4 1PZ 0.97279 5 2 H 1S 0.82799 6 3 C 1S 1.12382 7 1PX 1.00114 8 1PY 1.00548 9 1PZ 1.01411 10 4 H 1S 0.82955 11 5 C 1S 1.11482 12 1PX 0.98800 13 1PY 1.00175 14 1PZ 1.11026 15 6 C 1S 1.11600 16 1PX 0.99409 17 1PY 1.01671 18 1PZ 1.08284 19 7 H 1S 0.81520 20 8 H 1S 0.81194 21 9 C 1S 1.09627 22 1PX 0.74525 23 1PY 0.76734 24 1PZ 0.77186 25 10 O 1S 1.85042 26 1PX 1.70647 27 1PY 1.59522 28 1PZ 1.33761 29 11 O 1S 1.84968 30 1PX 1.46939 31 1PY 1.53084 32 1PZ 1.58148 33 12 C 1S 1.10545 34 1PX 1.01729 35 1PY 0.93134 36 1PZ 1.12309 37 13 H 1S 0.84415 38 14 H 1S 0.84901 39 15 H 1S 0.84780 40 16 C 1S 1.09581 41 1PX 0.74261 42 1PY 0.84762 43 1PZ 0.69551 44 17 O 1S 1.85122 45 1PX 1.68212 46 1PY 1.40358 47 1PZ 1.56457 48 18 O 1S 1.84913 49 1PX 1.45911 50 1PY 1.43182 51 1PZ 1.67921 52 19 C 1S 1.10600 53 1PX 1.04903 54 1PY 0.90030 55 1PZ 1.12275 56 20 H 1S 0.84325 57 21 H 1S 0.84904 58 22 H 1S 0.84714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106515 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.827990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144552 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.214832 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209635 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 4.177177 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844148 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847797 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.381550 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501497 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.419263 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.178076 0.000000 0.000000 0.000000 20 H 0.000000 0.843250 0.000000 0.000000 21 H 0.000000 0.000000 0.849036 0.000000 22 H 0.000000 0.000000 0.000000 0.847135 Mulliken charges: 1 1 C -0.106515 2 H 0.172010 3 C -0.144552 4 H 0.170449 5 C -0.214832 6 C -0.209635 7 H 0.184797 8 H 0.188059 9 C 0.619272 10 O -0.489718 11 O -0.431397 12 C -0.177177 13 H 0.155852 14 H 0.150992 15 H 0.152203 16 C 0.618450 17 O -0.501497 18 O -0.419263 19 C -0.178076 20 H 0.156750 21 H 0.150964 22 H 0.152865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065494 3 C 0.025897 5 C -0.030035 6 C -0.021576 9 C 0.619272 10 O -0.489718 11 O -0.431397 12 C 0.281870 16 C 0.618450 17 O -0.501497 18 O -0.419263 19 C 0.282503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4152 Y= 1.5397 Z= 0.7283 Tot= 1.7531 N-N= 4.271520062850D+02 E-N=-7.697071504245D+02 KE=-3.966349184806D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189362 -1.007572 2 O -1.182082 -0.976354 3 O -1.147612 -1.100915 4 O -1.124957 -0.926400 5 O -1.122609 -0.920166 6 O -0.983286 -0.923994 7 O -0.968436 -0.911285 8 O -0.889666 -0.875048 9 O -0.878060 -0.863707 10 O -0.778558 -0.706917 11 O -0.768033 -0.716674 12 O -0.693679 -0.642490 13 O -0.671223 -0.578357 14 O -0.649619 -0.597777 15 O -0.632289 -0.517999 16 O -0.617684 -0.493044 17 O -0.610951 -0.511661 18 O -0.596174 -0.526614 19 O -0.582025 -0.513191 20 O -0.545077 -0.502765 21 O -0.543393 -0.487673 22 O -0.528673 -0.466664 23 O -0.519492 -0.461339 24 O -0.509859 -0.448005 25 O -0.485508 -0.410585 26 O -0.479260 -0.405402 27 O -0.474127 -0.406021 28 O -0.456116 -0.428180 29 O -0.420284 -0.304265 30 O -0.417943 -0.288131 31 O -0.416449 -0.284450 32 O -0.404219 -0.265945 33 O -0.387105 -0.362153 34 V 0.010631 -0.284095 35 V 0.012800 -0.229315 36 V 0.023628 -0.210835 37 V 0.040041 -0.204166 38 V 0.046390 -0.201485 39 V 0.083681 -0.222167 40 V 0.092899 -0.215346 41 V 0.104108 -0.193419 42 V 0.110922 -0.178092 43 V 0.123301 -0.155374 44 V 0.127436 -0.112421 45 V 0.136268 -0.162990 46 V 0.160373 -0.127590 47 V 0.167549 -0.076889 48 V 0.178779 -0.246793 49 V 0.185522 -0.242409 50 V 0.190877 -0.230687 51 V 0.192057 -0.249790 52 V 0.193211 -0.231157 53 V 0.194353 -0.248868 54 V 0.195774 -0.224618 55 V 0.207633 -0.269282 56 V 0.208783 -0.248193 57 V 0.209985 -0.266874 58 V 0.210859 -0.230147 Total kinetic energy from orbitals=-3.966349184806D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H10O4|JH6415|09-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,-0.7973007134,-0.006047999 1,-0.0696651674|H,0.1946445789,0.0866534328,-0.4461834458|C,-2.0130059 375,0.4858281987,-0.3543075203|H,-2.4357792876,1.161435441,-1.05934785 51|C,-1.2860304114,-0.8694560053,1.0920934558|C,-2.7197429323,-0.29924 24207,0.7505619498|H,-0.9218841588,-0.5344559059,2.0887396757|H,-3.138 1156203,0.3251967117,1.5696151136|C,-3.7501833641,-1.2852262526,0.2629 71506|O,-3.7601578222,-1.9763229005,-0.7246935081|O,-4.7966095456,-1.2 59797071,1.1572425165|C,-5.8880719914,-2.1888891109,0.9149451618|H,-6. 6634243526,-1.8335648001,1.6011000661|H,-6.2065085918,-2.136287836,-0. 1312426957|H,-5.5480174134,-3.1984738464,1.1691235428|C,-1.0888100838, -2.3581186784,0.9955562584|O,-1.6874594262,-3.2274884828,1.5819038645| O,-0.031392766,-2.6253084346,0.1607925937|C,0.285920098,-4.0286605992, -0.0552814502|H,1.2429507219,-3.9770572447,-0.5843126261|H,0.370574526 5,-4.5501573661,0.9034797432|H,-0.5004456068,-4.4745759696,-0.67351917 9||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2071249|RMSD=8.819e-009|RM SF=1.289e-006|Dipole=0.3348682,0.5789849,0.1683917|PG=C01 [X(C8H10O4)] ||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:56:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7973007134,-0.0060479991,-0.0696651674 H,0,0.1946445789,0.0866534328,-0.4461834458 C,0,-2.0130059375,0.4858281987,-0.3543075203 H,0,-2.4357792876,1.161435441,-1.0593478551 C,0,-1.2860304114,-0.8694560053,1.0920934558 C,0,-2.7197429323,-0.2992424207,0.7505619498 H,0,-0.9218841588,-0.5344559059,2.0887396757 H,0,-3.1381156203,0.3251967117,1.5696151136 C,0,-3.7501833641,-1.2852262526,0.262971506 O,0,-3.7601578222,-1.9763229005,-0.7246935081 O,0,-4.7966095456,-1.259797071,1.1572425165 C,0,-5.8880719914,-2.1888891109,0.9149451618 H,0,-6.6634243526,-1.8335648001,1.6011000661 H,0,-6.2065085918,-2.136287836,-0.1312426957 H,0,-5.5480174134,-3.1984738464,1.1691235428 C,0,-1.0888100838,-2.3581186784,0.9955562584 O,0,-1.6874594262,-3.2274884828,1.5819038645 O,0,-0.031392766,-2.6253084346,0.1607925937 C,0,0.285920098,-4.0286605992,-0.0552814502 H,0,1.2429507219,-3.9770572447,-0.5843126261 H,0,0.3705745265,-4.5501573661,0.9034797432 H,0,-0.5004456068,-4.4745759696,-0.673519179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.065 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5277 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0641 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.5286 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5803 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1127 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5048 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1117 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5072 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2055 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3767 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4537 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2075 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.3734 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4549 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 137.4632 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.0225 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 94.5103 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 137.1541 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 94.4325 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 128.4123 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 85.5242 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.9713 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 117.9298 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 112.4482 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 117.5167 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.2048 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 85.5303 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 114.7122 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 114.7238 calculate D2E/DX2 analytically ! ! A16 A(5,6,8) 112.6368 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 117.0088 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.3963 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 130.2211 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.3031 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 122.4452 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.7831 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 102.7019 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 110.3004 calculate D2E/DX2 analytically ! ! A25 A(11,12,15) 108.5027 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 112.1706 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 111.9424 calculate D2E/DX2 analytically ! ! A28 A(14,12,15) 110.8769 calculate D2E/DX2 analytically ! ! A29 A(5,16,17) 128.0357 calculate D2E/DX2 analytically ! ! A30 A(5,16,18) 109.4118 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 122.4648 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 116.476 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 102.5309 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.2611 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 108.661 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.2158 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 111.9686 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.8529 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.771 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 178.8459 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9627 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) -0.4204 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -178.9637 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 68.432 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -60.081 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.4066 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -112.1977 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 119.2893 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,5) 0.4064 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 113.2992 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) -117.3354 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,5) -179.9261 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) -67.0333 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) 62.3321 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,3) -0.357 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,8) -115.3013 calculate D2E/DX2 analytically ! ! D19 D(1,5,6,9) 115.176 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,3) 113.7595 calculate D2E/DX2 analytically ! ! D21 D(7,5,6,8) -1.1849 calculate D2E/DX2 analytically ! ! D22 D(7,5,6,9) -130.7076 calculate D2E/DX2 analytically ! ! D23 D(16,5,6,3) -119.63 calculate D2E/DX2 analytically ! ! D24 D(16,5,6,8) 125.4257 calculate D2E/DX2 analytically ! ! D25 D(16,5,6,9) -4.097 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) -158.2126 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) 25.1652 calculate D2E/DX2 analytically ! ! D28 D(6,5,16,17) -58.0421 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,18) 125.3356 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,17) 70.6081 calculate D2E/DX2 analytically ! ! D31 D(7,5,16,18) -106.0142 calculate D2E/DX2 analytically ! ! D32 D(3,6,9,10) 35.5896 calculate D2E/DX2 analytically ! ! D33 D(3,6,9,11) -142.3952 calculate D2E/DX2 analytically ! ! D34 D(5,6,9,10) -62.3658 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,11) 119.6495 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,10) 167.0605 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,11) -10.9242 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,12) -177.213 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) 4.6103 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,13) -168.1984 calculate D2E/DX2 analytically ! ! D41 D(9,11,12,14) -48.474 calculate D2E/DX2 analytically ! ! D42 D(9,11,12,15) 73.1583 calculate D2E/DX2 analytically ! ! D43 D(5,16,18,19) -179.314 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) 3.839 calculate D2E/DX2 analytically ! ! D45 D(16,18,19,20) -170.1327 calculate D2E/DX2 analytically ! ! D46 D(16,18,19,21) -50.4686 calculate D2E/DX2 analytically ! ! D47 D(16,18,19,22) 71.2111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797301 -0.006048 -0.069665 2 1 0 0.194645 0.086653 -0.446183 3 6 0 -2.013006 0.485828 -0.354308 4 1 0 -2.435779 1.161435 -1.059348 5 6 0 -1.286030 -0.869456 1.092093 6 6 0 -2.719743 -0.299242 0.750562 7 1 0 -0.921884 -0.534456 2.088740 8 1 0 -3.138116 0.325197 1.569615 9 6 0 -3.750183 -1.285226 0.262972 10 8 0 -3.760158 -1.976323 -0.724694 11 8 0 -4.796610 -1.259797 1.157243 12 6 0 -5.888072 -2.188889 0.914945 13 1 0 -6.663424 -1.833565 1.601100 14 1 0 -6.206509 -2.136288 -0.131243 15 1 0 -5.548017 -3.198474 1.169124 16 6 0 -1.088810 -2.358119 0.995556 17 8 0 -1.687459 -3.227488 1.581904 18 8 0 -0.031393 -2.625308 0.160793 19 6 0 0.285920 -4.028661 -0.055281 20 1 0 1.242951 -3.977057 -0.584313 21 1 0 0.370575 -4.550157 0.903480 22 1 0 -0.500446 -4.474576 -0.673519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065042 0.000000 3 C 1.341977 2.245329 0.000000 4 H 2.242120 2.906933 1.064079 0.000000 5 C 1.527748 2.339410 2.111247 3.174136 0.000000 6 C 2.110573 3.174078 1.528578 2.343072 1.580291 7 H 2.225634 2.838705 2.863565 3.883089 1.112713 8 H 2.876869 3.902261 2.234536 2.846756 2.255092 9 C 3.235191 4.236345 2.556453 3.076092 2.632937 10 O 3.617951 4.469217 3.041696 3.422207 3.263001 11 O 4.367111 5.412626 3.616689 4.043409 3.532814 12 C 5.625851 6.635526 4.876603 5.200080 4.790728 13 H 6.367313 7.410244 5.552440 5.824173 5.486799 14 H 5.813884 6.783466 4.950830 5.094581 5.226138 15 H 5.856235 6.810246 5.328342 5.801803 4.857447 16 C 2.598444 3.114929 3.280900 4.292344 1.504770 17 O 3.727967 4.317290 4.200430 5.176760 2.441593 18 O 2.738659 2.788234 3.724418 4.648575 2.350416 19 C 4.165932 4.134845 5.074947 5.945830 3.710535 20 H 4.494041 4.199020 5.529150 6.337414 4.343186 21 H 4.791646 4.832448 5.711798 6.659625 4.040727 22 H 4.518905 4.619485 5.195704 5.971516 4.090406 6 7 8 9 10 6 C 0.000000 7 H 2.253518 0.000000 8 H 1.111669 2.433141 0.000000 9 C 1.507221 3.449110 2.162269 0.000000 10 O 2.464029 4.248551 3.308743 1.205486 0.000000 11 O 2.324098 4.050593 2.330849 1.376726 2.264801 12 C 3.692708 5.364510 3.783052 2.410860 2.694739 13 H 4.316270 5.906840 4.133890 3.252420 3.722721 14 H 4.038546 5.951592 4.285657 2.629305 2.522381 15 H 4.071839 5.416991 4.287689 2.777379 2.876915 16 C 2.637979 2.132759 3.424818 2.961534 3.200176 17 O 3.214244 2.845244 3.837464 3.125187 3.343933 18 O 3.603559 2.980205 4.510209 3.954196 3.887024 19 C 4.857155 4.273767 5.772381 4.890588 4.585951 20 H 5.568766 4.866541 6.507114 5.735437 5.390152 21 H 5.257730 4.381912 6.043486 5.296288 5.132107 22 H 4.938289 4.830345 5.918342 4.648630 4.107263 11 12 13 14 15 11 O 0.000000 12 C 1.453689 0.000000 13 H 2.002802 1.094639 0.000000 14 H 2.101487 1.094841 1.816982 0.000000 15 H 2.079236 1.095219 1.814859 1.803553 0.000000 16 C 3.870430 4.802921 5.631888 5.244971 4.541019 17 O 3.703912 4.378204 5.167554 4.954533 3.882671 18 O 5.056167 5.921140 6.832656 6.201329 5.637233 19 C 5.913453 6.514927 7.473649 6.763023 6.018572 20 H 6.847832 7.503120 8.478287 7.686882 7.056768 21 H 6.131122 6.689273 7.572562 7.082050 6.076787 22 H 5.669525 6.064165 7.080335 6.190380 5.522839 16 17 18 19 20 16 C 0.000000 17 O 1.207472 0.000000 18 O 1.373445 2.263788 0.000000 19 C 2.405172 2.686351 1.454913 0.000000 20 H 3.248701 3.720437 2.001589 1.094735 0.000000 21 H 2.635017 2.538743 2.101953 1.094691 1.817419 22 H 2.758872 2.837457 2.082277 1.095185 1.815190 21 22 21 H 0.000000 22 H 1.803140 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072923 2.102969 -0.121865 2 1 0 2.031674 2.494403 -0.370646 3 6 0 -0.205584 2.327680 -0.462195 4 1 0 -0.737509 2.990197 -1.102814 5 6 0 0.742467 0.964022 0.841262 6 6 0 -0.762386 1.220585 0.432713 7 1 0 0.939485 1.204027 1.909771 8 1 0 -1.381753 1.578317 1.283724 9 6 0 -1.470525 0.111837 -0.302769 10 8 0 -1.235598 -0.384537 -1.375904 11 8 0 -2.547598 -0.267135 0.466430 12 6 0 -3.345986 -1.377590 -0.026191 13 1 0 -4.231675 -1.340785 0.616020 14 1 0 -3.594596 -1.227785 -1.081857 15 1 0 -2.777468 -2.303237 0.113345 16 6 0 1.319812 -0.394816 0.550466 17 8 0 0.924434 -1.468976 0.934971 18 8 0 2.465192 -0.254273 -0.194319 19 6 0 3.144757 -1.482449 -0.577135 20 1 0 4.090827 -1.113005 -0.985678 21 1 0 3.293789 -2.122049 0.298679 22 1 0 2.542919 -1.994135 -1.335685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168373 0.6930342 0.5477020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.027531536547 3.974034744768 -0.230291231829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.839307173548 4.713738313402 -0.700419109359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.388498340493 4.398678374871 -0.873422324870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.393690526608 5.650653341936 -2.084015853281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.403058899131 1.821738407539 1.589754625300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -1.440701136159 2.306571020469 0.817709328758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.775369405310 2.275282014467 3.608945074587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.611135077922 2.982587570736 2.425887368538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.778888723501 0.211340976092 -0.572150506680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 -2.334941037674 -0.726669581433 -2.600081643022 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -4.814263423883 -0.504811546738 0.881425283745 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -6.322997141198 -2.603268523724 -0.049494645353 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.996706649071 -2.533717393169 1.164109386498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.792801925858 -2.320177859724 -2.044413012795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.248654118376 -4.352487635889 0.214190939603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 2.494083544261 -0.746094116516 1.040230086069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 1.746926604382 -2.775963084762 1.766838399751 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 4.658538049718 -0.480506857401 -0.367209392885 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 5.942729299370 -2.801423257815 -1.090626737324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 7.730542384249 -2.103275406576 -1.862661069998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 6.224359803146 -4.010090807144 0.564422032430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.805420363482 -3.768369329471 -2.524078501350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1520062850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Reactant Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124889794 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.98D-01 Max=2.77D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.70D-02 Max=1.95D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.00D-03 Max=5.75D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-03 Max=1.21D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=3.75D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=7.11D-06 Max=4.16D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-06 Max=7.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.69D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.21D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.05 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88967 -0.87806 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69368 -0.67122 -0.64962 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58203 -0.54508 Alpha occ. eigenvalues -- -0.54339 -0.52867 -0.51949 -0.50986 -0.48551 Alpha occ. eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42028 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40422 -0.38711 Alpha virt. eigenvalues -- 0.01063 0.01280 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16037 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19435 Alpha virt. eigenvalues -- 0.19577 0.20763 0.20878 0.20998 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14761 -1.12496 -1.12261 1 1 C 1S 0.10433 -0.03399 0.39656 -0.05255 0.01562 2 1PX -0.04840 0.02138 -0.16270 0.04134 -0.00503 3 1PY -0.03584 0.00022 -0.07537 -0.00139 -0.00545 4 1PZ 0.01479 0.00115 0.04736 -0.00496 0.00581 5 2 H 1S 0.02416 -0.00693 0.10298 -0.00674 0.00435 6 3 C 1S 0.11153 -0.05150 0.38453 -0.07746 0.01221 7 1PX 0.01578 0.00083 0.09640 -0.00996 0.00018 8 1PY -0.05173 0.02249 -0.11390 0.02217 -0.00433 9 1PZ 0.03172 -0.00909 0.11347 -0.02480 0.01072 10 4 H 1S 0.02795 -0.01618 0.09667 -0.02099 0.00227 11 5 C 1S 0.18110 0.02173 0.39929 -0.05886 0.02778 12 1PX -0.01550 0.03463 -0.06504 0.06037 -0.00499 13 1PY -0.04650 -0.06727 0.10104 -0.01876 0.00289 14 1PZ -0.03766 0.01507 -0.10264 -0.00876 -0.00303 15 6 C 1S 0.17460 -0.08118 0.37502 -0.10583 0.06955 16 1PX 0.02853 0.02056 0.14839 -0.01969 -0.03887 17 1PY -0.04062 0.02730 0.07005 -0.00387 -0.02141 18 1PZ -0.04654 0.04702 -0.02848 -0.00179 0.01986 19 7 H 1S 0.06111 0.01449 0.13351 -0.02621 0.01151 20 8 H 1S 0.05064 -0.02214 0.12515 -0.04212 0.04759 21 9 C 1S 0.35467 -0.34837 -0.03310 -0.01953 0.09840 22 1PX 0.03134 0.00104 0.08149 0.01309 -0.23064 23 1PY -0.07586 0.10074 0.13242 -0.03046 -0.00750 24 1PZ -0.14321 0.17258 0.10314 -0.07220 0.28147 25 10 O 1S 0.42524 -0.46570 -0.19672 0.09631 -0.33520 26 1PX -0.04377 0.05755 0.04307 -0.00573 -0.03228 27 1PY 0.09222 -0.09353 -0.00572 0.00969 -0.06234 28 1PZ 0.20524 -0.21236 -0.06321 0.01898 -0.05599 29 11 O 1S 0.14012 -0.17020 -0.14535 -0.08121 0.75541 30 1PX 0.06170 -0.05621 0.00878 -0.01767 0.05992 31 1PY -0.00770 0.01726 0.04788 -0.00602 -0.05926 32 1PZ -0.08268 0.09545 0.05642 0.00923 -0.14421 33 12 C 1S 0.05129 -0.06847 -0.08149 -0.01238 0.23691 34 1PX 0.03391 -0.04004 -0.03089 -0.00859 0.10396 35 1PY 0.02651 -0.03397 -0.03328 -0.01068 0.12778 36 1PZ -0.00666 0.00579 -0.00487 -0.00469 0.04278 37 13 H 1S 0.01070 -0.01630 -0.02647 -0.00403 0.08116 38 14 H 1S 0.02844 -0.03592 -0.03484 -0.00315 0.08556 39 15 H 1S 0.02292 -0.02903 -0.03143 -0.00415 0.08523 40 16 C 1S 0.37637 0.33744 0.05090 0.06472 0.01695 41 1PX -0.04379 -0.01404 0.01558 0.27494 0.03817 42 1PY -0.15245 -0.20500 0.19189 0.11617 0.02784 43 1PZ 0.03829 0.04512 -0.04578 -0.18755 -0.02578 44 17 O 1S 0.43649 0.46573 -0.21093 -0.30431 -0.05096 45 1PX 0.07948 0.09193 -0.02899 0.02780 0.00253 46 1PY 0.21016 0.20360 -0.03962 -0.09131 -0.01217 47 1PZ -0.07976 -0.07905 0.01958 -0.00610 0.00063 48 18 O 1S 0.17178 0.18510 0.08470 0.75292 0.11275 49 1PX -0.08101 -0.06629 -0.04514 -0.06531 -0.01193 50 1PY -0.06245 -0.07985 0.03427 -0.14969 -0.01965 51 1PZ 0.05484 0.05146 0.02047 0.04985 0.00897 52 19 C 1S 0.06049 0.07701 -0.01628 0.24965 0.03488 53 1PX -0.03828 -0.04160 -0.00228 -0.09303 -0.01348 54 1PY 0.02305 0.02845 0.00609 0.13562 0.01982 55 1PZ 0.02416 0.02713 -0.00034 0.05420 0.00793 56 20 H 1S 0.01315 0.01914 -0.00630 0.08631 0.01200 57 21 H 1S 0.03194 0.03877 -0.00939 0.09063 0.01255 58 22 H 1S 0.02700 0.03265 -0.00708 0.08999 0.01240 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88967 -0.87806 -0.77856 1 1 C 1S 0.12008 0.21201 -0.21766 -0.28076 0.14099 2 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-0.19061 0.02846 0.15442 0.05053 2 1PX 0.20217 -0.15930 0.03271 0.31226 -0.03637 3 1PY -0.00621 0.03546 -0.03593 0.20011 0.08753 4 1PZ 0.04486 -0.02344 -0.12140 -0.10009 -0.09294 5 2 H 1S 0.25568 -0.16869 0.04287 0.32103 0.03811 6 3 C 1S -0.27980 0.29002 -0.00094 0.02026 -0.02105 7 1PX 0.22206 -0.12615 0.04033 -0.07256 0.13180 8 1PY -0.02269 0.18832 -0.05873 0.18397 0.02479 9 1PZ 0.03349 -0.15945 -0.11811 -0.12851 0.02885 10 4 H 1S -0.21705 0.31364 0.00765 0.15718 -0.05551 11 5 C 1S 0.08786 0.16221 -0.02180 -0.04377 -0.08587 12 1PX 0.07318 0.07212 0.00155 0.14517 -0.16072 13 1PY 0.15603 -0.15560 -0.21464 -0.10317 -0.11005 14 1PZ -0.01377 0.20739 -0.19699 0.19095 -0.09501 15 6 C 1S -0.12692 -0.19097 -0.05369 0.09690 0.04857 16 1PX -0.01835 0.05951 0.06155 -0.32055 0.03052 17 1PY -0.18238 0.06031 -0.24183 -0.03471 -0.02758 18 1PZ 0.03556 -0.03436 -0.26269 0.11336 0.17603 19 7 H 1S 0.06149 0.18364 -0.15894 0.10594 -0.13538 20 8 H 1S -0.07223 -0.11068 -0.21949 0.21710 0.09365 21 9 C 1S 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-0.54508 1 1 C 1S -0.04573 0.02098 -0.01387 -0.04199 -0.00829 2 1PX 0.01763 -0.00322 -0.20292 -0.13791 -0.05894 3 1PY -0.09808 -0.06081 -0.10929 -0.06932 0.14765 4 1PZ -0.01152 0.02141 -0.03646 0.06216 -0.17616 5 2 H 1S -0.03181 -0.00920 -0.15105 -0.13882 0.02343 6 3 C 1S 0.03579 -0.05417 -0.02134 0.04132 -0.00050 7 1PX -0.08313 0.00668 0.14936 0.04786 0.17883 8 1PY 0.00582 -0.12277 -0.19281 0.04930 0.14059 9 1PZ -0.06007 0.08529 0.08424 -0.10600 -0.12186 10 4 H 1S 0.07304 -0.11498 -0.17762 0.07098 0.04963 11 5 C 1S 0.02186 -0.02044 -0.07278 0.14500 0.02398 12 1PX 0.06545 0.02921 -0.01252 0.04578 -0.23865 13 1PY -0.09578 -0.01022 -0.06825 0.11159 -0.18621 14 1PZ -0.16834 -0.10256 -0.22549 0.12069 0.02522 15 6 C 1S 0.00050 0.00313 -0.02116 -0.17524 0.03706 16 1PX -0.03211 -0.01445 0.08466 0.07162 0.10266 17 1PY 0.01675 0.10342 -0.04618 -0.19024 -0.23256 18 1PZ -0.01545 -0.07574 -0.15512 -0.15840 0.20560 19 7 H 1S -0.10192 -0.07511 -0.19759 0.17199 -0.02780 20 8 H 1S 0.01189 -0.01106 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-- -0.54339 -0.52867 -0.51949 -0.50986 -0.48551 1 1 C 1S 0.00918 0.00953 -0.00991 0.01200 0.00247 2 1PX 0.28123 -0.15372 0.09640 0.17531 -0.01852 3 1PY -0.14973 0.11848 -0.08141 -0.15725 -0.05405 4 1PZ 0.04236 -0.16380 0.12212 0.09061 -0.07557 5 2 H 1S 0.13916 -0.03653 0.01766 0.06672 -0.01844 6 3 C 1S -0.00703 -0.00198 0.00896 0.01103 -0.01676 7 1PX -0.29061 0.23310 -0.15737 -0.25029 0.06112 8 1PY -0.06672 -0.07856 0.00216 -0.08496 0.06250 9 1PZ -0.11935 0.02726 -0.04553 0.05570 -0.14637 10 4 H 1S 0.12431 -0.13660 0.08546 0.03677 0.06644 11 5 C 1S 0.08154 -0.05937 0.01586 -0.02338 0.07457 12 1PX 0.07954 -0.03955 0.02754 0.12174 -0.04998 13 1PY -0.01832 -0.13942 0.22155 -0.03394 -0.10321 14 1PZ -0.14711 0.10876 0.05112 -0.27123 -0.12380 15 6 C 1S 0.05701 0.03600 -0.00294 0.03945 0.03914 16 1PX 0.01429 -0.02451 0.04917 -0.00730 0.00659 17 1PY -0.03964 -0.11815 -0.07816 0.22410 -0.17119 18 1PZ -0.23189 -0.04793 -0.15395 -0.03707 0.09350 19 7 H 1S -0.04994 0.01828 0.08429 -0.19644 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28 29 30 O O O O O Eigenvalues -- -0.47926 -0.47413 -0.45612 -0.42028 -0.41794 1 1 C 1S -0.02567 0.03559 -0.06035 0.00397 0.00403 2 1PX 0.13182 -0.20105 0.16816 0.03118 -0.01873 3 1PY 0.00871 0.00015 0.29766 0.14224 -0.10191 4 1PZ -0.02929 0.07340 -0.21296 0.25580 -0.14511 5 2 H 1S 0.09171 -0.13664 0.21977 0.01700 -0.01419 6 3 C 1S -0.01261 0.04072 0.05764 -0.02230 0.00905 7 1PX -0.09770 0.12643 -0.10895 -0.07998 0.04993 8 1PY -0.01165 -0.08180 -0.30021 0.21360 -0.12586 9 1PZ -0.10210 0.14641 0.22093 0.16661 -0.12507 10 4 H 1S 0.07453 -0.13817 -0.18706 0.04998 -0.01897 11 5 C 1S 0.02700 -0.06543 -0.06899 -0.03890 0.02877 12 1PX -0.26538 0.39471 -0.13168 -0.13232 0.08217 13 1PY 0.09288 0.06189 -0.22176 0.12553 -0.06998 14 1PZ 0.05602 0.15654 0.33920 -0.06975 0.01260 15 6 C 1S 0.04983 -0.04297 0.07690 -0.03208 0.03469 16 1PX 0.23792 -0.37782 0.20390 0.13574 -0.08534 17 1PY -0.18204 0.08065 0.20961 -0.00902 -0.03874 18 1PZ -0.10018 -0.18654 -0.32517 0.05442 -0.03912 19 7 H 1S 0.03736 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0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844148 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847797 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.381550 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501497 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.419263 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.178076 0.000000 0.000000 0.000000 20 H 0.000000 0.843250 0.000000 0.000000 21 H 0.000000 0.000000 0.849036 0.000000 22 H 0.000000 0.000000 0.000000 0.847135 Mulliken charges: 1 1 C -0.106515 2 H 0.172010 3 C -0.144552 4 H 0.170449 5 C -0.214832 6 C -0.209635 7 H 0.184797 8 H 0.188059 9 C 0.619272 10 O -0.489718 11 O -0.431397 12 C -0.177177 13 H 0.155852 14 H 0.150992 15 H 0.152203 16 C 0.618450 17 O -0.501497 18 O -0.419263 19 C -0.178076 20 H 0.156750 21 H 0.150964 22 H 0.152865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065494 3 C 0.025897 5 C -0.030035 6 C -0.021576 9 C 0.619272 10 O -0.489718 11 O -0.431397 12 C 0.281870 16 C 0.618450 17 O -0.501497 18 O -0.419263 19 C 0.282503 APT charges: 1 1 C -0.095967 2 H 0.204983 3 C -0.161105 4 H 0.206437 5 C -0.351326 6 C -0.341041 7 H 0.172049 8 H 0.179046 9 C 1.380767 10 O -0.779762 11 O -0.833816 12 C -0.116265 13 H 0.155725 14 H 0.147453 15 H 0.142265 16 C 1.359484 17 O -0.795618 18 O -0.808774 19 C -0.108945 20 H 0.156127 21 H 0.147218 22 H 0.141080 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109016 3 C 0.045333 5 C -0.179277 6 C -0.161996 9 C 1.380767 10 O -0.779762 11 O -0.833816 12 C 0.329178 16 C 1.359484 17 O -0.795618 18 O -0.808774 19 C 0.335480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4152 Y= 1.5397 Z= 0.7283 Tot= 1.7531 N-N= 4.271520062850D+02 E-N=-7.697071504258D+02 KE=-3.966349185003D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189362 -1.007572 2 O -1.182082 -0.976354 3 O -1.147612 -1.100915 4 O -1.124957 -0.926400 5 O -1.122609 -0.920166 6 O -0.983286 -0.923994 7 O -0.968436 -0.911285 8 O -0.889666 -0.875048 9 O -0.878060 -0.863707 10 O -0.778558 -0.706917 11 O -0.768033 -0.716674 12 O -0.693679 -0.642490 13 O -0.671223 -0.578357 14 O -0.649619 -0.597777 15 O -0.632289 -0.517999 16 O -0.617684 -0.493044 17 O -0.610951 -0.511661 18 O -0.596174 -0.526614 19 O -0.582025 -0.513191 20 O -0.545077 -0.502765 21 O -0.543393 -0.487673 22 O -0.528673 -0.466664 23 O -0.519492 -0.461339 24 O -0.509859 -0.448005 25 O -0.485508 -0.410585 26 O -0.479260 -0.405402 27 O -0.474127 -0.406021 28 O -0.456116 -0.428180 29 O -0.420284 -0.304265 30 O -0.417943 -0.288131 31 O -0.416449 -0.284450 32 O -0.404219 -0.265945 33 O -0.387105 -0.362153 34 V 0.010631 -0.284095 35 V 0.012800 -0.229315 36 V 0.023628 -0.210835 37 V 0.040041 -0.204166 38 V 0.046390 -0.201485 39 V 0.083681 -0.222167 40 V 0.092899 -0.215346 41 V 0.104108 -0.193419 42 V 0.110922 -0.178092 43 V 0.123301 -0.155374 44 V 0.127436 -0.112421 45 V 0.136268 -0.162990 46 V 0.160373 -0.127590 47 V 0.167549 -0.076889 48 V 0.178779 -0.246793 49 V 0.185522 -0.242409 50 V 0.190877 -0.230687 51 V 0.192057 -0.249790 52 V 0.193211 -0.231157 53 V 0.194353 -0.248868 54 V 0.195774 -0.224618 55 V 0.207633 -0.269282 56 V 0.208783 -0.248193 57 V 0.209985 -0.266874 58 V 0.210859 -0.230148 Total kinetic energy from orbitals=-3.966349185003D+01 Exact polarizability: 95.697 4.807 71.904 -10.489 -2.755 60.539 Approx polarizability: 66.744 5.877 52.404 -11.995 -2.109 49.259 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8950 -0.5589 -0.2492 -0.0113 0.1177 0.4397 Low frequencies --- 16.9996 34.3565 40.4682 Diagonal vibrational polarizability: 186.0092497 73.2055097 243.4321973 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 -- 16.9995 34.3565 40.4682 Red. masses -- 6.4762 4.9684 1.0394 Frc consts -- 0.0011 0.0035 0.0010 IR Inten -- 4.3423 0.8897 0.1024 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.05 0.03 0.06 0.00 0.00 0.00 2 1 0.03 -0.05 -0.06 0.07 0.01 0.11 0.00 0.00 -0.01 3 6 0.02 0.03 -0.04 0.07 0.05 -0.02 0.00 0.00 -0.01 4 1 0.04 0.05 -0.04 0.12 0.05 -0.06 0.00 -0.01 -0.01 5 6 -0.01 -0.01 -0.06 -0.03 0.04 0.05 0.00 0.00 0.00 6 6 -0.01 0.04 -0.04 0.00 0.07 -0.04 0.00 0.00 0.00 7 1 0.01 -0.02 -0.06 -0.08 0.04 0.06 0.00 0.01 0.00 8 1 0.02 0.06 -0.03 -0.05 0.09 -0.08 0.00 0.01 -0.01 9 6 -0.05 0.07 -0.03 0.04 0.05 -0.06 0.00 0.00 0.00 10 8 -0.20 0.20 -0.12 0.01 0.13 -0.10 0.01 -0.01 0.01 11 8 0.10 -0.08 0.11 0.13 -0.09 0.00 0.00 0.00 0.00 12 6 0.12 -0.12 0.16 0.23 -0.18 0.02 0.00 0.00 0.01 13 1 0.21 -0.23 0.28 0.23 -0.25 0.01 -0.01 0.01 -0.01 14 1 -0.04 -0.07 0.20 0.22 -0.23 0.01 0.02 -0.02 0.00 15 1 0.22 -0.08 0.02 0.32 -0.12 0.05 0.00 0.00 0.03 16 6 -0.05 -0.02 -0.07 -0.06 0.02 0.07 0.00 0.00 0.01 17 8 -0.18 -0.04 -0.26 -0.04 0.05 0.18 0.00 0.01 0.02 18 8 0.10 -0.02 0.16 -0.15 -0.05 -0.06 0.00 0.00 0.00 19 6 0.12 -0.02 0.20 -0.23 -0.08 -0.09 -0.02 0.00 -0.03 20 1 0.21 -0.03 0.39 -0.26 -0.13 -0.20 0.22 -0.04 0.48 21 1 -0.06 -0.08 0.18 -0.16 -0.06 -0.08 -0.50 -0.29 -0.16 22 1 0.24 0.05 0.06 -0.33 -0.09 -0.01 0.22 0.34 -0.44 4 5 6 A A A Frequencies -- 45.1343 90.1004 94.7830 Red. masses -- 1.0349 4.8863 5.0229 Frc consts -- 0.0012 0.0234 0.0266 IR Inten -- 0.0808 0.2973 0.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.10 0.07 -0.13 -0.08 -0.01 -0.13 2 1 0.00 0.00 0.01 -0.14 0.08 -0.29 -0.11 -0.02 -0.28 3 6 0.00 0.00 0.01 -0.16 0.09 0.10 -0.13 0.02 0.08 4 1 0.00 0.01 0.01 -0.27 0.11 0.23 -0.22 0.06 0.19 5 6 0.00 0.00 0.00 0.07 0.08 -0.07 0.05 0.00 -0.08 6 6 0.00 0.00 0.00 0.00 0.03 0.13 0.00 -0.04 0.09 7 1 0.00 -0.01 0.00 0.21 0.12 -0.11 0.15 0.07 -0.11 8 1 0.00 0.00 0.00 0.05 -0.08 0.20 0.07 -0.13 0.17 9 6 0.00 0.00 0.00 0.06 0.00 0.10 -0.04 0.03 0.02 10 8 0.00 0.01 -0.01 0.20 -0.03 0.14 -0.13 0.21 -0.09 11 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.04 -0.11 0.05 12 6 0.01 -0.01 0.02 0.11 -0.06 -0.09 -0.06 0.04 -0.14 13 1 -0.25 0.33 -0.35 0.07 -0.15 -0.14 -0.13 0.11 -0.24 14 1 0.46 -0.34 -0.13 0.15 -0.05 -0.10 0.08 0.15 -0.15 15 1 -0.18 -0.05 0.57 0.18 -0.01 -0.09 -0.20 -0.04 -0.14 16 6 0.00 0.00 -0.01 -0.01 0.05 -0.08 0.07 -0.01 0.00 17 8 -0.01 -0.01 -0.02 -0.15 0.08 -0.12 0.16 0.03 0.20 18 8 0.00 0.00 0.00 0.06 -0.08 0.01 0.00 -0.07 -0.12 19 6 0.01 0.00 0.00 -0.09 -0.17 0.04 0.09 -0.10 0.12 20 1 0.00 0.01 -0.02 -0.05 -0.30 0.02 0.15 -0.13 0.24 21 1 0.02 0.01 0.00 -0.16 -0.16 0.06 -0.04 -0.02 0.21 22 1 0.00 -0.01 0.01 -0.17 -0.13 0.07 0.22 -0.18 0.08 7 8 9 A A A Frequencies -- 136.3159 164.6221 178.0029 Red. masses -- 3.9031 3.9373 4.9588 Frc consts -- 0.0427 0.0629 0.0926 IR Inten -- 8.1026 3.1910 2.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.03 0.20 0.20 0.06 -0.03 0.00 2 1 0.02 -0.03 0.08 -0.06 0.39 0.38 0.08 -0.07 0.02 3 6 0.01 0.09 0.09 -0.02 0.06 0.06 0.08 -0.04 -0.08 4 1 0.03 0.18 0.16 -0.03 0.06 0.07 0.12 -0.09 -0.17 5 6 -0.04 -0.06 -0.04 0.00 0.04 0.01 -0.02 0.02 0.04 6 6 -0.03 0.04 0.00 0.01 -0.07 -0.08 0.01 0.06 0.01 7 1 -0.03 -0.14 -0.02 -0.10 -0.09 0.06 0.02 -0.02 0.03 8 1 -0.01 0.00 0.02 -0.04 -0.14 -0.08 -0.01 0.15 -0.05 9 6 -0.04 0.07 -0.04 0.05 -0.09 -0.10 0.07 -0.03 0.10 10 8 0.05 -0.03 0.03 -0.02 -0.11 -0.10 0.09 -0.03 0.10 11 8 -0.11 0.16 -0.09 0.11 -0.05 0.00 0.15 -0.15 0.15 12 6 0.11 -0.09 0.10 -0.10 0.06 0.10 -0.03 0.09 -0.12 13 1 0.15 -0.22 0.17 -0.04 0.22 0.18 -0.10 0.18 -0.22 14 1 -0.02 -0.25 0.11 -0.17 0.07 0.12 0.13 0.29 -0.13 15 1 0.33 0.06 0.15 -0.24 -0.02 0.08 -0.24 -0.05 -0.19 16 6 -0.05 -0.06 -0.08 0.04 0.07 -0.07 -0.13 -0.01 -0.05 17 8 0.05 -0.06 0.02 0.01 0.08 -0.05 -0.13 -0.01 -0.07 18 8 -0.12 -0.04 -0.19 0.03 -0.02 -0.10 -0.22 0.02 -0.18 19 6 0.13 0.00 0.13 -0.04 -0.14 0.09 0.06 0.10 0.11 20 1 0.18 0.07 0.29 0.03 -0.27 0.14 0.08 0.21 0.25 21 1 0.02 0.13 0.25 -0.19 -0.06 0.18 0.00 0.22 0.21 22 1 0.37 -0.18 0.07 -0.03 -0.16 0.10 0.30 -0.09 0.05 10 11 12 A A A Frequencies -- 220.4191 280.7860 289.4760 Red. masses -- 4.2061 4.7748 5.1056 Frc consts -- 0.1204 0.2218 0.2521 IR Inten -- 1.0809 18.9883 20.4409 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.11 -0.04 -0.12 -0.02 -0.01 -0.05 -0.03 2 1 0.07 0.15 0.25 -0.03 -0.18 -0.09 0.06 -0.22 -0.03 3 6 0.11 -0.08 -0.10 -0.03 -0.17 -0.08 0.02 0.23 0.04 4 1 0.16 -0.20 -0.27 -0.01 -0.31 -0.24 0.11 0.45 0.20 5 6 0.03 0.04 0.06 -0.04 0.00 0.12 -0.17 -0.07 -0.10 6 6 0.03 0.02 -0.02 -0.04 -0.02 0.10 -0.12 0.17 -0.11 7 1 -0.04 -0.04 0.08 -0.02 0.03 0.10 -0.22 -0.10 -0.08 8 1 0.06 0.17 -0.06 -0.07 0.04 0.03 -0.13 0.18 -0.12 9 6 -0.10 0.02 0.12 0.02 0.00 0.01 -0.05 0.08 -0.02 10 8 -0.17 -0.02 0.12 0.18 0.18 -0.04 0.02 -0.11 0.08 11 8 -0.16 0.00 0.05 -0.01 0.01 -0.07 0.09 -0.06 0.11 12 6 0.06 -0.09 -0.17 -0.08 -0.01 0.11 0.03 0.05 -0.05 13 1 -0.04 -0.29 -0.31 0.00 0.07 0.22 -0.02 0.06 -0.13 14 1 0.22 -0.04 -0.20 -0.20 -0.09 0.13 0.13 0.16 -0.06 15 1 0.19 -0.01 -0.17 -0.09 -0.02 0.13 -0.06 -0.01 -0.10 16 6 0.07 0.08 -0.04 0.02 0.07 0.01 -0.04 -0.04 -0.04 17 8 0.08 0.07 -0.07 0.17 -0.05 -0.15 0.23 -0.14 -0.05 18 8 0.07 0.02 -0.08 -0.01 0.12 -0.06 0.05 0.06 0.08 19 6 -0.05 -0.10 0.06 -0.17 -0.04 0.13 -0.12 -0.04 0.05 20 1 0.02 -0.25 0.07 -0.07 -0.27 0.15 -0.09 -0.20 0.01 21 1 -0.17 -0.04 0.12 -0.35 0.04 0.22 -0.19 -0.06 0.05 22 1 -0.08 -0.09 0.08 -0.22 -0.04 0.17 -0.24 0.03 0.09 13 14 15 A A A Frequencies -- 346.0315 379.9541 453.1217 Red. masses -- 5.1037 3.7233 4.9125 Frc consts -- 0.3601 0.3167 0.5943 IR Inten -- 10.5270 2.0099 7.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.09 0.19 -0.10 -0.09 0.05 0.27 -0.04 2 1 0.02 0.15 0.28 0.23 -0.32 -0.28 -0.04 0.58 0.13 3 6 0.05 0.05 -0.11 0.16 0.11 0.16 0.01 0.05 -0.05 4 1 0.14 0.01 -0.23 0.17 0.34 0.38 -0.11 -0.02 -0.03 5 6 -0.07 -0.02 -0.07 0.07 0.03 -0.01 0.18 0.06 -0.14 6 6 -0.09 0.12 -0.07 0.05 0.00 0.00 0.16 -0.04 -0.04 7 1 -0.13 -0.15 -0.03 0.07 0.12 -0.03 0.31 0.13 -0.17 8 1 -0.02 0.27 -0.09 0.04 -0.06 0.02 0.26 -0.04 0.03 9 6 -0.11 0.05 0.07 -0.03 -0.03 -0.01 0.02 -0.03 0.06 10 8 0.21 0.17 0.09 -0.03 -0.04 0.00 0.00 0.05 0.02 11 8 -0.08 -0.15 0.00 -0.08 -0.12 -0.08 -0.07 -0.03 -0.03 12 6 -0.19 -0.11 0.06 -0.16 -0.13 0.02 -0.07 -0.07 0.00 13 1 -0.14 0.00 0.13 -0.10 -0.03 0.11 -0.05 -0.04 0.04 14 1 -0.26 -0.11 0.08 -0.24 -0.18 0.04 -0.11 -0.10 0.01 15 1 -0.27 -0.16 0.06 -0.20 -0.15 0.04 -0.07 -0.06 0.02 16 6 0.01 -0.02 -0.08 0.03 0.07 0.01 -0.10 -0.11 0.05 17 8 -0.02 0.04 0.07 -0.05 0.09 -0.01 0.09 -0.22 -0.02 18 8 0.09 -0.12 0.02 0.00 0.09 -0.04 -0.13 0.02 0.09 19 6 0.14 -0.07 -0.10 -0.06 0.04 0.04 -0.11 0.08 0.06 20 1 0.09 0.05 -0.12 -0.02 -0.05 0.04 -0.11 0.10 0.07 21 1 0.24 -0.12 -0.16 -0.12 0.08 0.08 -0.09 0.05 0.04 22 1 0.15 -0.04 -0.12 -0.08 0.03 0.06 -0.10 0.08 0.06 16 17 18 A A A Frequencies -- 540.6482 630.0525 660.3925 Red. masses -- 5.5510 4.9291 7.3231 Frc consts -- 0.9560 1.1528 1.8817 IR Inten -- 15.0885 6.3556 5.9365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 0.01 0.02 0.02 -0.01 0.02 0.01 2 1 -0.04 -0.10 -0.24 0.00 -0.01 -0.07 -0.10 0.27 0.07 3 6 -0.04 0.10 -0.03 0.01 -0.05 0.00 -0.04 -0.11 0.02 4 1 -0.01 0.09 -0.07 0.03 -0.36 -0.33 -0.07 -0.28 -0.13 5 6 0.02 0.19 0.21 0.03 0.05 0.05 0.14 -0.06 -0.03 6 6 -0.04 0.14 0.01 -0.02 0.16 0.24 0.01 -0.02 0.03 7 1 -0.08 0.45 0.15 0.35 -0.15 0.03 0.12 0.05 -0.05 8 1 -0.16 0.16 -0.09 -0.01 0.12 0.22 0.27 -0.16 0.27 9 6 0.02 0.05 -0.02 0.07 0.17 -0.03 -0.36 0.42 -0.29 10 8 -0.06 -0.06 0.01 -0.14 -0.12 0.05 0.10 -0.12 0.06 11 8 0.01 -0.04 -0.07 0.12 -0.06 -0.20 0.07 -0.08 0.06 12 6 -0.05 -0.04 0.00 -0.03 -0.04 -0.01 -0.01 0.00 0.00 13 1 0.00 0.05 0.06 0.11 0.25 0.19 -0.01 0.03 -0.01 14 1 -0.10 -0.08 0.01 -0.21 -0.17 0.02 0.02 0.02 0.00 15 1 -0.08 -0.06 0.02 -0.14 -0.09 0.06 -0.04 -0.03 -0.02 16 6 0.10 0.08 0.33 -0.18 -0.01 -0.23 0.16 -0.07 0.16 17 8 0.07 -0.09 -0.17 0.07 0.01 0.05 -0.10 -0.03 0.00 18 8 -0.09 -0.18 -0.03 0.02 -0.02 0.07 0.02 0.08 -0.07 19 6 0.11 -0.10 -0.06 0.01 -0.01 -0.01 -0.03 0.04 0.02 20 1 0.04 0.19 0.01 -0.01 0.04 -0.02 0.03 -0.14 0.01 21 1 0.22 -0.13 -0.12 0.05 -0.04 -0.03 -0.13 0.09 0.08 22 1 0.25 -0.14 -0.13 0.00 0.01 -0.01 -0.08 0.03 0.06 19 20 21 A A A Frequencies -- 699.6544 814.1117 848.4660 Red. masses -- 5.8736 3.9869 2.0209 Frc consts -- 1.6940 1.5569 0.8572 IR Inten -- 39.4201 25.6165 65.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 -0.05 -0.16 -0.05 0.08 -0.03 -0.09 -0.02 2 1 0.13 0.00 -0.23 -0.10 -0.48 -0.40 -0.03 0.21 0.45 3 6 0.08 -0.14 0.14 -0.08 0.13 -0.12 -0.01 -0.06 -0.07 4 1 0.00 -0.19 0.14 -0.05 0.28 0.02 -0.14 0.41 0.54 5 6 -0.02 0.17 0.02 0.14 0.02 0.25 -0.03 -0.05 -0.02 6 6 -0.07 -0.13 0.01 0.21 -0.03 -0.13 0.09 -0.08 -0.04 7 1 0.01 0.19 0.00 0.22 -0.21 0.26 -0.11 0.00 0.00 8 1 -0.13 -0.27 0.03 0.22 0.00 -0.11 0.18 0.01 0.02 9 6 -0.19 0.00 -0.14 -0.05 0.04 -0.05 -0.01 0.08 0.03 10 8 0.11 -0.02 -0.08 0.04 -0.01 -0.02 -0.02 0.02 0.08 11 8 -0.05 0.01 0.15 -0.03 0.00 0.07 0.04 -0.02 -0.06 12 6 0.02 0.04 0.01 -0.04 -0.04 0.00 0.02 0.01 -0.01 13 1 -0.10 -0.19 -0.16 -0.08 -0.13 -0.07 0.10 0.17 0.11 14 1 0.17 0.14 -0.01 0.02 0.01 -0.01 -0.08 -0.07 0.01 15 1 0.10 0.07 -0.05 0.00 -0.01 -0.02 -0.04 -0.02 0.03 16 6 -0.22 0.16 -0.13 -0.09 -0.02 -0.15 -0.01 0.08 0.00 17 8 0.16 0.06 -0.05 0.02 0.00 0.03 0.04 0.07 -0.04 18 8 -0.09 -0.14 0.12 0.01 0.00 0.03 -0.05 -0.05 0.04 19 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 20 1 -0.09 0.33 0.02 0.00 0.00 0.00 -0.09 0.23 0.04 21 1 0.20 -0.12 -0.12 -0.01 0.01 0.01 0.08 -0.05 -0.05 22 1 0.13 -0.04 -0.09 0.00 0.00 0.01 0.05 0.00 -0.04 22 23 24 A A A Frequencies -- 878.1976 895.8301 952.7432 Red. masses -- 1.6236 1.7115 2.7192 Frc consts -- 0.7377 0.8093 1.4543 IR Inten -- 16.1743 11.5868 21.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.04 -0.14 -0.03 -0.04 0.02 0.15 2 1 -0.10 0.42 0.30 -0.03 0.24 0.59 -0.05 -0.29 -0.39 3 6 0.00 -0.08 -0.03 -0.01 0.12 0.02 -0.01 -0.09 -0.07 4 1 0.02 0.38 0.43 0.21 -0.17 -0.47 0.24 0.34 0.18 5 6 0.07 0.06 0.08 0.04 -0.03 -0.02 0.13 -0.05 -0.12 6 6 -0.08 0.07 0.02 0.01 0.04 0.04 -0.11 0.10 0.05 7 1 0.33 0.18 -0.02 0.31 0.09 -0.08 0.33 -0.20 -0.10 8 1 -0.21 0.26 -0.17 0.11 -0.13 0.16 0.01 0.17 0.07 9 6 0.00 -0.03 -0.03 0.02 -0.03 -0.03 0.02 -0.04 -0.01 10 8 0.01 -0.01 -0.04 0.01 -0.02 -0.05 0.00 -0.02 -0.05 11 8 -0.02 0.01 0.03 -0.02 0.01 0.04 -0.01 0.01 0.01 12 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.01 13 1 -0.05 -0.08 -0.05 -0.08 -0.13 -0.08 -0.06 -0.09 -0.06 14 1 0.04 0.04 0.00 0.05 0.04 -0.01 0.05 0.05 0.00 15 1 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 16 6 -0.04 -0.04 -0.03 0.01 0.04 0.00 0.12 0.01 0.00 17 8 -0.02 -0.04 0.03 0.02 0.04 -0.02 0.02 0.05 -0.03 18 8 0.04 0.04 -0.02 -0.03 -0.03 0.02 -0.04 -0.09 0.02 19 6 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.10 0.08 0.06 20 1 0.07 -0.17 -0.04 -0.06 0.15 0.03 -0.17 0.38 0.09 21 1 -0.05 0.04 0.03 0.04 -0.03 -0.03 0.09 -0.05 -0.06 22 1 -0.02 -0.01 0.02 0.03 0.01 -0.02 0.02 0.05 -0.03 25 26 27 A A A Frequencies -- 975.9328 1001.6261 1045.0772 Red. masses -- 2.5553 1.7460 1.0775 Frc consts -- 1.4340 1.0321 0.6934 IR Inten -- 7.6404 27.7459 1.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.02 -0.04 -0.02 0.08 0.00 -0.02 -0.01 2 1 -0.26 0.42 -0.23 0.10 -0.32 0.08 -0.20 0.33 -0.22 3 6 -0.05 -0.02 0.17 0.00 0.02 -0.04 0.00 -0.02 -0.03 4 1 0.15 -0.25 -0.26 0.31 0.19 -0.12 0.46 0.31 -0.08 5 6 0.15 0.01 0.04 0.02 0.05 -0.04 0.02 0.03 0.01 6 6 -0.07 0.01 -0.19 -0.06 -0.07 -0.02 -0.03 0.01 0.01 7 1 -0.13 -0.10 0.09 0.43 0.41 -0.19 -0.38 -0.14 0.12 8 1 -0.19 0.20 -0.34 0.06 -0.26 0.14 0.18 -0.39 0.33 9 6 -0.05 -0.02 0.06 -0.08 -0.05 0.03 0.02 0.00 0.00 10 8 -0.01 0.04 0.06 0.00 0.02 0.03 0.00 0.00 0.00 11 8 0.01 -0.03 -0.05 -0.01 -0.05 -0.05 0.00 0.00 0.00 12 6 0.07 0.05 -0.01 0.10 0.08 0.00 -0.01 -0.01 0.01 13 1 0.17 0.28 0.15 0.18 0.28 0.15 -0.03 -0.03 -0.03 14 1 -0.10 -0.06 0.01 -0.08 -0.06 0.02 0.02 0.03 0.00 15 1 -0.06 -0.02 0.04 -0.03 0.00 0.05 -0.01 -0.01 -0.02 16 6 0.03 -0.02 -0.05 -0.05 0.01 0.02 -0.02 0.00 0.00 17 8 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 18 8 0.00 -0.04 0.01 0.00 0.03 0.00 -0.01 0.02 0.01 19 6 -0.05 0.04 0.03 0.04 -0.02 -0.03 0.02 -0.01 -0.01 20 1 -0.07 0.15 0.04 0.07 -0.17 -0.04 0.03 -0.07 -0.01 21 1 0.02 0.01 -0.01 -0.05 0.03 0.03 -0.03 0.02 0.02 22 1 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 28 29 30 A A A Frequencies -- 1066.8382 1068.0051 1072.4306 Red. masses -- 1.3192 1.2619 4.0843 Frc consts -- 0.8846 0.8481 2.7676 IR Inten -- 6.1902 4.7952 10.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.08 0.13 2 1 0.03 -0.02 0.04 -0.02 0.02 -0.04 -0.03 -0.18 -0.04 3 6 0.01 0.01 -0.02 0.00 0.00 0.01 -0.06 -0.12 0.10 4 1 -0.03 0.01 0.01 0.07 0.02 -0.03 0.06 -0.13 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.06 0.01 -0.12 6 6 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.18 7 1 -0.05 0.01 0.02 0.01 0.04 -0.01 0.13 0.45 -0.21 8 1 0.00 -0.04 0.03 -0.01 0.02 -0.02 -0.01 -0.11 -0.08 9 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.13 0.10 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.06 11 8 -0.02 -0.01 -0.01 0.05 -0.03 0.02 0.10 0.14 0.03 12 6 0.03 0.01 0.01 -0.09 0.07 -0.06 -0.15 -0.19 -0.02 13 1 0.01 0.07 -0.01 0.03 -0.29 0.09 -0.18 -0.19 -0.14 14 1 0.02 0.08 0.02 -0.15 -0.53 -0.09 0.09 0.14 -0.02 15 1 -0.08 -0.06 -0.04 0.51 0.43 0.30 -0.09 -0.13 -0.12 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.05 0.04 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 18 8 0.06 -0.01 0.03 0.01 0.00 0.01 -0.04 0.05 0.05 19 6 -0.10 0.02 -0.09 -0.01 0.00 -0.02 0.06 -0.06 -0.09 20 1 0.02 0.17 0.27 0.01 0.02 0.04 0.15 -0.24 0.03 21 1 -0.12 0.46 0.29 -0.03 0.09 0.06 -0.15 0.23 0.17 22 1 0.45 -0.56 -0.06 0.08 -0.10 -0.01 0.10 -0.23 0.02 31 32 33 A A A Frequencies -- 1093.2100 1104.2045 1118.5684 Red. masses -- 1.6652 2.5022 1.9642 Frc consts -- 1.1725 1.7975 1.4480 IR Inten -- 18.8736 12.8751 135.0970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.01 2 1 -0.26 0.34 -0.42 -0.04 0.07 -0.09 0.04 -0.07 0.05 3 6 0.02 0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 4 1 0.35 0.13 -0.14 0.36 0.17 -0.12 -0.08 -0.05 0.02 5 6 -0.10 -0.09 -0.01 -0.11 0.03 0.05 0.03 0.02 0.00 6 6 0.08 -0.06 0.06 0.01 -0.11 0.01 -0.02 0.00 -0.05 7 1 0.37 0.00 -0.10 0.13 0.50 -0.11 -0.01 0.12 -0.02 8 1 -0.07 0.40 -0.25 -0.37 -0.29 -0.17 -0.08 -0.20 0.00 9 6 -0.03 0.00 -0.01 0.04 0.07 0.00 0.05 0.04 0.01 10 8 0.01 -0.01 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.04 11 8 0.00 0.01 0.00 0.05 0.05 0.01 -0.02 -0.08 -0.08 12 6 0.01 -0.01 0.00 -0.05 -0.07 -0.02 -0.01 0.08 0.11 13 1 0.01 0.05 0.01 -0.04 -0.03 -0.02 -0.24 -0.37 -0.23 14 1 0.00 0.04 0.01 0.01 0.03 -0.01 0.29 0.22 0.02 15 1 -0.05 -0.05 -0.02 -0.03 -0.05 -0.03 0.16 0.13 -0.10 16 6 0.01 0.02 0.03 0.02 -0.05 -0.04 0.02 -0.03 -0.02 17 8 0.00 0.02 -0.01 -0.02 -0.03 0.02 -0.01 -0.02 0.01 18 8 -0.04 0.07 0.03 0.12 -0.09 -0.09 0.00 0.11 -0.01 19 6 0.03 -0.10 -0.03 -0.11 0.11 0.09 -0.02 -0.13 0.03 20 1 -0.03 0.12 0.04 -0.14 0.24 0.02 -0.18 0.43 0.07 21 1 0.06 -0.02 0.01 0.15 -0.13 -0.13 0.28 -0.20 -0.13 22 1 0.10 -0.10 -0.05 0.03 0.12 -0.05 0.16 -0.03 -0.15 34 35 36 A A A Frequencies -- 1120.4109 1162.2964 1164.2150 Red. masses -- 1.8412 1.5679 1.5540 Frc consts -- 1.3617 1.2480 1.2410 IR Inten -- 23.9905 174.8217 10.9866 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 0.03 -0.02 0.04 2 1 0.06 -0.06 0.08 -0.07 0.07 -0.11 -0.21 0.32 -0.34 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.05 0.00 -0.02 4 1 -0.11 -0.03 0.06 -0.06 -0.06 0.03 -0.42 -0.20 0.16 5 6 0.02 0.01 0.02 -0.02 -0.02 0.01 -0.08 -0.07 0.05 6 6 -0.03 0.05 -0.02 0.02 0.04 -0.01 -0.01 0.08 -0.08 7 1 -0.01 -0.01 0.02 -0.17 0.36 -0.04 0.43 0.11 -0.08 8 1 0.09 -0.18 0.16 0.65 0.43 0.28 0.10 -0.42 0.21 9 6 -0.01 -0.03 0.00 -0.09 -0.08 0.03 0.06 0.01 0.00 10 8 0.01 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 11 8 0.01 0.07 0.08 0.05 0.02 -0.04 -0.05 -0.03 0.02 12 6 0.00 -0.07 -0.11 -0.02 -0.01 0.02 0.02 0.03 0.00 13 1 0.23 0.35 0.23 -0.05 -0.04 -0.05 0.02 -0.01 0.02 14 1 -0.30 -0.24 -0.02 0.13 0.09 -0.01 -0.06 -0.06 0.01 15 1 -0.15 -0.11 0.12 0.09 0.04 -0.07 -0.03 0.00 0.04 16 6 0.02 -0.02 -0.01 -0.08 0.02 0.02 -0.01 0.02 0.02 17 8 -0.02 -0.02 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 18 8 0.01 0.10 -0.01 0.07 -0.01 -0.05 0.01 -0.03 -0.01 19 6 -0.03 -0.12 0.03 -0.03 0.02 0.03 0.00 0.03 0.00 20 1 -0.18 0.43 0.07 -0.04 0.05 -0.02 0.02 -0.06 -0.01 21 1 0.27 -0.20 -0.12 0.12 -0.06 -0.07 -0.03 0.02 0.01 22 1 0.17 -0.04 -0.15 0.08 0.02 -0.06 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1181.5386 1207.5748 1227.1590 Red. masses -- 2.5191 2.6892 2.0315 Frc consts -- 2.0720 2.3105 1.8024 IR Inten -- 73.2576 18.9760 139.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.09 0.00 -0.13 0.12 0.00 0.06 -0.03 2 1 0.11 -0.02 0.07 -0.26 0.30 -0.29 0.07 -0.08 0.05 3 6 0.02 0.02 -0.01 0.12 0.15 -0.12 -0.01 -0.03 0.02 4 1 -0.01 0.03 0.01 -0.53 -0.19 0.10 0.09 0.03 -0.02 5 6 -0.04 -0.01 0.09 0.06 0.07 -0.06 -0.04 -0.06 0.08 6 6 -0.08 -0.01 -0.06 -0.07 -0.10 0.11 0.00 0.04 -0.02 7 1 0.54 -0.53 0.07 -0.30 0.27 -0.03 -0.17 0.66 -0.09 8 1 0.02 -0.29 0.13 -0.26 -0.03 -0.10 0.20 0.06 0.13 9 6 -0.14 -0.09 0.06 -0.08 -0.03 0.02 0.01 0.00 0.00 10 8 -0.01 0.03 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 11 8 0.15 0.08 -0.08 0.07 0.05 -0.02 -0.01 0.00 0.00 12 6 -0.08 -0.07 0.02 -0.03 -0.04 0.00 0.00 0.01 0.00 13 1 -0.08 0.00 -0.06 0.01 0.07 0.01 0.02 -0.03 0.02 14 1 0.25 0.16 -0.04 0.09 0.04 -0.02 0.00 0.01 0.00 15 1 0.19 0.08 -0.15 0.07 0.02 -0.07 -0.03 -0.01 0.03 16 6 0.07 -0.01 0.00 0.06 -0.04 -0.06 0.16 -0.08 -0.14 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 18 8 -0.04 0.00 0.02 -0.04 0.01 0.03 -0.09 -0.01 0.06 19 6 0.01 0.00 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.04 20 1 0.01 0.00 0.02 0.00 0.04 0.02 0.01 0.18 0.13 21 1 -0.08 0.03 0.04 -0.07 0.02 0.03 -0.32 -0.05 0.02 22 1 -0.04 -0.02 0.04 -0.07 0.00 0.05 -0.29 -0.11 0.30 40 41 42 A A A Frequencies -- 1237.0318 1237.7976 1246.9164 Red. masses -- 1.0571 1.0568 1.0778 Frc consts -- 0.9531 0.9540 0.9874 IR Inten -- 30.1644 30.7997 37.3867 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 7 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 12 6 0.00 0.00 0.00 -0.04 0.04 -0.03 0.03 -0.01 -0.05 13 1 0.01 -0.01 0.01 0.34 -0.38 0.50 -0.02 -0.35 -0.06 14 1 0.01 0.00 0.00 0.54 -0.05 -0.16 -0.30 0.50 0.12 15 1 -0.01 -0.01 0.01 -0.35 -0.17 0.09 -0.15 0.00 0.69 16 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.31 0.10 -0.64 0.01 -0.01 0.01 0.00 0.02 0.02 21 1 -0.55 -0.08 0.06 0.03 0.01 0.00 -0.02 -0.03 -0.02 22 1 0.34 -0.09 -0.17 0.00 0.01 -0.01 -0.01 -0.04 0.04 43 44 45 A A A Frequencies -- 1248.5681 1290.7898 1322.0690 Red. masses -- 1.1563 2.4947 3.0813 Frc consts -- 1.0620 2.4490 3.1732 IR Inten -- 63.0868 143.7020 16.7016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 -0.07 0.03 0.00 -0.09 0.07 2 1 0.02 -0.02 0.01 -0.04 0.03 -0.01 -0.07 0.02 0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.07 -0.08 0.05 4 1 0.01 0.00 0.00 -0.01 -0.03 0.01 0.05 0.00 0.05 5 6 0.00 -0.02 0.02 -0.12 0.24 -0.02 -0.12 0.18 -0.09 6 6 -0.01 0.01 0.00 -0.07 -0.12 -0.05 0.23 0.17 0.01 7 1 -0.04 0.17 -0.02 0.32 -0.36 0.02 0.01 -0.09 -0.03 8 1 0.02 -0.01 0.02 0.56 0.41 0.20 -0.23 -0.29 -0.12 9 6 0.00 0.00 0.00 0.09 0.07 -0.01 -0.09 -0.06 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 11 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.03 -0.02 12 6 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.01 13 1 -0.01 -0.02 -0.01 -0.05 -0.07 -0.06 0.12 0.27 0.18 14 1 -0.04 0.05 0.01 -0.09 -0.19 0.00 0.23 0.37 -0.02 15 1 -0.01 0.00 0.07 -0.11 -0.08 -0.10 0.31 0.20 0.15 16 6 0.05 -0.02 -0.04 0.11 -0.06 -0.04 0.06 -0.03 -0.02 17 8 0.01 0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.01 18 8 -0.04 -0.01 0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.01 19 6 -0.03 -0.04 0.03 -0.01 0.00 0.00 0.01 -0.02 -0.01 20 1 0.00 -0.27 -0.17 -0.03 0.07 0.01 -0.06 0.22 0.04 21 1 0.30 0.44 0.29 -0.04 0.10 0.08 -0.13 0.17 0.15 22 1 0.16 0.48 -0.47 -0.05 0.08 -0.02 -0.17 0.16 0.01 46 47 48 A A A Frequencies -- 1334.3497 1337.4150 1717.0686 Red. masses -- 1.2167 1.4787 7.0348 Frc consts -- 1.2763 1.5583 12.2203 IR Inten -- 80.6046 72.6709 0.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.50 -0.08 0.12 2 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.39 0.22 -0.15 3 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.49 0.10 -0.14 4 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.17 0.32 -0.30 5 6 -0.01 0.02 0.00 -0.03 0.05 -0.02 0.00 -0.05 0.03 6 6 -0.01 -0.01 -0.01 0.08 0.07 0.01 -0.03 -0.05 0.02 7 1 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.05 0.06 0.02 8 1 0.05 0.04 0.02 -0.12 -0.13 -0.05 -0.02 0.09 0.00 9 6 0.02 0.02 0.00 -0.08 -0.05 0.01 0.01 0.00 -0.02 10 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 8 -0.03 -0.02 0.01 0.05 0.03 -0.02 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.01 0.05 0.05 0.02 0.00 0.00 0.00 13 1 0.09 0.23 0.15 -0.15 -0.39 -0.25 0.00 0.00 0.00 14 1 0.16 0.24 -0.02 -0.26 -0.39 0.03 0.00 0.00 0.00 15 1 0.23 0.14 0.10 -0.38 -0.23 -0.15 0.00 0.00 0.00 16 6 0.04 -0.02 -0.03 0.05 -0.02 -0.02 -0.02 -0.04 0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 18 8 -0.05 0.02 0.03 -0.03 0.01 0.02 0.00 0.00 0.00 19 6 -0.04 0.06 0.02 -0.02 0.03 0.01 0.00 0.00 0.00 20 1 0.11 -0.47 -0.08 0.06 -0.28 -0.05 0.00 0.01 0.00 21 1 0.25 -0.31 -0.29 0.15 -0.17 -0.17 0.00 0.00 0.00 22 1 0.36 -0.33 -0.04 0.21 -0.19 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1810.5491 1826.2435 2672.5806 Red. masses -- 12.7044 11.7843 1.0910 Frc consts -- 24.5373 23.1564 4.5912 IR Inten -- 445.8359 317.7563 49.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 2 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.03 -0.03 0.01 0.03 -0.01 0.00 0.00 0.00 5 6 0.02 -0.09 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 7 1 0.07 0.02 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 8 1 0.03 0.06 -0.02 -0.24 -0.17 -0.01 0.00 0.00 0.00 9 6 0.03 -0.07 -0.16 -0.11 0.35 0.67 0.00 0.00 0.00 10 8 -0.02 0.04 0.10 0.10 -0.20 -0.44 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 0.05 -0.06 13 1 0.01 0.02 0.01 -0.05 -0.09 -0.05 -0.01 0.03 -0.03 14 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.16 -0.06 0.69 15 1 0.01 0.00 -0.01 -0.05 -0.03 0.02 0.34 -0.59 0.06 16 6 0.22 0.73 -0.22 0.04 0.16 -0.04 0.00 0.00 0.00 17 8 -0.17 -0.46 0.17 -0.03 -0.10 0.03 0.00 0.00 0.00 18 8 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 20 1 0.04 -0.11 -0.03 0.01 -0.03 0.00 0.01 0.00 0.00 21 1 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.06 -0.07 22 1 0.05 -0.01 -0.03 0.01 -0.01 -0.01 -0.04 -0.04 -0.05 52 53 54 A A A Frequencies -- 2672.6616 2689.2124 2689.4737 Red. masses -- 1.0910 1.0916 1.0919 Frc consts -- 4.5916 4.6512 4.6534 IR Inten -- 74.8679 92.6655 31.2881 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.01 0.01 0.04 8 1 0.00 0.00 0.00 -0.04 0.02 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 -0.05 0.02 0.05 -0.03 0.01 0.03 13 1 0.00 0.00 0.01 0.55 0.00 -0.37 0.30 0.00 -0.20 14 1 -0.02 0.01 -0.08 -0.13 0.06 -0.38 -0.07 0.03 -0.20 15 1 -0.04 0.08 -0.01 0.19 -0.35 0.08 0.10 -0.19 0.04 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 6 0.04 -0.01 0.08 -0.03 -0.03 0.01 0.06 0.05 -0.02 20 1 0.00 -0.01 0.05 0.31 0.10 -0.14 -0.58 -0.19 0.25 21 1 -0.09 0.44 -0.54 -0.05 0.13 -0.18 0.09 -0.23 0.32 22 1 -0.37 -0.35 -0.47 0.10 0.09 0.16 -0.20 -0.18 -0.30 55 56 57 A A A Frequencies -- 2691.9899 2704.7543 2755.9358 Red. masses -- 1.0660 1.0667 1.0222 Frc consts -- 4.5515 4.5976 4.5743 IR Inten -- 63.5169 185.1593 42.2538 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 1 0.02 0.01 0.00 -0.02 -0.01 0.01 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 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.06 0.00 -0.01 -0.04 0.00 0.00 0.00 6 6 -0.03 0.01 0.03 0.03 -0.02 -0.05 0.00 0.00 0.00 7 1 0.14 0.18 0.79 0.10 0.12 0.54 0.00 0.00 0.00 8 1 0.31 -0.18 -0.43 -0.45 0.27 0.63 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 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 -0.02 -0.02 0.00 13 1 0.04 0.00 -0.03 -0.01 0.00 0.01 0.36 -0.01 -0.26 14 1 -0.01 0.00 -0.02 0.01 0.00 0.02 0.08 -0.05 0.35 15 1 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.20 0.32 -0.05 16 6 0.00 -0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 20 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.41 0.15 -0.18 21 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.05 -0.23 0.31 22 1 0.02 0.02 0.03 0.01 0.01 0.01 -0.22 -0.19 -0.28 58 59 60 A A A Frequencies -- 2756.2835 2783.8555 2798.0476 Red. masses -- 1.0222 1.0775 1.1026 Frc consts -- 4.5756 4.9198 5.0862 IR Inten -- 15.1258 152.0378 100.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.01 2 1 -0.01 -0.01 0.00 0.70 0.28 -0.18 0.57 0.23 -0.14 3 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.04 -0.04 0.04 4 1 0.01 -0.01 0.01 0.32 -0.39 0.38 -0.39 0.48 -0.46 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.38 0.01 0.27 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 -0.09 0.05 -0.37 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.21 -0.34 0.05 0.00 0.00 0.00 0.00 -0.01 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 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.38 0.14 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.05 -0.21 0.29 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.21 -0.18 -0.26 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1273.781512604.115823295.11530 X 0.99994 0.00472 -0.00940 Y -0.00455 0.99983 0.01773 Z 0.00948 -0.01769 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06800 0.03326 0.02629 Rotational constants (GHZ): 1.41684 0.69303 0.54770 Zero-point vibrational energy 413449.4 (Joules/Mol) 98.81679 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.46 49.43 58.22 64.94 129.63 (Kelvin) 136.37 196.13 236.85 256.11 317.13 403.99 416.49 497.86 546.67 651.94 777.87 906.50 950.16 1006.65 1171.32 1220.75 1263.53 1288.90 1370.78 1404.15 1441.11 1503.63 1534.94 1536.62 1542.99 1572.88 1588.70 1609.37 1612.02 1672.28 1675.04 1699.97 1737.43 1765.61 1779.81 1780.91 1794.03 1796.41 1857.16 1902.16 1919.83 1924.24 2470.48 2604.97 2627.55 3845.24 3845.36 3869.17 3869.55 3873.17 3891.53 3965.17 3965.67 4005.34 4025.76 Zero-point correction= 0.157475 (Hartree/Particle) Thermal correction to Energy= 0.170885 Thermal correction to Enthalpy= 0.171829 Thermal correction to Gibbs Free Energy= 0.114181 Sum of electronic and zero-point Energies= -0.049650 Sum of electronic and thermal Energies= -0.036240 Sum of electronic and thermal Enthalpies= -0.035296 Sum of electronic and thermal Free Energies= -0.092944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.232 45.215 121.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.770 Vibrational 105.454 39.253 49.259 Vibration 1 0.593 1.986 6.957 Vibration 2 0.594 1.983 5.561 Vibration 3 0.594 1.981 5.236 Vibration 4 0.595 1.979 5.020 Vibration 5 0.602 1.956 3.658 Vibration 6 0.603 1.953 3.559 Vibration 7 0.614 1.917 2.855 Vibration 8 0.623 1.886 2.496 Vibration 9 0.628 1.869 2.349 Vibration 10 0.647 1.810 1.956 Vibration 11 0.680 1.709 1.529 Vibration 12 0.686 1.693 1.477 Vibration 13 0.724 1.583 1.184 Vibration 14 0.750 1.513 1.039 Vibration 15 0.812 1.354 0.786 Vibration 16 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.302338D-52 -52.519507 -120.930635 Total V=0 0.819623D+20 19.913614 45.852791 Vib (Bot) 0.293078D-66 -66.533017 -153.197934 Vib (Bot) 1 0.121866D+02 1.085884 2.500340 Vib (Bot) 2 0.602471D+01 0.779936 1.795869 Vib (Bot) 3 0.511256D+01 0.708638 1.631699 Vib (Bot) 4 0.458223D+01 0.661077 1.522186 Vib (Bot) 5 0.228192D+01 0.358299 0.825015 Vib (Bot) 6 0.216737D+01 0.335932 0.773513 Vib (Bot) 7 0.149311D+01 0.174093 0.400864 Vib (Bot) 8 0.122629D+01 0.088593 0.203993 Vib (Bot) 9 0.112913D+01 0.052744 0.121448 Vib (Bot) 10 0.897241D+00 -0.047091 -0.108431 Vib (Bot) 11 0.684443D+00 -0.164663 -0.379150 Vib (Bot) 12 0.660808D+00 -0.179925 -0.414293 Vib (Bot) 13 0.534555D+00 -0.272007 -0.626320 Vib (Bot) 14 0.475877D+00 -0.322505 -0.742596 Vib (Bot) 15 0.377497D+00 -0.423086 -0.974192 Vib (Bot) 16 0.292867D+00 -0.533330 -1.228038 Vib (V=0) 0.794519D+06 5.900105 13.585493 Vib (V=0) 1 0.126969D+02 1.103697 2.541357 Vib (V=0) 2 0.654542D+01 0.815937 1.878765 Vib (V=0) 3 0.563695D+01 0.751044 1.729343 Vib (V=0) 4 0.510943D+01 0.708372 1.631087 Vib (V=0) 5 0.283605D+01 0.452714 1.042413 Vib (V=0) 6 0.272429D+01 0.435254 1.002209 Vib (V=0) 7 0.207461D+01 0.316936 0.729772 Vib (V=0) 8 0.182431D+01 0.261098 0.601200 Vib (V=0) 9 0.173488D+01 0.239270 0.550940 Vib (V=0) 10 0.152715D+01 0.183882 0.423404 Vib (V=0) 11 0.134762D+01 0.129568 0.298341 Vib (V=0) 12 0.132865D+01 0.123412 0.284166 Vib (V=0) 13 0.123195D+01 0.090593 0.208597 Vib (V=0) 14 0.119026D+01 0.075642 0.174172 Vib (V=0) 15 0.112650D+01 0.051732 0.119117 Vib (V=0) 16 0.107946D+01 0.033206 0.076459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.118348D+07 6.073159 13.983966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001645 0.000000054 -0.000000511 2 1 0.000000134 0.000000013 0.000000055 3 6 0.000000751 -0.000000745 0.000000133 4 1 -0.000000183 0.000000088 0.000000044 5 6 0.000001506 0.000000071 0.000002221 6 6 0.000001195 -0.000001526 -0.000001374 7 1 -0.000000330 0.000000672 0.000000097 8 1 -0.000000217 0.000000020 -0.000000525 9 6 -0.000003037 0.000001471 0.000001680 10 8 -0.000000406 -0.000001418 0.000001222 11 8 -0.000001153 0.000001725 0.000000169 12 6 0.000001194 -0.000001423 -0.000000903 13 1 0.000001046 0.000000847 0.000000179 14 1 0.000000303 -0.000000579 -0.000000029 15 1 -0.000000398 0.000000168 -0.000000471 16 6 0.000004959 -0.000000843 -0.000002293 17 8 -0.000002445 -0.000000568 -0.000001514 18 8 0.000002119 0.000001750 0.000001357 19 6 -0.000003005 -0.000000676 0.000000675 20 1 -0.000000603 0.000001553 -0.000000038 21 1 -0.000000639 -0.000000384 -0.000000275 22 1 0.000000851 -0.000000272 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003801 RMS 0.000001098 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00025 0.00031 0.00045 0.00159 0.00585 Eigenvalues --- 0.01018 0.01273 0.01535 0.01550 0.02959 Eigenvalues --- 0.03211 0.03474 0.03739 0.04086 0.04143 Eigenvalues --- 0.04928 0.05312 0.06002 0.06012 0.06037 Eigenvalues --- 0.06045 0.06137 0.07886 0.07949 0.08357 Eigenvalues --- 0.11361 0.11402 0.13460 0.13818 0.14279 Eigenvalues --- 0.14295 0.14852 0.14876 0.16289 0.17054 Eigenvalues --- 0.17489 0.21312 0.21522 0.21948 0.23219 Eigenvalues --- 0.25770 0.25868 0.25885 0.26073 0.26298 Eigenvalues --- 0.26318 0.27683 0.27704 0.27723 0.28684 Eigenvalues --- 0.33029 0.36377 0.36905 0.39874 0.42236 Eigenvalues --- 0.50437 0.50618 0.63167 0.91835 0.92343 Angle between quadratic step and forces= 75.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086673 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R2 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R3 2.88702 0.00000 0.00000 0.00000 0.00000 2.88703 R4 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R5 2.88859 0.00000 0.00000 0.00000 0.00000 2.88859 R6 2.98632 0.00000 0.00000 0.00000 0.00000 2.98632 R7 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 R8 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R9 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 R10 2.84824 0.00000 0.00000 0.00000 0.00000 2.84824 R11 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R12 2.60164 0.00000 0.00000 0.00000 0.00000 2.60163 R13 2.74707 0.00000 0.00000 0.00000 0.00000 2.74708 R14 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R15 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R16 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R17 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R18 2.59544 0.00000 0.00000 0.00001 0.00001 2.59545 R19 2.74939 0.00000 0.00000 0.00000 0.00000 2.74939 R20 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R21 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 R22 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06959 A1 2.39919 0.00000 0.00000 0.00001 0.00001 2.39919 A2 2.23441 0.00000 0.00000 -0.00001 -0.00001 2.23440 A3 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A4 2.39379 0.00000 0.00000 0.00000 0.00000 2.39379 A5 1.64816 0.00000 0.00000 0.00000 0.00000 1.64816 A6 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A7 1.49268 0.00000 0.00000 0.00000 0.00000 1.49268 A8 1.98917 0.00000 0.00000 0.00001 0.00001 1.98918 A9 2.05826 0.00000 0.00000 -0.00005 -0.00005 2.05821 A10 1.96259 0.00000 0.00000 0.00000 0.00000 1.96260 A11 2.05105 0.00000 0.00000 0.00001 0.00001 2.05107 A12 1.88853 0.00000 0.00000 0.00003 0.00003 1.88855 A13 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A14 2.00210 0.00000 0.00000 -0.00002 -0.00002 2.00209 A15 2.00231 0.00000 0.00000 0.00001 0.00001 2.00232 A16 1.96588 0.00000 0.00000 -0.00001 -0.00001 1.96587 A17 2.04219 0.00000 0.00000 0.00004 0.00004 2.04222 A18 1.92678 0.00000 0.00000 -0.00002 -0.00002 1.92676 A19 2.27279 0.00000 0.00000 -0.00001 -0.00001 2.27277 A20 1.87279 0.00000 0.00000 0.00001 0.00001 1.87280 A21 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A22 2.03825 0.00000 0.00000 -0.00001 -0.00001 2.03824 A23 1.79249 0.00000 0.00000 0.00000 0.00000 1.79248 A24 1.92511 0.00000 0.00000 0.00003 0.00003 1.92513 A25 1.89373 0.00000 0.00000 -0.00003 -0.00003 1.89370 A26 1.95775 0.00000 0.00000 0.00001 0.00001 1.95775 A27 1.95376 0.00000 0.00000 0.00001 0.00001 1.95377 A28 1.93517 0.00000 0.00000 -0.00001 -0.00001 1.93516 A29 2.23464 0.00000 0.00000 0.00004 0.00004 2.23468 A30 1.90960 0.00000 0.00000 -0.00004 -0.00004 1.90956 A31 2.13741 0.00000 0.00000 -0.00001 -0.00001 2.13741 A32 2.03289 0.00000 0.00000 0.00000 0.00000 2.03289 A33 1.78950 0.00000 0.00000 0.00001 0.00001 1.78951 A34 1.92442 0.00000 0.00000 0.00007 0.00007 1.92449 A35 1.89649 0.00000 0.00000 -0.00008 -0.00008 1.89642 A36 1.95853 0.00000 0.00000 0.00000 0.00000 1.95853 A37 1.95422 0.00000 0.00000 0.00001 0.00001 1.95423 A38 1.93475 0.00000 0.00000 -0.00001 -0.00001 1.93474 D1 -0.01346 0.00000 0.00000 0.00002 0.00002 -0.01344 D2 3.12145 0.00000 0.00000 0.00003 0.00003 3.12148 D3 3.14094 0.00000 0.00000 0.00001 0.00001 3.14095 D4 -0.00734 0.00000 0.00000 0.00002 0.00002 -0.00732 D5 -3.12351 0.00000 0.00000 -0.00002 -0.00002 -3.12353 D6 1.19436 0.00000 0.00000 -0.00003 -0.00003 1.19433 D7 -1.04861 0.00000 0.00000 -0.00002 -0.00002 -1.04863 D8 0.00710 0.00000 0.00000 -0.00002 -0.00002 0.00708 D9 -1.95822 0.00000 0.00000 -0.00002 -0.00002 -1.95824 D10 2.08199 0.00000 0.00000 -0.00002 -0.00002 2.08198 D11 0.00709 0.00000 0.00000 -0.00002 -0.00002 0.00707 D12 1.97744 0.00000 0.00000 -0.00003 -0.00003 1.97741 D13 -2.04789 0.00000 0.00000 -0.00006 -0.00006 -2.04795 D14 -3.14030 0.00000 0.00000 -0.00001 -0.00001 -3.14031 D15 -1.16995 0.00000 0.00000 -0.00003 -0.00003 -1.16998 D16 1.08790 0.00000 0.00000 -0.00005 -0.00005 1.08785 D17 -0.00623 0.00000 0.00000 0.00002 0.00002 -0.00621 D18 -2.01239 0.00000 0.00000 0.00003 0.00003 -2.01235 D19 2.01020 0.00000 0.00000 0.00004 0.00004 2.01024 D20 1.98548 0.00000 0.00000 0.00002 0.00002 1.98550 D21 -0.02068 0.00000 0.00000 0.00004 0.00004 -0.02064 D22 -2.28128 0.00000 0.00000 0.00005 0.00005 -2.28123 D23 -2.08794 0.00000 0.00000 0.00007 0.00007 -2.08786 D24 2.18909 0.00000 0.00000 0.00009 0.00009 2.18918 D25 -0.07151 0.00000 0.00000 0.00010 0.00010 -0.07141 D26 -2.76133 0.00000 0.00000 0.00101 0.00101 -2.76032 D27 0.43922 0.00000 0.00000 0.00102 0.00102 0.44024 D28 -1.01303 0.00000 0.00000 0.00098 0.00098 -1.01205 D29 2.18752 0.00000 0.00000 0.00099 0.00099 2.18851 D30 1.23234 0.00000 0.00000 0.00102 0.00102 1.23336 D31 -1.85030 0.00000 0.00000 0.00103 0.00103 -1.84926 D32 0.62116 0.00000 0.00000 -0.00020 -0.00020 0.62096 D33 -2.48526 0.00000 0.00000 -0.00016 -0.00016 -2.48542 D34 -1.08849 0.00000 0.00000 -0.00022 -0.00022 -1.08871 D35 2.08828 0.00000 0.00000 -0.00018 -0.00018 2.08809 D36 2.91576 0.00000 0.00000 -0.00022 -0.00022 2.91553 D37 -0.19066 0.00000 0.00000 -0.00018 -0.00018 -0.19085 D38 -3.09295 0.00000 0.00000 0.00011 0.00011 -3.09284 D39 0.08047 0.00000 0.00000 0.00015 0.00015 0.08062 D40 -2.93562 0.00000 0.00000 0.00044 0.00044 -2.93517 D41 -0.84603 0.00000 0.00000 0.00046 0.00046 -0.84557 D42 1.27685 0.00000 0.00000 0.00045 0.00045 1.27730 D43 -3.12962 0.00000 0.00000 0.00011 0.00011 -3.12951 D44 0.06700 0.00000 0.00000 0.00012 0.00012 0.06713 D45 -2.96938 0.00000 0.00000 0.00120 0.00120 -2.96818 D46 -0.88084 0.00000 0.00000 0.00124 0.00124 -0.87961 D47 1.24287 0.00000 0.00000 0.00122 0.00122 1.24409 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004144 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-4.943886D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.065 -DE/DX = 0.0 ! ! R2 R(1,3) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5277 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0641 -DE/DX = 0.0 ! ! R5 R(3,6) 1.5286 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5803 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1127 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5048 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1117 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5072 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2055 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3767 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4537 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0946 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2075 -DE/DX = 0.0 ! ! R18 R(16,18) 1.3734 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4549 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0947 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.4632 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.0225 -DE/DX = 0.0 ! ! A3 A(3,1,5) 94.5103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 137.1541 -DE/DX = 0.0 ! ! A5 A(1,3,6) 94.4325 -DE/DX = 0.0 ! ! A6 A(4,3,6) 128.4123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 85.5242 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.9713 -DE/DX = 0.0 ! ! A9 A(1,5,16) 117.9298 -DE/DX = 0.0 ! ! A10 A(6,5,7) 112.4482 -DE/DX = 0.0 ! ! A11 A(6,5,16) 117.5167 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2048 -DE/DX = 0.0 ! ! A13 A(3,6,5) 85.5303 -DE/DX = 0.0 ! ! A14 A(3,6,8) 114.7122 -DE/DX = 0.0 ! ! A15 A(3,6,9) 114.7238 -DE/DX = 0.0 ! ! A16 A(5,6,8) 112.6368 -DE/DX = 0.0 ! ! A17 A(5,6,9) 117.0088 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3963 -DE/DX = 0.0 ! ! A19 A(6,9,10) 130.2211 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.3031 -DE/DX = 0.0 ! ! A21 A(10,9,11) 122.4452 -DE/DX = 0.0 ! ! A22 A(9,11,12) 116.7831 -DE/DX = 0.0 ! ! A23 A(11,12,13) 102.7019 -DE/DX = 0.0 ! ! A24 A(11,12,14) 110.3004 -DE/DX = 0.0 ! ! A25 A(11,12,15) 108.5027 -DE/DX = 0.0 ! ! A26 A(13,12,14) 112.1706 -DE/DX = 0.0 ! ! A27 A(13,12,15) 111.9424 -DE/DX = 0.0 ! ! A28 A(14,12,15) 110.8769 -DE/DX = 0.0 ! ! A29 A(5,16,17) 128.0357 -DE/DX = 0.0 ! ! A30 A(5,16,18) 109.4118 -DE/DX = 0.0 ! ! A31 A(17,16,18) 122.4648 -DE/DX = 0.0 ! ! A32 A(16,18,19) 116.476 -DE/DX = 0.0 ! ! A33 A(18,19,20) 102.5309 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.2611 -DE/DX = 0.0 ! ! A35 A(18,19,22) 108.661 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.2158 -DE/DX = 0.0 ! ! A37 A(20,19,22) 111.9686 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8529 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.771 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 178.8459 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9627 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) -0.4204 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -178.9637 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 68.432 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -60.081 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.4066 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -112.1977 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 119.2893 -DE/DX = 0.0 ! ! D11 D(1,3,6,5) 0.4064 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 113.2992 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -117.3354 -DE/DX = 0.0 ! ! D14 D(4,3,6,5) -179.9261 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -67.0333 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 62.3321 -DE/DX = 0.0 ! ! D17 D(1,5,6,3) -0.357 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) -115.3013 -DE/DX = 0.0 ! ! D19 D(1,5,6,9) 115.176 -DE/DX = 0.0 ! ! D20 D(7,5,6,3) 113.7595 -DE/DX = 0.0 ! ! D21 D(7,5,6,8) -1.1849 -DE/DX = 0.0 ! ! D22 D(7,5,6,9) -130.7076 -DE/DX = 0.0 ! ! D23 D(16,5,6,3) -119.63 -DE/DX = 0.0 ! ! D24 D(16,5,6,8) 125.4257 -DE/DX = 0.0 ! ! D25 D(16,5,6,9) -4.097 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) -158.2126 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) 25.1652 -DE/DX = 0.0 ! ! D28 D(6,5,16,17) -58.0421 -DE/DX = 0.0 ! ! D29 D(6,5,16,18) 125.3356 -DE/DX = 0.0 ! ! D30 D(7,5,16,17) 70.6081 -DE/DX = 0.0 ! ! D31 D(7,5,16,18) -106.0142 -DE/DX = 0.0 ! ! D32 D(3,6,9,10) 35.5896 -DE/DX = 0.0 ! ! D33 D(3,6,9,11) -142.3952 -DE/DX = 0.0 ! ! D34 D(5,6,9,10) -62.3658 -DE/DX = 0.0 ! ! D35 D(5,6,9,11) 119.6495 -DE/DX = 0.0 ! ! D36 D(8,6,9,10) 167.0605 -DE/DX = 0.0 ! ! D37 D(8,6,9,11) -10.9242 -DE/DX = 0.0 ! ! D38 D(6,9,11,12) -177.213 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) 4.6103 -DE/DX = 0.0 ! ! D40 D(9,11,12,13) -168.1984 -DE/DX = 0.0 ! ! D41 D(9,11,12,14) -48.474 -DE/DX = 0.0 ! ! D42 D(9,11,12,15) 73.1583 -DE/DX = 0.0 ! ! D43 D(5,16,18,19) -179.314 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 3.839 -DE/DX = 0.0 ! ! D45 D(16,18,19,20) -170.1327 -DE/DX = 0.0 ! ! D46 D(16,18,19,21) -50.4686 -DE/DX = 0.0 ! ! D47 D(16,18,19,22) 71.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H10O4|JH6415|09-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7973007134,-0.0060479991,-0.0696651674|H,0 .1946445789,0.0866534328,-0.4461834458|C,-2.0130059375,0.4858281987,-0 .3543075203|H,-2.4357792876,1.161435441,-1.0593478551|C,-1.2860304114, -0.8694560053,1.0920934558|C,-2.7197429323,-0.2992424207,0.7505619498| H,-0.9218841588,-0.5344559059,2.0887396757|H,-3.1381156203,0.325196711 7,1.5696151136|C,-3.7501833641,-1.2852262526,0.262971506|O,-3.76015782 22,-1.9763229005,-0.7246935081|O,-4.7966095456,-1.259797071,1.15724251 65|C,-5.8880719914,-2.1888891109,0.9149451618|H,-6.6634243526,-1.83356 48001,1.6011000661|H,-6.2065085918,-2.136287836,-0.1312426957|H,-5.548 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:56:05 2018.