Entering Link 1 = C:\G09W\l1.exe PID= 6636. 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: IA32W-G09RevD.01 24-Apr-2013 03-Dec-2017 ****************************************** %chk=H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk ---------------------------------------------------------------------- # opt freq pm6 pop=full geom=connectivity gfprint integral=grid=ultraf ine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03293 0.91273 0.66156 H 1.34084 1.28737 1.66227 C 1.54871 1.75092 -0.50651 H 2.55299 1.86347 -0.84208 C 0.33321 2.19265 -0.86545 H -0.07609 2.82786 -1.61454 C -0.40067 1.42704 0.2349 H -0.87476 2.06736 1.00999 C 1.25419 -0.57592 0.62021 O 0.81487 -1.40183 1.38514 O 2.09391 -0.89847 -0.41416 C -1.37281 0.3848 -0.25497 O -1.31414 -0.34994 -1.20923 O -2.45398 0.39827 0.59699 C -3.49427 -0.58709 0.3513 H -3.75146 -0.61343 -0.71275 H -3.13259 -1.56349 0.69031 H -4.32264 -0.22202 0.96695 C 2.33399 -2.31638 -0.63843 H 2.54554 -2.82448 0.30804 H 1.44771 -2.74087 -1.12241 H 3.20038 -2.30929 -1.30745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.112 estimate D2E/DX2 ! ! R2 R(1,3) 1.5274 estimate D2E/DX2 ! ! R3 R(1,7) 1.5817 estimate D2E/DX2 ! ! R4 R(1,9) 1.5056 estimate D2E/DX2 ! ! R5 R(3,4) 1.0648 estimate D2E/DX2 ! ! R6 R(3,5) 1.3422 estimate D2E/DX2 ! ! R7 R(5,6) 1.064 estimate D2E/DX2 ! ! R8 R(5,7) 1.5282 estimate D2E/DX2 ! ! R9 R(7,8) 1.1115 estimate D2E/DX2 ! ! R10 R(7,12) 1.5071 estimate D2E/DX2 ! ! R11 R(9,10) 1.2084 estimate D2E/DX2 ! ! R12 R(9,11) 1.3708 estimate D2E/DX2 ! ! R13 R(11,19) 1.4555 estimate D2E/DX2 ! ! R14 R(12,13) 1.2058 estimate D2E/DX2 ! ! R15 R(12,14) 1.3766 estimate D2E/DX2 ! ! R16 R(14,15) 1.4538 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.095 estimate D2E/DX2 ! ! R19 R(15,18) 1.0948 estimate D2E/DX2 ! ! R20 R(19,20) 1.0949 estimate D2E/DX2 ! ! R21 R(19,21) 1.0954 estimate D2E/DX2 ! ! R22 R(19,22) 1.0946 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.1928 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.5915 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.4902 estimate D2E/DX2 ! ! A4 A(3,1,7) 85.4882 estimate D2E/DX2 ! ! A5 A(3,1,9) 118.1626 estimate D2E/DX2 ! ! A6 A(7,1,9) 116.5708 estimate D2E/DX2 ! ! A7 A(1,3,4) 128.1324 estimate D2E/DX2 ! ! A8 A(1,3,5) 94.5494 estimate D2E/DX2 ! ! A9 A(4,3,5) 137.3129 estimate D2E/DX2 ! ! A10 A(3,5,6) 137.1491 estimate D2E/DX2 ! ! A11 A(3,5,7) 94.4421 estimate D2E/DX2 ! ! A12 A(6,5,7) 128.4078 estimate D2E/DX2 ! ! A13 A(1,7,5) 85.5191 estimate D2E/DX2 ! ! A14 A(1,7,8) 112.6937 estimate D2E/DX2 ! ! A15 A(1,7,12) 116.5807 estimate D2E/DX2 ! ! A16 A(5,7,8) 114.7268 estimate D2E/DX2 ! ! A17 A(5,7,12) 114.972 estimate D2E/DX2 ! ! A18 A(8,7,12) 110.4823 estimate D2E/DX2 ! ! A19 A(1,9,10) 127.2275 estimate D2E/DX2 ! ! A20 A(1,9,11) 110.0843 estimate D2E/DX2 ! ! A21 A(10,9,11) 122.6516 estimate D2E/DX2 ! ! A22 A(9,11,19) 116.5221 estimate D2E/DX2 ! ! A23 A(7,12,13) 130.3355 estimate D2E/DX2 ! ! A24 A(7,12,14) 107.3787 estimate D2E/DX2 ! ! A25 A(13,12,14) 122.2748 estimate D2E/DX2 ! ! A26 A(12,14,15) 116.7947 estimate D2E/DX2 ! ! A27 A(14,15,16) 110.4012 estimate D2E/DX2 ! ! A28 A(14,15,17) 108.4021 estimate D2E/DX2 ! ! A29 A(14,15,18) 102.7319 estimate D2E/DX2 ! ! A30 A(16,15,17) 110.9139 estimate D2E/DX2 ! ! A31 A(16,15,18) 112.1334 estimate D2E/DX2 ! ! A32 A(17,15,18) 111.9112 estimate D2E/DX2 ! ! A33 A(11,19,20) 110.5346 estimate D2E/DX2 ! ! A34 A(11,19,21) 108.1883 estimate D2E/DX2 ! ! A35 A(11,19,22) 102.6162 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.0036 estimate D2E/DX2 ! ! A37 A(20,19,22) 112.2353 estimate D2E/DX2 ! ! A38 A(21,19,22) 111.8915 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 68.2215 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -112.5044 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.0102 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.2639 estimate D2E/DX2 ! ! D5 D(9,1,3,4) -61.1898 estimate D2E/DX2 ! ! D6 D(9,1,3,5) 118.0843 estimate D2E/DX2 ! ! D7 D(2,1,7,5) 114.1248 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -0.8368 estimate D2E/DX2 ! ! D9 D(2,1,7,12) -130.1339 estimate D2E/DX2 ! ! D10 D(3,1,7,5) -0.2317 estimate D2E/DX2 ! ! D11 D(3,1,7,8) -115.1934 estimate D2E/DX2 ! ! D12 D(3,1,7,12) 115.5095 estimate D2E/DX2 ! ! D13 D(9,1,7,5) -119.5649 estimate D2E/DX2 ! ! D14 D(9,1,7,8) 125.4735 estimate D2E/DX2 ! ! D15 D(9,1,7,12) -3.8236 estimate D2E/DX2 ! ! D16 D(2,1,9,10) 55.236 estimate D2E/DX2 ! ! D17 D(2,1,9,11) -122.5931 estimate D2E/DX2 ! ! D18 D(3,1,9,10) -172.7612 estimate D2E/DX2 ! ! D19 D(3,1,9,11) 9.4097 estimate D2E/DX2 ! ! D20 D(7,1,9,10) -73.0908 estimate D2E/DX2 ! ! D21 D(7,1,9,11) 109.08 estimate D2E/DX2 ! ! D22 D(1,3,5,6) -179.9051 estimate D2E/DX2 ! ! D23 D(1,3,5,7) -0.2731 estimate D2E/DX2 ! ! D24 D(4,3,5,6) -0.7473 estimate D2E/DX2 ! ! D25 D(4,3,5,7) 178.8847 estimate D2E/DX2 ! ! D26 D(3,5,7,1) 0.2637 estimate D2E/DX2 ! ! D27 D(3,5,7,8) 113.2158 estimate D2E/DX2 ! ! D28 D(3,5,7,12) -117.0344 estimate D2E/DX2 ! ! D29 D(6,5,7,1) 179.9443 estimate D2E/DX2 ! ! D30 D(6,5,7,8) -67.1035 estimate D2E/DX2 ! ! D31 D(6,5,7,12) 62.6462 estimate D2E/DX2 ! ! D32 D(1,7,12,13) -62.1568 estimate D2E/DX2 ! ! D33 D(1,7,12,14) 119.052 estimate D2E/DX2 ! ! D34 D(5,7,12,13) 35.697 estimate D2E/DX2 ! ! D35 D(5,7,12,14) -143.0942 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 167.4966 estimate D2E/DX2 ! ! D37 D(8,7,12,14) -11.2946 estimate D2E/DX2 ! ! D38 D(1,9,11,19) -176.067 estimate D2E/DX2 ! ! D39 D(10,9,11,19) 5.9859 estimate D2E/DX2 ! ! D40 D(9,11,19,20) -46.065 estimate D2E/DX2 ! ! D41 D(9,11,19,21) 75.6669 estimate D2E/DX2 ! ! D42 D(9,11,19,22) -165.9277 estimate D2E/DX2 ! ! D43 D(7,12,14,15) -176.853 estimate D2E/DX2 ! ! D44 D(13,12,14,15) 4.2368 estimate D2E/DX2 ! ! D45 D(12,14,15,16) -46.65 estimate D2E/DX2 ! ! D46 D(12,14,15,17) 75.026 estimate D2E/DX2 ! ! D47 D(12,14,15,18) -166.3954 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.032931 0.912727 0.661560 2 1 0 1.340836 1.287373 1.662272 3 6 0 1.548706 1.750923 -0.506508 4 1 0 2.552994 1.863470 -0.842079 5 6 0 0.333210 2.192654 -0.865452 6 1 0 -0.076088 2.827861 -1.614543 7 6 0 -0.400669 1.427041 0.234903 8 1 0 -0.874763 2.067363 1.009986 9 6 0 1.254188 -0.575918 0.620213 10 8 0 0.814869 -1.401831 1.385135 11 8 0 2.093914 -0.898470 -0.414163 12 6 0 -1.372808 0.384800 -0.254973 13 8 0 -1.314135 -0.349943 -1.209229 14 8 0 -2.453976 0.398266 0.596988 15 6 0 -3.494273 -0.587092 0.351301 16 1 0 -3.751462 -0.613431 -0.712752 17 1 0 -3.132590 -1.563485 0.690307 18 1 0 -4.322640 -0.222017 0.966954 19 6 0 2.333993 -2.316375 -0.638432 20 1 0 2.545539 -2.824480 0.308035 21 1 0 1.447710 -2.740871 -1.122411 22 1 0 3.200378 -2.309288 -1.307447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112021 0.000000 3 C 1.527409 2.227486 0.000000 4 H 2.339965 2.841301 1.064833 0.000000 5 C 2.111774 2.867792 1.342162 2.244181 0.000000 6 H 3.174635 3.888225 2.242207 2.904965 1.064025 7 C 1.581697 2.256043 2.110605 3.174033 1.528242 8 H 2.256963 2.437774 2.876298 3.901440 2.234315 9 C 1.505566 2.136644 2.602005 3.126629 3.274201 10 O 2.434808 2.754136 3.749225 4.317841 4.268192 11 O 2.358665 3.107510 2.706485 2.832345 3.585915 12 C 2.627988 3.443012 3.234935 4.235927 2.559593 13 O 3.256210 4.239716 3.619850 4.470870 3.049054 14 O 3.525246 4.040537 4.366789 5.411791 3.623115 15 C 4.779257 5.348882 5.624392 6.633163 4.884373 16 H 5.206564 5.931719 5.807279 6.774801 4.958021 17 H 4.846031 5.392926 5.859368 6.813082 5.342353 18 H 5.482978 5.902261 6.366811 7.409197 5.555654 19 C 3.716159 4.389373 4.144514 4.190530 4.938220 20 H 4.047182 4.493618 4.753048 4.826976 5.607415 21 H 4.086976 4.898227 4.534948 4.743437 5.064366 22 H 4.353871 5.021265 4.455877 4.248245 5.355697 6 7 8 9 10 6 H 0.000000 7 C 2.342669 0.000000 8 H 2.846821 1.111544 0.000000 9 C 4.283629 2.626568 3.416327 0.000000 10 O 5.261385 3.286804 3.876970 1.208404 0.000000 11 O 4.476088 3.471633 4.431412 1.370808 2.264244 12 C 3.081957 1.507083 2.163143 2.930877 3.266181 13 O 3.434455 2.465281 3.310790 3.161361 3.517080 14 O 4.055632 2.324985 2.334602 3.834065 3.814036 15 C 5.216362 3.693327 3.787061 4.756082 4.505698 16 H 5.115085 4.036012 4.293004 5.180225 5.086657 17 H 5.825672 4.076031 4.287544 4.497113 4.011403 18 H 5.830874 4.317076 4.138957 5.598793 5.287801 19 C 5.764065 4.717441 5.677196 2.404029 2.690530 20 H 6.520598 5.173096 6.010102 2.611719 2.485818 21 H 5.794388 4.757131 5.749792 2.785895 2.912268 22 H 6.100806 5.413551 6.413450 3.241620 3.710004 11 12 13 14 15 11 O 0.000000 12 C 3.700038 0.000000 13 O 3.542289 1.205775 0.000000 14 O 4.836037 1.376569 2.263067 0.000000 15 C 5.648958 2.410966 2.691560 1.453792 0.000000 16 H 5.859934 2.619928 2.501295 2.102955 1.095011 17 H 5.383163 2.790377 2.896153 2.077906 1.095026 18 H 6.598275 3.250053 3.715271 2.003380 1.094760 19 C 1.455469 4.602582 4.183480 5.640938 6.159438 20 H 2.105956 5.096067 4.829338 5.955228 6.441049 21 H 2.076930 4.298557 3.654020 5.294683 5.588720 22 H 2.003154 5.411085 4.922348 6.552056 7.108851 16 17 18 19 20 16 H 0.000000 17 H 1.803935 0.000000 18 H 1.816827 1.814467 0.000000 19 C 6.319676 5.675907 7.160612 0.000000 20 H 6.751516 5.829013 7.374203 1.094862 0.000000 21 H 5.632514 5.064714 6.633778 1.095413 1.805102 22 H 7.180367 6.682344 8.131753 1.094648 1.817696 21 22 21 H 0.000000 22 H 1.814483 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 0.762756 1.021775 0.868238 2 1 0 0.919989 1.306039 1.931752 3 6 0 1.141900 2.110797 -0.133391 4 1 0 2.112315 2.484735 -0.362158 5 6 0 -0.119314 2.326487 -0.538626 6 1 0 -0.617899 2.959335 -1.233655 7 6 0 -0.723065 1.270193 0.386171 8 1 0 -1.373363 1.674579 1.191848 9 6 0 1.316833 -0.362092 0.656957 10 8 0 1.032416 -1.364703 1.268607 11 8 0 2.265730 -0.343293 -0.332161 12 6 0 -1.404622 0.124198 -0.316307 13 8 0 -1.126647 -0.435318 -1.347600 14 8 0 -2.507946 -0.218988 0.431920 15 6 0 -3.282667 -1.359923 -0.028062 16 1 0 -3.465688 -1.287747 -1.105254 17 1 0 -2.729694 -2.273516 0.214121 18 1 0 -4.206081 -1.274928 0.553817 19 6 0 2.832624 -1.628448 -0.713473 20 1 0 3.098840 -2.209681 0.175357 21 1 0 2.094557 -2.160176 -1.323763 22 1 0 3.711935 -1.338145 -1.297246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3317854 0.7317032 0.5785515 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.441400611767 1.930874920682 1.640732656412 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 1.738526616231 2.468055572059 3.650482597261 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 2.157877904892 3.988828264035 -0.252071742747 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 3.991696373792 4.695468582799 -0.684378827151 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 -0.225470389205 4.396423228179 -1.017855595247 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 H6 Shell 6 S 6 bf 15 - 15 -1.167660652099 5.592332569474 -2.331270927059 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 C7 Shell 7 SP 6 bf 16 - 19 -1.366394233756 2.400316550649 0.729758272395 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 H8 Shell 8 S 6 bf 20 - 20 -2.595279509910 3.164495651022 2.252266979332 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 2.488453583343 -0.684254443928 1.241468593717 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 1.950983345739 -2.578915580113 2.397320476670 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 4.281609293118 -0.648730061742 -0.627693232960 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 -2.654351107882 0.234701054567 -0.597732883854 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 O13 Shell 13 SP 6 bf 37 - 40 -2.129055167376 -0.822632247494 -2.546594434032 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 O14 Shell 14 SP 6 bf 41 - 44 -4.739331061677 -0.413827058322 0.816210068270 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 C15 Shell 15 SP 6 bf 45 - 48 -6.203342013004 -2.569882817833 -0.053029824445 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 H16 Shell 16 S 6 bf 49 - 49 -6.549201966412 -2.433488609678 -2.088627581439 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 H17 Shell 17 S 6 bf 50 - 50 -5.158373844183 -4.296321754233 0.404630652610 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 H18 Shell 18 S 6 bf 51 - 51 -7.948341160035 -2.409264774032 1.046561907185 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 C19 Shell 19 SP 6 bf 52 - 55 5.352882936663 -3.077319883756 -1.348268784062 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 5.855959667420 -4.175691324420 0.331376608131 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 3.958139690400 -4.082140548083 -2.501548827484 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 7.014539749452 -2.528727019106 -2.451439757994 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 428.8360352411 Hartrees. Integral buffers will be 262144 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=907364. 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) = -0.206828165184 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9948 ********************************************************************** 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 -0.69544 -0.66994 -0.65098 -0.63183 Alpha occ. eigenvalues -- -0.61757 -0.61141 -0.59637 -0.58290 -0.54711 Alpha occ. eigenvalues -- -0.54344 -0.52640 -0.52055 -0.51127 -0.48550 Alpha occ. eigenvalues -- -0.47914 -0.47412 -0.45664 -0.42034 -0.41844 Alpha occ. eigenvalues -- -0.41671 -0.40492 -0.38702 Alpha virt. eigenvalues -- 0.00990 0.01179 0.02195 0.04090 0.04545 Alpha virt. eigenvalues -- 0.08463 0.09239 0.10287 0.11082 0.12234 Alpha virt. eigenvalues -- 0.12770 0.13495 0.15933 0.16843 0.17928 Alpha virt. eigenvalues -- 0.18532 0.19035 0.19258 0.19368 0.19420 Alpha virt. eigenvalues -- 0.19464 0.20826 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 0.17309 0.06205 0.39363 -0.08484 -0.01735 2 1PX -0.01940 0.03050 -0.06138 0.05017 0.02176 3 1PY -0.03513 -0.07470 0.09486 -0.02187 -0.00912 4 1PZ -0.03800 0.01400 -0.11374 -0.00638 -0.00977 5 2 H 1S 0.05760 0.02969 0.12864 -0.03961 -0.01093 6 3 C 1S 0.10730 -0.00982 0.39298 -0.06886 -0.02089 7 1PX -0.05131 0.01000 -0.16389 0.04332 0.01827 8 1PY -0.03409 -0.00713 -0.07206 0.00336 -0.00422 9 1PZ 0.01396 0.00558 0.04298 -0.00881 0.00138 10 4 H 1S 0.02479 -0.00123 0.10199 -0.01284 -0.00230 11 5 C 1S 0.11687 -0.02543 0.38136 -0.08635 -0.03481 12 1PX 0.01325 0.00452 0.08952 -0.01081 -0.00621 13 1PY -0.05281 0.01076 -0.10845 0.02333 0.00876 14 1PZ 0.03566 -0.00210 0.12184 -0.03261 -0.00602 15 6 H 1S 0.02977 -0.00949 0.09584 -0.02267 -0.01027 16 7 C 1S 0.18497 -0.04195 0.37326 -0.13827 0.00122 17 1PX 0.02536 0.02498 0.14916 -0.00145 -0.04568 18 1PY -0.04910 0.02120 0.06565 0.00399 -0.02105 19 1PZ -0.05077 0.03644 -0.02683 -0.01119 0.01599 20 8 H 1S 0.05327 -0.01049 0.12390 -0.06466 0.01753 21 9 C 1S 0.30330 0.40713 0.05101 0.04186 0.04274 22 1PX -0.02712 -0.00935 0.01117 0.17984 0.14023 23 1PY -0.09908 -0.22045 0.18707 0.05356 0.05852 24 1PZ 0.04292 0.08929 -0.08656 -0.20316 -0.16212 25 10 O 1S 0.32643 0.54408 -0.22373 -0.23204 -0.19580 26 1PX 0.04244 0.07793 -0.02260 0.02256 0.01587 27 1PY 0.15067 0.22503 -0.04113 -0.07376 -0.05760 28 1PZ -0.09685 -0.14811 0.03171 -0.00016 0.00202 29 11 O 1S 0.14484 0.21321 0.10965 0.59054 0.47432 30 1PX -0.05781 -0.06523 -0.04326 -0.03983 -0.03420 31 1PY -0.03897 -0.07977 0.03512 -0.11418 -0.08730 32 1PZ 0.06458 0.08864 0.02824 0.06080 0.05085 33 12 C 1S 0.41807 -0.26965 -0.03077 -0.07047 0.06995 34 1PX 0.03691 0.00187 0.08035 0.13385 -0.20044 35 1PY -0.10690 0.09300 0.13751 -0.03545 -0.01057 36 1PZ -0.16700 0.13471 0.09547 -0.19651 0.20311 37 13 O 1S 0.51084 -0.37050 -0.19089 0.24873 -0.24863 38 1PX -0.06446 0.05426 0.04588 0.01024 -0.02766 39 1PY 0.12290 -0.08240 -0.00805 0.04085 -0.05351 40 1PZ 0.23498 -0.16013 -0.05869 0.04111 -0.03960 41 14 O 1S 0.17427 -0.14003 -0.15105 -0.44847 0.61098 42 1PX 0.07610 -0.04571 0.00652 -0.04954 0.04667 43 1PY -0.01675 0.01980 0.05144 0.02745 -0.06058 44 1PZ -0.09736 0.07454 0.05472 0.07733 -0.11389 45 15 C 1S 0.06501 -0.05738 -0.08335 -0.12830 0.19803 46 1PX 0.04195 -0.03271 -0.03122 -0.05815 0.08339 47 1PY 0.03305 -0.02815 -0.03468 -0.07471 0.10706 48 1PZ -0.00789 0.00462 -0.00452 -0.02341 0.03217 49 16 H 1S 0.03590 -0.03001 -0.03565 -0.04518 0.07194 50 17 H 1S 0.02829 -0.02373 -0.03190 -0.04585 0.07134 51 18 H 1S 0.01410 -0.01406 -0.02717 -0.04364 0.06804 52 19 C 1S 0.04681 0.08623 -0.00979 0.19780 0.15517 53 1PX -0.02549 -0.03921 -0.00485 -0.06112 -0.04841 54 1PY 0.02178 0.03672 0.01033 0.11322 0.09023 55 1PZ 0.02324 0.03752 0.00094 0.04538 0.03609 56 20 H 1S 0.02539 0.04517 -0.00748 0.07183 0.05613 57 21 H 1S 0.02036 0.03544 -0.00441 0.07142 0.05560 58 22 H 1S 0.01006 0.02116 -0.00421 0.06843 0.05364 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 0.18538 -0.14935 0.35728 -0.19663 0.18462 2 1PX 0.12230 -0.06482 -0.01964 -0.15452 -0.15509 3 1PY -0.03210 0.17370 -0.13066 -0.02778 0.14633 4 1PZ -0.01593 -0.03255 0.10066 -0.00733 0.11635 5 2 H 1S 0.07577 -0.06290 0.18901 -0.10471 0.15636 6 3 C 1S 0.14714 0.19623 -0.22913 -0.27023 -0.16041 7 1PX 0.02460 -0.10638 0.08605 -0.06202 -0.04047 8 1PY -0.03639 0.07087 -0.12225 0.01268 -0.08012 9 1PZ 0.02911 -0.05095 0.13210 -0.03331 0.14629 10 4 H 1S 0.06943 0.06108 -0.10508 -0.14933 -0.13138 11 5 C 1S -0.02316 0.26834 -0.33466 0.05853 -0.15673 12 1PX 0.09555 0.07451 -0.09571 -0.18045 -0.07779 13 1PY 0.02840 0.00944 -0.06156 -0.05645 -0.07691 14 1PZ -0.00505 0.02398 0.04087 0.01132 0.13259 15 6 H 1S -0.02232 0.10271 -0.16720 0.04893 -0.13052 16 7 C 1S -0.26714 -0.02379 0.13418 0.35489 0.16660 17 1PX 0.15034 0.06860 0.03117 -0.12491 0.11250 18 1PY 0.07476 0.13843 -0.12521 -0.02532 0.10035 19 1PZ 0.04084 -0.04008 0.11028 -0.06058 0.17438 20 8 H 1S -0.13262 -0.02221 0.06738 0.16312 0.13094 21 9 C 1S 0.18611 -0.26939 0.13199 -0.06943 -0.24849 22 1PX 0.02405 -0.03255 -0.12162 0.03332 -0.05645 23 1PY 0.13154 -0.18230 0.18484 -0.09253 -0.02839 24 1PZ -0.03182 0.07402 0.07639 -0.05339 0.07997 25 10 O 1S -0.08306 0.16645 -0.16932 0.05279 0.21196 26 1PX 0.00458 0.00090 -0.03300 -0.00021 -0.06737 27 1PY 0.04772 -0.06790 0.07279 -0.03562 -0.10229 28 1PZ -0.00681 0.01511 0.01471 -0.01108 0.11044 29 11 O 1S -0.00192 -0.05696 -0.19701 0.13878 0.25256 30 1PX -0.13109 0.20578 0.05881 -0.03177 0.19407 31 1PY 0.14509 -0.20841 -0.08077 0.02999 -0.01558 32 1PZ 0.11650 -0.17946 -0.05233 0.01672 -0.18982 33 12 C 1S -0.29557 -0.15362 0.04109 0.15726 -0.22393 34 1PX 0.01698 0.02051 0.07896 0.12973 0.04474 35 1PY -0.13971 -0.03402 0.03381 0.17657 -0.02291 36 1PZ -0.16436 -0.09708 0.03379 0.04878 -0.04686 37 13 O 1S 0.13847 0.06643 -0.03789 -0.14045 0.22191 38 1PX -0.00254 0.00028 0.02214 0.02617 0.05554 39 1PY -0.05367 -0.01813 0.00604 0.06625 -0.06317 40 1PZ -0.05401 -0.03714 0.01860 0.03800 -0.12736 41 14 O 1S -0.00181 -0.02421 -0.11389 -0.25996 0.18400 42 1PX -0.26519 -0.16792 -0.03107 -0.05544 -0.16768 43 1PY -0.24432 -0.14285 -0.04754 -0.05963 -0.05736 44 1PZ 0.00473 0.00323 0.00693 -0.01415 0.12050 45 15 C 1S 0.41693 0.27599 0.18473 0.40186 -0.11298 46 1PX 0.00131 -0.00736 -0.03024 -0.07788 0.03357 47 1PY 0.03048 0.01164 -0.04143 -0.09852 0.10843 48 1PZ 0.03088 0.01682 -0.00761 -0.02978 0.08794 49 16 H 1S 0.17077 0.11541 0.08800 0.19979 -0.10005 50 17 H 1S 0.17485 0.11721 0.09296 0.20163 -0.08368 51 18 H 1S 0.19335 0.13081 0.09415 0.20710 -0.03926 52 19 C 1S -0.26243 0.42355 0.37403 -0.22063 -0.15790 53 1PX -0.00083 0.01210 0.04638 -0.03382 -0.02694 54 1PY -0.02769 0.02410 -0.07308 0.05672 0.19542 55 1PZ 0.00507 -0.01451 -0.03770 0.02268 -0.00102 56 20 H 1S -0.10717 0.17791 0.17736 -0.11017 -0.13640 57 21 H 1S -0.10982 0.18114 0.18209 -0.10923 -0.11736 58 22 H 1S -0.12150 0.20042 0.19104 -0.11440 -0.05907 11 12 13 14 15 O O O O O Eigenvalues -- -0.76900 -0.69544 -0.66994 -0.65098 -0.63183 1 1 C 1S 0.09844 0.15861 -0.01657 0.04947 0.08192 2 1PX 0.07179 0.06968 0.01689 -0.14028 0.16901 3 1PY 0.16499 -0.14607 -0.21486 0.08948 0.11898 4 1PZ -0.00346 0.22121 -0.15640 -0.19303 0.08254 5 2 H 1S 0.07533 0.18531 -0.13489 -0.09942 0.12672 6 3 C 1S 0.32120 -0.19326 0.03257 -0.15488 -0.04945 7 1PX 0.19634 -0.15666 0.04613 -0.31531 0.03731 8 1PY -0.00765 0.03562 -0.03293 -0.18876 -0.09213 9 1PZ 0.06172 -0.03232 -0.11821 0.09238 0.10846 10 4 H 1S 0.24757 -0.16917 0.05186 -0.31845 -0.03777 11 5 C 1S -0.28212 0.29532 0.00361 -0.01656 0.01420 12 1PX 0.21339 -0.12423 0.04153 0.06572 -0.14078 13 1PY -0.02349 0.18094 -0.05583 -0.17175 -0.03346 14 1PZ 0.04947 -0.17335 -0.12133 0.13076 -0.01803 15 6 H 1S -0.21861 0.31762 0.01766 -0.14883 0.04565 16 7 C 1S -0.11893 -0.18562 -0.05780 -0.10299 -0.03846 17 1PX -0.01854 0.05227 0.06022 0.33065 -0.03790 18 1PY -0.17103 0.06670 -0.25976 0.01537 0.05045 19 1PZ 0.05352 -0.03641 -0.25221 -0.10563 -0.16897 20 8 H 1S -0.06356 -0.10348 -0.22096 -0.22601 -0.07160 21 9 C 1S -0.20477 0.01719 0.02366 -0.05117 -0.09414 22 1PX -0.02758 -0.12566 -0.23279 -0.03378 0.26802 23 1PY -0.01384 0.16363 0.12198 -0.07464 0.10035 24 1PZ 0.05796 0.20422 0.03700 -0.17547 0.05654 25 10 O 1S 0.20705 -0.01809 0.01947 0.07299 0.22673 26 1PX -0.04952 -0.08215 -0.18100 -0.05077 0.15230 27 1PY -0.10298 0.12382 0.06880 -0.14489 -0.21676 28 1PZ 0.09601 0.13353 0.03523 -0.09381 0.23749 29 11 O 1S 0.16546 0.14316 0.10413 -0.04155 0.00998 30 1PX 0.15337 0.23018 0.09278 -0.16725 0.06411 31 1PY 0.01988 0.00799 0.05033 -0.04384 0.19410 32 1PZ -0.14909 -0.17226 -0.24654 -0.01493 0.25481 33 12 C 1S 0.21442 0.03378 0.10672 0.03301 0.09122 34 1PX -0.06371 -0.16018 0.30730 -0.02389 -0.01668 35 1PY -0.04531 -0.12303 0.13095 -0.20898 0.16523 36 1PZ 0.07562 -0.01885 -0.02989 -0.04356 -0.20844 37 13 O 1S -0.18679 -0.09699 -0.15675 -0.21252 -0.19796 38 1PX -0.07245 -0.13182 0.19371 -0.07526 -0.10160 39 1PY 0.01952 -0.03236 0.18635 -0.02756 0.29241 40 1PZ 0.13914 0.06950 0.14108 0.21890 0.08835 41 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-0.58290 -0.54711 1 1 C 1S 0.02216 -0.03272 -0.07596 0.14549 0.01519 2 1PX 0.06078 0.01074 -0.00281 0.04302 -0.25340 3 1PY -0.11554 -0.03965 -0.06904 0.12656 -0.16145 4 1PZ -0.16033 -0.13001 -0.21958 0.12220 0.05384 5 2 H 1S -0.10305 -0.10601 -0.19522 0.17623 -0.00943 6 3 C 1S -0.04340 0.02277 -0.01504 -0.04340 -0.01019 7 1PX 0.00888 -0.02385 -0.20475 -0.14415 -0.08716 8 1PY -0.09650 -0.05927 -0.11100 -0.06329 0.15927 9 1PZ -0.02034 0.00635 -0.03501 0.06711 -0.18137 10 4 H 1S -0.03416 -0.01759 -0.15405 -0.14197 0.00377 11 5 C 1S 0.03696 -0.05662 -0.02197 0.04268 0.00180 12 1PX -0.06423 0.02799 0.14252 0.05083 0.21615 13 1PY 0.00355 -0.12772 -0.19330 0.04520 0.14562 14 1PZ -0.07343 0.09602 0.10659 -0.10178 -0.09977 15 6 H 1S 0.07282 -0.13012 -0.18197 0.07094 0.03556 16 7 C 1S -0.00614 0.00515 -0.01898 -0.17753 0.02087 17 1PX -0.02284 0.00454 0.09269 0.07908 0.09302 18 1PY -0.00823 0.08336 -0.05052 -0.19466 -0.20840 19 1PZ -0.02264 -0.07598 -0.15178 -0.14556 0.24900 20 8 H 1S -0.00235 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-0.54344 -0.52640 -0.52055 -0.51127 -0.48550 1 1 C 1S 0.08127 -0.05959 0.01893 -0.02127 0.08188 2 1PX 0.03590 -0.03131 0.06729 0.12529 -0.08813 3 1PY -0.05635 -0.10504 0.23064 -0.10555 -0.07880 4 1PZ -0.12325 0.12062 -0.03157 -0.27871 -0.11349 5 2 H 1S -0.04737 0.03116 0.03847 -0.21618 -0.06228 6 3 C 1S 0.00720 0.00494 -0.00859 0.01250 -0.00164 7 1PX 0.25195 -0.16417 0.13949 0.14722 -0.00416 8 1PY -0.11457 0.10890 -0.12394 -0.13764 -0.05406 9 1PZ 0.02220 -0.16118 0.17653 0.07091 -0.06416 10 4 H 1S 0.13603 -0.05449 0.03121 0.06022 -0.01175 11 5 C 1S -0.00677 0.00217 0.01063 0.00852 -0.01967 12 1PX -0.23359 0.23768 -0.23407 -0.21187 0.05889 13 1PY -0.05428 -0.05423 -0.00020 -0.07369 0.06809 14 1PZ -0.14365 0.03445 -0.04579 0.04789 -0.16615 15 6 H 1S 0.12069 -0.12321 0.11069 0.02420 0.08440 16 7 C 1S 0.06192 0.03163 -0.00149 0.04304 0.04069 17 1PX 0.04512 -0.03697 0.04825 -0.01813 0.03530 18 1PY -0.10751 -0.13008 -0.01480 0.22331 -0.20617 19 1PZ -0.20297 -0.02050 -0.13919 -0.01058 0.09820 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30 O O O O O Eigenvalues -- -0.47914 -0.47412 -0.45664 -0.42034 -0.41844 1 1 C 1S -0.00753 -0.06416 -0.06795 0.04291 -0.01254 2 1PX -0.14788 0.43848 -0.14640 0.14530 0.03383 3 1PY 0.12071 0.03962 -0.20213 -0.12607 0.02129 4 1PZ 0.10821 0.14638 0.34166 0.08962 0.01444 5 2 H 1S 0.08474 0.12756 0.16411 0.09505 0.01225 6 3 C 1S -0.01638 0.04169 -0.06002 -0.00116 0.00498 7 1PX 0.08224 -0.22747 0.17639 -0.02348 -0.00885 8 1PY 0.01675 -0.00091 0.28834 -0.16987 -0.00698 9 1PZ -0.00625 0.07132 -0.21434 -0.26899 0.00867 10 4 H 1S 0.06060 -0.15461 0.21830 -0.01879 -0.00745 11 5 C 1S 0.00236 0.04134 0.05629 0.02320 0.00543 12 1PX -0.07221 0.13690 -0.11861 0.09361 -0.00021 13 1PY -0.05761 -0.06355 -0.28202 -0.24468 -0.01922 14 1PZ -0.03294 0.16984 0.23154 -0.17224 0.00298 15 6 H 1S 0.01808 -0.14624 -0.18608 -0.05309 -0.00752 16 7 C 1S 0.03470 -0.05547 0.07658 0.04153 0.01044 17 1PX 0.13829 -0.41319 0.21664 -0.15402 -0.02987 18 1PY -0.12618 0.11174 0.18766 -0.01185 -0.02230 19 1PZ -0.15447 -0.17640 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0.00000 0.84337 Gross orbital populations: 1 1 1 C 1S 1.11573 2 1PX 0.98972 3 1PY 1.00202 4 1PZ 1.10813 5 2 H 1S 0.81489 6 3 C 1S 1.12389 7 1PX 1.04100 8 1PY 0.96906 9 1PZ 0.97014 10 4 H 1S 0.82928 11 5 C 1S 1.12335 12 1PX 0.99761 13 1PY 1.00681 14 1PZ 1.01677 15 6 H 1S 0.82965 16 7 C 1S 1.11596 17 1PX 0.99755 18 1PY 1.01831 19 1PZ 1.07661 20 8 H 1S 0.81145 21 9 C 1S 1.09563 22 1PX 0.72490 23 1PY 0.84639 24 1PZ 0.71766 25 10 O 1S 1.85159 26 1PX 1.64596 27 1PY 1.45251 28 1PZ 1.55567 29 11 O 1S 1.84868 30 1PX 1.56865 31 1PY 1.41605 32 1PZ 1.57777 33 12 C 1S 1.09747 34 1PX 0.74570 35 1PY 0.77725 36 1PZ 0.76461 37 13 O 1S 1.85061 38 1PX 1.70438 39 1PY 1.58317 40 1PZ 1.35207 41 14 O 1S 1.84971 42 1PX 1.46368 43 1PY 1.51705 44 1PZ 1.59988 45 15 C 1S 1.10555 46 1PX 1.02382 47 1PY 0.91950 48 1PZ 1.12916 49 16 H 1S 0.84797 50 17 H 1S 0.84876 51 18 H 1S 0.84344 52 19 C 1S 1.10658 53 1PX 1.08368 54 1PY 0.87179 55 1PZ 1.11777 56 20 H 1S 0.84746 57 21 H 1S 0.84620 58 22 H 1S 0.84337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215602 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.814887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104098 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829280 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144543 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829650 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 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7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 6.490234 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430326 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178022 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847966 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848761 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843443 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.179824 0.000000 0.000000 0.000000 20 H 0.000000 0.847455 0.000000 0.000000 21 H 0.000000 0.000000 0.846198 0.000000 22 H 0.000000 0.000000 0.000000 0.843371 Mulliken charges: 1 1 C -0.215602 2 H 0.185113 3 C -0.104098 4 H 0.170720 5 C -0.144543 6 H 0.170350 7 C -0.208424 8 H 0.188552 9 C 0.615417 10 O -0.505720 11 O -0.411144 12 C 0.614982 13 O -0.490234 14 O -0.430326 15 C -0.178022 16 H 0.152034 17 H 0.151239 18 H 0.156557 19 C -0.179824 20 H 0.152545 21 H 0.153802 22 H 0.156629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030490 3 C 0.066622 5 C 0.025807 7 C -0.019872 9 C 0.615417 10 O -0.505720 11 O -0.411144 12 C 0.614982 13 O -0.490234 14 O -0.430326 15 C 0.281808 19 C 0.283151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0726 Y= 1.4725 Z= 0.1921 Tot= 1.4867 N-N= 4.288360352411D+02 E-N=-7.730182913799D+02 KE=-3.969742217609D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189871 -1.008774 2 O -1.182426 -0.975342 3 O -1.148487 -1.098640 4 O -1.124933 -0.930682 5 O -1.123943 -0.920293 6 O -0.982920 -0.923708 7 O -0.967784 -0.911775 8 O -0.889689 -0.876108 9 O -0.879319 -0.864744 10 O -0.778597 -0.707850 11 O -0.769001 -0.715966 12 O -0.695443 -0.645280 13 O -0.669945 -0.574834 14 O -0.650979 -0.597785 15 O -0.631832 -0.520080 16 O -0.617573 -0.489534 17 O -0.611410 -0.514435 18 O -0.596366 -0.527774 19 O -0.582902 -0.515604 20 O -0.547108 -0.506011 21 O -0.543442 -0.487001 22 O -0.526403 -0.462790 23 O -0.520546 -0.458410 24 O -0.511266 -0.456160 25 O -0.485495 -0.413039 26 O -0.479144 -0.399179 27 O -0.474124 -0.410768 28 O -0.456636 -0.428231 29 O -0.420336 -0.306624 30 O -0.418444 -0.284143 31 O -0.416708 -0.287463 32 O -0.404917 -0.266750 33 O -0.387015 -0.362935 34 V 0.009895 -0.251297 35 V 0.011789 -0.263551 36 V 0.021948 -0.210979 37 V 0.040900 -0.206280 38 V 0.045451 -0.199909 39 V 0.084629 -0.221938 40 V 0.092392 -0.215274 41 V 0.102872 -0.196914 42 V 0.110816 -0.177137 43 V 0.122340 -0.154049 44 V 0.127704 -0.111516 45 V 0.134954 -0.165819 46 V 0.159325 -0.118214 47 V 0.168434 -0.071046 48 V 0.179282 -0.257144 49 V 0.185323 -0.245563 50 V 0.190351 -0.233636 51 V 0.192581 -0.248490 52 V 0.193681 -0.250182 53 V 0.194205 -0.227456 54 V 0.194641 -0.233127 55 V 0.208258 -0.266228 56 V 0.208767 -0.253271 57 V 0.209169 -0.269668 58 V 0.210460 -0.226772 Total kinetic energy from orbitals=-3.969742217609D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002735 -0.000041220 -0.000043790 2 1 0.000003842 -0.000004780 -0.000005696 3 6 -0.000039340 -0.000027783 -0.000054444 4 1 -0.000005552 -0.000003367 -0.000007395 5 6 -0.000040192 -0.000009309 0.000007222 6 1 -0.000004866 -0.000000012 0.000003890 7 6 -0.000005910 -0.000017000 0.000024449 8 1 0.000003387 -0.000003014 0.000003146 9 6 -0.000001411 -0.000076439 -0.000059955 10 8 -0.000135894 -0.000057583 -0.000268083 11 8 0.000202108 0.000005915 0.000109231 12 6 -0.000040160 0.000002846 0.000039908 13 8 -0.000069453 -0.000026328 0.000084930 14 8 -0.000067655 0.000094328 0.000028956 15 6 -0.000086071 0.000106999 0.000034121 16 1 -0.000008022 0.000010030 0.000002908 17 1 -0.000010175 0.000008756 0.000002140 18 1 -0.000005019 0.000011104 0.000003060 19 6 0.000241359 0.000018810 0.000072371 20 1 0.000016599 0.000003012 0.000005571 21 1 0.000029512 -0.000000163 0.000003652 22 1 0.000020178 0.000005196 0.000013809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268083 RMS 0.000065619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640135 RMS 0.000224055 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 -- first step. ITU= 0 Eigenvalues --- 0.00536 0.00672 0.00692 0.00957 0.00958 Eigenvalues --- 0.00980 0.01015 0.01136 0.01809 0.02002 Eigenvalues --- 0.02078 0.03398 0.03757 0.05178 0.06315 Eigenvalues --- 0.06783 0.07621 0.08633 0.10268 0.10275 Eigenvalues --- 0.10664 0.10918 0.10927 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20004 0.24043 0.24989 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26691 Eigenvalues --- 0.29605 0.31645 0.31800 0.32387 0.32437 Eigenvalues --- 0.34194 0.34238 0.34240 0.34257 0.34268 Eigenvalues --- 0.34281 0.37537 0.37753 0.37891 0.37996 Eigenvalues --- 0.49735 0.50822 0.51054 1.00711 1.01974 RFO step: Lambda=-2.13939158D-04 EMin= 5.36004136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06954492 RMS(Int)= 0.00078552 Iteration 2 RMS(Cart)= 0.00180243 RMS(Int)= 0.00004573 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10141 -0.00001 0.00000 -0.00002 -0.00002 2.10140 R2 2.88639 -0.00004 0.00000 0.00003 0.00003 2.88641 R3 2.98897 0.00036 0.00000 0.00096 0.00095 2.98993 R4 2.84511 0.00016 0.00000 0.00050 0.00050 2.84560 R5 2.01224 0.00000 0.00000 -0.00001 -0.00001 2.01223 R6 2.53632 -0.00007 0.00000 0.00010 0.00011 2.53642 R7 2.01072 0.00000 0.00000 0.00000 0.00000 2.01071 R8 2.88796 0.00001 0.00000 -0.00007 -0.00006 2.88790 R9 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 R10 2.84797 -0.00002 0.00000 -0.00007 -0.00007 2.84790 R11 2.28355 -0.00008 0.00000 -0.00008 -0.00008 2.28347 R12 2.59045 0.00015 0.00000 0.00030 0.00030 2.59075 R13 2.75044 0.00001 0.00000 0.00003 0.00003 2.75046 R14 2.27859 -0.00005 0.00000 -0.00005 -0.00005 2.27853 R15 2.60134 0.00019 0.00000 0.00037 0.00037 2.60171 R16 2.74727 -0.00002 0.00000 -0.00006 -0.00006 2.74721 R17 2.06927 0.00000 0.00000 0.00000 0.00000 2.06927 R18 2.06930 -0.00001 0.00000 -0.00003 -0.00003 2.06927 R19 2.06880 0.00001 0.00000 0.00003 0.00003 2.06882 R20 2.06899 0.00001 0.00000 0.00002 0.00002 2.06901 R21 2.07003 -0.00003 0.00000 -0.00007 -0.00007 2.06996 R22 2.06858 0.00001 0.00000 0.00002 0.00002 2.06861 A1 1.99304 0.00009 0.00000 0.00140 0.00140 1.99444 A2 1.96509 -0.00029 0.00000 -0.00389 -0.00389 1.96121 A3 1.89351 -0.00009 0.00000 -0.00075 -0.00076 1.89275 A4 1.49205 -0.00002 0.00000 -0.00009 -0.00012 1.49193 A5 2.06233 -0.00031 0.00000 -0.00396 -0.00395 2.05838 A6 2.03454 0.00064 0.00000 0.00757 0.00759 2.04213 A7 2.23633 -0.00001 0.00000 -0.00008 -0.00007 2.23626 A8 1.65020 0.00003 0.00000 0.00011 0.00005 1.65025 A9 2.39656 -0.00001 0.00000 -0.00015 -0.00014 2.39642 A10 2.39370 -0.00005 0.00000 -0.00006 -0.00006 2.39364 A11 1.64833 0.00012 0.00000 0.00026 0.00021 1.64854 A12 2.24114 -0.00007 0.00000 -0.00014 -0.00014 2.24100 A13 1.49259 -0.00013 0.00000 -0.00015 -0.00020 1.49239 A14 1.96688 -0.00004 0.00000 -0.00110 -0.00109 1.96578 A15 2.03472 0.00046 0.00000 0.00516 0.00517 2.03988 A16 2.00236 0.00008 0.00000 -0.00248 -0.00248 1.99988 A17 2.00664 0.00009 0.00000 0.00307 0.00307 2.00971 A18 1.92828 -0.00036 0.00000 -0.00347 -0.00348 1.92480 A19 2.22054 0.00029 0.00000 0.00073 0.00047 2.22101 A20 1.92133 -0.00033 0.00000 -0.00178 -0.00204 1.91930 A21 2.14067 0.00003 0.00000 -0.00035 -0.00060 2.14007 A22 2.03369 0.00035 0.00000 0.00139 0.00139 2.03509 A23 2.27478 0.00038 0.00000 0.00142 0.00135 2.27614 A24 1.87411 -0.00056 0.00000 -0.00236 -0.00243 1.87169 A25 2.13410 0.00017 0.00000 0.00057 0.00050 2.13460 A26 2.03845 0.00040 0.00000 0.00161 0.00161 2.04007 A27 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A28 1.89197 0.00001 0.00000 0.00011 0.00011 1.89208 A29 1.79301 -0.00002 0.00000 -0.00013 -0.00013 1.79288 A30 1.93581 0.00001 0.00000 0.00010 0.00010 1.93591 A31 1.95710 -0.00001 0.00000 -0.00008 -0.00008 1.95702 A32 1.95322 0.00000 0.00000 -0.00001 -0.00001 1.95321 A33 1.92919 -0.00001 0.00000 -0.00007 -0.00007 1.92912 A34 1.88824 0.00003 0.00000 0.00024 0.00024 1.88849 A35 1.79099 -0.00002 0.00000 -0.00014 -0.00014 1.79085 A36 1.93738 0.00001 0.00000 0.00010 0.00010 1.93748 A37 1.95888 -0.00002 0.00000 -0.00019 -0.00019 1.95868 A38 1.95288 0.00001 0.00000 0.00006 0.00006 1.95293 D1 1.19069 0.00010 0.00000 -0.00171 -0.00171 1.18899 D2 -1.96357 0.00027 0.00000 -0.00997 -0.00996 -1.97354 D3 -3.12432 -0.00022 0.00000 -0.00590 -0.00590 -3.13022 D4 0.00461 -0.00006 0.00000 -0.01416 -0.01416 -0.00955 D5 -1.06796 0.00045 0.00000 0.00199 0.00199 -1.06597 D6 2.06096 0.00061 0.00000 -0.00627 -0.00627 2.05469 D7 1.99185 0.00011 0.00000 0.01352 0.01351 2.00537 D8 -0.01461 0.00009 0.00000 0.01641 0.01641 0.00181 D9 -2.27126 0.00022 0.00000 0.01770 0.01769 -2.25357 D10 -0.00404 0.00005 0.00000 0.01243 0.01243 0.00839 D11 -2.01050 0.00002 0.00000 0.01532 0.01533 -1.99517 D12 2.01602 0.00015 0.00000 0.01661 0.01661 2.03263 D13 -2.08680 0.00028 0.00000 0.01553 0.01553 -2.07127 D14 2.18993 0.00026 0.00000 0.01842 0.01843 2.20835 D15 -0.06673 0.00039 0.00000 0.01971 0.01971 -0.04703 D16 0.96405 0.00020 0.00000 0.02516 0.02516 0.98921 D17 -2.13965 0.00063 0.00000 0.06674 0.06674 -2.07291 D18 -3.01525 -0.00004 0.00000 0.02275 0.02278 -2.99247 D19 0.16423 0.00039 0.00000 0.06434 0.06436 0.22859 D20 -1.27568 0.00016 0.00000 0.02502 0.02500 -1.25068 D21 1.90381 0.00059 0.00000 0.06660 0.06658 1.97038 D22 -3.13994 -0.00016 0.00000 0.00344 0.00344 -3.13650 D23 -0.00477 0.00006 0.00000 0.01465 0.01465 0.00989 D24 -0.01304 0.00003 0.00000 -0.00614 -0.00614 -0.01919 D25 3.12213 0.00025 0.00000 0.00507 0.00507 3.12720 D26 0.00460 -0.00006 0.00000 -0.01415 -0.01415 -0.00954 D27 1.97599 -0.00015 0.00000 -0.01571 -0.01572 1.96027 D28 -2.04264 -0.00051 0.00000 -0.02028 -0.02028 -2.06292 D29 3.14062 0.00013 0.00000 -0.00441 -0.00441 3.13621 D30 -1.17118 0.00004 0.00000 -0.00598 -0.00598 -1.17716 D31 1.09338 -0.00032 0.00000 -0.01055 -0.01055 1.08284 D32 -1.08484 -0.00004 0.00000 0.00296 0.00297 -1.08188 D33 2.07785 0.00017 0.00000 0.02387 0.02388 2.10173 D34 0.62303 0.00009 0.00000 0.00729 0.00728 0.63031 D35 -2.49746 0.00030 0.00000 0.02820 0.02819 -2.46927 D36 2.92337 -0.00005 0.00000 0.00321 0.00321 2.92658 D37 -0.19713 0.00015 0.00000 0.02412 0.02413 -0.17300 D38 -3.07295 -0.00059 0.00000 -0.03803 -0.03801 -3.11096 D39 0.10447 -0.00018 0.00000 0.00127 0.00125 0.10572 D40 -0.80399 -0.00001 0.00000 0.00089 0.00089 -0.80310 D41 1.32064 0.00001 0.00000 0.00112 0.00112 1.32176 D42 -2.89598 0.00003 0.00000 0.00123 0.00123 -2.89476 D43 -3.08667 -0.00024 0.00000 -0.01680 -0.01680 -3.10346 D44 0.07395 -0.00006 0.00000 0.00203 0.00203 0.07597 D45 -0.81420 -0.00001 0.00000 -0.00012 -0.00012 -0.81432 D46 1.30945 0.00001 0.00000 0.00007 0.00007 1.30952 D47 -2.90415 0.00001 0.00000 0.00004 0.00004 -2.90410 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.284265 0.001800 NO RMS Displacement 0.068597 0.001200 NO Predicted change in Energy=-1.092632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022343 0.876317 0.643687 2 1 0 1.336488 1.235417 1.648141 3 6 0 1.531155 1.730391 -0.515922 4 1 0 2.533491 1.847816 -0.855620 5 6 0 0.312298 2.167864 -0.868842 6 1 0 -0.102248 2.806376 -1.612215 7 6 0 -0.413230 1.403239 0.237676 8 1 0 -0.870210 2.046057 1.020927 9 6 0 1.248941 -0.610870 0.577003 10 8 0 0.799214 -1.453254 1.317456 11 8 0 2.148751 -0.903319 -0.415145 12 6 0 -1.406497 0.375180 -0.239505 13 8 0 -1.372246 -0.360750 -1.193999 14 8 0 -2.486846 0.425391 0.612441 15 6 0 -3.560117 -0.524699 0.369869 16 1 0 -3.819202 -0.544506 -0.693864 17 1 0 -3.231478 -1.512063 0.710686 18 1 0 -4.374979 -0.130345 0.985511 19 6 0 2.444675 -2.311774 -0.632199 20 1 0 2.624120 -2.817908 0.321935 21 1 0 1.598136 -2.761545 -1.162221 22 1 0 3.343306 -2.273737 -1.256135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112011 0.000000 3 C 1.527424 2.228467 0.000000 4 H 2.339936 2.841948 1.064828 0.000000 5 C 2.111871 2.872913 1.342218 2.244170 0.000000 6 H 3.174731 3.894585 2.242232 2.904890 1.064024 7 C 1.582201 2.253684 2.110823 3.174289 1.528211 8 H 2.256625 2.433115 2.868467 3.891774 2.232575 9 C 1.505829 2.136300 2.599160 3.122117 3.269424 10 O 2.435293 2.761696 3.746012 4.315905 4.257873 11 O 2.357335 3.080765 2.707029 2.812612 3.607016 12 C 2.632571 3.439067 3.246969 4.251089 2.562038 13 O 3.262128 4.238248 3.641757 4.499671 3.055700 14 O 3.538180 4.043106 4.372707 5.420542 3.614640 15 C 4.799662 5.358053 5.638360 6.653022 4.876464 16 H 5.219994 5.935845 5.816627 6.790146 4.945389 17 H 4.878918 5.412373 5.890734 6.853974 5.347441 18 H 5.501027 5.909758 6.371740 7.418210 5.539943 19 C 3.716832 4.360114 4.145737 4.166533 4.966909 20 H 4.039371 4.454914 4.752220 4.812882 5.623201 21 H 4.102059 4.893087 4.538686 4.713290 5.102796 22 H 4.349601 4.977579 4.456999 4.219409 5.391180 6 7 8 9 10 6 H 0.000000 7 C 2.342563 0.000000 8 H 2.846276 1.111543 0.000000 9 C 4.277377 2.633361 3.427409 0.000000 10 O 5.247861 3.285650 3.888454 1.208361 0.000000 11 O 4.501311 3.508580 4.458166 1.370964 2.263976 12 C 3.081576 1.507045 2.160583 2.947937 3.260745 13 O 3.437802 2.465981 3.309178 3.173268 3.495169 14 O 4.037882 2.323041 2.325281 3.877009 3.850265 15 C 5.194379 3.692873 3.777335 4.814288 4.556742 16 H 5.087979 4.032632 4.283466 5.225474 5.118691 17 H 5.816946 4.082309 4.281595 4.572108 4.076531 18 H 5.799030 4.313536 4.125699 5.659175 5.350939 19 C 5.800233 4.767140 5.719438 2.405207 2.691794 20 H 6.542674 5.201026 6.029683 2.612889 2.486689 21 H 5.839139 4.832259 5.828542 2.787873 2.915253 22 H 6.148673 5.464721 6.449755 3.242203 3.710656 11 12 13 14 15 11 O 0.000000 12 C 3.782222 0.000000 13 O 3.646699 1.205747 0.000000 14 O 4.930534 1.376766 2.263532 0.000000 15 C 5.775013 2.412301 2.694317 1.453761 0.000000 16 H 5.985224 2.621719 2.504296 2.102928 1.095009 17 H 5.530364 2.791971 2.900016 2.077945 1.095010 18 H 6.717022 3.250862 3.717494 2.003265 1.094775 19 C 1.455483 4.712267 4.323309 5.775907 6.344706 20 H 2.105923 5.172707 4.930174 6.060145 6.595899 21 H 2.077090 4.440526 3.819424 5.476593 5.827379 22 H 2.003065 5.532714 5.089185 6.690855 7.304811 16 17 18 19 20 16 H 0.000000 17 H 1.803981 0.000000 18 H 1.816787 1.814461 0.000000 19 C 6.508702 5.887409 7.340524 0.000000 20 H 6.907720 6.012019 7.526667 1.094872 0.000000 21 H 5.872153 5.328617 6.871250 1.095374 1.805142 22 H 7.389716 6.904803 8.318114 1.094660 1.817596 21 22 21 H 0.000000 22 H 1.814495 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 0.748931 0.997820 0.863855 2 1 0 0.904925 1.261930 1.932723 3 6 0 1.111139 2.110987 -0.117312 4 1 0 2.075860 2.502820 -0.340110 5 6 0 -0.152294 2.309109 -0.524783 6 1 0 -0.659672 2.942312 -1.213091 7 6 0 -0.742528 1.240921 0.395014 8 1 0 -1.387646 1.636742 1.209062 9 6 0 1.327118 -0.371404 0.622094 10 8 0 1.045634 -1.396256 1.197054 11 8 0 2.331002 -0.298019 -0.308699 12 6 0 -1.430307 0.099170 -0.308229 13 8 0 -1.161973 -0.456062 -1.344347 14 8 0 -2.542659 -0.226893 0.434632 15 6 0 -3.341244 -1.347413 -0.034534 16 1 0 -3.521018 -1.263623 -1.111430 17 1 0 -2.808787 -2.274554 0.201999 18 1 0 -4.263509 -1.246307 0.546618 19 6 0 2.967030 -1.552938 -0.681627 20 1 0 3.201812 -2.144111 0.209516 21 1 0 2.286958 -2.097060 -1.345915 22 1 0 3.867960 -1.217815 -1.205362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3691158 0.7079696 0.5642340 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 427.7557285728 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004836 0.001604 -0.005657 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.206910919374 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 -0.001088353 0.000655780 -0.000505507 2 1 0.000274137 -0.000218735 0.000047805 3 6 -0.000415193 -0.000819848 -0.000792129 4 1 0.000044518 0.000039991 0.000055975 5 6 0.000085863 0.000798819 0.000710672 6 1 -0.000027114 -0.000071502 -0.000077860 7 6 0.000493518 -0.001465885 -0.000234686 8 1 0.000092894 0.000179034 0.000186158 9 6 0.002062461 0.000448830 0.002588090 10 8 -0.001120202 -0.000142591 -0.001210182 11 8 -0.000269531 -0.000024825 -0.000629930 12 6 -0.000590747 0.001037746 -0.001112010 13 8 0.000414682 -0.000338151 0.000647232 14 8 -0.000027865 -0.000235905 0.000242685 15 6 0.000095217 0.000044240 0.000081174 16 1 0.000035002 0.000012218 0.000004777 17 1 -0.000022831 -0.000006600 -0.000030112 18 1 0.000002973 0.000009877 -0.000007111 19 6 -0.000105063 0.000119984 -0.000081977 20 1 -0.000025496 0.000028054 0.000031060 21 1 0.000066910 -0.000070292 0.000058786 22 1 0.000024219 0.000019759 0.000027093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588090 RMS 0.000616384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827194 RMS 0.000221502 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= -8.28D-05 DEPred=-1.09D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5321D-01 Trust test= 7.57D-01 RLast= 1.51D-01 DXMaxT set to 4.53D-01 ITU= 1 0 Eigenvalues --- 0.00302 0.00573 0.00674 0.00958 0.00975 Eigenvalues --- 0.00980 0.01135 0.01791 0.01936 0.02020 Eigenvalues --- 0.02857 0.03429 0.03753 0.05073 0.06222 Eigenvalues --- 0.06945 0.07595 0.08805 0.10267 0.10275 Eigenvalues --- 0.10474 0.10919 0.10935 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.20034 0.24246 0.24715 0.24963 Eigenvalues --- 0.24988 0.25000 0.25000 0.25235 0.26697 Eigenvalues --- 0.29607 0.31658 0.31893 0.32388 0.32460 Eigenvalues --- 0.34195 0.34238 0.34240 0.34257 0.34268 Eigenvalues --- 0.34281 0.37543 0.37758 0.37891 0.37996 Eigenvalues --- 0.49721 0.50814 0.51064 1.00717 1.01996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99901843D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82079 0.17921 Iteration 1 RMS(Cart)= 0.05900125 RMS(Int)= 0.00112359 Iteration 2 RMS(Cart)= 0.00161239 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00002746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10140 0.00005 0.00000 0.00010 0.00011 2.10150 R2 2.88641 -0.00001 0.00000 0.00008 0.00007 2.88648 R3 2.98993 -0.00045 -0.00017 -0.00023 -0.00040 2.98953 R4 2.84560 -0.00031 -0.00009 -0.00012 -0.00021 2.84539 R5 2.01223 0.00003 0.00000 0.00005 0.00005 2.01229 R6 2.53642 -0.00017 -0.00002 -0.00007 -0.00009 2.53633 R7 2.01071 0.00002 0.00000 0.00004 0.00004 2.01076 R8 2.88790 -0.00008 0.00001 -0.00037 -0.00035 2.88755 R9 2.10051 0.00020 0.00000 0.00049 0.00049 2.10101 R10 2.84790 -0.00024 0.00001 -0.00072 -0.00071 2.84719 R11 2.28347 -0.00023 0.00001 -0.00029 -0.00028 2.28319 R12 2.59075 0.00021 -0.00005 0.00075 0.00070 2.59144 R13 2.75046 -0.00011 0.00000 -0.00020 -0.00020 2.75026 R14 2.27853 -0.00029 0.00001 -0.00031 -0.00030 2.27823 R15 2.60171 0.00011 -0.00007 0.00070 0.00063 2.60234 R16 2.74721 -0.00013 0.00001 -0.00036 -0.00035 2.74686 R17 2.06927 -0.00001 0.00000 -0.00004 -0.00004 2.06923 R18 2.06927 -0.00001 0.00001 -0.00007 -0.00006 2.06921 R19 2.06882 0.00000 0.00000 0.00003 0.00003 2.06885 R20 2.06901 0.00001 0.00000 0.00005 0.00005 2.06906 R21 2.06996 -0.00005 0.00001 -0.00023 -0.00021 2.06974 R22 2.06861 0.00001 0.00000 0.00004 0.00004 2.06865 A1 1.99444 0.00021 -0.00025 0.00416 0.00390 1.99835 A2 1.96121 0.00015 0.00070 -0.00400 -0.00331 1.95790 A3 1.89275 -0.00014 0.00014 -0.00253 -0.00240 1.89035 A4 1.49193 0.00002 0.00002 -0.00015 -0.00011 1.49182 A5 2.05838 -0.00020 0.00071 -0.00741 -0.00671 2.05167 A6 2.04213 0.00002 -0.00136 0.01095 0.00960 2.05174 A7 2.23626 -0.00001 0.00001 -0.00011 -0.00010 2.23617 A8 1.65025 -0.00004 -0.00001 -0.00001 -0.00002 1.65023 A9 2.39642 0.00005 0.00002 0.00013 0.00015 2.39658 A10 2.39364 0.00004 0.00001 0.00013 0.00013 2.39377 A11 1.64854 -0.00006 -0.00004 -0.00006 -0.00007 1.64846 A12 2.24100 0.00002 0.00003 -0.00007 -0.00005 2.24094 A13 1.49239 0.00008 0.00004 0.00019 0.00021 1.49260 A14 1.96578 -0.00018 0.00020 -0.00282 -0.00263 1.96315 A15 2.03988 0.00010 -0.00093 0.00801 0.00707 2.04695 A16 1.99988 -0.00015 0.00044 -0.00539 -0.00495 1.99493 A17 2.00971 0.00005 -0.00055 0.00532 0.00474 2.01446 A18 1.92480 0.00008 0.00062 -0.00417 -0.00353 1.92127 A19 2.22101 0.00042 -0.00008 0.00353 0.00330 2.22431 A20 1.91930 -0.00037 0.00037 -0.00244 -0.00222 1.91707 A21 2.14007 0.00002 0.00011 0.00091 0.00087 2.14094 A22 2.03509 -0.00009 -0.00025 0.00164 0.00139 2.03648 A23 2.27614 -0.00007 -0.00024 0.00209 0.00178 2.27792 A24 1.87169 -0.00003 0.00043 -0.00297 -0.00260 1.86909 A25 2.13460 0.00012 -0.00009 0.00157 0.00142 2.13602 A26 2.04007 -0.00002 -0.00029 0.00215 0.00186 2.04193 A27 1.92687 -0.00007 0.00000 -0.00038 -0.00038 1.92649 A28 1.89208 0.00006 -0.00002 0.00047 0.00045 1.89253 A29 1.79288 0.00000 0.00002 -0.00017 -0.00015 1.79273 A30 1.93591 -0.00001 -0.00002 0.00003 0.00001 1.93592 A31 1.95702 0.00001 0.00001 -0.00007 -0.00006 1.95696 A32 1.95321 0.00001 0.00000 0.00012 0.00013 1.95334 A33 1.92912 -0.00011 0.00001 -0.00073 -0.00072 1.92840 A34 1.88849 0.00018 -0.00004 0.00128 0.00123 1.88972 A35 1.79085 -0.00003 0.00003 -0.00034 -0.00032 1.79053 A36 1.93748 -0.00005 -0.00002 -0.00014 -0.00015 1.93733 A37 1.95868 0.00001 0.00003 -0.00035 -0.00032 1.95836 A38 1.95293 0.00002 -0.00001 0.00032 0.00031 1.95325 D1 1.18899 -0.00012 0.00031 0.00206 0.00236 1.19134 D2 -1.97354 0.00010 0.00179 0.00244 0.00422 -1.96931 D3 -3.13022 0.00007 0.00106 -0.00200 -0.00094 -3.13116 D4 -0.00955 0.00029 0.00254 -0.00161 0.00093 -0.00863 D5 -1.06597 0.00008 -0.00036 0.00905 0.00870 -1.05727 D6 2.05469 0.00029 0.00112 0.00944 0.01056 2.06526 D7 2.00537 0.00000 -0.00242 0.00547 0.00305 2.00841 D8 0.00181 0.00014 -0.00294 0.01156 0.00862 0.01042 D9 -2.25357 0.00010 -0.00317 0.01287 0.00970 -2.24387 D10 0.00839 -0.00025 -0.00223 0.00142 -0.00081 0.00758 D11 -1.99517 -0.00011 -0.00275 0.00750 0.00476 -1.99042 D12 2.03263 -0.00015 -0.00298 0.00881 0.00584 2.03848 D13 -2.07127 -0.00005 -0.00278 0.00782 0.00503 -2.06624 D14 2.20835 0.00010 -0.00330 0.01391 0.01060 2.21895 D15 -0.04703 0.00006 -0.00353 0.01522 0.01169 -0.03534 D16 0.98921 0.00083 -0.00451 0.10830 0.10380 1.09301 D17 -2.07291 -0.00024 -0.01196 0.08012 0.06814 -2.00477 D18 -2.99247 0.00081 -0.00408 0.10498 0.10092 -2.89155 D19 0.22859 -0.00026 -0.01153 0.07680 0.06527 0.29386 D20 -1.25068 0.00073 -0.00448 0.10712 0.10264 -1.14804 D21 1.97038 -0.00034 -0.01193 0.07894 0.06699 2.03738 D22 -3.13650 -0.00007 -0.00062 0.00078 0.00017 -3.13633 D23 0.00989 -0.00030 -0.00263 0.00167 -0.00096 0.00893 D24 -0.01919 0.00017 0.00110 0.00123 0.00233 -0.01686 D25 3.12720 -0.00005 -0.00091 0.00211 0.00120 3.12840 D26 -0.00954 0.00029 0.00254 -0.00161 0.00092 -0.00862 D27 1.96027 0.00011 0.00282 -0.00522 -0.00240 1.95787 D28 -2.06292 0.00014 0.00363 -0.01148 -0.00785 -2.07076 D29 3.13621 0.00009 0.00079 -0.00084 -0.00005 3.13616 D30 -1.17716 -0.00008 0.00107 -0.00446 -0.00338 -1.18054 D31 1.08284 -0.00006 0.00189 -0.01071 -0.00882 1.07401 D32 -1.08188 0.00029 -0.00053 0.03882 0.03828 -1.04360 D33 2.10173 -0.00028 -0.00428 0.01950 0.01521 2.11694 D34 0.63031 0.00046 -0.00130 0.04651 0.04523 0.67554 D35 -2.46927 -0.00010 -0.00505 0.02719 0.02215 -2.44712 D36 2.92658 0.00038 -0.00058 0.03966 0.03908 2.96566 D37 -0.17300 -0.00019 -0.00432 0.02034 0.01601 -0.15699 D38 -3.11096 0.00040 0.00681 -0.01651 -0.00972 -3.12068 D39 0.10572 -0.00063 -0.00022 -0.04329 -0.04349 0.06224 D40 -0.80310 0.00000 -0.00016 0.00218 0.00202 -0.80108 D41 1.32176 -0.00002 -0.00020 0.00238 0.00217 1.32393 D42 -2.89476 0.00006 -0.00022 0.00313 0.00291 -2.89185 D43 -3.10346 0.00025 0.00301 -0.00155 0.00145 -3.10201 D44 0.07597 -0.00025 -0.00036 -0.01898 -0.01934 0.05663 D45 -0.81432 0.00000 0.00002 0.00006 0.00009 -0.81423 D46 1.30952 -0.00002 -0.00001 0.00016 0.00015 1.30967 D47 -2.90410 0.00002 -0.00001 0.00042 0.00042 -2.90369 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.238630 0.001800 NO RMS Displacement 0.058692 0.001200 NO Predicted change in Energy=-1.336220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013290 0.848894 0.626408 2 1 0 1.333111 1.197128 1.632957 3 6 0 1.516409 1.709465 -0.530925 4 1 0 2.516508 1.825019 -0.877862 5 6 0 0.296968 2.156785 -0.868989 6 1 0 -0.120827 2.803604 -1.603339 7 6 0 -0.422770 1.386262 0.236968 8 1 0 -0.865345 2.028981 1.028894 9 6 0 1.247511 -0.636164 0.543177 10 8 0 0.732646 -1.499713 1.213233 11 8 0 2.206842 -0.903935 -0.399446 12 6 0 -1.434797 0.374002 -0.233335 13 8 0 -1.407752 -0.383049 -1.171198 14 8 0 -2.511592 0.450934 0.621647 15 6 0 -3.604384 -0.479573 0.391757 16 1 0 -3.868122 -0.503007 -0.670739 17 1 0 -3.294374 -1.470471 0.739594 18 1 0 -4.408612 -0.063570 1.007158 19 6 0 2.531563 -2.305108 -0.621674 20 1 0 2.659196 -2.825073 0.333389 21 1 0 1.724414 -2.755695 -1.209110 22 1 0 3.465982 -2.246436 -1.188899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112067 0.000000 3 C 1.527458 2.231249 0.000000 4 H 2.339938 2.845855 1.064855 0.000000 5 C 2.111849 2.873024 1.342170 2.244216 0.000000 6 H 3.174726 3.894652 2.242266 2.905079 1.064048 7 C 1.581992 2.251150 2.110577 3.174069 1.528028 8 H 2.254744 2.426949 2.864940 3.887706 2.229185 9 C 1.505717 2.134457 2.593834 3.112415 3.270827 10 O 2.437023 2.794580 3.735665 4.313778 4.230300 11 O 2.355706 3.050989 2.706259 2.787824 3.638144 12 C 2.637767 3.438299 3.252943 4.258366 2.565420 13 O 3.257379 4.227597 3.652298 4.512364 3.073785 14 O 3.547280 4.044911 4.374599 5.423876 3.608314 15 C 4.810696 5.360108 5.644975 6.662462 4.874465 16 H 5.228615 5.937196 5.823037 6.798979 4.945884 17 H 4.893694 5.415515 5.905069 6.873338 5.351846 18 H 5.511314 5.911714 6.373007 7.421412 5.531038 19 C 3.716260 4.334202 4.141928 4.138092 4.996305 20 H 4.036447 4.430066 4.755526 4.807374 5.643114 21 H 4.107053 4.884186 4.521156 4.660480 5.126962 22 H 4.346505 4.936613 4.459026 4.192254 5.434459 6 7 8 9 10 6 H 0.000000 7 C 2.342383 0.000000 8 H 2.843062 1.111804 0.000000 9 C 4.279239 2.640797 3.435561 0.000000 10 O 5.213447 3.258363 3.878046 1.208213 0.000000 11 O 4.540181 3.544697 4.481125 1.371333 2.264716 12 C 3.083244 1.506670 2.157882 2.969542 3.209544 13 O 3.463767 2.466491 3.309455 3.170737 3.393192 14 O 4.025094 2.320775 2.316509 3.913924 3.831459 15 C 5.186022 3.691607 3.768437 4.856782 4.530489 16 H 5.083861 4.032830 4.279765 5.259375 5.070487 17 H 5.816224 4.081625 4.269665 4.622052 4.054883 18 H 5.781045 4.310701 4.115092 5.703935 5.342051 19 C 5.839331 4.805368 5.748712 2.406459 2.692888 20 H 6.569737 5.219497 6.038871 2.613080 2.498459 21 H 5.870787 4.884398 5.882911 2.791121 2.903246 22 H 6.208049 5.509263 6.477515 3.242634 3.714695 11 12 13 14 15 11 O 0.000000 12 C 3.862932 0.000000 13 O 3.732588 1.205588 0.000000 14 O 5.014172 1.377099 2.264571 0.000000 15 C 5.880172 2.413801 2.697653 1.453577 0.000000 16 H 6.094221 2.623268 2.513616 2.102483 1.094990 17 H 5.646392 2.794047 2.897059 2.078090 1.094978 18 H 6.815349 3.251749 3.721889 2.003002 1.094788 19 C 1.455375 4.802129 4.417521 5.880054 6.481470 20 H 2.105337 5.226474 4.976679 6.127998 6.688587 21 H 2.077813 4.552774 3.929549 5.619420 6.011621 22 H 2.002743 5.638921 5.217836 6.803328 7.457234 16 17 18 19 20 16 H 0.000000 17 H 1.803943 0.000000 18 H 1.816748 1.814522 0.000000 19 C 6.648755 6.040795 7.472859 0.000000 20 H 7.000438 6.119227 7.617990 1.094897 0.000000 21 H 6.053173 5.535113 7.055026 1.095261 1.804974 22 H 7.556263 7.072737 8.461489 1.094680 1.817439 21 22 21 H 0.000000 22 H 1.814610 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 0.741137 0.980708 0.857898 2 1 0 0.895411 1.233590 1.929786 3 6 0 1.097713 2.102763 -0.115229 4 1 0 2.060815 2.499100 -0.337196 5 6 0 -0.167569 2.302143 -0.516137 6 1 0 -0.678782 2.940136 -1.197183 7 6 0 -0.752098 1.224330 0.395737 8 1 0 -1.392278 1.616603 1.215738 9 6 0 1.336526 -0.378437 0.602121 10 8 0 1.003160 -1.430715 1.093399 11 8 0 2.395287 -0.267575 -0.262339 12 6 0 -1.450744 0.090403 -0.308647 13 8 0 -1.174362 -0.485376 -1.331161 14 8 0 -2.570368 -0.217404 0.431689 15 6 0 -3.383810 -1.328706 -0.033291 16 1 0 -3.559367 -1.247998 -1.111098 17 1 0 -2.865875 -2.262356 0.209644 18 1 0 -4.306077 -1.210663 0.544680 19 6 0 3.067349 -1.503692 -0.634445 20 1 0 3.251586 -2.121209 0.250726 21 1 0 2.437667 -2.032595 -1.357880 22 1 0 3.996133 -1.143135 -1.087969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4058077 0.6940729 0.5535432 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 427.2469018891 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002833 0.002836 -0.002219 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207019161137 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.000017367 0.000476075 -0.000027423 2 1 0.000454933 0.000080841 -0.000092879 3 6 -0.000386454 -0.000215104 -0.000510270 4 1 0.000078072 -0.000013955 0.000050533 5 6 0.000017552 0.000403531 0.000357458 6 1 0.000006596 -0.000050637 -0.000051356 7 6 0.000225473 -0.000760994 -0.000334714 8 1 0.000079094 0.000255407 0.000451341 9 6 -0.002215597 -0.000392478 0.000165043 10 8 0.000646860 0.000170010 -0.000124891 11 8 0.000795564 0.000209577 0.000156947 12 6 0.000788261 -0.001258937 0.000070014 13 8 -0.000113830 0.000705744 0.000063007 14 8 -0.000359185 0.000319631 -0.000174149 15 6 0.000147656 0.000076161 -0.000049534 16 1 0.000041503 -0.000042471 0.000038668 17 1 0.000053056 -0.000041179 -0.000050983 18 1 0.000012426 -0.000012636 -0.000014860 19 6 -0.000143229 0.000159686 0.000011950 20 1 -0.000079070 -0.000022854 -0.000052934 21 1 -0.000044175 -0.000049223 0.000107674 22 1 0.000011863 0.000003807 0.000011357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215597 RMS 0.000418963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909299 RMS 0.000244655 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= -1.08D-04 DEPred=-1.34D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.6221D-01 7.0032D-01 Trust test= 8.10D-01 RLast= 2.33D-01 DXMaxT set to 7.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00673 0.00743 0.00958 0.00980 Eigenvalues --- 0.00992 0.01136 0.01823 0.02013 0.02094 Eigenvalues --- 0.03077 0.03563 0.03751 0.05258 0.06356 Eigenvalues --- 0.06964 0.07720 0.08975 0.10269 0.10276 Eigenvalues --- 0.10892 0.10919 0.11044 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16018 0.20106 0.24375 0.24675 0.24991 Eigenvalues --- 0.24999 0.25000 0.25010 0.26411 0.26773 Eigenvalues --- 0.29608 0.31658 0.31927 0.32389 0.32575 Eigenvalues --- 0.34194 0.34239 0.34241 0.34258 0.34269 Eigenvalues --- 0.34281 0.37553 0.37767 0.37893 0.37996 Eigenvalues --- 0.49726 0.50806 0.51069 1.00766 1.02057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.02912538D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86281 0.30927 -0.17207 Iteration 1 RMS(Cart)= 0.03764574 RMS(Int)= 0.00036968 Iteration 2 RMS(Cart)= 0.00061468 RMS(Int)= 0.00002773 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10150 0.00007 -0.00002 0.00023 0.00022 2.10172 R2 2.88648 0.00013 0.00000 0.00022 0.00021 2.88669 R3 2.98953 -0.00091 0.00022 -0.00282 -0.00262 2.98691 R4 2.84539 -0.00025 0.00011 -0.00079 -0.00067 2.84472 R5 2.01229 0.00006 -0.00001 0.00014 0.00013 2.01242 R6 2.53633 -0.00012 0.00003 -0.00036 -0.00030 2.53603 R7 2.01076 0.00000 -0.00001 0.00003 0.00002 2.01078 R8 2.88755 -0.00007 0.00004 -0.00024 -0.00019 2.88736 R9 2.10101 0.00044 -0.00007 0.00132 0.00125 2.10226 R10 2.84719 -0.00018 0.00009 -0.00084 -0.00075 2.84644 R11 2.28319 -0.00047 0.00002 -0.00051 -0.00049 2.28271 R12 2.59144 0.00016 -0.00004 0.00062 0.00057 2.59202 R13 2.75026 -0.00016 0.00003 -0.00044 -0.00041 2.74985 R14 2.27823 -0.00049 0.00003 -0.00054 -0.00051 2.27772 R15 2.60234 -0.00006 -0.00002 0.00024 0.00022 2.60256 R16 2.74686 -0.00017 0.00004 -0.00054 -0.00050 2.74636 R17 2.06923 -0.00005 0.00000 -0.00012 -0.00012 2.06911 R18 2.06921 0.00004 0.00000 0.00005 0.00005 2.06926 R19 2.06885 -0.00002 0.00000 -0.00004 -0.00004 2.06881 R20 2.06906 -0.00004 0.00000 -0.00007 -0.00008 2.06898 R21 2.06974 0.00000 0.00002 -0.00013 -0.00011 2.06963 R22 2.06865 0.00000 0.00000 0.00003 0.00003 2.06867 A1 1.99835 -0.00003 -0.00029 0.00070 0.00042 1.99877 A2 1.95790 0.00032 -0.00021 0.00172 0.00153 1.95943 A3 1.89035 0.00000 0.00020 -0.00157 -0.00140 1.88895 A4 1.49182 0.00003 -0.00001 0.00031 0.00022 1.49203 A5 2.05167 0.00020 0.00024 -0.00094 -0.00066 2.05100 A6 2.05174 -0.00052 -0.00001 0.00043 0.00045 2.05219 A7 2.23617 -0.00002 0.00000 -0.00013 -0.00012 2.23605 A8 1.65023 -0.00009 0.00001 -0.00026 -0.00038 1.64985 A9 2.39658 0.00011 -0.00005 0.00072 0.00068 2.39726 A10 2.39377 0.00008 -0.00003 0.00019 0.00016 2.39394 A11 1.64846 -0.00018 0.00005 -0.00038 -0.00046 1.64800 A12 2.24094 0.00011 -0.00002 0.00025 0.00023 2.24118 A13 1.49260 0.00025 -0.00006 0.00072 0.00056 1.49316 A14 1.96315 -0.00018 0.00017 -0.00239 -0.00220 1.96095 A15 2.04695 -0.00031 -0.00008 0.00126 0.00122 2.04817 A16 1.99493 -0.00017 0.00025 -0.00159 -0.00132 1.99361 A17 2.01446 -0.00019 -0.00012 -0.00046 -0.00055 2.01391 A18 1.92127 0.00048 -0.00011 0.00189 0.00176 1.92303 A19 2.22431 0.00049 -0.00037 0.00287 0.00250 2.22681 A20 1.91707 -0.00033 -0.00005 -0.00265 -0.00269 1.91438 A21 2.14094 -0.00018 -0.00022 -0.00053 -0.00076 2.14019 A22 2.03648 -0.00061 0.00005 -0.00120 -0.00115 2.03533 A23 2.27792 -0.00036 -0.00001 -0.00041 -0.00047 2.27745 A24 1.86909 0.00044 -0.00006 -0.00016 -0.00028 1.86881 A25 2.13602 -0.00008 -0.00011 0.00030 0.00014 2.13616 A26 2.04193 -0.00062 0.00002 -0.00096 -0.00094 2.04099 A27 1.92649 0.00000 0.00005 -0.00029 -0.00023 1.92625 A28 1.89253 -0.00005 -0.00004 -0.00003 -0.00007 1.89246 A29 1.79273 0.00004 0.00000 0.00022 0.00022 1.79295 A30 1.93592 -0.00005 0.00002 -0.00043 -0.00042 1.93550 A31 1.95696 0.00003 -0.00001 0.00019 0.00019 1.95714 A32 1.95334 0.00004 -0.00002 0.00037 0.00035 1.95369 A33 1.92840 0.00001 0.00009 -0.00044 -0.00036 1.92804 A34 1.88972 0.00001 -0.00013 0.00070 0.00057 1.89029 A35 1.79053 0.00003 0.00002 0.00008 0.00010 1.79064 A36 1.93733 -0.00012 0.00004 -0.00090 -0.00086 1.93647 A37 1.95836 0.00002 0.00001 0.00003 0.00004 1.95840 A38 1.95325 0.00006 -0.00003 0.00063 0.00060 1.95385 D1 1.19134 -0.00015 -0.00062 0.00620 0.00561 1.19695 D2 -1.96931 -0.00018 -0.00229 0.02111 0.01883 -1.95048 D3 -3.13116 0.00021 -0.00089 0.00832 0.00744 -3.12371 D4 -0.00863 0.00019 -0.00256 0.02323 0.02066 0.01204 D5 -1.05727 -0.00033 -0.00085 0.00880 0.00795 -1.04932 D6 2.06526 -0.00035 -0.00253 0.02370 0.02117 2.08643 D7 2.00841 -0.00016 0.00191 -0.01934 -0.01745 1.99097 D8 0.01042 -0.00006 0.00164 -0.01767 -0.01602 -0.00560 D9 -2.24387 -0.00029 0.00171 -0.01927 -0.01757 -2.26144 D10 0.00758 -0.00017 0.00225 -0.02040 -0.01815 -0.01057 D11 -1.99042 -0.00007 0.00199 -0.01872 -0.01672 -2.00714 D12 2.03848 -0.00030 0.00206 -0.02033 -0.01827 2.02021 D13 -2.06624 -0.00032 0.00198 -0.01957 -0.01760 -2.08383 D14 2.21895 -0.00022 0.00172 -0.01790 -0.01617 2.20278 D15 -0.03534 -0.00045 0.00179 -0.01950 -0.01772 -0.05305 D16 1.09301 -0.00018 -0.00991 0.05207 0.04215 1.13516 D17 -2.00477 0.00028 0.00214 0.05998 0.06212 -1.94264 D18 -2.89155 -0.00004 -0.00993 0.05067 0.04077 -2.85078 D19 0.29386 0.00042 0.00212 0.05858 0.06074 0.35460 D20 -1.14804 -0.00019 -0.00978 0.05075 0.04092 -1.10712 D21 2.03738 0.00026 0.00227 0.05866 0.06089 2.09827 D22 -3.13633 0.00007 0.00057 -0.00520 -0.00462 -3.14095 D23 0.00893 -0.00020 0.00265 -0.02405 -0.02138 -0.01245 D24 -0.01686 0.00004 -0.00138 0.01208 0.01071 -0.00614 D25 3.12840 -0.00023 0.00071 -0.00677 -0.00605 3.12236 D26 -0.00862 0.00019 -0.00256 0.02321 0.02065 0.01203 D27 1.95787 0.00009 -0.00238 0.02074 0.01835 1.97622 D28 -2.07076 0.00044 -0.00241 0.02152 0.01910 -2.05166 D29 3.13616 -0.00004 -0.00075 0.00685 0.00611 -3.14092 D30 -1.18054 -0.00014 -0.00057 0.00438 0.00381 -1.17673 D31 1.07401 0.00021 -0.00060 0.00516 0.00456 1.07857 D32 -1.04360 -0.00023 -0.00474 0.00702 0.00231 -1.04129 D33 2.11694 0.00017 0.00202 0.02345 0.02551 2.14244 D34 0.67554 -0.00021 -0.00495 0.00835 0.00337 0.67890 D35 -2.44712 0.00020 0.00181 0.02479 0.02657 -2.42055 D36 2.96566 -0.00017 -0.00481 0.00746 0.00265 2.96832 D37 -0.15699 0.00024 0.00196 0.02390 0.02585 -0.13114 D38 -3.12068 -0.00006 -0.00521 -0.01225 -0.01743 -3.13811 D39 0.06224 0.00034 0.00618 -0.00490 0.00126 0.06350 D40 -0.80108 0.00004 -0.00012 0.00014 0.00001 -0.80107 D41 1.32393 -0.00009 -0.00010 -0.00080 -0.00090 1.32303 D42 -2.89185 0.00000 -0.00019 0.00027 0.00008 -2.89177 D43 -3.10201 -0.00007 -0.00309 -0.00756 -0.01065 -3.11266 D44 0.05663 0.00030 0.00300 0.00724 0.01025 0.06688 D45 -0.81423 0.00004 -0.00003 -0.00063 -0.00066 -0.81489 D46 1.30967 -0.00006 -0.00001 -0.00136 -0.00137 1.30830 D47 -2.90369 -0.00001 -0.00005 -0.00084 -0.00089 -2.90457 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.135836 0.001800 NO RMS Displacement 0.037598 0.001200 NO Predicted change in Energy=-6.304663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015442 0.834430 0.606454 2 1 0 1.359820 1.179391 1.606132 3 6 0 1.495563 1.694562 -0.561077 4 1 0 2.487287 1.802512 -0.933767 5 6 0 0.274069 2.166884 -0.854090 6 1 0 -0.155916 2.829618 -1.566917 7 6 0 -0.426070 1.375897 0.249856 8 1 0 -0.854257 2.005317 1.061072 9 6 0 1.244159 -0.650719 0.516256 10 8 0 0.714762 -1.518702 1.168562 11 8 0 2.237716 -0.910839 -0.392902 12 6 0 -1.445244 0.372109 -0.221897 13 8 0 -1.431907 -0.369171 -1.172221 14 8 0 -2.522067 0.457093 0.632477 15 6 0 -3.627077 -0.455709 0.391928 16 1 0 -3.889234 -0.464902 -0.671111 17 1 0 -3.331027 -1.454314 0.729829 18 1 0 -4.426498 -0.034962 1.010327 19 6 0 2.579629 -2.309628 -0.602593 20 1 0 2.677695 -2.827785 0.356890 21 1 0 1.796295 -2.766940 -1.216368 22 1 0 3.532722 -2.244865 -1.137174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112182 0.000000 3 C 1.527571 2.231730 0.000000 4 H 2.340041 2.847902 1.064927 0.000000 5 C 2.111459 2.864732 1.342010 2.244426 0.000000 6 H 3.174334 3.884449 2.242197 2.905572 1.064061 7 C 1.580603 2.251111 2.109936 3.173423 1.527925 8 H 2.252428 2.425156 2.872210 3.896977 2.228693 9 C 1.505362 2.133192 2.593105 3.109064 3.279911 10 O 2.437950 2.808428 3.731804 4.311855 4.227159 11 O 2.353429 3.022564 2.714256 2.777966 3.679807 12 C 2.637211 3.444093 3.242263 4.244716 2.564552 13 O 3.256050 4.232142 3.633534 4.486998 3.072969 14 O 3.557672 4.066788 4.370040 5.418201 3.598840 15 C 4.823221 5.386741 5.636783 6.651502 4.863075 16 H 5.232235 5.953327 5.802709 6.772753 4.928780 17 H 4.913793 5.450537 5.905745 6.872208 5.349635 18 H 5.525728 5.942315 6.366425 7.413247 5.515388 19 C 3.713970 4.305769 4.148549 4.126487 5.041628 20 H 4.029539 4.399415 4.763583 4.810582 5.673677 21 H 4.111238 4.871400 4.519386 4.630036 5.176006 22 H 4.342695 4.896198 4.472247 4.185161 5.492039 6 7 8 9 10 6 H 0.000000 7 C 2.342425 0.000000 8 H 2.841387 1.112468 0.000000 9 C 4.290987 2.639660 3.428513 0.000000 10 O 5.210452 3.244105 3.859026 1.207956 0.000000 11 O 4.593343 3.569041 4.492027 1.371637 2.264300 12 C 3.083959 1.506273 2.159315 2.970511 3.189697 13 O 3.466437 2.465618 3.310509 3.176721 3.377703 14 O 4.008102 2.320302 2.315660 3.927494 3.829910 15 C 5.165211 3.690719 3.767351 4.876722 4.537034 16 H 5.059051 4.028676 4.279430 5.272200 5.068695 17 H 5.805898 4.084023 4.267688 4.650129 4.070017 18 H 5.752032 4.309555 4.114148 5.725348 5.353417 19 C 5.901269 4.831562 5.760044 2.405677 2.690777 20 H 6.613364 5.226447 6.027390 2.611520 2.495118 21 H 5.937632 4.924614 5.914947 2.790203 2.900983 22 H 6.288172 5.541282 6.491681 3.242323 3.712767 11 12 13 14 15 11 O 0.000000 12 C 3.903767 0.000000 13 O 3.790367 1.205318 0.000000 14 O 5.057487 1.377216 2.264530 0.000000 15 C 5.934551 2.412977 2.696817 1.453313 0.000000 16 H 6.149454 2.622111 2.509727 2.102038 1.094926 17 H 5.706732 2.792450 2.898618 2.077828 1.095004 18 H 6.866437 3.251454 3.720590 2.002934 1.094769 19 C 1.455158 4.851417 4.492469 5.933586 6.553570 20 H 2.104864 5.250994 5.027106 6.156613 6.736328 21 H 2.077995 4.620626 4.021510 5.697444 6.110758 22 H 2.002650 5.697933 5.307260 6.862413 7.536707 16 17 18 19 20 16 H 0.000000 17 H 1.803653 0.000000 18 H 1.816793 1.814745 0.000000 19 C 6.727102 6.119049 7.540652 0.000000 20 H 7.054400 6.174969 7.661357 1.094856 0.000000 21 H 6.158078 5.639158 7.151575 1.095202 1.804357 22 H 7.646628 7.156935 8.534906 1.094696 1.817442 21 22 21 H 0.000000 22 H 1.814942 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 0.742033 0.974592 0.845838 2 1 0 0.917577 1.227798 1.914491 3 6 0 1.070351 2.099255 -0.134373 4 1 0 2.026423 2.498669 -0.380263 5 6 0 -0.207162 2.307049 -0.489022 6 1 0 -0.739333 2.953003 -1.146108 7 6 0 -0.760818 1.206277 0.414482 8 1 0 -1.389454 1.577735 1.253780 9 6 0 1.343352 -0.379164 0.577742 10 8 0 1.005486 -1.440947 1.044239 11 8 0 2.431468 -0.246363 -0.246730 12 6 0 -1.458575 0.076794 -0.297040 13 8 0 -1.192435 -0.478601 -1.333136 14 8 0 -2.579093 -0.234904 0.440529 15 6 0 -3.398797 -1.334568 -0.040036 16 1 0 -3.575164 -1.236409 -1.116197 17 1 0 -2.885037 -2.274438 0.187408 18 1 0 -4.319675 -1.220821 0.540968 19 6 0 3.128639 -1.471334 -0.608511 20 1 0 3.286758 -2.097301 0.275726 21 1 0 2.530737 -1.998414 -1.359621 22 1 0 4.069631 -1.096693 -1.023886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4236946 0.6857062 0.5474389 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 426.8906085346 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003122 0.000035 -0.003694 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207054975879 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.000235599 -0.000854868 -0.001378248 2 1 0.000442887 0.000197856 -0.000213854 3 6 0.000185500 0.001290543 0.000750266 4 1 0.000073820 -0.000119773 -0.000009405 5 6 -0.000369776 -0.001124913 -0.001124017 6 1 0.000023538 0.000085536 0.000069290 7 6 0.000337713 0.000529454 0.001580857 8 1 -0.000172166 0.000027830 0.000244821 9 6 -0.000820185 -0.000144349 0.001409944 10 8 0.000021652 -0.000079495 -0.000376961 11 8 0.000555206 0.000077777 -0.000193665 12 6 -0.000149478 0.000552431 -0.000956130 13 8 0.000262194 -0.000174382 0.000185816 14 8 -0.000034608 -0.000004629 0.000154575 15 6 0.000082897 -0.000089333 0.000032567 16 1 -0.000009835 -0.000035364 -0.000025361 17 1 -0.000006643 -0.000049271 -0.000029929 18 1 0.000011025 -0.000021497 -0.000014815 19 6 -0.000143927 0.000075596 -0.000172892 20 1 -0.000033266 -0.000061990 -0.000000410 21 1 -0.000016669 -0.000059334 0.000064663 22 1 -0.000004278 -0.000017824 0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580857 RMS 0.000485955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608179 RMS 0.000222391 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 1 2 3 4 DE= -3.58D-05 DEPred=-6.30D-05 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.1778D+00 4.7342D-01 Trust test= 5.68D-01 RLast= 1.58D-01 DXMaxT set to 7.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00117 0.00676 0.00813 0.00959 0.00980 Eigenvalues --- 0.01132 0.01159 0.01864 0.02012 0.02117 Eigenvalues --- 0.03520 0.03720 0.03868 0.06000 0.06921 Eigenvalues --- 0.07267 0.07849 0.09180 0.10269 0.10279 Eigenvalues --- 0.10912 0.10918 0.11139 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16024 0.20216 0.24338 0.24599 0.24988 Eigenvalues --- 0.24991 0.25004 0.25061 0.26185 0.26745 Eigenvalues --- 0.29648 0.31649 0.31935 0.32389 0.32489 Eigenvalues --- 0.34194 0.34239 0.34242 0.34260 0.34269 Eigenvalues --- 0.34281 0.37551 0.37776 0.37893 0.37996 Eigenvalues --- 0.49725 0.50863 0.51161 1.00706 1.02010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.61653484D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71767 0.32776 0.00577 -0.05120 Iteration 1 RMS(Cart)= 0.01268875 RMS(Int)= 0.00012825 Iteration 2 RMS(Cart)= 0.00015565 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10172 0.00001 -0.00006 0.00014 0.00008 2.10180 R2 2.88669 0.00022 -0.00006 0.00024 0.00018 2.88687 R3 2.98691 -0.00027 0.00077 -0.00203 -0.00125 2.98566 R4 2.84472 0.00010 0.00021 -0.00019 0.00002 2.84474 R5 2.01242 0.00006 -0.00004 0.00017 0.00014 2.01256 R6 2.53603 0.00015 0.00009 -0.00009 -0.00001 2.53602 R7 2.01078 0.00000 0.00000 0.00001 0.00000 2.01079 R8 2.88736 0.00006 0.00004 0.00030 0.00034 2.88770 R9 2.10226 0.00026 -0.00033 0.00123 0.00090 2.10316 R10 2.84644 -0.00002 0.00018 -0.00045 -0.00028 2.84617 R11 2.28271 -0.00016 0.00012 -0.00038 -0.00026 2.28244 R12 2.59202 0.00045 -0.00011 0.00085 0.00073 2.59275 R13 2.74985 0.00003 0.00011 -0.00019 -0.00009 2.74976 R14 2.27772 -0.00004 0.00013 -0.00032 -0.00020 2.27752 R15 2.60256 0.00003 -0.00001 0.00014 0.00013 2.60269 R16 2.74636 0.00007 0.00012 -0.00018 -0.00006 2.74630 R17 2.06911 0.00003 0.00003 -0.00003 0.00000 2.06912 R18 2.06926 0.00003 -0.00002 0.00009 0.00008 2.06933 R19 2.06881 -0.00002 0.00001 -0.00007 -0.00005 2.06876 R20 2.06898 0.00003 0.00002 -0.00001 0.00002 2.06900 R21 2.06963 0.00000 0.00002 -0.00006 -0.00004 2.06959 R22 2.06867 -0.00001 -0.00001 0.00001 0.00000 2.06868 A1 1.99877 -0.00029 0.00013 -0.00328 -0.00315 1.99561 A2 1.95943 0.00006 -0.00078 0.00210 0.00131 1.96075 A3 1.88895 0.00001 0.00025 -0.00074 -0.00048 1.88847 A4 1.49203 -0.00003 -0.00007 0.00054 0.00049 1.49252 A5 2.05100 0.00044 -0.00032 0.00342 0.00309 2.05409 A6 2.05219 -0.00022 0.00070 -0.00186 -0.00116 2.05103 A7 2.23605 -0.00009 0.00002 -0.00031 -0.00029 2.23576 A8 1.64985 -0.00001 0.00011 -0.00054 -0.00041 1.64944 A9 2.39726 0.00010 -0.00019 0.00084 0.00065 2.39791 A10 2.39394 0.00006 -0.00004 0.00002 -0.00003 2.39391 A11 1.64800 -0.00013 0.00014 -0.00014 0.00003 1.64803 A12 2.24118 0.00008 -0.00008 0.00012 0.00005 2.24122 A13 1.49316 0.00018 -0.00016 0.00016 0.00001 1.49317 A14 1.96095 0.00021 0.00045 0.00060 0.00104 1.96200 A15 2.04817 -0.00047 0.00024 -0.00203 -0.00181 2.04636 A16 1.99361 0.00015 0.00002 0.00227 0.00229 1.99591 A17 2.01391 -0.00044 0.00053 -0.00479 -0.00428 2.00963 A18 1.92303 0.00031 -0.00083 0.00302 0.00219 1.92522 A19 2.22681 0.00040 -0.00053 0.00246 0.00194 2.22876 A20 1.91438 -0.00020 0.00055 -0.00193 -0.00137 1.91302 A21 2.14019 -0.00019 0.00022 -0.00084 -0.00060 2.13958 A22 2.03533 -0.00025 0.00046 -0.00134 -0.00088 2.03445 A23 2.27745 -0.00037 0.00028 -0.00102 -0.00074 2.27671 A24 1.86881 0.00047 -0.00016 0.00120 0.00104 1.86985 A25 2.13616 -0.00008 0.00005 0.00003 0.00008 2.13624 A26 2.04099 -0.00040 0.00043 -0.00159 -0.00116 2.03983 A27 1.92625 0.00002 0.00005 -0.00004 0.00001 1.92626 A28 1.89246 0.00003 0.00005 0.00003 0.00008 1.89254 A29 1.79295 0.00002 -0.00008 0.00025 0.00017 1.79312 A30 1.93550 -0.00006 0.00012 -0.00051 -0.00039 1.93511 A31 1.95714 -0.00001 -0.00006 0.00012 0.00006 1.95720 A32 1.95369 -0.00001 -0.00009 0.00022 0.00012 1.95382 A33 1.92804 0.00004 0.00006 -0.00005 0.00001 1.92805 A34 1.89029 0.00004 -0.00009 0.00040 0.00031 1.89060 A35 1.79064 0.00004 -0.00005 0.00027 0.00021 1.79085 A36 1.93647 -0.00010 0.00024 -0.00100 -0.00076 1.93570 A37 1.95840 -0.00001 -0.00004 0.00005 0.00002 1.95842 A38 1.95385 0.00001 -0.00015 0.00046 0.00030 1.95415 D1 1.19695 -0.00003 -0.00156 -0.00174 -0.00331 1.19364 D2 -1.95048 -0.00045 -0.00563 -0.00294 -0.00857 -1.95905 D3 -3.12371 -0.00001 -0.00245 0.00049 -0.00197 -3.12568 D4 0.01204 -0.00043 -0.00652 -0.00071 -0.00723 0.00481 D5 -1.04932 -0.00019 -0.00175 -0.00067 -0.00242 -1.05174 D6 2.08643 -0.00061 -0.00582 -0.00186 -0.00768 2.07875 D7 1.99097 0.00006 0.00576 -0.00250 0.00326 1.99423 D8 -0.00560 -0.00020 0.00576 -0.00510 0.00066 -0.00494 D9 -2.26144 -0.00042 0.00631 -0.00822 -0.00191 -2.26334 D10 -0.01057 0.00038 0.00572 0.00062 0.00635 -0.00423 D11 -2.00714 0.00012 0.00572 -0.00197 0.00374 -2.00340 D12 2.02021 -0.00011 0.00627 -0.00509 0.00118 2.02139 D13 -2.08383 -0.00007 0.00599 -0.00322 0.00277 -2.08106 D14 2.20278 -0.00033 0.00599 -0.00582 0.00017 2.20295 D15 -0.05305 -0.00055 0.00654 -0.00894 -0.00239 -0.05545 D16 1.13516 0.00016 -0.00590 0.03229 0.02639 1.16155 D17 -1.94264 -0.00009 -0.01103 0.03790 0.02687 -1.91577 D18 -2.85078 0.00015 -0.00576 0.02991 0.02415 -2.82663 D19 0.35460 -0.00010 -0.01089 0.03552 0.02463 0.37923 D20 -1.10712 0.00025 -0.00561 0.03157 0.02597 -1.08115 D21 2.09827 0.00000 -0.01074 0.03718 0.02645 2.12472 D22 -3.14095 0.00022 0.00149 0.00047 0.00195 -3.13900 D23 -0.01245 0.00044 0.00674 0.00074 0.00748 -0.00498 D24 -0.00614 -0.00027 -0.00323 -0.00093 -0.00417 -0.01031 D25 3.12236 -0.00004 0.00202 -0.00065 0.00136 3.12372 D26 0.01203 -0.00043 -0.00651 -0.00071 -0.00722 0.00481 D27 1.97622 -0.00010 -0.00609 0.00026 -0.00583 1.97039 D28 -2.05166 0.00008 -0.00679 0.00229 -0.00450 -2.05617 D29 -3.14092 -0.00024 -0.00195 -0.00047 -0.00243 3.13984 D30 -1.17673 0.00009 -0.00154 0.00050 -0.00104 -1.17777 D31 1.07857 0.00027 -0.00223 0.00252 0.00029 1.07886 D32 -1.04129 0.00035 0.00124 0.01136 0.01258 -1.02870 D33 2.14244 -0.00006 -0.00529 0.00565 0.00035 2.14279 D34 0.67890 0.00006 0.00148 0.00758 0.00906 0.68797 D35 -2.42055 -0.00035 -0.00505 0.00187 -0.00317 -2.42372 D36 2.96832 0.00017 0.00119 0.00937 0.01056 2.97887 D37 -0.13114 -0.00024 -0.00534 0.00366 -0.00168 -0.13281 D38 -3.13811 0.00038 0.00253 0.00032 0.00285 -3.13526 D39 0.06350 0.00012 -0.00227 0.00545 0.00319 0.06669 D40 -0.80107 0.00001 0.00013 -0.00111 -0.00098 -0.80205 D41 1.32303 -0.00006 0.00041 -0.00212 -0.00171 1.32132 D42 -2.89177 -0.00001 0.00017 -0.00130 -0.00112 -2.89290 D43 -3.11266 0.00034 0.00221 0.00743 0.00965 -3.10302 D44 0.06688 -0.00002 -0.00367 0.00232 -0.00135 0.06553 D45 -0.81489 0.00001 0.00018 -0.00095 -0.00077 -0.81566 D46 1.30830 -0.00003 0.00040 -0.00159 -0.00119 1.30711 D47 -2.90457 -0.00001 0.00027 -0.00120 -0.00093 -2.90550 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.055002 0.001800 NO RMS Displacement 0.012700 0.001200 NO Predicted change in Energy=-3.097479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013858 0.833131 0.600656 2 1 0 1.364118 1.173473 1.599921 3 6 0 1.494313 1.698212 -0.563203 4 1 0 2.486043 1.806234 -0.936064 5 6 0 0.272065 2.168168 -0.856842 6 1 0 -0.158640 2.830969 -1.569174 7 6 0 -0.426393 1.380290 0.250634 8 1 0 -0.850488 2.009956 1.064456 9 6 0 1.235301 -0.652837 0.505785 10 8 0 0.687692 -1.523128 1.139456 11 8 0 2.247822 -0.911628 -0.383194 12 6 0 -1.447965 0.379790 -0.222447 13 8 0 -1.432170 -0.365555 -1.169416 14 8 0 -2.523447 0.462129 0.633982 15 6 0 -3.623367 -0.457834 0.397616 16 1 0 -3.887419 -0.471102 -0.664914 17 1 0 -3.320606 -1.454002 0.736889 18 1 0 -4.424207 -0.040689 1.016570 19 6 0 2.583656 -2.311120 -0.597643 20 1 0 2.656694 -2.838305 0.359159 21 1 0 1.810338 -2.757505 -1.231789 22 1 0 3.548666 -2.249370 -1.110773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112225 0.000000 3 C 1.527668 2.229665 0.000000 4 H 2.340036 2.844350 1.064999 0.000000 5 C 2.111133 2.866651 1.342003 2.244765 0.000000 6 H 3.173999 3.887062 2.242179 2.906072 1.064062 7 C 1.579943 2.251506 2.110098 3.173636 1.528103 8 H 2.252956 2.427118 2.871332 3.895641 2.230817 9 C 1.505370 2.132870 2.595622 3.112927 3.277598 10 O 2.438985 2.818020 3.731852 4.315843 4.217063 11 O 2.352618 3.010203 2.722397 2.783736 3.689593 12 C 2.635070 3.443656 3.242122 4.245046 2.561105 13 O 3.248547 4.225762 3.631932 4.485924 3.069507 14 O 3.556864 4.068440 4.370760 5.419101 3.598335 15 C 4.817849 5.383466 5.635810 6.650534 4.862504 16 H 5.227352 5.950861 5.803388 6.773537 4.929898 17 H 4.902766 5.440136 5.900011 6.866228 5.344846 18 H 5.523504 5.942996 6.367758 7.414544 5.517581 19 C 3.713018 4.296388 4.154828 4.132391 5.047242 20 H 4.029476 4.393701 4.773036 4.824777 5.677138 21 H 4.109125 4.865212 4.516669 4.622959 5.173889 22 H 4.342356 4.882210 4.483705 4.196143 5.505928 6 7 8 9 10 6 H 0.000000 7 C 2.342619 0.000000 8 H 2.844068 1.112943 0.000000 9 C 4.287823 2.638169 3.428279 0.000000 10 O 5.197222 3.234350 3.854128 1.207816 0.000000 11 O 4.604849 3.578553 4.497873 1.372025 2.264155 12 C 3.079661 1.506126 2.161143 2.965900 3.168108 13 O 3.464022 2.464975 3.312339 3.162947 3.341359 14 O 4.007195 2.321123 2.319454 3.922725 3.808958 15 C 5.166122 3.690656 3.771408 4.863783 4.502267 16 H 5.062129 4.030457 4.285945 5.257930 5.029329 17 H 5.803183 4.079966 4.267058 4.631583 4.029056 18 H 5.755654 4.311422 4.120547 5.715388 5.323931 19 C 5.908056 4.838023 5.764339 2.405310 2.689447 20 H 6.617042 5.226255 6.025230 2.611154 2.493095 21 H 5.934791 4.931722 5.922957 2.789168 2.899453 22 H 6.305877 5.552382 6.498156 3.242504 3.711621 11 12 13 14 15 11 O 0.000000 12 C 3.918219 0.000000 13 O 3.802457 1.205213 0.000000 14 O 5.068220 1.377284 2.264551 0.000000 15 C 5.940240 2.412149 2.695449 1.453281 0.000000 16 H 6.157484 2.621208 2.508767 2.102016 1.094929 17 H 5.705799 2.791039 2.895670 2.077886 1.095044 18 H 6.872688 3.251151 3.719725 2.003020 1.094741 19 C 1.455112 4.861660 4.498778 5.940564 6.553804 20 H 2.104840 5.248107 5.016956 6.148353 6.716196 21 H 2.078165 4.634429 4.029786 5.712165 6.121160 22 H 2.002779 5.715587 5.325498 6.875096 7.544726 16 17 18 19 20 16 H 0.000000 17 H 1.803447 0.000000 18 H 1.816806 1.814831 0.000000 19 C 6.727927 6.113586 7.541265 0.000000 20 H 7.034045 6.147120 7.641858 1.094865 0.000000 21 H 6.165502 5.648132 7.162804 1.095182 1.803875 22 H 7.658746 7.157748 8.542281 1.094696 1.817460 21 22 21 H 0.000000 22 H 1.815112 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 0.741275 0.973974 0.842506 2 1 0 0.921759 1.224691 1.910968 3 6 0 1.069466 2.102703 -0.133216 4 1 0 2.025743 2.502628 -0.377792 5 6 0 -0.207640 2.307360 -0.491109 6 1 0 -0.739788 2.952620 -1.148897 7 6 0 -0.761660 1.209431 0.415927 8 1 0 -1.388201 1.581652 1.257081 9 6 0 1.337274 -0.381340 0.570391 10 8 0 0.983520 -1.446738 1.016044 11 8 0 2.443226 -0.245663 -0.230182 12 6 0 -1.460678 0.082125 -0.297494 13 8 0 -1.189344 -0.477332 -1.329930 14 8 0 -2.580458 -0.232442 0.440104 15 6 0 -3.392357 -1.339009 -0.037763 16 1 0 -3.567796 -1.245753 -1.114514 17 1 0 -2.872729 -2.274811 0.193286 18 1 0 -4.314770 -1.229419 0.541550 19 6 0 3.136296 -1.471765 -0.595803 20 1 0 3.271577 -2.111547 0.282325 21 1 0 2.548295 -1.983315 -1.365214 22 1 0 4.088517 -1.100228 -0.987716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4269561 0.6870697 0.5469330 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 427.0081312713 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000801 0.000046 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207091233028 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.000051145 -0.000471930 -0.000647999 2 1 0.000330979 0.000145155 -0.000065866 3 6 0.000045692 0.000398749 0.000176847 4 1 0.000029451 -0.000058615 0.000028793 5 6 -0.000162260 -0.000302400 -0.000508582 6 1 0.000021686 0.000061177 0.000047145 7 6 -0.000041241 0.000666001 0.000858283 8 1 -0.000055057 -0.000162757 -0.000113249 9 6 -0.000519052 -0.000009228 0.001048631 10 8 0.000027950 -0.000025767 -0.000211053 11 8 0.000422505 0.000024245 -0.000182362 12 6 0.000055722 -0.000269786 0.000111925 13 8 -0.000001673 0.000067000 -0.000336469 14 8 -0.000039560 0.000151815 -0.000054377 15 6 -0.000061962 -0.000056491 0.000015005 16 1 -0.000028985 -0.000031829 -0.000025689 17 1 0.000018295 -0.000037968 -0.000014151 18 1 0.000009848 -0.000025705 -0.000013942 19 6 -0.000057274 0.000042383 -0.000173072 20 1 -0.000003867 -0.000055017 0.000021237 21 1 -0.000021752 -0.000032446 0.000032768 22 1 -0.000020588 -0.000016587 0.000006178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048631 RMS 0.000261132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433792 RMS 0.000127679 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 1 2 3 4 5 DE= -3.63D-05 DEPred=-3.10D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 1.1778D+00 2.1256D-01 Trust test= 1.17D+00 RLast= 7.09D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00120 0.00675 0.00815 0.00958 0.00980 Eigenvalues --- 0.01136 0.01650 0.01906 0.01988 0.02047 Eigenvalues --- 0.03462 0.03733 0.03805 0.05194 0.06285 Eigenvalues --- 0.06991 0.07659 0.09192 0.10265 0.10279 Eigenvalues --- 0.10769 0.10917 0.10931 0.15969 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16028 0.19935 0.24300 0.24656 0.24896 Eigenvalues --- 0.24991 0.24996 0.25013 0.25627 0.26729 Eigenvalues --- 0.29618 0.31835 0.31949 0.32385 0.33190 Eigenvalues --- 0.34195 0.34238 0.34244 0.34267 0.34271 Eigenvalues --- 0.34288 0.37560 0.37867 0.37909 0.37996 Eigenvalues --- 0.49724 0.50691 0.51155 1.00647 1.02410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.83305325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48064 -0.32239 -0.20589 -0.07912 0.12676 Iteration 1 RMS(Cart)= 0.01398667 RMS(Int)= 0.00013491 Iteration 2 RMS(Cart)= 0.00019200 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10180 0.00009 0.00007 0.00040 0.00047 2.10227 R2 2.88687 0.00012 0.00012 0.00021 0.00032 2.88720 R3 2.98566 0.00015 -0.00112 0.00115 0.00003 2.98569 R4 2.84474 0.00001 -0.00015 0.00020 0.00004 2.84478 R5 2.01256 0.00001 0.00009 0.00006 0.00015 2.01270 R6 2.53602 0.00013 -0.00006 0.00026 0.00019 2.53621 R7 2.01079 0.00000 0.00000 -0.00001 0.00000 2.01078 R8 2.88770 0.00010 0.00016 0.00086 0.00102 2.88872 R9 2.10316 -0.00015 0.00061 -0.00050 0.00011 2.10327 R10 2.84617 0.00027 -0.00021 0.00107 0.00086 2.84702 R11 2.28244 -0.00010 -0.00018 -0.00023 -0.00041 2.28203 R12 2.59275 0.00043 0.00037 0.00142 0.00179 2.59454 R13 2.74976 0.00005 -0.00010 0.00017 0.00007 2.74984 R14 2.27752 0.00022 -0.00015 0.00024 0.00008 2.27760 R15 2.60269 0.00002 0.00002 0.00023 0.00025 2.60294 R16 2.74630 0.00015 -0.00008 0.00050 0.00041 2.74672 R17 2.06912 0.00003 -0.00001 0.00013 0.00011 2.06923 R18 2.06933 0.00004 0.00005 0.00014 0.00019 2.06953 R19 2.06876 -0.00002 -0.00004 -0.00010 -0.00013 2.06863 R20 2.06900 0.00004 -0.00001 0.00019 0.00018 2.06918 R21 2.06959 0.00001 -0.00002 0.00000 -0.00002 2.06957 R22 2.06868 -0.00002 0.00000 -0.00008 -0.00008 2.06860 A1 1.99561 -0.00011 -0.00181 -0.00462 -0.00643 1.98919 A2 1.96075 0.00010 0.00152 0.00146 0.00299 1.96374 A3 1.88847 -0.00006 -0.00024 -0.00118 -0.00142 1.88704 A4 1.49252 -0.00007 0.00029 0.00012 0.00040 1.49291 A5 2.05409 0.00023 0.00220 0.00350 0.00571 2.05980 A6 2.05103 -0.00009 -0.00191 0.00098 -0.00094 2.05009 A7 2.23576 -0.00010 -0.00014 -0.00070 -0.00085 2.23491 A8 1.64944 0.00007 -0.00026 0.00010 -0.00018 1.64926 A9 2.39791 0.00003 0.00043 0.00059 0.00102 2.39893 A10 2.39391 0.00002 0.00001 -0.00016 -0.00015 2.39376 A11 1.64803 -0.00007 -0.00008 0.00019 0.00009 1.64812 A12 2.24122 0.00005 0.00008 0.00000 0.00007 2.24130 A13 1.49317 0.00007 0.00011 -0.00039 -0.00030 1.49287 A14 1.96200 0.00008 0.00042 0.00196 0.00237 1.96437 A15 2.04636 -0.00014 -0.00167 -0.00008 -0.00177 2.04460 A16 1.99591 0.00006 0.00144 0.00282 0.00427 2.00018 A17 2.00963 -0.00024 -0.00276 -0.00563 -0.00839 2.00124 A18 1.92522 0.00014 0.00194 0.00110 0.00305 1.92827 A19 2.22876 0.00024 0.00111 0.00233 0.00342 2.23218 A20 1.91302 -0.00014 -0.00072 -0.00138 -0.00212 1.91090 A21 2.13958 -0.00008 -0.00038 -0.00025 -0.00065 2.13893 A22 2.03445 -0.00005 -0.00085 0.00010 -0.00075 2.03370 A23 2.27671 -0.00030 -0.00069 -0.00135 -0.00210 2.27461 A24 1.86985 0.00035 0.00089 0.00102 0.00185 1.87170 A25 2.13624 -0.00006 -0.00007 -0.00021 -0.00034 2.13590 A26 2.03983 -0.00016 -0.00100 -0.00044 -0.00144 2.03839 A27 1.92626 0.00005 -0.00002 0.00043 0.00041 1.92667 A28 1.89254 -0.00002 -0.00001 -0.00013 -0.00014 1.89240 A29 1.79312 0.00003 0.00014 0.00025 0.00039 1.79351 A30 1.93511 -0.00004 -0.00027 -0.00042 -0.00069 1.93442 A31 1.95720 -0.00001 0.00007 -0.00007 0.00000 1.95720 A32 1.95382 0.00000 0.00011 0.00001 0.00012 1.95394 A33 1.92805 0.00004 -0.00001 0.00025 0.00024 1.92830 A34 1.89060 0.00001 0.00015 0.00025 0.00040 1.89100 A35 1.79085 0.00003 0.00015 0.00026 0.00041 1.79126 A36 1.93570 -0.00006 -0.00051 -0.00069 -0.00120 1.93450 A37 1.95842 -0.00001 0.00005 -0.00014 -0.00008 1.95834 A38 1.95415 0.00000 0.00022 0.00018 0.00040 1.95454 D1 1.19364 -0.00005 -0.00060 -0.00229 -0.00289 1.19075 D2 -1.95905 -0.00019 -0.00008 -0.00352 -0.00360 -1.96265 D3 -3.12568 0.00002 0.00102 -0.00110 -0.00007 -3.12575 D4 0.00481 -0.00012 0.00155 -0.00233 -0.00078 0.00403 D5 -1.05174 -0.00008 -0.00057 0.00078 0.00022 -1.05152 D6 2.07875 -0.00021 -0.00005 -0.00045 -0.00049 2.07826 D7 1.99423 -0.00004 -0.00305 -0.00278 -0.00583 1.98840 D8 -0.00494 -0.00014 -0.00471 -0.00588 -0.01059 -0.01554 D9 -2.26334 -0.00030 -0.00640 -0.00940 -0.01580 -2.27914 D10 -0.00423 0.00011 -0.00136 0.00205 0.00069 -0.00354 D11 -2.00340 0.00000 -0.00302 -0.00106 -0.00408 -2.00747 D12 2.02139 -0.00016 -0.00471 -0.00458 -0.00929 2.01211 D13 -2.08106 -0.00010 -0.00366 -0.00222 -0.00588 -2.08694 D14 2.20295 -0.00021 -0.00532 -0.00532 -0.01064 2.19231 D15 -0.05545 -0.00037 -0.00701 -0.00884 -0.01585 -0.07129 D16 1.16155 0.00012 0.01122 0.03481 0.04604 1.20760 D17 -1.91577 -0.00007 0.01104 0.02240 0.03343 -1.88234 D18 -2.82663 0.00010 0.01036 0.03011 0.04048 -2.78615 D19 0.37923 -0.00008 0.01018 0.01770 0.02787 0.40710 D20 -1.08115 0.00010 0.01090 0.03305 0.04395 -1.03719 D21 2.12472 -0.00008 0.01072 0.02063 0.03134 2.15606 D22 -3.13900 0.00006 -0.00024 -0.00152 -0.00176 -3.14076 D23 -0.00498 0.00012 -0.00160 0.00241 0.00081 -0.00417 D24 -0.01031 -0.00010 0.00036 -0.00297 -0.00260 -0.01291 D25 3.12372 -0.00004 -0.00100 0.00096 -0.00004 3.12368 D26 0.00481 -0.00012 0.00155 -0.00233 -0.00078 0.00403 D27 1.97039 0.00001 0.00221 -0.00006 0.00215 1.97254 D28 -2.05617 0.00005 0.00380 -0.00113 0.00266 -2.05351 D29 3.13984 -0.00007 0.00036 0.00108 0.00144 3.14128 D30 -1.17777 0.00006 0.00102 0.00335 0.00438 -1.17339 D31 1.07886 0.00010 0.00262 0.00228 0.00489 1.08375 D32 -1.02870 -0.00001 0.00421 -0.00970 -0.00549 -1.03419 D33 2.14279 0.00010 0.00045 0.01148 0.01193 2.15472 D34 0.68797 -0.00015 0.00181 -0.01355 -0.01173 0.67623 D35 -2.42372 -0.00004 -0.00195 0.00763 0.00568 -2.41804 D36 2.97887 -0.00014 0.00323 -0.01357 -0.01034 2.96854 D37 -0.13281 -0.00003 -0.00054 0.00762 0.00708 -0.12574 D38 -3.13526 0.00028 0.00389 0.01118 0.01506 -3.12020 D39 0.06669 0.00009 0.00365 -0.00059 0.00307 0.06976 D40 -0.80205 0.00000 -0.00068 -0.00283 -0.00351 -0.80555 D41 1.32132 -0.00004 -0.00121 -0.00337 -0.00458 1.31674 D42 -2.89290 -0.00002 -0.00082 -0.00293 -0.00375 -2.89665 D43 -3.10302 0.00003 0.00501 -0.00637 -0.00137 -3.10439 D44 0.06553 0.00013 0.00163 0.01275 0.01439 0.07992 D45 -0.81566 0.00000 -0.00046 -0.00230 -0.00276 -0.81842 D46 1.30711 -0.00003 -0.00081 -0.00264 -0.00344 1.30367 D47 -2.90550 -0.00002 -0.00061 -0.00255 -0.00317 -2.90867 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.047194 0.001800 NO RMS Displacement 0.013970 0.001200 NO Predicted change in Energy=-2.127428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019085 0.834475 0.594429 2 1 0 1.385287 1.178198 1.587076 3 6 0 1.488048 1.700037 -0.573977 4 1 0 2.476390 1.807495 -0.956105 5 6 0 0.262664 2.169457 -0.855625 6 1 0 -0.174963 2.833169 -1.562868 7 6 0 -0.424754 1.381727 0.259582 8 1 0 -0.844355 2.007988 1.078425 9 6 0 1.235977 -0.652502 0.504612 10 8 0 0.667246 -1.523416 1.118089 11 8 0 2.264480 -0.913528 -0.366654 12 6 0 -1.446149 0.381112 -0.215081 13 8 0 -1.434039 -0.351726 -1.171871 14 8 0 -2.523841 0.461358 0.638980 15 6 0 -3.622111 -0.459265 0.396252 16 1 0 -3.884719 -0.468046 -0.666743 17 1 0 -3.317955 -1.456791 0.730580 18 1 0 -4.424695 -0.046969 1.016070 19 6 0 2.586959 -2.314784 -0.590148 20 1 0 2.636676 -2.853112 0.362045 21 1 0 1.819199 -2.745541 -1.241603 22 1 0 3.561435 -2.260060 -1.085799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112473 0.000000 3 C 1.527840 2.225539 0.000000 4 H 2.339800 2.838008 1.065077 0.000000 5 C 2.111162 2.865251 1.342105 2.245371 0.000000 6 H 3.174028 3.885287 2.242209 2.906861 1.064060 7 C 1.579962 2.253866 2.110676 3.174242 1.528643 8 H 2.254726 2.432813 2.874955 3.899597 2.234304 9 C 1.505394 2.132014 2.600256 3.118317 3.280401 10 O 2.440832 2.834474 3.731949 4.320908 4.206725 11 O 2.351639 2.994220 2.734328 2.792190 3.708255 12 C 2.634050 3.449658 3.236955 4.239103 2.555096 13 O 3.247261 4.230963 3.620193 4.472163 3.055352 14 O 3.562797 4.085832 4.370451 5.418366 3.593892 15 C 4.822213 5.401239 5.631843 6.645208 4.854777 16 H 5.228232 5.963454 5.794464 6.762065 4.918627 17 H 4.906970 5.458684 5.896193 6.861115 5.337280 18 H 5.530775 5.965147 6.367167 7.413062 5.512452 19 C 3.712046 4.287801 4.162530 4.139968 5.057790 20 H 4.033473 4.395240 4.788178 4.846078 5.687253 21 H 4.102160 4.856483 4.507611 4.609072 5.170008 22 H 4.343139 4.868418 4.499251 4.211786 5.527701 6 7 8 9 10 6 H 0.000000 7 C 2.343161 0.000000 8 H 2.847006 1.113001 0.000000 9 C 4.291285 2.637453 3.425675 0.000000 10 O 5.184272 3.220148 3.841526 1.207601 0.000000 11 O 4.628126 3.590592 4.504260 1.372974 2.264416 12 C 3.073276 1.506580 2.163803 2.963126 3.141815 13 O 3.446984 2.464259 3.313579 3.167025 3.321471 14 O 3.998856 2.323185 2.325048 3.923643 3.788391 15 C 5.153746 3.692022 3.777384 4.863138 4.477952 16 H 5.046122 4.031265 4.291873 5.256199 5.001982 17 H 5.791550 4.080396 4.271344 4.629929 4.004551 18 H 5.745115 4.314276 4.128629 5.715897 5.302657 19 C 5.922484 4.843207 5.765796 2.405583 2.688798 20 H 6.629057 5.226540 6.021716 2.612464 2.493662 21 H 5.933119 4.931859 5.922254 2.787513 2.896331 22 H 6.334764 5.564384 6.504696 3.243670 3.711616 11 12 13 14 15 11 O 0.000000 12 C 3.932917 0.000000 13 O 3.826623 1.205257 0.000000 14 O 5.082286 1.377418 2.264499 0.000000 15 C 5.953179 2.411384 2.694111 1.453500 0.000000 16 H 6.172614 2.621392 2.504899 2.102545 1.094988 17 H 5.715124 2.788516 2.896486 2.078053 1.095146 18 H 6.885341 3.251266 3.718063 2.003457 1.094670 19 C 1.455150 4.865643 4.512252 5.944577 6.555035 20 H 2.105117 5.240490 5.018023 6.139490 6.701052 21 H 2.078482 4.635968 4.039650 5.716886 6.125152 22 H 2.003099 5.727986 5.348261 6.885605 7.552660 16 17 18 19 20 16 H 0.000000 17 H 1.803150 0.000000 18 H 1.816794 1.814931 0.000000 19 C 6.730448 6.111340 7.542295 0.000000 20 H 7.019654 6.127247 7.626608 1.094961 0.000000 21 H 6.168641 5.651613 7.166979 1.095172 1.803199 22 H 7.670210 7.160340 8.549497 1.094654 1.817455 21 22 21 H 0.000000 22 H 1.815311 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 0.746230 0.977053 0.837428 2 1 0 0.941529 1.235468 1.901701 3 6 0 1.062204 2.105138 -0.143326 4 1 0 2.015552 2.506386 -0.397328 5 6 0 -0.218904 2.305414 -0.489591 6 1 0 -0.759094 2.948869 -1.142571 7 6 0 -0.761569 1.207905 0.425690 8 1 0 -1.383600 1.575961 1.272083 9 6 0 1.339203 -0.380312 0.568812 10 8 0 0.967885 -1.448798 0.991611 11 8 0 2.459653 -0.244084 -0.212911 12 6 0 -1.459097 0.080430 -0.289880 13 8 0 -1.193272 -0.465465 -1.331022 14 8 0 -2.579895 -0.237956 0.444779 15 6 0 -3.388406 -1.344357 -0.039832 16 1 0 -3.563760 -1.245950 -1.116198 17 1 0 -2.865684 -2.279895 0.185722 18 1 0 -4.311398 -1.241321 0.539626 19 6 0 3.142248 -1.472659 -0.589910 20 1 0 3.258975 -2.128334 0.279230 21 1 0 2.557368 -1.965343 -1.373860 22 1 0 4.103691 -1.107092 -0.964418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4298066 0.6870354 0.5461947 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 427.0215627230 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000759 0.000066 -0.000437 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207102017088 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 0.000419958 -0.000215947 0.000241572 2 1 -0.000036824 0.000148647 0.000099355 3 6 -0.000196515 -0.000225886 -0.000107200 4 1 -0.000038694 -0.000025774 0.000003411 5 6 0.000161960 0.000100662 0.000070190 6 1 0.000003257 0.000020092 0.000029329 7 6 0.000212161 0.000130071 0.000590965 8 1 0.000058490 -0.000355285 -0.000430416 9 6 -0.000720889 0.000160353 -0.000695985 10 8 0.000299527 0.000115540 0.000249913 11 8 0.000167431 -0.000073494 0.000200688 12 6 -0.000772016 0.000874606 -0.000366916 13 8 0.000199640 -0.000427928 -0.000032479 14 8 0.000246478 -0.000265865 0.000088296 15 6 -0.000046061 -0.000089955 0.000059979 16 1 0.000008505 0.000039259 -0.000017899 17 1 -0.000005493 0.000009683 0.000006860 18 1 0.000034568 0.000004059 -0.000004825 19 6 0.000023730 0.000037839 0.000008585 20 1 0.000031836 0.000007280 0.000015402 21 1 -0.000021394 0.000027852 -0.000012755 22 1 -0.000029657 0.000004190 0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874606 RMS 0.000256353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538622 RMS 0.000112310 Search for a local minimum. Step number 6 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 6 DE= -1.08D-05 DEPred=-2.13D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.1778D+00 3.1188D-01 Trust test= 5.07D-01 RLast= 1.04D-01 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00668 0.00906 0.00956 0.00979 Eigenvalues --- 0.01136 0.01802 0.01952 0.02012 0.02694 Eigenvalues --- 0.03460 0.03676 0.03864 0.05049 0.06192 Eigenvalues --- 0.07047 0.07675 0.09195 0.10265 0.10280 Eigenvalues --- 0.10851 0.10914 0.10939 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16020 Eigenvalues --- 0.16023 0.19921 0.24132 0.24623 0.24822 Eigenvalues --- 0.24990 0.24995 0.25013 0.25709 0.26779 Eigenvalues --- 0.29626 0.31829 0.32003 0.32379 0.34112 Eigenvalues --- 0.34198 0.34238 0.34246 0.34267 0.34276 Eigenvalues --- 0.34434 0.37564 0.37863 0.37931 0.37996 Eigenvalues --- 0.49755 0.50612 0.51166 1.00602 1.02652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.61171888D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55712 0.92966 -0.32791 -0.22137 0.06250 Iteration 1 RMS(Cart)= 0.01063313 RMS(Int)= 0.00004350 Iteration 2 RMS(Cart)= 0.00008433 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10227 0.00012 -0.00014 0.00040 0.00026 2.10253 R2 2.88720 -0.00011 -0.00002 -0.00005 -0.00008 2.88712 R3 2.98569 0.00002 -0.00101 0.00128 0.00026 2.98595 R4 2.84478 -0.00030 -0.00011 -0.00029 -0.00040 2.84438 R5 2.01270 -0.00004 0.00002 -0.00005 -0.00003 2.01268 R6 2.53621 -0.00010 -0.00013 0.00009 -0.00004 2.53617 R7 2.01078 -0.00001 0.00000 -0.00001 -0.00001 2.01077 R8 2.88872 0.00002 -0.00030 0.00050 0.00021 2.88893 R9 2.10327 -0.00054 0.00056 -0.00139 -0.00083 2.10244 R10 2.84702 0.00022 -0.00059 0.00114 0.00055 2.84758 R11 2.28203 -0.00010 -0.00001 -0.00009 -0.00010 2.28194 R12 2.59454 -0.00001 -0.00039 0.00071 0.00032 2.59486 R13 2.74984 -0.00008 -0.00013 0.00007 -0.00005 2.74978 R14 2.27760 0.00029 -0.00019 0.00037 0.00018 2.27778 R15 2.60294 -0.00012 -0.00005 -0.00002 -0.00007 2.60287 R16 2.74672 0.00002 -0.00027 0.00041 0.00014 2.74686 R17 2.06923 0.00002 -0.00006 0.00011 0.00005 2.06927 R18 2.06953 -0.00001 -0.00004 0.00006 0.00003 2.06955 R19 2.06863 -0.00003 0.00003 -0.00009 -0.00006 2.06857 R20 2.06918 0.00001 -0.00009 0.00014 0.00006 2.06923 R21 2.06957 0.00001 -0.00001 0.00003 0.00002 2.06959 R22 2.06860 -0.00003 0.00004 -0.00009 -0.00006 2.06854 A1 1.98919 0.00003 0.00113 -0.00233 -0.00119 1.98800 A2 1.96374 -0.00001 -0.00023 0.00067 0.00044 1.96417 A3 1.88704 0.00005 0.00032 -0.00022 0.00010 1.88714 A4 1.49291 0.00000 0.00010 -0.00014 -0.00005 1.49287 A5 2.05980 -0.00005 -0.00071 0.00178 0.00108 2.06087 A6 2.05009 -0.00004 -0.00068 0.00022 -0.00045 2.04964 A7 2.23491 -0.00003 0.00022 -0.00045 -0.00022 2.23469 A8 1.64926 0.00005 -0.00018 0.00032 0.00012 1.64939 A9 2.39893 -0.00002 -0.00004 0.00017 0.00013 2.39906 A10 2.39376 0.00001 0.00007 -0.00006 0.00001 2.39377 A11 1.64812 -0.00001 -0.00010 0.00005 -0.00006 1.64806 A12 2.24130 0.00000 0.00003 0.00000 0.00003 2.24133 A13 1.49287 -0.00004 0.00021 -0.00028 -0.00008 1.49279 A14 1.96437 0.00000 -0.00073 0.00138 0.00065 1.96502 A15 2.04460 0.00010 -0.00035 0.00028 -0.00007 2.04453 A16 2.00018 0.00003 -0.00068 0.00180 0.00113 2.00131 A17 2.00124 -0.00001 0.00125 -0.00310 -0.00185 1.99939 A18 1.92827 -0.00007 0.00022 -0.00002 0.00020 1.92847 A19 2.23218 -0.00005 -0.00038 0.00060 0.00022 2.23240 A20 1.91090 0.00001 -0.00001 -0.00046 -0.00047 1.91043 A21 2.13893 0.00002 -0.00018 -0.00010 -0.00027 2.13866 A22 2.03370 0.00004 -0.00037 0.00036 -0.00001 2.03370 A23 2.27461 -0.00006 0.00038 -0.00069 -0.00033 2.27428 A24 1.87170 0.00004 -0.00020 0.00090 0.00068 1.87239 A25 2.13590 0.00003 0.00012 0.00009 0.00019 2.13609 A26 2.03839 0.00008 -0.00019 0.00010 -0.00009 2.03830 A27 1.92667 -0.00005 -0.00019 0.00016 -0.00003 1.92664 A28 1.89240 0.00002 0.00006 -0.00003 0.00003 1.89243 A29 1.79351 -0.00004 -0.00004 0.00001 -0.00004 1.79347 A30 1.93442 0.00003 0.00005 -0.00004 0.00001 1.93443 A31 1.95720 0.00002 0.00006 -0.00005 0.00001 1.95721 A32 1.95394 0.00001 0.00005 -0.00003 0.00003 1.95396 A33 1.92830 0.00001 -0.00011 0.00020 0.00009 1.92838 A34 1.89100 -0.00005 -0.00001 -0.00007 -0.00009 1.89091 A35 1.79126 -0.00001 -0.00004 0.00008 0.00004 1.79131 A36 1.93450 0.00004 0.00003 -0.00009 -0.00006 1.93444 A37 1.95834 0.00000 0.00007 -0.00010 -0.00003 1.95831 A38 1.95454 0.00001 0.00005 0.00000 0.00005 1.95460 D1 1.19075 0.00004 0.00041 0.00122 0.00163 1.19238 D2 -1.96265 0.00009 0.00015 0.00465 0.00480 -1.95785 D3 -3.12575 0.00003 0.00032 0.00166 0.00197 -3.12378 D4 0.00403 0.00008 0.00005 0.00509 0.00514 0.00917 D5 -1.05152 -0.00003 -0.00055 0.00220 0.00165 -1.04988 D6 2.07826 0.00003 -0.00082 0.00563 0.00482 2.08308 D7 1.98840 -0.00004 0.00120 -0.00699 -0.00578 1.98262 D8 -0.01554 -0.00006 0.00193 -0.00898 -0.00705 -0.02259 D9 -2.27914 -0.00005 0.00267 -0.01061 -0.00793 -2.28708 D10 -0.00354 -0.00007 -0.00005 -0.00447 -0.00451 -0.00805 D11 -2.00747 -0.00009 0.00067 -0.00646 -0.00578 -2.01326 D12 2.01211 -0.00009 0.00142 -0.00809 -0.00667 2.00544 D13 -2.08694 -0.00001 0.00084 -0.00647 -0.00563 -2.09257 D14 2.19231 -0.00003 0.00156 -0.00846 -0.00690 2.18542 D15 -0.07129 -0.00002 0.00231 -0.01009 -0.00778 -0.07908 D16 1.20760 -0.00021 -0.00734 0.00522 -0.00212 1.20547 D17 -1.88234 0.00014 0.00388 0.00424 0.00813 -1.87421 D18 -2.78615 -0.00015 -0.00600 0.00323 -0.00277 -2.78893 D19 0.40710 0.00019 0.00521 0.00225 0.00747 0.41458 D20 -1.03719 -0.00021 -0.00674 0.00430 -0.00245 -1.03964 D21 2.15606 0.00013 0.00448 0.00332 0.00780 2.16386 D22 -3.14076 -0.00004 0.00098 -0.00328 -0.00230 3.14013 D23 -0.00417 -0.00009 -0.00006 -0.00526 -0.00532 -0.00948 D24 -0.01291 0.00002 0.00068 0.00071 0.00139 -0.01153 D25 3.12368 -0.00002 -0.00036 -0.00127 -0.00163 3.12205 D26 0.00403 0.00008 0.00005 0.00508 0.00514 0.00917 D27 1.97254 0.00007 -0.00072 0.00667 0.00594 1.97848 D28 -2.05351 0.00000 0.00015 0.00539 0.00554 -2.04797 D29 3.14128 0.00004 -0.00085 0.00337 0.00252 -3.13938 D30 -1.17339 0.00003 -0.00163 0.00495 0.00332 -1.17007 D31 1.08375 -0.00004 -0.00075 0.00367 0.00292 1.08667 D32 -1.03419 0.00017 0.00653 -0.00292 0.00361 -1.03058 D33 2.15472 -0.00027 -0.00201 -0.01023 -0.01224 2.14248 D34 0.67623 0.00017 0.00732 -0.00493 0.00239 0.67862 D35 -2.41804 -0.00027 -0.00122 -0.01224 -0.01346 -2.43150 D36 2.96854 0.00015 0.00770 -0.00517 0.00252 2.97106 D37 -0.12574 -0.00030 -0.00084 -0.01248 -0.01332 -0.13906 D38 -3.12020 -0.00018 -0.00744 0.00473 -0.00269 -3.12289 D39 0.06976 0.00015 0.00311 0.00379 0.00688 0.07664 D40 -0.80555 -0.00003 0.00095 -0.00287 -0.00192 -0.80747 D41 1.31674 -0.00001 0.00092 -0.00291 -0.00199 1.31474 D42 -2.89665 -0.00003 0.00095 -0.00290 -0.00195 -2.89860 D43 -3.10439 0.00022 0.00352 0.00535 0.00887 -3.09552 D44 0.07992 -0.00018 -0.00420 -0.00122 -0.00542 0.07450 D45 -0.81842 -0.00003 0.00074 -0.00180 -0.00106 -0.81948 D46 1.30367 0.00000 0.00072 -0.00177 -0.00106 1.30261 D47 -2.90867 0.00000 0.00078 -0.00182 -0.00103 -2.90971 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.040893 0.001800 NO RMS Displacement 0.010655 0.001200 NO Predicted change in Energy=-1.667350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017780 0.836243 0.590672 2 1 0 1.387898 1.179312 1.582248 3 6 0 1.487730 1.700358 -0.578351 4 1 0 2.475566 1.802996 -0.963063 5 6 0 0.264669 2.179490 -0.853567 6 1 0 -0.170912 2.848999 -1.556588 7 6 0 -0.424803 1.388737 0.258382 8 1 0 -0.843625 2.011343 1.079808 9 6 0 1.228168 -0.651492 0.501462 10 8 0 0.658875 -1.519586 1.118303 11 8 0 2.260464 -0.916406 -0.364393 12 6 0 -1.448180 0.393052 -0.223254 13 8 0 -1.435192 -0.336086 -1.182973 14 8 0 -2.519980 0.458186 0.639403 15 6 0 -3.612917 -0.469080 0.397430 16 1 0 -3.884061 -0.470650 -0.663481 17 1 0 -3.298181 -1.467048 0.720505 18 1 0 -4.413636 -0.068609 1.027275 19 6 0 2.580353 -2.318776 -0.584415 20 1 0 2.625809 -2.855646 0.368848 21 1 0 1.813559 -2.748812 -1.237499 22 1 0 3.556480 -2.267249 -1.077086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112613 0.000000 3 C 1.527797 2.224780 0.000000 4 H 2.339625 2.837360 1.065062 0.000000 5 C 2.111236 2.862725 1.342084 2.245396 0.000000 6 H 3.174098 3.882014 2.242190 2.906929 1.064054 7 C 1.580099 2.254410 2.110690 3.174220 1.528754 8 H 2.254982 2.434012 2.877746 3.903045 2.234844 9 C 1.505183 2.132008 2.600878 3.118549 3.283122 10 O 2.440725 2.833862 3.732784 4.321111 4.210324 11 O 2.351210 2.990454 2.736851 2.792816 3.715786 12 C 2.634360 3.452735 3.233375 4.234506 2.553920 13 O 3.246112 4.232342 3.613329 4.462965 3.053875 14 O 3.558236 4.084175 4.368942 5.415892 3.598071 15 C 4.815035 5.397142 5.628074 6.639495 4.859587 16 H 5.225793 5.963155 5.794538 6.760479 4.926594 17 H 4.893825 5.450244 5.884253 6.845709 5.335619 18 H 5.523555 5.960125 6.366585 7.411171 5.520693 19 C 3.711685 4.284040 4.165009 4.140454 5.066481 20 H 4.032990 4.391544 4.790573 4.847630 5.694021 21 H 4.102205 4.854103 4.509518 4.607876 5.180214 22 H 4.342589 4.863496 4.502263 4.212870 5.537099 6 7 8 9 10 6 H 0.000000 7 C 2.343275 0.000000 8 H 2.846892 1.112561 0.000000 9 C 4.294931 2.637032 3.423084 0.000000 10 O 5.189231 3.220585 3.837506 1.207549 0.000000 11 O 4.638016 3.593354 4.504754 1.373142 2.264354 12 C 3.072600 1.506872 2.163868 2.962959 3.146051 13 O 3.447138 2.464428 3.313692 3.167064 3.328913 14 O 4.007054 2.323977 2.327321 3.911397 3.774393 15 C 5.164807 3.692546 3.779830 4.845637 4.457737 16 H 5.060157 4.034058 4.294601 5.246397 4.991321 17 H 5.795966 4.077422 4.272370 4.604449 3.977347 18 H 5.761032 4.315767 4.132062 5.696156 5.276740 19 C 5.934684 4.846331 5.765692 2.405695 2.688872 20 H 6.638670 5.228119 6.019139 2.613290 2.493105 21 H 5.947725 4.936318 5.923649 2.786650 2.897256 22 H 6.348178 5.567793 6.505342 3.243997 3.711448 11 12 13 14 15 11 O 0.000000 12 C 3.935562 0.000000 13 O 3.829455 1.205351 0.000000 14 O 5.074421 1.377379 2.264659 0.000000 15 C 5.939451 2.411349 2.694039 1.453576 0.000000 16 H 6.167929 2.621697 2.506978 2.102608 1.095013 17 H 5.690232 2.788037 2.893618 2.078148 1.095160 18 H 6.870161 3.251289 3.718584 2.003470 1.094639 19 C 1.455122 4.869654 4.518179 5.934866 6.537736 20 H 2.105178 5.244236 5.024746 6.126486 6.679687 21 H 2.078401 4.641007 4.047049 5.708515 6.108748 22 H 2.003089 5.731741 5.353260 6.877331 7.537099 16 17 18 19 20 16 H 0.000000 17 H 1.803186 0.000000 18 H 1.816795 1.814933 0.000000 19 C 6.723873 6.081564 7.521747 0.000000 20 H 7.009445 6.094713 7.599664 1.094991 0.000000 21 H 6.162985 5.621973 7.147772 1.095182 1.803195 22 H 7.665539 7.131481 8.531418 1.094625 1.817439 21 22 21 H 0.000000 22 H 1.815326 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 0.745582 0.976344 0.836511 2 1 0 0.945127 1.233363 1.900480 3 6 0 1.061100 2.105706 -0.142853 4 1 0 2.014769 2.504268 -0.399797 5 6 0 -0.221105 2.313970 -0.480147 6 1 0 -0.762181 2.963444 -1.126391 7 6 0 -0.762998 1.211142 0.429365 8 1 0 -1.383540 1.573051 1.278919 9 6 0 1.333898 -0.382173 0.564682 10 8 0 0.962554 -1.449919 0.989180 11 8 0 2.458063 -0.246749 -0.212127 12 6 0 -1.462230 0.089640 -0.294493 13 8 0 -1.196171 -0.449642 -1.339126 14 8 0 -2.573357 -0.245963 0.447087 15 6 0 -3.374022 -1.357545 -0.038924 16 1 0 -3.560247 -1.252697 -1.112880 17 1 0 -2.838974 -2.288964 0.174518 18 1 0 -4.292741 -1.269240 0.549625 19 6 0 3.139460 -1.476017 -0.588930 20 1 0 3.252838 -2.133088 0.279637 21 1 0 2.555632 -1.966643 -1.374967 22 1 0 4.102481 -1.111714 -0.960520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4240449 0.6892937 0.5469372 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 427.0642364998 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001283 -0.000079 -0.000297 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207113837404 A.U. after 11 cycles NFock= 10 Conv=0.23D-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 0.000010471 -0.000388922 -0.000205689 2 1 -0.000117884 0.000092923 0.000083197 3 6 -0.000093112 0.000078505 0.000121073 4 1 -0.000028517 -0.000044291 -0.000031062 5 6 0.000133041 -0.000157004 -0.000081484 6 1 0.000011138 0.000024028 0.000037677 7 6 -0.000022951 0.000655704 0.000261119 8 1 0.000019340 -0.000275711 -0.000316432 9 6 0.000126964 0.000183140 0.000003432 10 8 -0.000025744 0.000025297 -0.000043315 11 8 -0.000055096 -0.000106555 0.000006516 12 6 -0.000092926 -0.000270645 0.000587860 13 8 -0.000043680 0.000054391 -0.000245807 14 8 0.000190766 0.000017107 -0.000183170 15 6 -0.000056494 -0.000032132 -0.000024604 16 1 0.000008251 0.000032420 0.000009102 17 1 0.000016062 0.000014256 0.000013316 18 1 0.000026872 0.000008842 0.000007151 19 6 -0.000024085 0.000034274 0.000000221 20 1 0.000031735 0.000033262 0.000018674 21 1 0.000004432 0.000012399 -0.000017613 22 1 -0.000018584 0.000008713 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655704 RMS 0.000156939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395201 RMS 0.000067056 Search for a local minimum. Step number 7 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 6 7 DE= -1.18D-05 DEPred=-1.67D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 1.1778D+00 1.1793D-01 Trust test= 7.09D-01 RLast= 3.93D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00582 0.00928 0.00975 0.01010 Eigenvalues --- 0.01137 0.01893 0.01987 0.02029 0.03464 Eigenvalues --- 0.03535 0.03781 0.03945 0.05132 0.06148 Eigenvalues --- 0.07018 0.07704 0.09655 0.10275 0.10294 Eigenvalues --- 0.10884 0.10916 0.10952 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16019 Eigenvalues --- 0.16041 0.19926 0.24108 0.24644 0.24811 Eigenvalues --- 0.24992 0.25011 0.25037 0.25691 0.26785 Eigenvalues --- 0.29635 0.31862 0.32003 0.32380 0.34007 Eigenvalues --- 0.34195 0.34238 0.34245 0.34267 0.34274 Eigenvalues --- 0.34319 0.37571 0.37856 0.37914 0.37997 Eigenvalues --- 0.49919 0.50651 0.51265 1.00573 1.02491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.15978862D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90679 0.09454 -0.15395 0.08357 0.06904 Iteration 1 RMS(Cart)= 0.00594413 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10253 0.00006 -0.00005 0.00021 0.00016 2.10269 R2 2.88712 -0.00008 -0.00003 -0.00022 -0.00025 2.88687 R3 2.98595 -0.00006 0.00035 -0.00060 -0.00025 2.98570 R4 2.84438 -0.00018 0.00008 -0.00067 -0.00058 2.84380 R5 2.01268 -0.00002 -0.00003 -0.00003 -0.00006 2.01262 R6 2.53617 -0.00010 0.00003 -0.00023 -0.00020 2.53597 R7 2.01077 -0.00001 0.00000 -0.00003 -0.00004 2.01074 R8 2.88893 0.00000 -0.00006 -0.00001 -0.00006 2.88886 R9 2.10244 -0.00040 -0.00015 -0.00103 -0.00117 2.10126 R10 2.84758 0.00003 0.00004 0.00004 0.00008 2.84766 R11 2.28194 -0.00003 0.00008 -0.00008 0.00001 2.28194 R12 2.59486 -0.00005 -0.00018 -0.00005 -0.00023 2.59463 R13 2.74978 -0.00009 0.00005 -0.00026 -0.00022 2.74957 R14 2.27778 0.00016 0.00005 0.00011 0.00016 2.27794 R15 2.60287 -0.00025 -0.00003 -0.00048 -0.00051 2.60236 R16 2.74686 -0.00001 0.00003 -0.00007 -0.00004 2.74682 R17 2.06927 -0.00001 0.00000 -0.00003 -0.00003 2.06925 R18 2.06955 0.00000 -0.00002 -0.00001 -0.00002 2.06953 R19 2.06857 -0.00001 0.00002 -0.00005 -0.00003 2.06854 R20 2.06923 0.00000 0.00000 -0.00001 -0.00001 2.06923 R21 2.06959 0.00000 0.00001 0.00001 0.00002 2.06961 R22 2.06854 -0.00002 0.00000 -0.00005 -0.00004 2.06850 A1 1.98800 -0.00001 0.00055 -0.00006 0.00049 1.98849 A2 1.96417 -0.00010 -0.00034 -0.00089 -0.00124 1.96293 A3 1.88714 0.00005 0.00016 0.00065 0.00081 1.88795 A4 1.49287 0.00001 -0.00008 0.00008 -0.00001 1.49286 A5 2.06087 -0.00003 -0.00052 0.00038 -0.00014 2.06073 A6 2.04964 0.00005 0.00019 -0.00039 -0.00021 2.04943 A7 2.23469 -0.00001 0.00007 -0.00006 0.00002 2.23471 A8 1.64939 0.00002 0.00008 0.00001 0.00009 1.64948 A9 2.39906 -0.00001 -0.00016 0.00004 -0.00012 2.39894 A10 2.39377 0.00000 -0.00001 0.00007 0.00007 2.39384 A11 1.64806 0.00000 0.00003 -0.00013 -0.00009 1.64797 A12 2.24133 0.00000 -0.00003 0.00006 0.00003 2.24136 A13 1.49279 -0.00002 -0.00003 0.00005 0.00002 1.49281 A14 1.96502 0.00008 -0.00007 0.00068 0.00061 1.96564 A15 2.04453 -0.00006 0.00020 -0.00132 -0.00112 2.04341 A16 2.00131 0.00006 -0.00036 0.00122 0.00086 2.00217 A17 1.99939 0.00004 0.00085 -0.00024 0.00061 2.00001 A18 1.92847 -0.00007 -0.00047 -0.00026 -0.00073 1.92774 A19 2.23240 -0.00002 -0.00049 0.00010 -0.00039 2.23202 A20 1.91043 0.00002 0.00043 -0.00005 0.00039 1.91082 A21 2.13866 0.00001 0.00017 -0.00008 0.00009 2.13875 A22 2.03370 0.00005 0.00021 -0.00009 0.00012 2.03382 A23 2.27428 -0.00003 0.00017 -0.00032 -0.00014 2.27414 A24 1.87239 -0.00005 -0.00020 0.00010 -0.00009 1.87230 A25 2.13609 0.00007 -0.00004 0.00020 0.00016 2.13625 A26 2.03830 0.00006 0.00025 -0.00008 0.00017 2.03847 A27 1.92664 -0.00003 0.00002 -0.00020 -0.00018 1.92646 A28 1.89243 -0.00002 -0.00001 -0.00007 -0.00008 1.89235 A29 1.79347 -0.00004 -0.00004 -0.00022 -0.00025 1.79322 A30 1.93443 0.00004 0.00009 0.00023 0.00032 1.93474 A31 1.95721 0.00002 -0.00002 0.00012 0.00010 1.95730 A32 1.95396 0.00001 -0.00005 0.00009 0.00005 1.95401 A33 1.92838 -0.00004 0.00001 -0.00019 -0.00018 1.92820 A34 1.89091 0.00000 -0.00008 0.00004 -0.00004 1.89087 A35 1.79131 -0.00002 -0.00004 -0.00011 -0.00015 1.79115 A36 1.93444 0.00005 0.00018 0.00024 0.00042 1.93486 A37 1.95831 0.00000 0.00000 -0.00002 -0.00002 1.95829 A38 1.95460 0.00000 -0.00009 0.00002 -0.00007 1.95452 D1 1.19238 0.00008 -0.00004 0.00172 0.00168 1.19406 D2 -1.95785 0.00006 -0.00044 0.00063 0.00019 -1.95766 D3 -3.12378 -0.00002 -0.00040 0.00076 0.00036 -3.12342 D4 0.00917 -0.00005 -0.00080 -0.00032 -0.00113 0.00805 D5 -1.04988 0.00004 -0.00033 0.00043 0.00009 -1.04978 D6 2.08308 0.00002 -0.00074 -0.00066 -0.00140 2.08168 D7 1.98262 0.00003 0.00124 0.00016 0.00140 1.98401 D8 -0.02259 -0.00004 0.00165 -0.00126 0.00039 -0.02220 D9 -2.28708 0.00005 0.00222 -0.00029 0.00193 -2.28515 D10 -0.00805 0.00004 0.00071 0.00028 0.00099 -0.00706 D11 -2.01326 -0.00003 0.00112 -0.00114 -0.00002 -2.01327 D12 2.00544 0.00006 0.00169 -0.00017 0.00152 2.00696 D13 -2.09257 0.00006 0.00131 -0.00011 0.00120 -2.09137 D14 2.18542 -0.00001 0.00172 -0.00153 0.00019 2.18561 D15 -0.07908 0.00008 0.00229 -0.00056 0.00173 -0.07734 D16 1.20547 -0.00001 -0.00668 -0.00129 -0.00797 1.19751 D17 -1.87421 -0.00005 -0.00910 -0.00053 -0.00964 -1.88385 D18 -2.78893 0.00001 -0.00619 -0.00039 -0.00658 -2.79551 D19 0.41458 -0.00003 -0.00861 0.00036 -0.00825 0.40632 D20 -1.03964 0.00004 -0.00650 -0.00031 -0.00681 -1.04645 D21 2.16386 -0.00001 -0.00893 0.00044 -0.00848 2.15538 D22 3.14013 0.00002 0.00023 -0.00017 0.00007 3.14019 D23 -0.00948 0.00005 0.00083 0.00033 0.00116 -0.00832 D24 -0.01153 -0.00001 -0.00024 -0.00143 -0.00167 -0.01319 D25 3.12205 0.00002 0.00036 -0.00093 -0.00057 3.12148 D26 0.00917 -0.00005 -0.00080 -0.00032 -0.00113 0.00804 D27 1.97848 0.00003 -0.00093 0.00059 -0.00034 1.97814 D28 -2.04797 0.00003 -0.00114 0.00115 0.00001 -2.04796 D29 -3.13938 -0.00002 -0.00028 0.00011 -0.00017 -3.13956 D30 -1.17007 0.00006 -0.00041 0.00102 0.00061 -1.16946 D31 1.08667 0.00005 -0.00062 0.00159 0.00097 1.08763 D32 -1.03058 -0.00010 -0.00242 -0.00607 -0.00850 -1.03908 D33 2.14248 0.00004 -0.00066 -0.00530 -0.00596 2.13652 D34 0.67862 -0.00014 -0.00185 -0.00685 -0.00871 0.66992 D35 -2.43150 0.00000 -0.00009 -0.00608 -0.00617 -2.43767 D36 2.97106 -0.00008 -0.00204 -0.00558 -0.00762 2.96344 D37 -0.13906 0.00005 -0.00028 -0.00481 -0.00509 -0.14415 D38 -3.12289 -0.00001 0.00104 -0.00041 0.00063 -3.12226 D39 0.07664 -0.00005 -0.00121 0.00029 -0.00092 0.07572 D40 -0.80747 -0.00004 0.00032 -0.00225 -0.00193 -0.80940 D41 1.31474 0.00000 0.00050 -0.00205 -0.00155 1.31319 D42 -2.89860 -0.00001 0.00034 -0.00207 -0.00173 -2.90033 D43 -3.09552 -0.00009 -0.00157 -0.00046 -0.00203 -3.09754 D44 0.07450 0.00003 0.00002 0.00025 0.00027 0.07477 D45 -0.81948 -0.00002 0.00026 -0.00135 -0.00110 -0.82057 D46 1.30261 0.00000 0.00037 -0.00124 -0.00087 1.30174 D47 -2.90971 -0.00001 0.00030 -0.00128 -0.00098 -2.91068 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022818 0.001800 NO RMS Displacement 0.005946 0.001200 NO Predicted change in Energy=-2.367168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017354 0.838462 0.593014 2 1 0 1.383630 1.182728 1.585697 3 6 0 1.490326 1.701484 -0.575423 4 1 0 2.479069 1.803503 -0.957875 5 6 0 0.267919 2.179349 -0.855197 6 1 0 -0.165909 2.847634 -1.560435 7 6 0 -0.424205 1.390738 0.256578 8 1 0 -0.845431 2.013803 1.075583 9 6 0 1.227588 -0.649068 0.505263 10 8 0 0.660728 -1.515980 1.126000 11 8 0 2.254804 -0.915749 -0.365884 12 6 0 -1.445884 0.393123 -0.224806 13 8 0 -1.433545 -0.332872 -1.187020 14 8 0 -2.516094 0.454295 0.639681 15 6 0 -3.608392 -0.473488 0.396934 16 1 0 -3.882042 -0.471271 -0.663317 17 1 0 -3.291542 -1.472166 0.715678 18 1 0 -4.407921 -0.076198 1.030268 19 6 0 2.572972 -2.318439 -0.585600 20 1 0 2.625496 -2.853325 0.368410 21 1 0 1.801484 -2.749552 -1.232433 22 1 0 3.545460 -2.267735 -1.085450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112697 0.000000 3 C 1.527663 2.225069 0.000000 4 H 2.339481 2.838152 1.065030 0.000000 5 C 2.111148 2.862870 1.341979 2.245214 0.000000 6 H 3.173992 3.882155 2.242102 2.906749 1.064036 7 C 1.579966 2.253463 2.110502 3.173999 1.528721 8 H 2.254832 2.433026 2.877347 3.902753 2.234919 9 C 1.504874 2.132408 2.600386 3.118025 3.282036 10 O 2.440216 2.831419 3.732981 4.320632 4.211282 11 O 2.351176 2.995199 2.734638 2.791967 3.710360 12 C 2.633381 3.450731 3.233585 4.234597 2.554431 13 O 3.247684 4.233377 3.614094 4.463760 3.052268 14 O 3.554577 4.078408 4.368451 5.415182 3.600167 15 C 4.812192 5.392262 5.627869 6.639079 4.861190 16 H 5.224734 5.959956 5.795768 6.762033 4.927959 17 H 4.890873 5.446341 5.882624 6.843299 5.335820 18 H 5.519185 5.952769 6.366138 7.410575 5.523219 19 C 3.711483 4.288034 4.163173 4.139785 5.061231 20 H 4.033096 4.394741 4.788081 4.844226 5.690623 21 H 4.101337 4.855851 4.510012 4.611379 5.175732 22 H 4.342467 4.869725 4.498711 4.210516 5.529181 6 7 8 9 10 6 H 0.000000 7 C 2.343246 0.000000 8 H 2.847036 1.111940 0.000000 9 C 4.293701 2.636489 3.422508 0.000000 10 O 5.190510 3.222109 3.838024 1.207552 0.000000 11 O 4.631399 3.589490 4.502395 1.373021 2.264304 12 C 3.073576 1.506915 2.162905 2.960847 3.147565 13 O 3.444119 2.464462 3.312421 3.169453 3.337033 14 O 4.011478 2.323724 2.326627 3.905207 3.769707 15 C 5.168350 3.692436 3.779039 4.840379 4.454628 16 H 5.062569 4.033599 4.291896 5.244570 4.992978 17 H 5.797495 4.077820 4.273754 4.598294 3.973755 18 H 5.766733 4.315147 4.130556 5.688829 5.270042 19 C 5.927908 4.842555 5.763101 2.405585 2.688902 20 H 6.634253 5.227357 6.019665 2.613738 2.494543 21 H 5.941946 4.930807 5.917994 2.785853 2.895726 22 H 6.337733 5.562707 6.502427 3.243914 3.711781 11 12 13 14 15 11 O 0.000000 12 C 3.927867 0.000000 13 O 3.823340 1.205436 0.000000 14 O 5.064549 1.377109 2.264593 0.000000 15 C 5.929128 2.411228 2.694187 1.453555 0.000000 16 H 6.160106 2.621896 2.507699 2.102448 1.094998 17 H 5.678145 2.787520 2.893165 2.078063 1.095148 18 H 6.859008 3.251021 3.718758 2.003245 1.094622 19 C 1.455007 4.861476 4.511803 5.923510 6.525219 20 H 2.104947 5.240941 5.024725 6.119631 6.672765 21 H 2.078278 4.630024 4.038295 5.693060 6.091147 22 H 2.002856 5.721397 5.342705 6.864981 7.522924 16 17 18 19 20 16 H 0.000000 17 H 1.803359 0.000000 18 H 1.816827 1.814936 0.000000 19 C 6.714557 6.066468 7.508099 0.000000 20 H 7.006189 6.086011 7.590747 1.094987 0.000000 21 H 6.149547 5.600515 7.129050 1.095192 1.803458 22 H 7.653317 7.114885 8.516769 1.094602 1.817404 21 22 21 H 0.000000 22 H 1.815269 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 0.745476 0.976546 0.838602 2 1 0 0.941621 1.233132 1.903396 3 6 0 1.064812 2.105454 -0.139838 4 1 0 2.019627 2.502435 -0.394838 5 6 0 -0.216061 2.314714 -0.481132 6 1 0 -0.754630 2.964485 -1.129140 7 6 0 -0.761715 1.213598 0.428149 8 1 0 -1.383823 1.576124 1.275478 9 6 0 1.332081 -0.382535 0.567610 10 8 0 0.961670 -1.448957 0.996239 11 8 0 2.451970 -0.250027 -0.215638 12 6 0 -1.460207 0.091478 -0.295556 13 8 0 -1.196346 -0.444519 -1.342534 14 8 0 -2.568933 -0.246973 0.447818 15 6 0 -3.370057 -1.357877 -0.038922 16 1 0 -3.560055 -1.249646 -1.111865 17 1 0 -2.833284 -2.289334 0.169914 18 1 0 -4.286735 -1.272181 0.553154 19 6 0 3.130438 -1.480610 -0.592986 20 1 0 3.249814 -2.134548 0.277135 21 1 0 2.541121 -1.973639 -1.373418 22 1 0 4.090853 -1.117623 -0.972455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4207680 0.6908593 0.5481021 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 427.1450084857 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000108 0.000480 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207117296780 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 0.000056986 -0.000130788 0.000030674 2 1 -0.000025149 0.000035244 0.000044091 3 6 0.000051122 -0.000002422 0.000012549 4 1 -0.000000177 -0.000019742 -0.000020557 5 6 0.000002944 -0.000005855 -0.000033742 6 1 -0.000002087 0.000016550 0.000017290 7 6 -0.000043032 0.000295991 0.000054777 8 1 -0.000019787 -0.000046778 -0.000107184 9 6 0.000099178 0.000065385 -0.000047707 10 8 -0.000036929 -0.000047704 0.000003448 11 8 -0.000001372 -0.000026301 0.000023734 12 6 -0.000161030 -0.000117090 0.000201263 13 8 -0.000003116 0.000012987 -0.000100966 14 8 0.000113010 0.000010641 -0.000078654 15 6 -0.000043374 -0.000041536 -0.000005348 16 1 0.000001467 0.000015244 0.000007515 17 1 -0.000002339 -0.000002006 0.000004020 18 1 0.000000641 -0.000000970 0.000011466 19 6 -0.000017934 -0.000005826 -0.000001303 20 1 0.000020264 0.000012653 0.000003127 21 1 0.000006991 -0.000013445 -0.000006013 22 1 0.000003723 -0.000004233 -0.000012479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295991 RMS 0.000064356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144590 RMS 0.000033232 Search for a local minimum. Step number 8 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 6 7 8 DE= -3.46D-06 DEPred=-2.37D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.1778D+00 8.1887D-02 Trust test= 1.46D+00 RLast= 2.73D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00315 0.00920 0.00975 0.01022 Eigenvalues --- 0.01136 0.01840 0.01975 0.02027 0.03468 Eigenvalues --- 0.03557 0.03795 0.03913 0.05287 0.06231 Eigenvalues --- 0.07046 0.07695 0.08886 0.10251 0.10278 Eigenvalues --- 0.10901 0.10917 0.10972 0.15955 0.15974 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16019 Eigenvalues --- 0.16097 0.19933 0.24129 0.24755 0.24834 Eigenvalues --- 0.24933 0.25014 0.25043 0.26364 0.26772 Eigenvalues --- 0.29709 0.31309 0.32081 0.32398 0.34109 Eigenvalues --- 0.34197 0.34240 0.34245 0.34270 0.34274 Eigenvalues --- 0.34601 0.37605 0.37901 0.37993 0.38529 Eigenvalues --- 0.49299 0.50640 0.52413 1.00911 1.02070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.73844216D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57209 -0.47685 -0.06406 -0.05879 0.02761 Iteration 1 RMS(Cart)= 0.00596371 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10269 0.00004 0.00013 0.00021 0.00034 2.10303 R2 2.88687 0.00001 -0.00015 0.00015 0.00000 2.88687 R3 2.98570 0.00014 -0.00008 0.00062 0.00054 2.98624 R4 2.84380 0.00003 -0.00037 0.00016 -0.00021 2.84359 R5 2.01262 0.00001 -0.00004 0.00005 0.00001 2.01263 R6 2.53597 0.00005 -0.00011 0.00016 0.00005 2.53602 R7 2.01074 0.00000 -0.00002 0.00000 -0.00002 2.01072 R8 2.88886 0.00002 0.00001 0.00012 0.00012 2.88899 R9 2.10126 -0.00010 -0.00077 -0.00024 -0.00101 2.10025 R10 2.84766 0.00013 0.00013 0.00059 0.00073 2.84838 R11 2.28194 0.00005 -0.00001 0.00004 0.00003 2.28197 R12 2.59463 0.00001 -0.00006 0.00013 0.00007 2.59470 R13 2.74957 0.00002 -0.00012 0.00006 -0.00007 2.74950 R14 2.27794 0.00007 0.00012 0.00006 0.00018 2.27812 R15 2.60236 -0.00009 -0.00029 -0.00025 -0.00055 2.60181 R16 2.74682 0.00005 0.00001 0.00018 0.00018 2.74700 R17 2.06925 -0.00001 -0.00001 -0.00004 -0.00005 2.06920 R18 2.06953 0.00000 -0.00001 0.00002 0.00001 2.06954 R19 2.06854 0.00001 -0.00003 0.00002 0.00000 2.06853 R20 2.06923 0.00000 0.00001 -0.00002 -0.00001 2.06922 R21 2.06961 0.00000 0.00001 0.00001 0.00002 2.06964 R22 2.06850 0.00001 -0.00003 0.00005 0.00001 2.06851 A1 1.98849 0.00001 0.00005 -0.00012 -0.00006 1.98843 A2 1.96293 -0.00003 -0.00061 -0.00043 -0.00104 1.96189 A3 1.88795 0.00001 0.00044 0.00014 0.00058 1.88854 A4 1.49286 -0.00001 -0.00001 -0.00007 -0.00008 1.49278 A5 2.06073 -0.00003 0.00011 -0.00030 -0.00019 2.06054 A6 2.04943 0.00006 -0.00016 0.00071 0.00056 2.04999 A7 2.23471 0.00000 -0.00003 -0.00008 -0.00011 2.23459 A8 1.64948 0.00001 0.00007 0.00006 0.00013 1.64961 A9 2.39894 -0.00001 -0.00004 0.00001 -0.00003 2.39891 A10 2.39384 0.00000 0.00004 0.00001 0.00005 2.39389 A11 1.64797 0.00002 -0.00006 0.00009 0.00004 1.64801 A12 2.24136 -0.00002 0.00002 -0.00010 -0.00008 2.24128 A13 1.49281 -0.00002 0.00000 -0.00008 -0.00008 1.49273 A14 1.96564 0.00003 0.00046 0.00052 0.00098 1.96662 A15 2.04341 0.00000 -0.00065 -0.00043 -0.00108 2.04232 A16 2.00217 0.00002 0.00067 0.00017 0.00084 2.00301 A17 2.00001 0.00003 0.00003 0.00011 0.00014 2.00015 A18 1.92774 -0.00004 -0.00036 -0.00023 -0.00059 1.92715 A19 2.23202 0.00000 -0.00015 0.00032 0.00017 2.23219 A20 1.91082 0.00002 0.00015 -0.00008 0.00007 1.91088 A21 2.13875 -0.00002 0.00002 -0.00023 -0.00021 2.13855 A22 2.03382 0.00005 0.00007 0.00013 0.00020 2.03402 A23 2.27414 -0.00003 -0.00016 -0.00031 -0.00047 2.27367 A24 1.87230 0.00000 0.00004 0.00012 0.00016 1.87246 A25 2.13625 0.00003 0.00010 0.00019 0.00029 2.13654 A26 2.03847 0.00007 0.00007 0.00024 0.00031 2.03878 A27 1.92646 -0.00001 -0.00010 -0.00013 -0.00023 1.92623 A28 1.89235 0.00001 -0.00005 0.00011 0.00006 1.89241 A29 1.79322 -0.00001 -0.00014 -0.00004 -0.00019 1.79303 A30 1.93474 0.00001 0.00017 0.00008 0.00025 1.93499 A31 1.95730 0.00000 0.00005 0.00003 0.00008 1.95739 A32 1.95401 0.00000 0.00003 -0.00005 -0.00002 1.95399 A33 1.92820 -0.00002 -0.00009 -0.00014 -0.00023 1.92797 A34 1.89087 0.00003 -0.00003 0.00038 0.00035 1.89122 A35 1.79115 0.00000 -0.00008 0.00000 -0.00008 1.79108 A36 1.93486 0.00001 0.00022 0.00002 0.00023 1.93509 A37 1.95829 -0.00001 -0.00002 -0.00014 -0.00015 1.95814 A38 1.95452 -0.00001 -0.00003 -0.00010 -0.00014 1.95438 D1 1.19406 0.00003 0.00112 0.00104 0.00216 1.19622 D2 -1.95766 0.00003 0.00069 0.00034 0.00103 -1.95663 D3 -3.12342 -0.00001 0.00045 0.00052 0.00097 -3.12244 D4 0.00805 -0.00001 0.00002 -0.00018 -0.00016 0.00789 D5 -1.04978 0.00004 0.00028 0.00125 0.00153 -1.04825 D6 2.08168 0.00005 -0.00014 0.00055 0.00040 2.08208 D7 1.98401 0.00000 -0.00002 -0.00004 -0.00007 1.98394 D8 -0.02220 -0.00001 -0.00080 -0.00025 -0.00105 -0.02325 D9 -2.28515 0.00002 -0.00009 -0.00003 -0.00012 -2.28527 D10 -0.00706 0.00001 -0.00002 0.00015 0.00014 -0.00693 D11 -2.01327 -0.00001 -0.00079 -0.00006 -0.00085 -2.01412 D12 2.00696 0.00003 -0.00009 0.00017 0.00008 2.00705 D13 -2.09137 0.00003 -0.00011 0.00039 0.00028 -2.09109 D14 2.18561 0.00002 -0.00088 0.00018 -0.00070 2.18490 D15 -0.07734 0.00005 -0.00018 0.00041 0.00023 -0.07711 D16 1.19751 0.00001 -0.00405 0.00534 0.00128 1.19879 D17 -1.88385 0.00001 -0.00444 0.00517 0.00073 -1.88312 D18 -2.79551 0.00000 -0.00343 0.00504 0.00161 -2.79390 D19 0.40632 0.00000 -0.00382 0.00487 0.00106 0.40738 D20 -1.04645 0.00001 -0.00348 0.00522 0.00174 -1.04471 D21 2.15538 0.00000 -0.00386 0.00505 0.00119 2.15657 D22 3.14019 0.00000 -0.00029 -0.00031 -0.00060 3.13959 D23 -0.00832 0.00001 -0.00002 0.00018 0.00016 -0.00816 D24 -0.01319 0.00000 -0.00079 -0.00113 -0.00192 -0.01511 D25 3.12148 0.00001 -0.00052 -0.00064 -0.00116 3.12032 D26 0.00804 -0.00001 0.00002 -0.00018 -0.00016 0.00789 D27 1.97814 0.00002 0.00060 0.00038 0.00098 1.97912 D28 -2.04796 0.00000 0.00074 0.00032 0.00107 -2.04689 D29 -3.13956 0.00000 0.00025 0.00025 0.00051 -3.13905 D30 -1.16946 0.00003 0.00083 0.00081 0.00164 -1.16781 D31 1.08763 0.00001 0.00097 0.00075 0.00173 1.08936 D32 -1.03908 -0.00003 -0.00504 -0.00509 -0.01013 -1.04921 D33 2.13652 -0.00001 -0.00421 -0.00524 -0.00945 2.12707 D34 0.66992 -0.00004 -0.00537 -0.00536 -0.01073 0.65919 D35 -2.43767 -0.00003 -0.00455 -0.00550 -0.01005 -2.44772 D36 2.96344 -0.00003 -0.00473 -0.00523 -0.00996 2.95348 D37 -0.14415 -0.00002 -0.00391 -0.00537 -0.00928 -0.15343 D38 -3.12226 -0.00002 0.00049 -0.00157 -0.00108 -3.12334 D39 0.07572 -0.00003 0.00014 -0.00175 -0.00161 0.07411 D40 -0.80940 -0.00003 -0.00137 -0.00308 -0.00444 -0.81384 D41 1.31319 -0.00001 -0.00117 -0.00290 -0.00408 1.30912 D42 -2.90033 -0.00001 -0.00126 -0.00285 -0.00412 -2.90445 D43 -3.09754 -0.00001 -0.00062 0.00051 -0.00011 -3.09765 D44 0.07477 0.00001 0.00012 0.00040 0.00052 0.07529 D45 -0.82057 -0.00002 -0.00079 -0.00189 -0.00268 -0.82325 D46 1.30174 -0.00001 -0.00067 -0.00181 -0.00248 1.29926 D47 -2.91068 -0.00001 -0.00073 -0.00184 -0.00257 -2.91325 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021655 0.001800 NO RMS Displacement 0.005967 0.001200 NO Predicted change in Energy=-1.464000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015858 0.839021 0.592418 2 1 0 1.380866 1.183143 1.585817 3 6 0 1.491633 1.701481 -0.575297 4 1 0 2.480866 1.801073 -0.957138 5 6 0 0.270413 2.181635 -0.856462 6 1 0 -0.161318 2.851169 -1.561787 7 6 0 -0.424537 1.394231 0.254496 8 1 0 -0.846525 2.017036 1.072580 9 6 0 1.224187 -0.648660 0.504552 10 8 0 0.654376 -1.515210 1.123121 11 8 0 2.253101 -0.916527 -0.364278 12 6 0 -1.446777 0.397221 -0.228154 13 8 0 -1.437511 -0.322092 -1.195524 14 8 0 -2.512640 0.450511 0.641749 15 6 0 -3.604432 -0.477944 0.398718 16 1 0 -3.885138 -0.467420 -0.659612 17 1 0 -3.283169 -1.478455 0.707154 18 1 0 -4.400475 -0.087657 1.040733 19 6 0 2.570860 -2.319446 -0.582875 20 1 0 2.625388 -2.852896 0.371820 21 1 0 1.798393 -2.751671 -1.227816 22 1 0 3.542444 -2.269264 -1.084548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112876 0.000000 3 C 1.527664 2.225165 0.000000 4 H 2.339426 2.838742 1.065036 0.000000 5 C 2.111292 2.862659 1.342006 2.245231 0.000000 6 H 3.174127 3.881759 2.242140 2.906791 1.064026 7 C 1.580249 2.253099 2.110608 3.174104 1.528786 8 H 2.255381 2.433117 2.877856 3.903578 2.235138 9 C 1.504764 2.132881 2.600148 3.117206 3.282166 10 O 2.440229 2.832487 3.732657 4.319870 4.211038 11 O 2.351166 2.995376 2.734653 2.790826 3.711051 12 C 2.633078 3.450178 3.233552 4.234217 2.554925 13 O 3.250221 4.236135 3.613782 4.462996 3.049691 14 O 3.550165 4.072764 4.368104 5.414384 3.603721 15 C 4.808222 5.387171 5.627475 6.638005 4.864489 16 H 5.224378 5.957944 5.798354 6.764657 4.932022 17 H 4.885232 5.441449 5.878385 6.837343 5.335644 18 H 5.513292 5.944406 6.366279 7.410239 5.528674 19 C 3.711503 4.288058 4.163250 4.138460 5.062276 20 H 4.033547 4.394568 4.787983 4.842153 5.692195 21 H 4.101058 4.855266 4.511147 4.611563 5.177850 22 H 4.342498 4.870563 4.497998 4.208424 5.528898 6 7 8 9 10 6 H 0.000000 7 C 2.343253 0.000000 8 H 2.846959 1.111405 0.000000 9 C 4.293971 2.637086 3.422928 0.000000 10 O 5.190314 3.222330 3.838231 1.207568 0.000000 11 O 4.632384 3.590574 4.503113 1.373056 2.264222 12 C 3.074547 1.507300 2.162408 2.960537 3.146138 13 O 3.439827 2.464637 3.311356 3.175145 3.342998 14 O 4.018388 2.323951 2.327134 3.897548 3.758427 15 C 5.175095 3.692908 3.779559 4.832795 4.442761 16 H 5.068904 4.034488 4.290242 5.243408 4.988305 17 H 5.799973 4.077867 4.276590 4.587577 3.959626 18 H 5.777566 4.315351 4.130534 5.677944 5.253211 19 C 5.929446 4.844067 5.764037 2.405733 2.688890 20 H 6.636334 5.230095 6.021750 2.615270 2.497748 21 H 5.945067 4.932257 5.918443 2.784504 2.892146 22 H 6.337543 5.563378 6.502970 3.244366 3.712592 11 12 13 14 15 11 O 0.000000 12 C 3.928558 0.000000 13 O 3.829483 1.205530 0.000000 14 O 5.058970 1.376820 2.264595 0.000000 15 C 5.923277 2.411298 2.694706 1.453651 0.000000 16 H 6.161728 2.622854 2.509820 2.102352 1.094973 17 H 5.666923 2.786628 2.892025 2.078197 1.095155 18 H 6.850632 3.251079 3.719538 2.003181 1.094620 19 C 1.454970 4.862872 4.520155 5.917292 6.518350 20 H 2.104748 5.244594 5.036733 6.114302 6.667216 21 H 2.078512 4.630980 4.046599 5.686321 6.083252 22 H 2.002772 5.721528 5.348247 6.858668 7.515766 16 17 18 19 20 16 H 0.000000 17 H 1.803498 0.000000 18 H 1.816856 1.814929 0.000000 19 C 6.716829 6.053189 7.497767 0.000000 20 H 7.010085 6.075572 7.580023 1.094982 0.000000 21 H 6.151681 5.584573 7.118233 1.095204 1.803608 22 H 7.654814 7.101026 8.506832 1.094609 1.817313 21 22 21 H 0.000000 22 H 1.815202 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 0.745031 0.974913 0.839744 2 1 0 0.940227 1.229540 1.905369 3 6 0 1.066977 2.105096 -0.136369 4 1 0 2.022794 2.500050 -0.390782 5 6 0 -0.213310 2.317576 -0.477979 6 1 0 -0.750297 2.969935 -1.124682 7 6 0 -0.761769 1.215917 0.429064 8 1 0 -1.384243 1.577091 1.276000 9 6 0 1.329697 -0.384430 0.566489 10 8 0 0.956548 -1.451395 0.991418 11 8 0 2.451169 -0.252068 -0.214576 12 6 0 -1.461118 0.095433 -0.297146 13 8 0 -1.201855 -0.432715 -1.349356 14 8 0 -2.563858 -0.251309 0.450763 15 6 0 -3.364491 -1.362007 -0.037540 16 1 0 -3.563809 -1.246422 -1.107998 17 1 0 -2.822274 -2.292778 0.160021 18 1 0 -4.276482 -1.284314 0.562818 19 6 0 3.129055 -1.482698 -0.592679 20 1 0 3.250137 -2.136034 0.277651 21 1 0 2.538714 -1.976282 -1.372002 22 1 0 4.088782 -1.119690 -0.973886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4182843 0.6917971 0.5484922 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 427.1600192857 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000942 -0.000076 0.000185 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207119349597 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.000023104 0.000088764 0.000111365 2 1 0.000001592 -0.000042980 -0.000031766 3 6 -0.000006365 -0.000046207 -0.000034127 4 1 0.000003348 0.000007415 -0.000000288 5 6 0.000009804 -0.000008977 0.000088741 6 1 -0.000004104 -0.000000179 -0.000001522 7 6 -0.000008953 -0.000095078 -0.000214117 8 1 -0.000015077 0.000096846 0.000058078 9 6 0.000060090 0.000012537 -0.000044550 10 8 -0.000029412 -0.000039609 -0.000003980 11 8 0.000021060 0.000025551 0.000033483 12 6 -0.000012041 -0.000037935 -0.000005204 13 8 0.000002939 0.000053444 0.000032780 14 8 0.000007493 0.000017828 0.000005703 15 6 0.000011070 -0.000019017 -0.000006225 16 1 0.000003865 0.000005629 0.000008431 17 1 -0.000005875 -0.000002034 -0.000003194 18 1 -0.000002036 -0.000001637 0.000011584 19 6 -0.000033077 -0.000017520 0.000007682 20 1 0.000002361 0.000012201 -0.000007555 21 1 0.000008547 -0.000015320 0.000010916 22 1 0.000007875 0.000006281 -0.000016235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214117 RMS 0.000043129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102744 RMS 0.000019851 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -2.05D-06 DEPred=-1.46D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.1778D+00 8.0195D-02 Trust test= 1.40D+00 RLast= 2.67D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00194 0.00917 0.00976 0.01089 Eigenvalues --- 0.01141 0.01816 0.01960 0.02019 0.03463 Eigenvalues --- 0.03547 0.03824 0.03928 0.05113 0.06357 Eigenvalues --- 0.07165 0.07699 0.09422 0.10252 0.10279 Eigenvalues --- 0.10889 0.10918 0.10964 0.15919 0.15971 Eigenvalues --- 0.16000 0.16000 0.16002 0.16017 0.16022 Eigenvalues --- 0.16124 0.19931 0.24119 0.24807 0.24869 Eigenvalues --- 0.24937 0.25014 0.25053 0.26369 0.26843 Eigenvalues --- 0.29824 0.31848 0.32391 0.33975 0.34199 Eigenvalues --- 0.34206 0.34242 0.34248 0.34273 0.34409 Eigenvalues --- 0.36663 0.37714 0.37940 0.37998 0.38927 Eigenvalues --- 0.49576 0.50658 0.52735 1.00993 1.03166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.65424433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75815 -0.86950 0.13593 -0.01436 -0.01023 Iteration 1 RMS(Cart)= 0.00910357 RMS(Int)= 0.00004762 Iteration 2 RMS(Cart)= 0.00007249 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10303 -0.00004 0.00025 -0.00009 0.00016 2.10319 R2 2.88687 -0.00001 0.00003 -0.00015 -0.00012 2.88674 R3 2.98624 0.00003 0.00044 -0.00029 0.00015 2.98639 R4 2.84359 0.00002 -0.00010 -0.00030 -0.00040 2.84320 R5 2.01263 0.00000 0.00002 0.00000 0.00002 2.01264 R6 2.53602 -0.00001 0.00006 -0.00016 -0.00010 2.53593 R7 2.01072 0.00000 -0.00001 -0.00001 -0.00002 2.01070 R8 2.88899 -0.00005 0.00012 -0.00029 -0.00018 2.88881 R9 2.10025 0.00010 -0.00065 0.00001 -0.00064 2.09961 R10 2.84838 -0.00003 0.00057 -0.00020 0.00037 2.84875 R11 2.28197 0.00004 0.00002 -0.00003 -0.00001 2.28196 R12 2.59470 -0.00002 0.00010 0.00006 0.00016 2.59486 R13 2.74950 0.00001 -0.00003 -0.00011 -0.00014 2.74936 R14 2.27812 -0.00006 0.00012 -0.00005 0.00007 2.27819 R15 2.60181 0.00000 -0.00036 -0.00017 -0.00053 2.60128 R16 2.74700 0.00000 0.00015 -0.00004 0.00011 2.74711 R17 2.06920 -0.00001 -0.00003 -0.00005 -0.00008 2.06912 R18 2.06954 0.00000 0.00002 0.00000 0.00002 2.06956 R19 2.06853 0.00001 0.00000 0.00000 -0.00001 2.06853 R20 2.06922 -0.00001 0.00000 -0.00005 -0.00005 2.06917 R21 2.06964 -0.00001 0.00002 -0.00004 -0.00002 2.06961 R22 2.06851 0.00001 0.00001 0.00003 0.00004 2.06856 A1 1.98843 0.00001 -0.00020 0.00009 -0.00011 1.98832 A2 1.96189 0.00001 -0.00061 -0.00004 -0.00065 1.96124 A3 1.88854 -0.00001 0.00034 -0.00007 0.00027 1.88880 A4 1.49278 -0.00001 -0.00006 0.00000 -0.00006 1.49272 A5 2.06054 -0.00002 -0.00004 -0.00037 -0.00041 2.06013 A6 2.04999 0.00002 0.00042 0.00044 0.00087 2.05085 A7 2.23459 0.00001 -0.00010 -0.00003 -0.00013 2.23447 A8 1.64961 -0.00001 0.00009 -0.00005 0.00004 1.64965 A9 2.39891 0.00000 0.00000 0.00007 0.00008 2.39899 A10 2.39389 -0.00001 0.00003 0.00001 0.00004 2.39393 A11 1.64801 0.00002 0.00004 0.00001 0.00005 1.64806 A12 2.24128 -0.00001 -0.00006 -0.00002 -0.00009 2.24119 A13 1.49273 -0.00001 -0.00007 0.00004 -0.00003 1.49269 A14 1.96662 -0.00002 0.00072 -0.00007 0.00065 1.96726 A15 2.04232 0.00001 -0.00072 -0.00022 -0.00093 2.04139 A16 2.00301 -0.00002 0.00061 0.00003 0.00064 2.00365 A17 2.00015 0.00002 -0.00009 0.00019 0.00010 2.00025 A18 1.92715 0.00000 -0.00033 0.00003 -0.00031 1.92685 A19 2.23219 0.00002 0.00021 0.00047 0.00069 2.23287 A20 1.91088 -0.00001 -0.00003 -0.00036 -0.00039 1.91050 A21 2.13855 -0.00001 -0.00018 -0.00011 -0.00029 2.13826 A22 2.03402 -0.00002 0.00013 -0.00020 -0.00007 2.03395 A23 2.27367 -0.00001 -0.00037 -0.00023 -0.00060 2.27307 A24 1.87246 -0.00002 0.00017 -0.00004 0.00012 1.87258 A25 2.13654 0.00002 0.00020 0.00027 0.00048 2.13702 A26 2.03878 0.00000 0.00020 -0.00013 0.00007 2.03884 A27 1.92623 -0.00001 -0.00015 -0.00015 -0.00030 1.92593 A28 1.89241 0.00001 0.00005 0.00006 0.00012 1.89253 A29 1.79303 0.00000 -0.00011 -0.00012 -0.00023 1.79281 A30 1.93499 0.00000 0.00014 0.00007 0.00022 1.93520 A31 1.95739 0.00000 0.00005 0.00010 0.00015 1.95754 A32 1.95399 -0.00001 -0.00002 0.00001 -0.00001 1.95398 A33 1.92797 -0.00001 -0.00015 -0.00023 -0.00038 1.92760 A34 1.89122 0.00003 0.00027 0.00035 0.00062 1.89184 A35 1.79108 -0.00001 -0.00003 -0.00016 -0.00020 1.79088 A36 1.93509 -0.00001 0.00012 -0.00002 0.00009 1.93518 A37 1.95814 0.00001 -0.00012 0.00004 -0.00008 1.95806 A38 1.95438 -0.00001 -0.00009 0.00003 -0.00006 1.95432 D1 1.19622 -0.00001 0.00146 0.00018 0.00164 1.19786 D2 -1.95663 0.00001 0.00084 0.00016 0.00100 -1.95563 D3 -3.12244 0.00000 0.00075 0.00014 0.00089 -3.12156 D4 0.00789 0.00002 0.00013 0.00012 0.00025 0.00814 D5 -1.04825 0.00002 0.00119 0.00057 0.00176 -1.04649 D6 2.08208 0.00003 0.00057 0.00055 0.00112 2.08321 D7 1.98394 0.00000 -0.00041 -0.00002 -0.00042 1.98352 D8 -0.02325 0.00002 -0.00112 -0.00005 -0.00118 -0.02443 D9 -2.28527 0.00003 -0.00066 0.00019 -0.00047 -2.28574 D10 -0.00693 -0.00001 -0.00011 -0.00010 -0.00022 -0.00714 D11 -2.01412 0.00001 -0.00082 -0.00014 -0.00097 -2.01509 D12 2.00705 0.00001 -0.00036 0.00010 -0.00027 2.00678 D13 -2.09109 0.00001 -0.00012 0.00024 0.00012 -2.09097 D14 2.18490 0.00003 -0.00083 0.00020 -0.00064 2.18427 D15 -0.07711 0.00004 -0.00037 0.00044 0.00007 -0.07705 D16 1.19879 0.00002 0.00228 0.00778 0.01006 1.20885 D17 -1.88312 0.00002 0.00217 0.00763 0.00980 -1.87331 D18 -2.79390 0.00001 0.00230 0.00750 0.00980 -2.78410 D19 0.40738 0.00001 0.00219 0.00735 0.00954 0.41692 D20 -1.04471 0.00000 0.00247 0.00754 0.01001 -1.03470 D21 2.15657 0.00000 0.00236 0.00739 0.00975 2.16632 D22 3.13959 -0.00001 -0.00054 -0.00034 -0.00088 3.13871 D23 -0.00816 -0.00002 -0.00013 -0.00012 -0.00025 -0.00841 D24 -0.01511 0.00001 -0.00126 -0.00037 -0.00163 -0.01674 D25 3.12032 0.00000 -0.00085 -0.00015 -0.00100 3.11932 D26 0.00789 0.00002 0.00013 0.00012 0.00025 0.00813 D27 1.97912 -0.00001 0.00095 0.00006 0.00101 1.98014 D28 -2.04689 0.00000 0.00097 0.00031 0.00128 -2.04561 D29 -3.13905 0.00001 0.00048 0.00031 0.00079 -3.13826 D30 -1.16781 -0.00001 0.00130 0.00026 0.00156 -1.16625 D31 1.08936 0.00000 0.00132 0.00051 0.00183 1.09119 D32 -1.04921 -0.00002 -0.00670 -0.00541 -0.01211 -1.06132 D33 2.12707 -0.00003 -0.00668 -0.00551 -0.01219 2.11489 D34 0.65919 -0.00001 -0.00723 -0.00537 -0.01260 0.64659 D35 -2.44772 -0.00002 -0.00720 -0.00546 -0.01267 -2.46039 D36 2.95348 -0.00001 -0.00675 -0.00514 -0.01188 2.94159 D37 -0.15343 -0.00002 -0.00673 -0.00523 -0.01196 -0.16539 D38 -3.12334 -0.00001 -0.00080 -0.00124 -0.00204 -3.12538 D39 0.07411 -0.00001 -0.00092 -0.00141 -0.00233 0.07179 D40 -0.81384 -0.00002 -0.00324 -0.00357 -0.00681 -0.82065 D41 1.30912 -0.00002 -0.00301 -0.00352 -0.00653 1.30259 D42 -2.90445 -0.00001 -0.00301 -0.00342 -0.00643 -2.91088 D43 -3.09765 0.00002 0.00035 0.00085 0.00119 -3.09646 D44 0.07529 0.00000 0.00038 0.00077 0.00115 0.07644 D45 -0.82325 -0.00001 -0.00196 -0.00211 -0.00407 -0.82732 D46 1.29926 -0.00001 -0.00184 -0.00207 -0.00391 1.29535 D47 -2.91325 -0.00001 -0.00189 -0.00209 -0.00399 -2.91724 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.031271 0.001800 NO RMS Displacement 0.009108 0.001200 NO Predicted change in Energy=-1.136857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013103 0.837993 0.589348 2 1 0 1.378462 1.180311 1.583335 3 6 0 1.491798 1.700347 -0.577166 4 1 0 2.481340 1.796644 -0.959073 5 6 0 0.272270 2.184946 -0.857801 6 1 0 -0.157082 2.857314 -1.561867 7 6 0 -0.425506 1.398228 0.251741 8 1 0 -0.846583 2.020487 1.070249 9 6 0 1.218047 -0.649836 0.499664 10 8 0 0.639851 -1.516946 1.109594 11 8 0 2.255032 -0.917878 -0.359598 12 6 0 -1.449879 0.403966 -0.232658 13 8 0 -1.446092 -0.305958 -1.207025 14 8 0 -2.509079 0.447088 0.645465 15 6 0 -3.600474 -0.482000 0.402720 16 1 0 -3.891728 -0.459864 -0.652533 17 1 0 -3.273185 -1.485023 0.696336 18 1 0 -4.391015 -0.101498 1.057281 19 6 0 2.573011 -2.320868 -0.576932 20 1 0 2.624322 -2.853789 0.378207 21 1 0 1.802890 -2.753498 -1.224382 22 1 0 3.546361 -2.270886 -1.075241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112959 0.000000 3 C 1.527599 2.225095 0.000000 4 H 2.339303 2.839022 1.065045 0.000000 5 C 2.111245 2.862184 1.341954 2.245223 0.000000 6 H 3.174070 3.881048 2.242101 2.906829 1.064017 7 C 1.580329 2.252761 2.110549 3.174046 1.528693 8 H 2.255657 2.433101 2.878279 3.904270 2.235230 9 C 1.504554 2.132959 2.599589 3.115941 3.282255 10 O 2.440433 2.836401 3.731212 4.318604 4.208297 11 O 2.350738 2.990946 2.735866 2.789125 3.715787 12 C 2.632557 3.449646 3.233072 4.233405 2.555091 13 O 3.253186 4.239482 3.612918 4.461742 3.046199 14 O 3.544252 4.065733 4.367207 5.412959 3.607750 15 C 4.802323 5.380235 5.626193 6.635900 4.868230 16 H 5.223416 5.955181 5.801253 6.767702 4.937209 17 H 4.876486 5.434022 5.871410 6.828198 5.334254 18 H 5.505098 5.933518 6.365969 7.409312 5.535485 19 C 3.711055 4.283918 4.164035 4.136223 5.067016 20 H 4.033592 4.390725 4.789103 4.841001 5.696378 21 H 4.100268 4.851625 4.511364 4.608088 5.183185 22 H 4.342048 4.866063 4.498888 4.206253 5.533660 6 7 8 9 10 6 H 0.000000 7 C 2.343109 0.000000 8 H 2.846704 1.111066 0.000000 9 C 4.294298 2.637670 3.423287 0.000000 10 O 5.187095 3.220114 3.837248 1.207561 0.000000 11 O 4.638515 3.594909 4.505382 1.373141 2.264115 12 C 3.075230 1.507495 2.162100 2.960511 3.139827 13 O 3.434203 2.464517 3.310247 3.182558 3.344305 14 O 4.026586 2.323996 2.328072 3.887926 3.740134 15 C 5.183394 3.693030 3.780470 4.822418 4.421667 16 H 5.077218 4.035456 4.288710 5.241512 4.975713 17 H 5.802196 4.076773 4.279815 4.572459 3.934927 18 H 5.791433 4.315476 4.131101 5.663320 5.226456 19 C 5.936082 4.848657 5.766645 2.405687 2.688450 20 H 6.642048 5.234223 6.023676 2.617206 2.502039 21 H 5.952865 4.937765 5.922497 2.782044 2.886029 22 H 6.344346 5.567675 6.505149 3.244868 3.713452 11 12 13 14 15 11 O 0.000000 12 C 3.935703 0.000000 13 O 3.845894 1.205569 0.000000 14 O 5.056682 1.376540 2.264672 0.000000 15 C 5.920986 2.411161 2.695112 1.453710 0.000000 16 H 6.170758 2.623951 2.512426 2.102161 1.094933 17 H 5.656663 2.784915 2.889852 2.078341 1.095164 18 H 6.844266 3.251110 3.720411 2.003054 1.094617 19 C 1.454897 4.871025 4.539831 5.914682 6.515602 20 H 2.104396 5.252165 5.056943 6.108929 6.661386 21 H 2.078891 4.640431 4.067756 5.686225 6.083051 22 H 2.002574 5.729502 5.366833 6.856862 7.514102 16 17 18 19 20 16 H 0.000000 17 H 1.803606 0.000000 18 H 1.816914 1.814929 0.000000 19 C 6.727696 6.041345 7.489587 0.000000 20 H 7.017991 6.062616 7.566452 1.094956 0.000000 21 H 6.165748 5.573574 7.113618 1.095192 1.803635 22 H 7.667049 7.089589 8.500343 1.094633 1.817263 21 22 21 H 0.000000 22 H 1.815172 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 0.744092 0.971522 0.840046 2 1 0 0.939931 1.222307 1.906550 3 6 0 1.068218 2.104279 -0.132252 4 1 0 2.024975 2.497171 -0.386362 5 6 0 -0.211715 2.321392 -0.472066 6 1 0 -0.747551 2.977889 -1.115513 7 6 0 -0.762411 1.217799 0.431104 8 1 0 -1.384067 1.576539 1.279230 9 6 0 1.326336 -0.387615 0.561798 10 8 0 0.946388 -1.456762 0.975036 11 8 0 2.454893 -0.252891 -0.208738 12 6 0 -1.463840 0.100872 -0.298971 13 8 0 -1.211508 -0.416149 -1.358412 14 8 0 -2.557958 -0.257453 0.455596 15 6 0 -3.357518 -1.368099 -0.034755 16 1 0 -3.570249 -1.242338 -1.101436 17 1 0 -2.807342 -2.297508 0.146596 18 1 0 -4.262622 -1.302216 0.577317 19 6 0 3.133532 -1.482619 -0.588133 20 1 0 3.251685 -2.138031 0.281007 21 1 0 2.545971 -1.974299 -1.370737 22 1 0 4.094591 -1.118667 -0.965127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4173215 0.6924604 0.5484142 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 427.1724244849 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001614 -0.000004 0.000026 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207121025034 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.000044241 0.000234668 0.000199403 2 1 0.000025330 -0.000076706 -0.000051272 3 6 0.000066444 -0.000051146 -0.000081025 4 1 0.000011229 0.000028131 0.000013004 5 6 -0.000032390 0.000072533 0.000091972 6 1 -0.000007988 -0.000012226 -0.000031513 7 6 -0.000032714 -0.000312698 -0.000327692 8 1 -0.000016644 0.000183622 0.000162865 9 6 0.000000846 -0.000077477 -0.000035040 10 8 -0.000010788 -0.000035952 0.000000911 11 8 0.000042239 0.000049232 0.000034485 12 6 0.000124691 -0.000026434 -0.000109311 13 8 -0.000025550 0.000066104 0.000074841 14 8 -0.000100580 0.000022669 0.000068682 15 6 0.000031893 0.000002386 0.000000772 16 1 -0.000001866 -0.000004916 0.000004440 17 1 -0.000009291 -0.000007915 -0.000007094 18 1 -0.000009934 -0.000006902 0.000008623 19 6 -0.000018381 -0.000037047 -0.000005391 20 1 -0.000007173 0.000004421 -0.000010904 21 1 0.000005572 -0.000019392 0.000017529 22 1 0.000009296 0.000005046 -0.000018284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327692 RMS 0.000084936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229127 RMS 0.000035399 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.68D-06 DEPred=-1.14D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.1778D+00 1.2373D-01 Trust test= 1.47D+00 RLast= 4.12D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00175 0.00914 0.00976 0.01082 Eigenvalues --- 0.01143 0.01859 0.01981 0.02020 0.03465 Eigenvalues --- 0.03527 0.03885 0.03944 0.04931 0.06337 Eigenvalues --- 0.07098 0.07706 0.10092 0.10278 0.10366 Eigenvalues --- 0.10879 0.10919 0.10965 0.15903 0.15970 Eigenvalues --- 0.16000 0.16001 0.16002 0.16017 0.16027 Eigenvalues --- 0.16153 0.19941 0.24124 0.24841 0.24894 Eigenvalues --- 0.24967 0.25021 0.25105 0.26477 0.26846 Eigenvalues --- 0.29926 0.31935 0.32390 0.34082 0.34208 Eigenvalues --- 0.34234 0.34247 0.34249 0.34274 0.34507 Eigenvalues --- 0.37395 0.37878 0.37983 0.38352 0.41338 Eigenvalues --- 0.50614 0.50925 0.55372 1.00981 1.03794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.58711627D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91739 -0.92207 -0.26339 0.21244 0.05563 Iteration 1 RMS(Cart)= 0.01023236 RMS(Int)= 0.00005875 Iteration 2 RMS(Cart)= 0.00009321 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10319 -0.00006 0.00008 -0.00009 -0.00001 2.10318 R2 2.88674 0.00005 -0.00004 0.00018 0.00014 2.88688 R3 2.98639 0.00003 0.00019 -0.00008 0.00010 2.98649 R4 2.84320 0.00011 -0.00019 0.00016 -0.00002 2.84317 R5 2.01264 0.00001 0.00003 0.00000 0.00003 2.01267 R6 2.53593 0.00005 -0.00003 0.00006 0.00002 2.53595 R7 2.01070 0.00002 -0.00001 0.00005 0.00004 2.01074 R8 2.88881 -0.00001 -0.00016 0.00005 -0.00010 2.88871 R9 2.09961 0.00023 -0.00022 0.00025 0.00003 2.09964 R10 2.84875 -0.00005 0.00028 -0.00010 0.00018 2.84893 R11 2.28196 0.00003 -0.00001 -0.00001 -0.00001 2.28195 R12 2.59486 0.00001 0.00019 0.00003 0.00022 2.59508 R13 2.74936 0.00005 -0.00007 0.00004 -0.00002 2.74933 R14 2.27819 -0.00010 0.00001 -0.00003 -0.00002 2.27818 R15 2.60128 0.00012 -0.00034 0.00013 -0.00021 2.60107 R16 2.74711 0.00000 0.00010 -0.00001 0.00009 2.74720 R17 2.06912 0.00000 -0.00007 -0.00001 -0.00008 2.06904 R18 2.06956 0.00000 0.00002 0.00001 0.00003 2.06959 R19 2.06853 0.00001 0.00001 0.00001 0.00001 2.06854 R20 2.06917 -0.00001 -0.00005 -0.00003 -0.00008 2.06909 R21 2.06961 -0.00001 -0.00003 -0.00002 -0.00004 2.06957 R22 2.06856 0.00002 0.00006 0.00002 0.00008 2.06863 A1 1.98832 0.00001 -0.00016 0.00036 0.00019 1.98851 A2 1.96124 0.00004 -0.00029 0.00018 -0.00011 1.96113 A3 1.88880 -0.00002 0.00002 -0.00003 -0.00001 1.88879 A4 1.49272 0.00000 -0.00005 -0.00001 -0.00006 1.49266 A5 2.06013 -0.00001 -0.00040 -0.00034 -0.00074 2.05939 A6 2.05085 -0.00001 0.00087 -0.00012 0.00076 2.05161 A7 2.23447 0.00002 -0.00011 0.00005 -0.00006 2.23441 A8 1.64965 -0.00002 0.00001 -0.00003 -0.00003 1.64962 A9 2.39899 0.00001 0.00010 -0.00001 0.00008 2.39907 A10 2.39393 -0.00001 0.00002 -0.00003 -0.00002 2.39391 A11 1.64806 0.00002 0.00007 -0.00002 0.00005 1.64811 A12 2.24119 0.00000 -0.00009 0.00005 -0.00004 2.24115 A13 1.49269 0.00000 -0.00003 0.00006 0.00003 1.49273 A14 1.96726 -0.00004 0.00039 -0.00047 -0.00008 1.96718 A15 2.04139 0.00003 -0.00055 0.00018 -0.00037 2.04102 A16 2.00365 -0.00004 0.00029 -0.00035 -0.00006 2.00358 A17 2.00025 0.00002 0.00003 0.00066 0.00069 2.00093 A18 1.92685 0.00001 -0.00009 -0.00007 -0.00016 1.92669 A19 2.23287 0.00002 0.00072 0.00011 0.00083 2.23370 A20 1.91050 -0.00001 -0.00043 -0.00003 -0.00046 1.91004 A21 2.13826 -0.00002 -0.00027 -0.00009 -0.00036 2.13790 A22 2.03395 -0.00002 -0.00010 0.00000 -0.00010 2.03385 A23 2.27307 0.00002 -0.00049 0.00005 -0.00043 2.27264 A24 1.87258 0.00000 0.00010 -0.00001 0.00009 1.87267 A25 2.13702 -0.00002 0.00038 -0.00005 0.00033 2.13735 A26 2.03884 -0.00002 0.00002 -0.00004 -0.00002 2.03883 A27 1.92593 0.00000 -0.00022 -0.00005 -0.00027 1.92566 A28 1.89253 0.00002 0.00013 0.00008 0.00021 1.89274 A29 1.79281 0.00001 -0.00014 -0.00001 -0.00014 1.79267 A30 1.93520 -0.00001 0.00011 0.00001 0.00012 1.93532 A31 1.95754 0.00000 0.00012 0.00001 0.00013 1.95767 A32 1.95398 -0.00001 -0.00002 -0.00005 -0.00007 1.95391 A33 1.92760 -0.00001 -0.00030 -0.00014 -0.00044 1.92716 A34 1.89184 0.00003 0.00058 0.00020 0.00078 1.89262 A35 1.79088 -0.00001 -0.00014 -0.00008 -0.00022 1.79066 A36 1.93518 -0.00002 -0.00002 -0.00003 -0.00005 1.93513 A37 1.95806 0.00001 -0.00007 0.00007 0.00000 1.95806 A38 1.95432 0.00000 -0.00004 -0.00001 -0.00006 1.95426 D1 1.19786 -0.00004 0.00095 -0.00047 0.00048 1.19834 D2 -1.95563 -0.00002 0.00060 -0.00048 0.00012 -1.95551 D3 -3.12156 0.00000 0.00060 -0.00025 0.00035 -3.12121 D4 0.00814 0.00003 0.00024 -0.00025 -0.00001 0.00813 D5 -1.04649 0.00000 0.00149 -0.00046 0.00103 -1.04546 D6 2.08321 0.00002 0.00114 -0.00046 0.00067 2.08388 D7 1.98352 -0.00001 -0.00044 0.00062 0.00018 1.98370 D8 -0.02443 0.00004 -0.00079 0.00103 0.00025 -0.02418 D9 -2.28574 0.00003 -0.00051 0.00143 0.00092 -2.28482 D10 -0.00714 -0.00002 -0.00021 0.00022 0.00001 -0.00713 D11 -2.01509 0.00002 -0.00056 0.00063 0.00007 -2.01502 D12 2.00678 0.00001 -0.00028 0.00103 0.00075 2.00753 D13 -2.09097 -0.00001 0.00010 0.00064 0.00074 -2.09023 D14 2.18427 0.00003 -0.00025 0.00105 0.00080 2.18507 D15 -0.07705 0.00002 0.00003 0.00145 0.00148 -0.07557 D16 1.20885 0.00002 0.01148 0.00079 0.01227 1.22112 D17 -1.87331 0.00003 0.01112 0.00098 0.01210 -1.86121 D18 -2.78410 0.00000 0.01090 0.00097 0.01187 -2.77224 D19 0.41692 0.00001 0.01054 0.00115 0.01170 0.42861 D20 -1.03470 -0.00001 0.01114 0.00067 0.01180 -1.02290 D21 2.16632 0.00000 0.01078 0.00086 0.01163 2.17795 D22 3.13871 -0.00001 -0.00070 0.00051 -0.00018 3.13853 D23 -0.00841 -0.00003 -0.00025 0.00026 0.00001 -0.00840 D24 -0.01674 0.00001 -0.00112 0.00051 -0.00060 -0.01735 D25 3.11932 0.00000 -0.00067 0.00026 -0.00041 3.11891 D26 0.00813 0.00003 0.00024 -0.00025 -0.00001 0.00812 D27 1.98014 -0.00002 0.00069 -0.00078 -0.00009 1.98004 D28 -2.04561 -0.00001 0.00086 -0.00058 0.00028 -2.04532 D29 -3.13826 0.00001 0.00063 -0.00047 0.00016 -3.13810 D30 -1.16625 -0.00004 0.00107 -0.00100 0.00007 -1.16618 D31 1.09119 -0.00003 0.00125 -0.00080 0.00045 1.09164 D32 -1.06132 -0.00003 -0.00899 -0.00481 -0.01380 -1.07512 D33 2.11489 -0.00003 -0.00886 -0.00478 -0.01363 2.10125 D34 0.64659 0.00001 -0.00930 -0.00426 -0.01356 0.63303 D35 -2.46039 0.00000 -0.00917 -0.00422 -0.01339 -2.47378 D36 2.94159 -0.00001 -0.00895 -0.00423 -0.01318 2.92841 D37 -0.16539 -0.00001 -0.00882 -0.00419 -0.01301 -0.17840 D38 -3.12538 0.00000 -0.00189 -0.00023 -0.00212 -3.12750 D39 0.07179 0.00000 -0.00226 -0.00006 -0.00233 0.06946 D40 -0.82065 -0.00001 -0.00560 -0.00269 -0.00829 -0.82895 D41 1.30259 -0.00002 -0.00545 -0.00268 -0.00813 1.29446 D42 -2.91088 -0.00001 -0.00531 -0.00266 -0.00796 -2.91884 D43 -3.09646 0.00002 0.00115 0.00049 0.00163 -3.09482 D44 0.07644 0.00001 0.00129 0.00052 0.00180 0.07825 D45 -0.82732 0.00000 -0.00337 -0.00136 -0.00473 -0.83206 D46 1.29535 -0.00001 -0.00329 -0.00133 -0.00462 1.29073 D47 -2.91724 -0.00001 -0.00332 -0.00136 -0.00468 -2.92192 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035301 0.001800 NO RMS Displacement 0.010235 0.001200 NO Predicted change in Energy=-8.516157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009798 0.836485 0.585953 2 1 0 1.375329 1.175984 1.580837 3 6 0 1.492150 1.699138 -0.578926 4 1 0 2.482261 1.792562 -0.960117 5 6 0 0.274374 2.188095 -0.859666 6 1 0 -0.152289 2.863052 -1.562924 7 6 0 -0.426759 1.401971 0.248103 8 1 0 -0.846323 2.024395 1.067284 9 6 0 1.211279 -0.651636 0.493495 10 8 0 0.623219 -1.519804 1.092375 11 8 0 2.258358 -0.919252 -0.353762 12 6 0 -1.453987 0.411183 -0.237661 13 8 0 -1.457115 -0.288612 -1.219319 14 8 0 -2.505783 0.443977 0.649582 15 6 0 -3.597005 -0.485630 0.407762 16 1 0 -3.900148 -0.451191 -0.643763 17 1 0 -3.263484 -1.491213 0.685217 18 1 0 -4.381134 -0.115691 1.075961 19 6 0 2.576861 -2.322231 -0.570317 20 1 0 2.623931 -2.855114 0.385016 21 1 0 1.809841 -2.755105 -1.221237 22 1 0 3.552489 -2.272086 -1.064227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112953 0.000000 3 C 1.527670 2.225289 0.000000 4 H 2.339352 2.839351 1.065061 0.000000 5 C 2.111282 2.862258 1.341965 2.245284 0.000000 6 H 3.174129 3.881114 2.242126 2.906919 1.064040 7 C 1.580384 2.252725 2.110568 3.174076 1.528637 8 H 2.255659 2.432957 2.878238 3.904302 2.235150 9 C 1.504543 2.132937 2.599061 3.114882 3.282211 10 O 2.440902 2.841045 3.729594 4.317468 4.204839 11 O 2.350442 2.985369 2.737470 2.787783 3.721254 12 C 2.632386 3.449186 3.233420 4.233698 2.555687 13 O 3.257378 4.243661 3.613782 4.462864 3.043269 14 O 3.537997 4.057845 4.366707 5.412061 3.612348 15 C 4.796079 5.372260 5.625501 6.634661 4.872654 16 H 5.222823 5.952075 5.805600 6.772714 4.943590 17 H 4.867132 5.425373 5.864508 6.819377 5.332956 18 H 5.496262 5.921164 6.366138 7.408997 5.543270 19 C 3.710813 4.278861 4.165103 4.134298 5.072298 20 H 4.034068 4.386199 4.790754 4.840491 5.701193 21 H 4.099454 4.847048 4.511516 4.604521 5.188797 22 H 4.341842 4.860615 4.500127 4.204473 5.539052 6 7 8 9 10 6 H 0.000000 7 C 2.343056 0.000000 8 H 2.846581 1.111082 0.000000 9 C 4.294324 2.638312 3.424048 0.000000 10 O 5.182804 3.217455 3.836865 1.207554 0.000000 11 O 4.645333 3.600024 4.508156 1.373258 2.263991 12 C 3.076101 1.507589 2.162080 2.961050 3.132490 13 O 3.428356 2.464353 3.309323 3.191528 3.344780 14 O 4.035597 2.324066 2.329379 3.878310 3.720640 15 C 5.192624 3.693100 3.781725 4.811913 4.398694 16 H 5.086798 4.036591 4.287430 5.240250 4.961548 17 H 5.804593 4.075364 4.283474 4.556880 3.908077 18 H 5.806871 4.315753 4.132182 5.648149 5.197629 19 C 5.943122 4.853991 5.770016 2.405701 2.687964 20 H 6.648255 5.239105 6.026422 2.619669 2.507240 21 H 5.960738 4.943948 5.927576 2.779058 2.878687 22 H 6.351671 5.572730 6.507891 3.245554 3.714496 11 12 13 14 15 11 O 0.000000 12 C 3.945255 0.000000 13 O 3.866735 1.205560 0.000000 14 O 5.055901 1.376428 2.264770 0.000000 15 C 5.920576 2.411094 2.695429 1.453757 0.000000 16 H 6.183072 2.625321 2.515175 2.101980 1.094891 17 H 5.647775 2.783002 2.887296 2.078543 1.095178 18 H 6.839055 3.251368 3.721303 2.002989 1.094625 19 C 1.454885 4.881593 4.563965 5.913826 6.515087 20 H 2.104043 5.261733 5.080921 6.104749 6.656952 21 H 2.079432 4.652458 4.093482 5.688471 6.085896 22 H 2.002423 5.740030 5.390210 6.856880 7.514881 16 17 18 19 20 16 H 0.000000 17 H 1.803656 0.000000 18 H 1.816965 1.814906 0.000000 19 C 6.742242 6.031301 7.482830 0.000000 20 H 7.028573 6.050785 7.553328 1.094916 0.000000 21 H 6.184292 5.565125 7.111384 1.095170 1.803550 22 H 7.683375 7.080100 8.495459 1.094674 1.817264 21 22 21 H 0.000000 22 H 1.815154 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 0.743013 0.967502 0.840407 2 1 0 0.939538 1.213211 1.907960 3 6 0 1.069887 2.103481 -0.127314 4 1 0 2.027670 2.494708 -0.380194 5 6 0 -0.209571 2.325287 -0.465931 6 1 0 -0.743870 2.985920 -1.106453 7 6 0 -0.762958 1.219456 0.432753 8 1 0 -1.383436 1.576391 1.282522 9 6 0 1.322897 -0.391353 0.555989 10 8 0 0.935034 -1.463147 0.954744 11 8 0 2.460173 -0.253503 -0.201268 12 6 0 -1.467343 0.106654 -0.300962 13 8 0 -1.223478 -0.398632 -1.368010 14 8 0 -2.552144 -0.263545 0.461083 15 6 0 -3.350885 -1.374124 -0.030890 16 1 0 -3.578539 -1.237821 -1.093143 17 1 0 -2.792432 -2.301888 0.132814 18 1 0 -4.248104 -1.320921 0.593907 19 6 0 3.139906 -1.482024 -0.582570 20 1 0 3.254284 -2.140321 0.284843 21 1 0 2.555901 -1.971174 -1.369377 22 1 0 4.102624 -1.116765 -0.954150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168022 0.6928219 0.5480678 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 427.1610155539 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001782 -0.000016 0.000048 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207122550619 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 -0.000026386 0.000252892 0.000161599 2 1 0.000034996 -0.000073725 -0.000059020 3 6 0.000033345 -0.000053729 -0.000071693 4 1 0.000006364 0.000037187 0.000029616 5 6 -0.000020062 0.000066689 0.000096819 6 1 -0.000005458 -0.000025696 -0.000037385 7 6 -0.000035279 -0.000366219 -0.000297044 8 1 -0.000010670 0.000168590 0.000155401 9 6 -0.000068496 -0.000101658 -0.000024580 10 8 0.000016451 -0.000002005 -0.000004053 11 8 0.000053388 0.000046650 0.000032735 12 6 0.000189260 0.000023032 -0.000128982 13 8 -0.000035657 0.000051053 0.000075053 14 8 -0.000141483 0.000016096 0.000088676 15 6 0.000047059 0.000019532 0.000004724 16 1 -0.000004553 -0.000008404 -0.000000275 17 1 -0.000007189 -0.000010017 -0.000007790 18 1 -0.000006965 -0.000006826 0.000002777 19 6 -0.000008355 -0.000027293 -0.000014676 20 1 -0.000010069 0.000002676 -0.000008080 21 1 -0.000001014 -0.000015608 0.000017764 22 1 0.000000773 0.000006783 -0.000011586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366219 RMS 0.000088981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213047 RMS 0.000034933 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -1.53D-06 DEPred=-8.52D-07 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.1778D+00 1.4147D-01 Trust test= 1.79D+00 RLast= 4.72D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00166 0.00909 0.00973 0.00982 Eigenvalues --- 0.01143 0.01919 0.01998 0.02088 0.03471 Eigenvalues --- 0.03533 0.03904 0.03947 0.04821 0.06235 Eigenvalues --- 0.07039 0.07705 0.10133 0.10280 0.10445 Eigenvalues --- 0.10905 0.10919 0.11095 0.15890 0.15968 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16036 Eigenvalues --- 0.16131 0.19952 0.24125 0.24820 0.24905 Eigenvalues --- 0.25011 0.25033 0.25250 0.26662 0.26831 Eigenvalues --- 0.29948 0.31976 0.32386 0.34172 0.34216 Eigenvalues --- 0.34237 0.34246 0.34259 0.34276 0.34828 Eigenvalues --- 0.37142 0.37889 0.37978 0.38439 0.39076 Eigenvalues --- 0.50532 0.51487 0.54145 1.01008 1.02994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.58617363D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91872 -2.77401 0.33924 0.75343 -0.23738 Iteration 1 RMS(Cart)= 0.01028299 RMS(Int)= 0.00006023 Iteration 2 RMS(Cart)= 0.00009435 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10318 -0.00006 -0.00029 0.00000 -0.00029 2.10288 R2 2.88688 0.00002 0.00030 -0.00019 0.00011 2.88699 R3 2.98649 -0.00001 -0.00026 0.00017 -0.00009 2.98640 R4 2.84317 0.00009 0.00027 -0.00003 0.00024 2.84341 R5 2.01267 0.00000 0.00003 -0.00005 -0.00002 2.01265 R6 2.53595 0.00002 0.00005 -0.00005 0.00000 2.53595 R7 2.01074 0.00001 0.00010 -0.00003 0.00007 2.01081 R8 2.88871 -0.00001 -0.00013 -0.00009 -0.00021 2.88849 R9 2.09964 0.00021 0.00085 -0.00005 0.00080 2.10044 R10 2.84893 -0.00009 -0.00033 -0.00009 -0.00042 2.84851 R11 2.28195 -0.00001 -0.00003 -0.00005 -0.00008 2.28187 R12 2.59508 0.00001 0.00020 0.00004 0.00024 2.59532 R13 2.74933 0.00003 0.00006 -0.00003 0.00003 2.74937 R14 2.27818 -0.00009 -0.00015 0.00003 -0.00012 2.27806 R15 2.60107 0.00014 0.00021 0.00006 0.00027 2.60134 R16 2.74720 -0.00002 -0.00003 -0.00002 -0.00005 2.74715 R17 2.06904 0.00000 -0.00007 0.00001 -0.00006 2.06899 R18 2.06959 0.00001 0.00002 0.00003 0.00005 2.06964 R19 2.06854 0.00000 0.00003 -0.00001 0.00001 2.06855 R20 2.06909 -0.00001 -0.00010 0.00000 -0.00010 2.06899 R21 2.06957 0.00000 -0.00007 0.00002 -0.00005 2.06952 R22 2.06863 0.00001 0.00010 -0.00003 0.00006 2.06870 A1 1.98851 0.00000 0.00061 -0.00013 0.00048 1.98899 A2 1.96113 0.00004 0.00059 0.00037 0.00096 1.96208 A3 1.88879 -0.00001 -0.00036 0.00014 -0.00022 1.88857 A4 1.49266 0.00001 -0.00002 0.00000 -0.00003 1.49264 A5 2.05939 0.00000 -0.00101 -0.00009 -0.00110 2.05829 A6 2.05161 -0.00003 0.00037 -0.00030 0.00007 2.05168 A7 2.23441 0.00001 0.00005 -0.00008 -0.00002 2.23439 A8 1.64962 -0.00002 -0.00013 0.00004 -0.00009 1.64953 A9 2.39907 0.00001 0.00008 0.00004 0.00012 2.39918 A10 2.39391 -0.00001 -0.00007 -0.00003 -0.00010 2.39381 A11 1.64811 0.00001 0.00002 0.00004 0.00006 1.64818 A12 2.24115 0.00000 0.00005 -0.00001 0.00004 2.24119 A13 1.49273 0.00000 0.00014 -0.00008 0.00006 1.49279 A14 1.96718 -0.00004 -0.00107 0.00019 -0.00089 1.96629 A15 2.04102 0.00004 0.00038 0.00022 0.00060 2.04163 A16 2.00358 -0.00003 -0.00090 -0.00017 -0.00107 2.00251 A17 2.00093 0.00002 0.00131 -0.00006 0.00125 2.00218 A18 1.92669 0.00002 0.00009 -0.00008 0.00000 1.92669 A19 2.23370 0.00002 0.00082 0.00006 0.00088 2.23459 A20 1.91004 -0.00002 -0.00049 -0.00007 -0.00056 1.90948 A21 2.13790 -0.00001 -0.00032 -0.00001 -0.00032 2.13758 A22 2.03385 -0.00003 -0.00021 -0.00005 -0.00025 2.03359 A23 2.27264 0.00004 -0.00011 0.00001 -0.00010 2.27254 A24 1.87267 0.00000 -0.00003 0.00010 0.00007 1.87274 A25 2.13735 -0.00004 0.00012 -0.00011 0.00002 2.13737 A26 2.03883 -0.00005 -0.00021 -0.00011 -0.00032 2.03851 A27 1.92566 0.00001 -0.00019 0.00000 -0.00019 1.92548 A28 1.89274 0.00001 0.00025 0.00007 0.00032 1.89305 A29 1.79267 0.00001 -0.00004 -0.00002 -0.00006 1.79261 A30 1.93532 -0.00002 -0.00001 -0.00002 -0.00003 1.93530 A31 1.95767 -0.00001 0.00010 -0.00002 0.00007 1.95774 A32 1.95391 -0.00001 -0.00010 -0.00001 -0.00012 1.95380 A33 1.92716 -0.00001 -0.00044 -0.00011 -0.00056 1.92660 A34 1.89262 0.00002 0.00078 0.00012 0.00090 1.89352 A35 1.79066 -0.00001 -0.00025 -0.00004 -0.00029 1.79037 A36 1.93513 -0.00002 -0.00020 -0.00001 -0.00022 1.93491 A37 1.95806 0.00001 0.00014 0.00002 0.00016 1.95822 A38 1.95426 0.00000 0.00000 0.00003 0.00003 1.95429 D1 1.19834 -0.00005 -0.00120 -0.00096 -0.00216 1.19618 D2 -1.95551 -0.00003 -0.00111 -0.00069 -0.00180 -1.95731 D3 -3.12121 0.00001 -0.00050 -0.00057 -0.00107 -3.12228 D4 0.00813 0.00002 -0.00042 -0.00030 -0.00072 0.00741 D5 -1.04546 -0.00003 -0.00029 -0.00094 -0.00123 -1.04669 D6 2.08388 -0.00001 -0.00021 -0.00067 -0.00088 2.08300 D7 1.98370 -0.00001 0.00108 0.00015 0.00123 1.98493 D8 -0.02418 0.00003 0.00211 0.00035 0.00247 -0.02172 D9 -2.28482 0.00001 0.00269 0.00008 0.00277 -2.28206 D10 -0.00713 -0.00002 0.00037 0.00026 0.00063 -0.00651 D11 -2.01502 0.00002 0.00140 0.00046 0.00186 -2.01315 D12 2.00753 0.00000 0.00198 0.00019 0.00217 2.00969 D13 -2.09023 -0.00002 0.00146 0.00043 0.00189 -2.08834 D14 2.18507 0.00002 0.00249 0.00063 0.00312 2.18820 D15 -0.07557 0.00001 0.00307 0.00036 0.00343 -0.07214 D16 1.22112 0.00001 0.01238 0.00005 0.01242 1.23355 D17 -1.86121 0.00002 0.01216 0.00030 0.01246 -1.84875 D18 -2.77224 0.00000 0.01200 -0.00009 0.01191 -2.76033 D19 0.42861 0.00001 0.01178 0.00017 0.01195 0.44056 D20 -1.02290 -0.00001 0.01157 -0.00034 0.01123 -1.01167 D21 2.17795 0.00000 0.01136 -0.00009 0.01127 2.18922 D22 3.13853 -0.00001 0.00073 0.00043 0.00116 3.13969 D23 -0.00840 -0.00002 0.00043 0.00031 0.00074 -0.00766 D24 -0.01735 0.00001 0.00083 0.00075 0.00158 -0.01577 D25 3.11891 0.00000 0.00053 0.00063 0.00115 3.12007 D26 0.00812 0.00002 -0.00042 -0.00030 -0.00071 0.00741 D27 1.98004 -0.00002 -0.00164 -0.00015 -0.00179 1.97826 D28 -2.04532 -0.00002 -0.00111 -0.00050 -0.00161 -2.04693 D29 -3.13810 0.00001 -0.00068 -0.00041 -0.00108 -3.13918 D30 -1.16618 -0.00004 -0.00190 -0.00026 -0.00215 -1.16833 D31 1.09164 -0.00003 -0.00137 -0.00061 -0.00197 1.08966 D32 -1.07512 -0.00002 -0.01291 -0.00206 -0.01497 -1.09009 D33 2.10125 -0.00002 -0.01227 -0.00220 -0.01448 2.08677 D34 0.63303 0.00001 -0.01178 -0.00207 -0.01385 0.61918 D35 -2.47378 0.00001 -0.01114 -0.00222 -0.01336 -2.48714 D36 2.92841 -0.00001 -0.01179 -0.00245 -0.01424 2.91417 D37 -0.17840 -0.00001 -0.01116 -0.00260 -0.01375 -0.19216 D38 -3.12750 0.00001 -0.00161 0.00028 -0.00133 -3.12884 D39 0.06946 0.00001 -0.00186 0.00051 -0.00135 0.06812 D40 -0.82895 -0.00001 -0.00825 -0.00212 -0.01037 -0.83931 D41 1.29446 -0.00002 -0.00828 -0.00213 -0.01041 1.28405 D42 -2.91884 -0.00001 -0.00807 -0.00206 -0.01013 -2.92897 D43 -3.09482 0.00002 0.00169 0.00051 0.00220 -3.09262 D44 0.07825 0.00001 0.00227 0.00038 0.00265 0.08089 D45 -0.83206 0.00000 -0.00448 -0.00084 -0.00532 -0.83738 D46 1.29073 -0.00001 -0.00445 -0.00081 -0.00526 1.28546 D47 -2.92192 -0.00001 -0.00448 -0.00081 -0.00529 -2.92720 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035979 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-3.305829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006307 0.835045 0.583203 2 1 0 1.371501 1.170942 1.579258 3 6 0 1.493191 1.698169 -0.579517 4 1 0 2.484410 1.790122 -0.958149 5 6 0 0.277079 2.190094 -0.862277 6 1 0 -0.146653 2.866278 -1.566185 7 6 0 -0.428008 1.404979 0.243541 8 1 0 -0.845933 2.028959 1.062953 9 6 0 1.204425 -0.653435 0.487275 10 8 0 0.606299 -1.522911 1.074084 11 8 0 2.262195 -0.920131 -0.347101 12 6 0 -1.458348 0.418100 -0.242892 13 8 0 -1.469345 -0.271837 -1.231372 14 8 0 -2.502734 0.441347 0.653579 15 6 0 -3.593586 -0.489042 0.413269 16 1 0 -3.908982 -0.442824 -0.634161 17 1 0 -3.253812 -1.496883 0.674587 18 1 0 -4.371044 -0.129852 1.095001 19 6 0 2.580661 -2.323070 -0.564092 20 1 0 2.624259 -2.856422 0.391082 21 1 0 1.815954 -2.755734 -1.217825 22 1 0 3.558028 -2.272615 -1.054595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112798 0.000000 3 C 1.527729 2.225553 0.000000 4 H 2.339386 2.839082 1.065051 0.000000 5 C 2.111242 2.863131 1.341965 2.245324 0.000000 6 H 3.174129 3.882366 2.242114 2.906942 1.064077 7 C 1.580334 2.253252 2.110542 3.174047 1.528524 8 H 2.255302 2.433059 2.877261 3.902959 2.234643 9 C 1.504668 2.132767 2.598360 3.114255 3.281298 10 O 2.441501 2.845625 3.727779 4.316650 4.200510 11 O 2.350183 2.979392 2.738774 2.787155 3.725532 12 C 2.632641 3.448919 3.234730 4.235491 2.556425 13 O 3.262931 4.248724 3.616968 4.467494 3.040942 14 O 3.531759 4.049554 4.366640 5.411882 3.617083 15 C 4.789687 5.363503 5.625373 6.634563 4.877175 16 H 5.222546 5.948694 5.811223 6.779859 4.950495 17 H 4.857454 5.415648 5.857916 6.811566 5.331317 18 H 5.487155 5.907910 6.366704 7.409385 5.551408 19 C 3.710602 4.273656 4.165717 4.133146 5.075830 20 H 4.035048 4.381875 4.792253 4.840492 5.705041 21 H 4.097917 4.841487 4.510972 4.602073 5.191894 22 H 4.341798 4.855529 4.500709 4.203307 5.542327 6 7 8 9 10 6 H 0.000000 7 C 2.343003 0.000000 8 H 2.846483 1.111507 0.000000 9 C 4.293075 2.638430 3.424998 0.000000 10 O 5.177156 3.214364 3.837302 1.207513 0.000000 11 O 4.650334 3.604467 4.510637 1.373385 2.263869 12 C 3.076561 1.507365 2.162209 2.961704 3.124855 13 O 3.421897 2.464034 3.308509 3.201314 3.344938 14 O 4.044597 2.324050 2.330898 3.869009 3.701516 15 C 5.201708 3.692833 3.783122 4.801397 4.375454 16 H 5.096464 4.037564 4.286277 5.239170 4.946964 17 H 5.806262 4.073301 4.287222 4.541186 3.880816 18 H 5.822731 4.316043 4.133751 5.632879 5.168655 19 C 5.947417 4.858262 5.773126 2.405635 2.687374 20 H 6.652680 5.243820 6.029975 2.622658 2.513346 21 H 5.964915 4.947979 5.931347 2.775066 2.869837 22 H 6.355675 5.576588 6.510178 3.246314 3.715647 11 12 13 14 15 11 O 0.000000 12 C 3.955270 0.000000 13 O 3.889294 1.205499 0.000000 14 O 5.055643 1.376569 2.264854 0.000000 15 C 5.920656 2.410953 2.695259 1.453730 0.000000 16 H 6.196261 2.626764 2.517484 2.101801 1.094861 17 H 5.639399 2.780759 2.884050 2.078773 1.095207 18 H 6.834037 3.251770 3.721831 2.002924 1.094631 19 C 1.454904 4.891909 4.588613 5.913174 6.514616 20 H 2.103623 5.271821 5.105882 6.101659 6.653313 21 H 2.080079 4.663129 4.118631 5.689863 6.087815 22 H 2.002235 5.750029 5.413764 6.856842 7.515407 16 17 18 19 20 16 H 0.000000 17 H 1.803638 0.000000 18 H 1.816990 1.814864 0.000000 19 C 6.756900 6.021461 7.475895 0.000000 20 H 7.039873 6.039904 7.540819 1.094862 0.000000 21 H 6.202025 5.555939 7.107979 1.095144 1.803351 22 H 7.699424 7.070572 8.490134 1.094707 1.817344 21 22 21 H 0.000000 22 H 1.815177 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 0.742101 0.963369 0.841182 2 1 0 0.939167 1.203198 1.909811 3 6 0 1.072748 2.102587 -0.121529 4 1 0 2.031691 2.492970 -0.371256 5 6 0 -0.205796 2.328387 -0.460955 6 1 0 -0.737731 2.992210 -1.100208 7 6 0 -0.762803 1.220930 0.433286 8 1 0 -1.382124 1.577816 1.284475 9 6 0 1.319351 -0.395332 0.550084 10 8 0 0.923223 -1.469654 0.933495 11 8 0 2.465714 -0.254407 -0.193002 12 6 0 -1.470954 0.112589 -0.303091 13 8 0 -1.236687 -0.381754 -1.377322 14 8 0 -2.546675 -0.268327 0.466758 15 6 0 -3.344761 -1.378980 -0.026031 16 1 0 -3.587636 -1.232919 -1.083574 17 1 0 -2.778359 -2.304874 0.120209 18 1 0 -4.233713 -1.338228 0.611403 19 6 0 3.145671 -1.481886 -0.577317 20 1 0 3.257045 -2.143202 0.288120 21 1 0 2.564085 -1.968308 -1.367565 22 1 0 4.109640 -1.115514 -0.944632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165730 0.6930928 0.5477006 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 427.1497971637 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001704 -0.000049 0.000203 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124042291 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000016433 0.000104561 0.000058338 2 1 0.000010556 -0.000021108 -0.000019549 3 6 0.000012503 -0.000032491 -0.000046376 4 1 0.000006141 0.000024907 0.000021986 5 6 -0.000001833 0.000060329 0.000021701 6 1 -0.000003333 -0.000021421 -0.000023146 7 6 -0.000021502 -0.000148144 -0.000056608 8 1 0.000001511 0.000040290 0.000044524 9 6 -0.000078332 -0.000058292 -0.000005818 10 8 0.000018217 0.000012996 -0.000004754 11 8 0.000039838 0.000013084 0.000018315 12 6 0.000085095 0.000040426 -0.000044811 13 8 -0.000016726 -0.000003522 0.000014391 14 8 -0.000068977 -0.000000867 0.000037099 15 6 0.000020986 0.000013227 0.000008378 16 1 -0.000004398 -0.000004215 -0.000003656 17 1 -0.000002277 -0.000005926 -0.000004800 18 1 -0.000002622 -0.000003054 -0.000001351 19 6 -0.000000701 -0.000002583 -0.000018515 20 1 -0.000000288 0.000001041 0.000000275 21 1 -0.000004636 -0.000010530 0.000007290 22 1 -0.000005656 0.000001290 -0.000002914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148144 RMS 0.000035990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066680 RMS 0.000014039 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -1.49D-06 DEPred=-3.31D-07 R= 4.51D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 1.1778D+00 1.5161D-01 Trust test= 4.51D+00 RLast= 5.05D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00162 0.00772 0.00930 0.00977 Eigenvalues --- 0.01140 0.01912 0.01997 0.02065 0.03470 Eigenvalues --- 0.03528 0.03886 0.03936 0.04928 0.06183 Eigenvalues --- 0.07027 0.07699 0.09215 0.10259 0.10280 Eigenvalues --- 0.10900 0.10919 0.11042 0.15872 0.15965 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16020 Eigenvalues --- 0.16083 0.19851 0.24128 0.24690 0.24911 Eigenvalues --- 0.25015 0.25033 0.25111 0.26735 0.26879 Eigenvalues --- 0.30024 0.31174 0.32287 0.32471 0.34186 Eigenvalues --- 0.34221 0.34241 0.34250 0.34267 0.34288 Eigenvalues --- 0.35098 0.37606 0.37904 0.37995 0.39183 Eigenvalues --- 0.49464 0.50727 0.53353 1.01188 1.02192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.03379054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51894 -0.75503 0.09235 0.21609 -0.07235 Iteration 1 RMS(Cart)= 0.00244687 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10288 -0.00002 -0.00015 0.00000 -0.00015 2.10273 R2 2.88699 0.00002 0.00004 0.00005 0.00009 2.88708 R3 2.98640 -0.00001 -0.00006 -0.00003 -0.00008 2.98631 R4 2.84341 0.00004 0.00017 0.00002 0.00019 2.84360 R5 2.01265 0.00000 -0.00002 0.00001 -0.00001 2.01264 R6 2.53595 0.00001 0.00001 0.00001 0.00002 2.53597 R7 2.01081 0.00000 0.00003 0.00000 0.00003 2.01084 R8 2.88849 0.00003 -0.00005 0.00011 0.00006 2.88855 R9 2.10044 0.00005 0.00043 -0.00008 0.00035 2.10079 R10 2.84851 -0.00003 -0.00026 0.00002 -0.00024 2.84826 R11 2.28187 -0.00002 -0.00003 -0.00002 -0.00005 2.28182 R12 2.59532 0.00002 0.00005 0.00005 0.00010 2.59542 R13 2.74937 0.00001 0.00004 0.00000 0.00003 2.74940 R14 2.27806 -0.00001 -0.00005 0.00003 -0.00003 2.27803 R15 2.60134 0.00007 0.00023 0.00001 0.00024 2.60157 R16 2.74715 -0.00001 -0.00005 0.00000 -0.00005 2.74710 R17 2.06899 0.00000 0.00000 0.00001 0.00001 2.06899 R18 2.06964 0.00000 0.00002 0.00001 0.00003 2.06967 R19 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R20 2.06899 0.00000 -0.00003 0.00000 -0.00002 2.06897 R21 2.06952 0.00000 -0.00001 0.00001 0.00000 2.06953 R22 2.06870 0.00000 0.00001 -0.00001 -0.00001 2.06869 A1 1.98899 0.00000 0.00021 0.00002 0.00023 1.98922 A2 1.96208 0.00002 0.00054 -0.00002 0.00052 1.96261 A3 1.88857 0.00000 -0.00011 0.00008 -0.00003 1.88855 A4 1.49264 0.00001 0.00000 0.00002 0.00002 1.49266 A5 2.05829 0.00000 -0.00035 0.00008 -0.00027 2.05802 A6 2.05168 -0.00003 -0.00023 -0.00021 -0.00044 2.05124 A7 2.23439 0.00000 0.00001 -0.00002 0.00000 2.23438 A8 1.64953 -0.00001 -0.00004 0.00000 -0.00004 1.64950 A9 2.39918 0.00001 0.00003 0.00002 0.00005 2.39923 A10 2.39381 0.00000 -0.00005 0.00001 -0.00005 2.39376 A11 1.64818 0.00000 0.00002 -0.00002 0.00000 1.64817 A12 2.24119 0.00000 0.00004 0.00001 0.00004 2.24123 A13 1.49279 0.00000 0.00002 0.00000 0.00002 1.49281 A14 1.96629 -0.00001 -0.00046 0.00002 -0.00045 1.96585 A15 2.04163 0.00001 0.00046 -0.00001 0.00044 2.04207 A16 2.00251 -0.00001 -0.00057 0.00011 -0.00046 2.00205 A17 2.00218 0.00000 0.00048 -0.00008 0.00040 2.00258 A18 1.92669 0.00000 0.00004 -0.00002 0.00002 1.92671 A19 2.23459 0.00001 0.00018 0.00005 0.00023 2.23481 A20 1.90948 -0.00001 -0.00012 -0.00004 -0.00016 1.90932 A21 2.13758 0.00000 -0.00006 -0.00001 -0.00007 2.13750 A22 2.03359 -0.00001 -0.00008 0.00000 -0.00009 2.03351 A23 2.27254 0.00002 0.00010 -0.00002 0.00008 2.27262 A24 1.87274 0.00001 0.00001 0.00006 0.00007 1.87281 A25 2.13737 -0.00003 -0.00012 -0.00004 -0.00015 2.13721 A26 2.03851 -0.00002 -0.00015 -0.00001 -0.00016 2.03835 A27 1.92548 0.00001 -0.00001 0.00000 -0.00001 1.92546 A28 1.89305 0.00001 0.00010 0.00002 0.00013 1.89318 A29 1.79261 0.00001 0.00002 0.00000 0.00003 1.79263 A30 1.93530 -0.00001 -0.00005 -0.00002 -0.00007 1.93522 A31 1.95774 0.00000 -0.00001 -0.00001 -0.00002 1.95773 A32 1.95380 0.00000 -0.00004 0.00001 -0.00004 1.95376 A33 1.92660 -0.00001 -0.00015 -0.00006 -0.00021 1.92639 A34 1.89352 0.00001 0.00022 0.00011 0.00032 1.89384 A35 1.79037 0.00000 -0.00008 -0.00001 -0.00008 1.79029 A36 1.93491 -0.00001 -0.00010 -0.00002 -0.00011 1.93480 A37 1.95822 0.00000 0.00008 -0.00002 0.00006 1.95828 A38 1.95429 0.00000 0.00003 0.00000 0.00003 1.95432 D1 1.19618 -0.00002 -0.00131 -0.00023 -0.00154 1.19464 D2 -1.95731 -0.00001 -0.00103 0.00005 -0.00098 -1.95829 D3 -3.12228 0.00000 -0.00070 -0.00024 -0.00093 -3.12322 D4 0.00741 0.00001 -0.00042 0.00005 -0.00037 0.00704 D5 -1.04669 -0.00003 -0.00103 -0.00045 -0.00148 -1.04817 D6 2.08300 -0.00002 -0.00075 -0.00017 -0.00091 2.08209 D7 1.98493 0.00000 0.00065 -0.00001 0.00064 1.98557 D8 -0.02172 0.00001 0.00131 -0.00013 0.00118 -0.02054 D9 -2.28206 0.00000 0.00128 -0.00010 0.00117 -2.28088 D10 -0.00651 -0.00001 0.00036 -0.00004 0.00032 -0.00618 D11 -2.01315 0.00000 0.00103 -0.00016 0.00087 -2.01229 D12 2.00969 0.00000 0.00099 -0.00013 0.00086 2.01055 D13 -2.08834 -0.00001 0.00081 -0.00011 0.00070 -2.08764 D14 2.18820 0.00000 0.00147 -0.00023 0.00125 2.18944 D15 -0.07214 -0.00001 0.00144 -0.00020 0.00124 -0.07090 D16 1.23355 0.00000 0.00220 0.00047 0.00267 1.23622 D17 -1.84875 0.00000 0.00226 0.00049 0.00275 -1.84600 D18 -2.76033 0.00000 0.00209 0.00066 0.00274 -2.75759 D19 0.44056 0.00001 0.00214 0.00068 0.00282 0.44338 D20 -1.01167 0.00000 0.00173 0.00060 0.00233 -1.00935 D21 2.18922 0.00000 0.00179 0.00062 0.00241 2.19162 D22 3.13969 0.00000 0.00073 0.00023 0.00096 3.14065 D23 -0.00766 -0.00001 0.00043 -0.00005 0.00038 -0.00728 D24 -0.01577 0.00001 0.00106 0.00056 0.00162 -0.01415 D25 3.12007 0.00000 0.00076 0.00028 0.00104 3.12110 D26 0.00741 0.00001 -0.00042 0.00005 -0.00037 0.00704 D27 1.97826 -0.00001 -0.00098 0.00008 -0.00090 1.97735 D28 -2.04693 -0.00001 -0.00101 0.00008 -0.00093 -2.04786 D29 -3.13918 0.00000 -0.00068 -0.00019 -0.00087 -3.14005 D30 -1.16833 -0.00002 -0.00124 -0.00017 -0.00141 -1.16974 D31 1.08966 -0.00002 -0.00127 -0.00016 -0.00143 1.08823 D32 -1.09009 0.00000 -0.00350 -0.00019 -0.00369 -1.09378 D33 2.08677 0.00000 -0.00323 -0.00035 -0.00358 2.08319 D34 0.61918 0.00001 -0.00295 -0.00025 -0.00320 0.61598 D35 -2.48714 0.00001 -0.00268 -0.00041 -0.00309 -2.49023 D36 2.91417 0.00000 -0.00329 -0.00018 -0.00347 2.91070 D37 -0.19216 0.00000 -0.00302 -0.00034 -0.00336 -0.19552 D38 -3.12884 0.00001 0.00002 0.00001 0.00004 -3.12880 D39 0.06812 0.00001 0.00007 0.00003 0.00010 0.06821 D40 -0.83931 -0.00001 -0.00277 -0.00147 -0.00424 -0.84355 D41 1.28405 -0.00001 -0.00284 -0.00146 -0.00430 1.27975 D42 -2.92897 -0.00001 -0.00275 -0.00141 -0.00416 -2.93314 D43 -3.09262 0.00000 0.00058 0.00007 0.00065 -3.09197 D44 0.08089 0.00000 0.00082 -0.00008 0.00074 0.08164 D45 -0.83738 0.00000 -0.00125 -0.00043 -0.00168 -0.83906 D46 1.28546 0.00000 -0.00126 -0.00044 -0.00169 1.28377 D47 -2.92720 0.00000 -0.00125 -0.00042 -0.00167 -2.92887 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008439 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-1.600959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005608 0.834978 0.582895 2 1 0 1.370480 1.169869 1.579318 3 6 0 1.493791 1.698257 -0.579229 4 1 0 2.485482 1.790503 -0.956537 5 6 0 0.277996 2.190355 -0.863108 6 1 0 -0.145046 2.866190 -1.567787 7 6 0 -0.428179 1.405548 0.242275 8 1 0 -0.845794 2.030205 1.061579 9 6 0 1.202739 -0.653675 0.486027 10 8 0 0.602152 -1.523412 1.069875 11 8 0 2.263060 -0.920218 -0.345243 12 6 0 -1.459209 0.419592 -0.244168 13 8 0 -1.472143 -0.268243 -1.234071 14 8 0 -2.502000 0.440734 0.654402 15 6 0 -3.592596 -0.490013 0.414471 16 1 0 -3.911029 -0.441008 -0.631916 17 1 0 -3.251193 -1.498349 0.671790 18 1 0 -4.368475 -0.133627 1.099466 19 6 0 2.581051 -2.323197 -0.562788 20 1 0 2.625269 -2.856558 0.392338 21 1 0 1.815845 -2.755891 -1.215918 22 1 0 3.558056 -2.272762 -1.054007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112719 0.000000 3 C 1.527778 2.225697 0.000000 4 H 2.339424 2.838834 1.065045 0.000000 5 C 2.111253 2.863627 1.341978 2.245352 0.000000 6 H 3.174154 3.883117 2.242119 2.906957 1.064091 7 C 1.580290 2.253531 2.110572 3.174076 1.528554 8 H 2.255082 2.433126 2.876821 3.902262 2.234496 9 C 1.504770 2.132777 2.598281 3.114551 3.280827 10 O 2.441706 2.846685 3.727427 4.316863 4.199234 11 O 2.350178 2.978103 2.739148 2.787680 3.726168 12 C 2.632850 3.448935 3.235345 4.236443 2.556672 13 O 3.264614 4.250156 3.618384 4.469704 3.040609 14 O 3.530418 4.047617 4.366870 5.412206 3.618340 15 C 4.788261 5.361362 5.625593 6.635017 4.878327 16 H 5.222760 5.948010 5.813030 6.782358 4.952318 17 H 4.855169 5.413211 5.856467 6.810098 5.330818 18 H 5.485053 5.904656 6.367101 7.409868 5.553583 19 C 3.710617 4.272659 4.165873 4.133607 5.076063 20 H 4.035722 4.381270 4.792757 4.840887 5.705889 21 H 4.097140 4.839761 4.510934 4.602759 5.191802 22 H 4.341945 4.855059 4.500621 4.203575 5.542080 6 7 8 9 10 6 H 0.000000 7 C 2.343067 0.000000 8 H 2.846662 1.111692 0.000000 9 C 4.292333 2.638126 3.425049 0.000000 10 O 5.175342 3.213302 3.837292 1.207487 0.000000 11 O 4.650857 3.605153 4.511000 1.373439 2.263850 12 C 3.076497 1.507235 2.162251 2.961596 3.122689 13 O 3.420120 2.463946 3.308351 3.203480 3.344595 14 O 4.046751 2.324102 2.331358 3.866674 3.696788 15 C 5.203754 3.692742 3.783540 4.798661 4.369597 16 H 5.098632 4.037849 4.286081 5.238859 4.943329 17 H 5.806294 4.072654 4.288190 4.537124 3.873935 18 H 5.826706 4.316222 4.134354 5.628959 5.161348 19 C 5.947383 4.858717 5.773556 2.405631 2.687245 20 H 6.653313 5.245151 6.031303 2.623940 2.515817 21 H 5.964620 4.947681 5.931107 2.773414 2.866515 22 H 6.354979 5.576771 6.510386 3.246639 3.716150 11 12 13 14 15 11 O 0.000000 12 C 3.957347 0.000000 13 O 3.894461 1.205484 0.000000 14 O 5.055420 1.376694 2.264858 0.000000 15 C 5.920384 2.410919 2.695032 1.453705 0.000000 16 H 6.199291 2.627243 2.518056 2.101772 1.094864 17 H 5.636983 2.780051 2.882791 2.078854 1.095221 18 H 6.832508 3.251958 3.721862 2.002924 1.094631 19 C 1.454921 4.893681 4.593674 5.912552 6.513795 20 H 2.103482 5.274586 5.112080 6.101614 6.653035 21 H 2.080330 4.664115 4.123055 5.688610 6.086346 22 H 2.002183 5.751309 5.417880 6.856092 7.514416 16 17 18 19 20 16 H 0.000000 17 H 1.803608 0.000000 18 H 1.816982 1.814853 0.000000 19 C 6.759772 6.018275 7.473501 0.000000 20 H 7.043236 6.037850 7.538358 1.094849 0.000000 21 H 6.204581 5.551552 7.105145 1.095146 1.803272 22 H 7.701994 7.067104 8.487829 1.094704 1.817367 21 22 21 H 0.000000 22 H 1.815194 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 0.742082 0.962612 0.841539 2 1 0 0.939166 1.200936 1.910419 3 6 0 1.073955 2.102496 -0.120037 4 1 0 2.033208 2.493038 -0.368292 5 6 0 -0.204250 2.328984 -0.460334 6 1 0 -0.735351 2.993053 -1.100047 7 6 0 -0.762409 1.221372 0.433047 8 1 0 -1.381500 1.578759 1.284434 9 6 0 1.318328 -0.396289 0.548858 10 8 0 0.920014 -1.471042 0.928694 11 8 0 2.466861 -0.254986 -0.190899 12 6 0 -1.471625 0.114086 -0.303627 13 8 0 -1.239788 -0.378112 -1.379352 14 8 0 -2.545405 -0.268979 0.468088 15 6 0 -3.343329 -1.379718 -0.024694 16 1 0 -3.589972 -1.231498 -1.081068 17 1 0 -2.775037 -2.305124 0.117352 18 1 0 -4.230222 -1.341956 0.615783 19 6 0 3.146255 -1.482457 -0.576301 20 1 0 3.258222 -2.143945 0.288912 21 1 0 2.564048 -1.968787 -1.366150 22 1 0 4.109942 -1.116039 -0.944298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163939 0.6932390 0.5476642 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 427.1505634320 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000018 0.000128 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124295512 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000017923 0.000010221 -0.000003568 2 1 -0.000000586 0.000000057 -0.000004592 3 6 -0.000014369 -0.000018558 -0.000007037 4 1 0.000001187 0.000008592 0.000008770 5 6 0.000008123 0.000015497 0.000007944 6 1 -0.000002025 -0.000011506 -0.000005057 7 6 -0.000005288 -0.000005997 0.000017707 8 1 0.000003114 -0.000008957 -0.000006476 9 6 -0.000021676 -0.000011437 -0.000008343 10 8 0.000007091 0.000008917 -0.000002368 11 8 0.000017783 -0.000002151 0.000016259 12 6 0.000004098 0.000016023 0.000000765 13 8 -0.000001041 -0.000009557 -0.000003451 14 8 -0.000008414 0.000000601 -0.000003329 15 6 0.000004850 0.000001968 0.000003621 16 1 -0.000000209 0.000000627 -0.000000785 17 1 -0.000000186 -0.000001261 -0.000002424 18 1 0.000001301 0.000000509 -0.000000611 19 6 -0.000009378 0.000005828 -0.000009280 20 1 0.000003727 0.000005344 0.000001192 21 1 -0.000001986 -0.000006463 0.000003434 22 1 -0.000004040 0.000001705 -0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021676 RMS 0.000008248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011094 RMS 0.000003941 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -2.53D-07 DEPred=-1.60D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.43D-02 DXMaxT set to 7.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00160 0.00540 0.00972 0.01010 Eigenvalues --- 0.01139 0.01744 0.02003 0.02015 0.03465 Eigenvalues --- 0.03547 0.03865 0.03956 0.04997 0.06279 Eigenvalues --- 0.07067 0.07696 0.08415 0.10254 0.10280 Eigenvalues --- 0.10909 0.10919 0.11002 0.15814 0.15971 Eigenvalues --- 0.15983 0.16000 0.16004 0.16011 0.16018 Eigenvalues --- 0.16086 0.19751 0.24142 0.24463 0.24883 Eigenvalues --- 0.24974 0.25033 0.25041 0.26688 0.26807 Eigenvalues --- 0.30072 0.31152 0.32338 0.32632 0.34194 Eigenvalues --- 0.34224 0.34241 0.34247 0.34269 0.34293 Eigenvalues --- 0.35395 0.37613 0.37907 0.38001 0.39510 Eigenvalues --- 0.49052 0.50689 0.53752 1.01122 1.02441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.44493538D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46821 -0.48070 -0.21719 0.38114 -0.15147 Iteration 1 RMS(Cart)= 0.00084559 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10273 0.00000 -0.00004 -0.00002 -0.00006 2.10268 R2 2.88708 -0.00001 -0.00001 -0.00002 -0.00002 2.88706 R3 2.98631 0.00000 -0.00004 0.00005 0.00001 2.98632 R4 2.84360 0.00000 0.00003 0.00002 0.00005 2.84365 R5 2.01264 0.00000 -0.00001 0.00000 -0.00001 2.01264 R6 2.53597 -0.00001 -0.00001 0.00000 -0.00001 2.53596 R7 2.01084 0.00000 0.00000 0.00000 -0.00001 2.01083 R8 2.88855 0.00000 0.00003 -0.00001 0.00002 2.88857 R9 2.10079 -0.00001 0.00005 -0.00001 0.00004 2.10083 R10 2.84826 0.00000 -0.00009 0.00002 -0.00007 2.84819 R11 2.28182 -0.00001 -0.00002 0.00000 -0.00002 2.28180 R12 2.59542 0.00000 0.00002 -0.00001 0.00001 2.59543 R13 2.74940 -0.00001 0.00000 -0.00001 -0.00002 2.74939 R14 2.27803 0.00001 0.00000 0.00000 0.00001 2.27804 R15 2.60157 0.00000 0.00008 -0.00002 0.00006 2.60163 R16 2.74710 -0.00001 -0.00003 -0.00001 -0.00003 2.74707 R17 2.06899 0.00000 0.00001 0.00000 0.00001 2.06900 R18 2.06967 0.00000 0.00001 0.00000 0.00001 2.06968 R19 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R20 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06895 R21 2.06953 0.00000 0.00001 0.00000 0.00001 2.06954 R22 2.06869 0.00000 -0.00001 0.00000 -0.00001 2.06868 A1 1.98922 0.00000 0.00004 0.00001 0.00005 1.98927 A2 1.96261 0.00000 0.00016 -0.00001 0.00015 1.96276 A3 1.88855 0.00000 0.00003 0.00000 0.00003 1.88858 A4 1.49266 0.00000 0.00002 -0.00001 0.00001 1.49267 A5 2.05802 0.00000 0.00000 -0.00002 -0.00003 2.05799 A6 2.05124 -0.00001 -0.00025 0.00003 -0.00022 2.05102 A7 2.23438 0.00000 -0.00001 0.00000 -0.00001 2.23438 A8 1.64950 0.00000 0.00000 0.00001 0.00001 1.64950 A9 2.39923 0.00000 0.00001 -0.00001 0.00001 2.39924 A10 2.39376 0.00000 -0.00001 0.00001 0.00000 2.39377 A11 1.64817 0.00000 -0.00001 0.00001 0.00000 1.64817 A12 2.24123 0.00000 0.00002 -0.00002 0.00000 2.24123 A13 1.49281 0.00000 0.00000 -0.00001 -0.00001 1.49279 A14 1.96585 0.00000 -0.00008 0.00000 -0.00008 1.96577 A15 2.04207 0.00000 0.00014 0.00004 0.00018 2.04225 A16 2.00205 0.00000 -0.00009 0.00000 -0.00010 2.00196 A17 2.00258 0.00000 0.00003 -0.00002 0.00001 2.00259 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 2.23481 0.00000 0.00001 -0.00001 0.00000 2.23482 A20 1.90932 0.00000 -0.00002 0.00001 -0.00001 1.90931 A21 2.13750 0.00000 0.00001 -0.00001 0.00000 2.13751 A22 2.03351 -0.00001 -0.00003 -0.00003 -0.00005 2.03345 A23 2.27262 0.00000 0.00005 0.00000 0.00005 2.27267 A24 1.87281 0.00000 0.00003 0.00000 0.00003 1.87284 A25 2.13721 -0.00001 -0.00008 0.00000 -0.00008 2.13713 A26 2.03835 -0.00001 -0.00006 0.00000 -0.00006 2.03829 A27 1.92546 0.00000 0.00001 -0.00002 -0.00001 1.92545 A28 1.89318 0.00000 0.00003 0.00002 0.00005 1.89323 A29 1.79263 0.00000 0.00001 -0.00001 0.00000 1.79263 A30 1.93522 0.00000 -0.00003 0.00000 -0.00003 1.93519 A31 1.95773 0.00000 -0.00002 0.00000 -0.00001 1.95772 A32 1.95376 0.00000 0.00000 0.00001 0.00001 1.95377 A33 1.92639 -0.00001 -0.00005 -0.00007 -0.00012 1.92628 A34 1.89384 0.00001 0.00005 0.00010 0.00015 1.89399 A35 1.79029 0.00000 -0.00001 -0.00003 -0.00004 1.79025 A36 1.93480 0.00000 -0.00002 0.00000 -0.00002 1.93478 A37 1.95828 0.00000 0.00001 0.00000 0.00001 1.95829 A38 1.95432 0.00000 0.00002 0.00000 0.00001 1.95433 D1 1.19464 0.00000 -0.00056 -0.00005 -0.00061 1.19403 D2 -1.95829 0.00000 -0.00031 0.00003 -0.00028 -1.95857 D3 -3.12322 0.00000 -0.00037 -0.00006 -0.00043 -3.12365 D4 0.00704 0.00000 -0.00012 0.00002 -0.00010 0.00694 D5 -1.04817 -0.00001 -0.00065 -0.00004 -0.00069 -1.04886 D6 2.08209 -0.00001 -0.00040 0.00004 -0.00036 2.08173 D7 1.98557 0.00000 0.00018 -0.00001 0.00017 1.98574 D8 -0.02054 0.00000 0.00029 0.00000 0.00029 -0.02025 D9 -2.28088 0.00000 0.00023 -0.00003 0.00020 -2.28068 D10 -0.00618 0.00000 0.00011 -0.00002 0.00009 -0.00609 D11 -2.01229 0.00000 0.00022 -0.00001 0.00021 -2.01208 D12 2.01055 0.00000 0.00016 -0.00004 0.00012 2.01068 D13 -2.08764 0.00000 0.00015 0.00001 0.00016 -2.08748 D14 2.18944 0.00000 0.00026 0.00002 0.00028 2.18972 D15 -0.07090 0.00000 0.00021 -0.00001 0.00020 -0.07071 D16 1.23622 0.00000 -0.00020 -0.00016 -0.00036 1.23586 D17 -1.84600 0.00000 -0.00016 -0.00019 -0.00035 -1.84635 D18 -2.75759 0.00000 -0.00011 -0.00017 -0.00027 -2.75786 D19 0.44338 0.00000 -0.00007 -0.00020 -0.00027 0.44311 D20 -1.00935 0.00000 -0.00025 -0.00017 -0.00042 -1.00976 D21 2.19162 0.00000 -0.00021 -0.00020 -0.00041 2.19121 D22 3.14065 0.00000 0.00034 0.00015 0.00049 3.14114 D23 -0.00728 0.00000 0.00013 -0.00002 0.00011 -0.00717 D24 -0.01415 0.00000 0.00063 0.00025 0.00088 -0.01327 D25 3.12110 0.00000 0.00041 0.00008 0.00049 3.12160 D26 0.00704 0.00000 -0.00012 0.00002 -0.00010 0.00694 D27 1.97735 0.00000 -0.00023 0.00002 -0.00021 1.97714 D28 -2.04786 0.00000 -0.00028 -0.00001 -0.00030 -2.04816 D29 -3.14005 0.00000 -0.00031 -0.00013 -0.00044 -3.14049 D30 -1.16974 0.00000 -0.00041 -0.00013 -0.00054 -1.17028 D31 1.08823 -0.00001 -0.00047 -0.00016 -0.00063 1.08760 D32 -1.09378 0.00000 -0.00021 0.00016 -0.00005 -1.09383 D33 2.08319 0.00001 -0.00021 0.00019 -0.00002 2.08317 D34 0.61598 0.00000 -0.00012 0.00016 0.00004 0.61602 D35 -2.49023 0.00000 -0.00012 0.00018 0.00006 -2.49017 D36 2.91070 0.00000 -0.00022 0.00013 -0.00009 2.91060 D37 -0.19552 0.00000 -0.00022 0.00015 -0.00007 -0.19559 D38 -3.12880 0.00000 0.00021 -0.00008 0.00013 -3.12867 D39 0.06821 0.00000 0.00024 -0.00011 0.00013 0.06835 D40 -0.84355 -0.00001 -0.00098 -0.00122 -0.00220 -0.84575 D41 1.27975 -0.00001 -0.00100 -0.00120 -0.00220 1.27755 D42 -2.93314 -0.00001 -0.00097 -0.00117 -0.00214 -2.93528 D43 -3.09197 0.00000 0.00008 -0.00008 0.00000 -3.09198 D44 0.08164 0.00000 0.00008 -0.00006 0.00002 0.08165 D45 -0.83906 0.00000 -0.00025 -0.00026 -0.00051 -0.83957 D46 1.28377 0.00000 -0.00026 -0.00027 -0.00052 1.28324 D47 -2.92887 0.00000 -0.00024 -0.00025 -0.00049 -2.92936 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004337 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-3.629439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005702 0.835106 0.583200 2 1 0 1.370417 1.169965 1.579659 3 6 0 1.493999 1.698367 -0.578873 4 1 0 2.485817 1.791005 -0.955738 5 6 0 0.278175 2.190160 -0.863140 6 1 0 -0.144881 2.865552 -1.568230 7 6 0 -0.428107 1.405429 0.242243 8 1 0 -0.845833 2.030251 1.061392 9 6 0 1.202797 -0.653575 0.486293 10 8 0 0.602326 -1.523298 1.070257 11 8 0 2.262954 -0.920125 -0.345189 12 6 0 -1.459086 0.419476 -0.244195 13 8 0 -1.471990 -0.268480 -1.234018 14 8 0 -2.502023 0.440727 0.654250 15 6 0 -3.592554 -0.490041 0.414199 16 1 0 -3.911144 -0.440731 -0.632130 17 1 0 -3.251058 -1.498448 0.671127 18 1 0 -4.368368 -0.133930 1.099408 19 6 0 2.580723 -2.323123 -0.562885 20 1 0 2.627210 -2.855971 0.392413 21 1 0 1.814180 -2.756386 -1.214077 22 1 0 3.556611 -2.272655 -1.056302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112690 0.000000 3 C 1.527765 2.225700 0.000000 4 H 2.339404 2.838669 1.065041 0.000000 5 C 2.111248 2.863748 1.341974 2.245346 0.000000 6 H 3.174146 3.883342 2.242114 2.906952 1.064087 7 C 1.580294 2.253622 2.110576 3.174078 1.528564 8 H 2.255044 2.433198 2.876704 3.902043 2.234454 9 C 1.504795 2.132802 2.598270 3.114733 3.280659 10 O 2.441722 2.846598 3.727443 4.317035 4.199151 11 O 2.350196 2.978278 2.739051 2.787949 3.725787 12 C 2.632966 3.449024 3.235472 4.236702 2.556657 13 O 3.264834 4.250315 3.618672 4.470251 3.040648 14 O 3.530541 4.047711 4.366972 5.412380 3.618355 15 C 4.788375 5.361436 5.625686 6.635246 4.878280 16 H 5.223041 5.948213 5.813273 6.782807 4.952307 17 H 4.855226 5.413307 5.856423 6.810207 5.330600 18 H 5.485083 5.904611 6.367204 7.410050 5.553679 19 C 3.710607 4.272821 4.165766 4.133931 5.075589 20 H 4.036054 4.381466 4.792657 4.840649 5.705946 21 H 4.096663 4.839227 4.511188 4.603976 5.191414 22 H 4.342036 4.855859 4.500147 4.203575 5.540954 6 7 8 9 10 6 H 0.000000 7 C 2.343072 0.000000 8 H 2.846747 1.111712 0.000000 9 C 4.292034 2.637974 3.424989 0.000000 10 O 5.175126 3.213229 3.837310 1.207476 0.000000 11 O 4.650252 3.604869 4.510847 1.373442 2.263844 12 C 3.076278 1.507198 2.162229 2.961532 3.122750 13 O 3.419805 2.463942 3.308345 3.203475 3.344702 14 O 4.046642 2.324119 2.331377 3.866704 3.696950 15 C 5.203506 3.692710 3.783545 4.798681 4.369788 16 H 5.098286 4.037869 4.286013 5.239138 4.943832 17 H 5.805820 4.072530 4.288256 4.537048 3.874079 18 H 5.826750 4.316251 4.134415 5.628839 5.161297 19 C 5.946594 4.858331 5.773337 2.405586 2.687178 20 H 6.653152 5.245669 6.031975 2.624559 2.517071 21 H 5.964019 4.946657 5.930035 2.772518 2.864834 22 H 6.353289 5.576064 6.510079 3.246761 3.716394 11 12 13 14 15 11 O 0.000000 12 C 3.957058 0.000000 13 O 3.894157 1.205487 0.000000 14 O 5.055275 1.376725 2.264840 0.000000 15 C 5.920187 2.410890 2.694903 1.453689 0.000000 16 H 6.199325 2.627363 2.518216 2.101752 1.094867 17 H 5.636638 2.779822 2.882271 2.078879 1.095225 18 H 6.832232 3.251991 3.721826 2.002908 1.094629 19 C 1.454913 4.893206 4.593088 5.912241 6.513389 20 H 2.103388 5.275570 5.113103 6.102934 6.654590 21 H 2.080437 4.662728 4.121769 5.686984 6.084437 22 H 2.002141 5.750157 5.416191 6.855325 7.513364 16 17 18 19 20 16 H 0.000000 17 H 1.803596 0.000000 18 H 1.816977 1.814860 0.000000 19 C 6.759624 6.017686 7.472995 0.000000 20 H 7.045079 6.039419 7.539725 1.094844 0.000000 21 H 6.203245 5.549147 7.103054 1.095151 1.803259 22 H 7.700859 7.065958 8.486844 1.094698 1.817366 21 22 21 H 0.000000 22 H 1.815201 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 0.742212 0.962734 0.841671 2 1 0 0.939237 1.201075 1.910527 3 6 0 1.074221 2.102500 -0.119979 4 1 0 2.033481 2.493272 -0.367828 5 6 0 -0.203910 2.328821 -0.460646 6 1 0 -0.734874 2.992510 -1.100861 7 6 0 -0.762221 1.221388 0.432880 8 1 0 -1.381367 1.579064 1.284131 9 6 0 1.318309 -0.396268 0.549040 10 8 0 0.920035 -1.470932 0.929135 11 8 0 2.466662 -0.255138 -0.191034 12 6 0 -1.471522 0.114098 -0.303628 13 8 0 -1.239739 -0.378346 -1.379256 14 8 0 -2.545443 -0.268717 0.468072 15 6 0 -3.343408 -1.379426 -0.024664 16 1 0 -3.590340 -1.231048 -1.080952 17 1 0 -2.775044 -2.304843 0.117052 18 1 0 -4.230139 -1.341816 0.616043 19 6 0 3.145737 -1.482745 -0.576534 20 1 0 3.259755 -2.143150 0.289231 21 1 0 2.562162 -1.970302 -1.364622 22 1 0 4.108497 -1.116301 -0.946907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163453 0.6932724 0.5477030 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 427.1532686811 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000014 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124368616 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 0.000000679 -0.000018799 -0.000014068 2 1 -0.000003827 0.000004188 0.000003579 3 6 -0.000005445 -0.000002442 0.000003564 4 1 0.000000615 0.000000353 -0.000000789 5 6 0.000002158 -0.000000343 -0.000005009 6 1 -0.000000983 -0.000000861 0.000001544 7 6 0.000003566 0.000027753 0.000025113 8 1 0.000002364 -0.000013734 -0.000008688 9 6 0.000001634 0.000008506 -0.000007807 10 8 -0.000002710 0.000000148 0.000001764 11 8 0.000011259 -0.000000436 0.000013905 12 6 -0.000015502 -0.000001255 0.000006116 13 8 0.000005639 -0.000006189 -0.000002118 14 8 0.000010679 0.000004682 -0.000010915 15 6 -0.000003478 -0.000004120 0.000001025 16 1 0.000000360 0.000001294 0.000000361 17 1 -0.000000595 0.000000434 -0.000001358 18 1 0.000000692 0.000000484 0.000000817 19 6 -0.000010550 -0.000000220 -0.000005651 20 1 0.000004215 0.000005117 0.000000421 21 1 0.000000237 -0.000005892 0.000002710 22 1 -0.000001009 0.000001335 -0.000004517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027753 RMS 0.000007515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015008 RMS 0.000003522 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -7.31D-08 DEPred=-3.63D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 4.47D-03 DXMaxT set to 7.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00133 0.00225 0.00973 0.00983 Eigenvalues --- 0.01141 0.01889 0.02002 0.02062 0.03464 Eigenvalues --- 0.03539 0.03914 0.03955 0.04811 0.06233 Eigenvalues --- 0.07045 0.07698 0.09436 0.10276 0.10281 Eigenvalues --- 0.10881 0.10919 0.11044 0.15635 0.15971 Eigenvalues --- 0.15998 0.15999 0.16000 0.16012 0.16020 Eigenvalues --- 0.16094 0.20020 0.24140 0.24807 0.24971 Eigenvalues --- 0.25022 0.25031 0.25357 0.26724 0.26851 Eigenvalues --- 0.30126 0.31923 0.32407 0.33035 0.34189 Eigenvalues --- 0.34229 0.34243 0.34254 0.34270 0.34318 Eigenvalues --- 0.35617 0.37637 0.37913 0.37998 0.39669 Eigenvalues --- 0.49706 0.50676 0.53975 1.01321 1.02360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.52101145D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.77569 -1.73934 -0.20087 0.31741 -0.15288 Iteration 1 RMS(Cart)= 0.00213711 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10268 0.00000 -0.00006 0.00000 -0.00006 2.10262 R2 2.88706 0.00000 -0.00004 0.00001 -0.00003 2.88703 R3 2.98632 0.00000 0.00004 -0.00003 0.00001 2.98633 R4 2.84365 -0.00001 0.00005 -0.00001 0.00003 2.84368 R5 2.01264 0.00000 -0.00001 0.00000 0.00000 2.01263 R6 2.53596 0.00000 -0.00001 0.00000 -0.00001 2.53595 R7 2.01083 0.00000 -0.00001 0.00000 -0.00001 2.01082 R8 2.88857 0.00000 0.00006 -0.00001 0.00005 2.88861 R9 2.10083 -0.00002 -0.00005 0.00002 -0.00002 2.10081 R10 2.84819 0.00001 -0.00004 -0.00001 -0.00005 2.84814 R11 2.28180 0.00000 -0.00003 0.00001 -0.00002 2.28178 R12 2.59543 0.00000 0.00001 0.00001 0.00001 2.59544 R13 2.74939 0.00000 -0.00004 0.00002 -0.00001 2.74938 R14 2.27804 0.00001 0.00003 -0.00001 0.00002 2.27806 R15 2.60163 -0.00001 0.00004 0.00000 0.00004 2.60167 R16 2.74707 0.00000 -0.00003 0.00002 -0.00001 2.74706 R17 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 R18 2.06968 0.00000 0.00001 0.00000 0.00001 2.06968 R19 2.06855 0.00000 -0.00001 0.00000 0.00000 2.06855 R20 2.06895 0.00000 -0.00001 -0.00002 -0.00003 2.06893 R21 2.06954 0.00000 0.00002 0.00000 0.00002 2.06955 R22 2.06868 0.00000 -0.00002 0.00001 0.00000 2.06867 A1 1.98927 0.00000 0.00005 0.00002 0.00008 1.98935 A2 1.96276 0.00000 0.00011 -0.00001 0.00010 1.96286 A3 1.88858 0.00000 0.00009 -0.00003 0.00007 1.88865 A4 1.49267 0.00000 0.00001 0.00000 0.00001 1.49268 A5 2.05799 0.00000 0.00001 -0.00001 0.00000 2.05799 A6 2.05102 0.00000 -0.00030 0.00004 -0.00027 2.05075 A7 2.23438 0.00000 -0.00002 0.00002 -0.00001 2.23437 A8 1.64950 0.00000 0.00002 -0.00001 0.00002 1.64952 A9 2.39924 0.00000 0.00001 -0.00001 -0.00001 2.39923 A10 2.39377 0.00000 0.00002 0.00001 0.00003 2.39379 A11 1.64817 0.00000 0.00000 0.00000 -0.00001 1.64816 A12 2.24123 0.00000 -0.00002 0.00000 -0.00002 2.24120 A13 1.49279 0.00000 -0.00003 0.00001 -0.00002 1.49277 A14 1.96577 0.00000 -0.00002 -0.00003 -0.00006 1.96571 A15 2.04225 0.00000 0.00018 -0.00002 0.00016 2.04240 A16 2.00196 0.00000 -0.00002 0.00000 -0.00002 2.00193 A17 2.00259 0.00000 -0.00007 0.00001 -0.00006 2.00253 A18 1.92671 0.00000 -0.00003 0.00003 0.00000 1.92670 A19 2.23482 0.00000 0.00000 -0.00002 -0.00003 2.23479 A20 1.90931 0.00000 0.00000 0.00002 0.00003 1.90933 A21 2.13751 0.00000 0.00000 0.00001 0.00001 2.13751 A22 2.03345 0.00000 -0.00007 -0.00001 -0.00008 2.03337 A23 2.27267 0.00000 0.00004 0.00000 0.00004 2.27270 A24 1.87284 0.00000 0.00006 -0.00002 0.00004 1.87288 A25 2.13713 0.00000 -0.00010 0.00002 -0.00007 2.13706 A26 2.03829 0.00000 -0.00006 0.00002 -0.00003 2.03826 A27 1.92545 0.00000 -0.00003 -0.00001 -0.00004 1.92541 A28 1.89323 0.00000 0.00007 0.00003 0.00011 1.89334 A29 1.79263 0.00000 -0.00001 -0.00001 -0.00002 1.79261 A30 1.93519 0.00000 -0.00003 -0.00001 -0.00004 1.93515 A31 1.95772 0.00000 -0.00001 0.00000 -0.00001 1.95770 A32 1.95377 0.00000 0.00002 -0.00001 0.00001 1.95378 A33 1.92628 -0.00001 -0.00019 -0.00008 -0.00027 1.92600 A34 1.89399 0.00001 0.00025 0.00014 0.00040 1.89439 A35 1.79025 0.00000 -0.00006 -0.00004 -0.00010 1.79014 A36 1.93478 0.00000 -0.00001 -0.00001 -0.00002 1.93476 A37 1.95829 0.00000 0.00000 0.00001 0.00001 1.95830 A38 1.95433 0.00000 0.00001 -0.00002 0.00000 1.95433 D1 1.19403 0.00000 -0.00071 -0.00002 -0.00073 1.19330 D2 -1.95857 0.00000 -0.00022 0.00000 -0.00021 -1.95878 D3 -3.12365 0.00000 -0.00057 -0.00003 -0.00061 -3.12426 D4 0.00694 0.00000 -0.00008 -0.00001 -0.00009 0.00685 D5 -1.04886 0.00000 -0.00092 0.00001 -0.00091 -1.04976 D6 2.08173 0.00000 -0.00042 0.00003 -0.00039 2.08134 D7 1.98574 0.00000 0.00015 0.00003 0.00018 1.98591 D8 -0.02025 0.00000 0.00018 0.00003 0.00021 -0.02004 D9 -2.28068 0.00000 0.00008 0.00004 0.00012 -2.28056 D10 -0.00609 0.00000 0.00007 0.00001 0.00008 -0.00601 D11 -2.01208 0.00000 0.00011 0.00001 0.00012 -2.01196 D12 2.01068 0.00000 0.00001 0.00002 0.00003 2.01070 D13 -2.08748 0.00000 0.00012 0.00001 0.00013 -2.08735 D14 2.18972 0.00000 0.00015 0.00001 0.00017 2.18989 D15 -0.07071 0.00000 0.00005 0.00002 0.00008 -0.07063 D16 1.23586 0.00000 -0.00071 -0.00015 -0.00085 1.23501 D17 -1.84635 0.00000 -0.00073 -0.00018 -0.00091 -1.84726 D18 -2.75786 0.00000 -0.00053 -0.00015 -0.00068 -2.75854 D19 0.44311 0.00000 -0.00055 -0.00019 -0.00074 0.44237 D20 -1.00976 0.00000 -0.00070 -0.00013 -0.00083 -1.01060 D21 2.19121 0.00000 -0.00072 -0.00017 -0.00089 2.19032 D22 3.14114 0.00000 0.00069 -0.00001 0.00068 -3.14136 D23 -0.00717 0.00000 0.00008 0.00001 0.00009 -0.00708 D24 -0.01327 0.00000 0.00127 0.00002 0.00128 -0.01199 D25 3.12160 0.00000 0.00066 0.00004 0.00070 3.12229 D26 0.00694 0.00000 -0.00008 -0.00001 -0.00009 0.00684 D27 1.97714 0.00000 -0.00012 -0.00004 -0.00016 1.97698 D28 -2.04816 0.00000 -0.00026 0.00001 -0.00025 -2.04841 D29 -3.14049 0.00000 -0.00061 0.00001 -0.00060 -3.14109 D30 -1.17028 0.00000 -0.00065 -0.00002 -0.00067 -1.17095 D31 1.08760 0.00000 -0.00078 0.00003 -0.00076 1.08684 D32 -1.09383 0.00000 0.00013 0.00048 0.00061 -1.09322 D33 2.08317 0.00000 0.00012 0.00047 0.00059 2.08376 D34 0.61602 0.00000 0.00016 0.00048 0.00064 0.61666 D35 -2.49017 0.00000 0.00015 0.00047 0.00062 -2.48955 D36 2.91060 0.00000 0.00003 0.00052 0.00055 2.91115 D37 -0.19559 0.00000 0.00003 0.00050 0.00053 -0.19506 D38 -3.12867 0.00000 0.00013 -0.00008 0.00004 -3.12863 D39 0.06835 0.00000 0.00011 -0.00012 -0.00001 0.06834 D40 -0.84575 -0.00001 -0.00362 -0.00188 -0.00551 -0.85126 D41 1.27755 -0.00001 -0.00360 -0.00186 -0.00545 1.27210 D42 -2.93528 -0.00001 -0.00350 -0.00183 -0.00533 -2.94061 D43 -3.09198 0.00000 -0.00009 -0.00008 -0.00018 -3.09215 D44 0.08165 0.00000 -0.00010 -0.00009 -0.00020 0.08145 D45 -0.83957 0.00000 -0.00082 -0.00039 -0.00121 -0.84078 D46 1.28324 0.00000 -0.00083 -0.00039 -0.00122 1.28203 D47 -2.92936 0.00000 -0.00078 -0.00038 -0.00116 -2.93053 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011105 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-6.143535D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005926 0.835260 0.583763 2 1 0 1.370384 1.170163 1.580267 3 6 0 1.494250 1.698527 -0.578273 4 1 0 2.486214 1.791766 -0.954602 5 6 0 0.278357 2.189899 -0.862947 6 1 0 -0.144815 2.864685 -1.568538 7 6 0 -0.427967 1.405175 0.242448 8 1 0 -0.845926 2.030043 1.061425 9 6 0 1.203074 -0.653432 0.486863 10 8 0 0.603017 -1.523117 1.071285 11 8 0 2.262688 -0.920014 -0.345313 12 6 0 -1.458735 0.419090 -0.244091 13 8 0 -1.471167 -0.269373 -1.233580 14 8 0 -2.502217 0.440816 0.653742 15 6 0 -3.592741 -0.489851 0.413309 16 1 0 -3.911467 -0.439898 -0.632951 17 1 0 -3.251262 -1.498444 0.669544 18 1 0 -4.368465 -0.134139 1.098825 19 6 0 2.580264 -2.323045 -0.563039 20 1 0 2.632818 -2.854321 0.392802 21 1 0 1.810413 -2.758152 -1.209095 22 1 0 3.553223 -2.272361 -1.062178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112659 0.000000 3 C 1.527749 2.225715 0.000000 4 H 2.339385 2.838491 1.065040 0.000000 5 C 2.111249 2.863857 1.341969 2.245338 0.000000 6 H 3.174141 3.883582 2.242116 2.906955 1.064082 7 C 1.580300 2.253677 2.110582 3.174088 1.528588 8 H 2.255000 2.433233 2.876619 3.901833 2.234451 9 C 1.504813 2.132844 2.598271 3.115006 3.280491 10 O 2.441711 2.846343 3.727510 4.317302 4.199183 11 O 2.350238 2.978742 2.738891 2.788359 3.725194 12 C 2.633077 3.449102 3.235547 4.236944 2.556606 13 O 3.264803 4.250224 3.618806 4.470681 3.040759 14 O 3.530942 4.048140 4.367087 5.412604 3.618180 15 C 4.788811 5.361907 5.625808 6.635560 4.878041 16 H 5.223713 5.948830 5.813573 6.783370 4.952106 17 H 4.855634 5.413916 5.856412 6.810430 5.330160 18 H 5.485354 5.904860 6.367319 7.410283 5.553616 19 C 3.710604 4.273180 4.165657 4.134469 5.074976 20 H 4.036862 4.381813 4.792468 4.839743 5.706535 21 H 4.095626 4.837957 4.512194 4.606868 5.191360 22 H 4.342252 4.857806 4.499054 4.203238 5.538610 6 7 8 9 10 6 H 0.000000 7 C 2.343078 0.000000 8 H 2.846908 1.111699 0.000000 9 C 4.291693 2.637783 3.424846 0.000000 10 O 5.175010 3.213221 3.837249 1.207464 0.000000 11 O 4.649333 3.604385 4.510569 1.373449 2.263844 12 C 3.075953 1.507171 2.162193 2.961390 3.123012 13 O 3.419609 2.463946 3.308366 3.202966 3.344625 14 O 4.046111 2.324148 2.331341 3.867094 3.697818 15 C 5.202771 3.692710 3.783506 4.799168 4.370922 16 H 5.097378 4.037993 4.285914 5.240049 4.945539 17 H 5.804818 4.072395 4.288290 4.537458 3.875239 18 H 5.826404 4.316294 4.134412 5.629051 5.161943 19 C 5.945555 4.857765 5.772957 2.405525 2.687081 20 H 6.653505 5.247315 6.033716 2.626200 2.520424 21 H 5.963927 4.944756 5.927750 2.770375 2.860638 22 H 6.349892 5.574603 6.509446 3.247100 3.717089 11 12 13 14 15 11 O 0.000000 12 C 3.956316 0.000000 13 O 3.892817 1.205497 0.000000 14 O 5.055125 1.376746 2.264821 0.000000 15 C 5.920016 2.410877 2.694797 1.453682 0.000000 16 H 6.199470 2.627730 2.518908 2.101718 1.094871 17 H 5.636325 2.779355 2.881186 2.078953 1.095228 18 H 6.831934 3.252078 3.721926 2.002886 1.094629 19 C 1.454907 4.892294 4.591436 5.911945 6.513052 20 H 2.103177 5.278415 5.115640 6.106931 6.659484 21 H 2.080727 4.659767 4.118664 5.683514 6.080416 22 H 2.002054 5.747426 5.411639 6.853763 7.511272 16 17 18 19 20 16 H 0.000000 17 H 1.803575 0.000000 18 H 1.816971 1.814870 0.000000 19 C 6.759711 6.017135 7.472479 0.000000 20 H 7.050481 6.044616 7.544258 1.094828 0.000000 21 H 6.200496 5.544069 7.098625 1.095161 1.803239 22 H 7.698296 7.063910 8.484991 1.094696 1.817358 21 22 21 H 0.000000 22 H 1.815204 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 0.742403 0.963053 0.841782 2 1 0 0.939326 1.201636 1.910570 3 6 0 1.074385 2.102546 -0.120175 4 1 0 2.033590 2.493705 -0.367625 5 6 0 -0.203708 2.328512 -0.461202 6 1 0 -0.734634 2.991548 -1.102116 7 6 0 -0.762019 1.221350 0.432701 8 1 0 -1.381252 1.579313 1.283751 9 6 0 1.318422 -0.396067 0.549446 10 8 0 0.920483 -1.470544 0.930382 11 8 0 2.466219 -0.255256 -0.191564 12 6 0 -1.471250 0.113855 -0.303514 13 8 0 -1.239082 -0.379319 -1.378735 14 8 0 -2.545698 -0.268253 0.467838 15 6 0 -3.343796 -1.378876 -0.024855 16 1 0 -3.591160 -1.230191 -1.081002 17 1 0 -2.775398 -2.304357 0.116321 18 1 0 -4.230273 -1.341446 0.616214 19 6 0 3.144982 -1.483084 -0.576884 20 1 0 3.264484 -2.140400 0.290471 21 1 0 2.558190 -1.974239 -1.360350 22 1 0 4.105236 -1.116332 -0.953398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163294 0.6933006 0.5477583 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 427.1571997018 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000024 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124491105 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000022962 -0.000042955 -0.000024278 2 1 -0.000002473 0.000006798 0.000011134 3 6 0.000008821 0.000025241 0.000022539 4 1 -0.000002344 -0.000013133 -0.000013862 5 6 -0.000010131 -0.000027460 -0.000017013 6 1 0.000001990 0.000014726 0.000011004 7 6 0.000013556 0.000049410 0.000014468 8 1 -0.000001145 -0.000007385 -0.000003270 9 6 0.000031603 0.000021402 -0.000009438 10 8 -0.000010166 -0.000009864 0.000005519 11 8 0.000003098 -0.000000221 0.000013121 12 6 -0.000030179 -0.000025372 0.000001529 13 8 0.000009165 0.000003149 0.000006573 14 8 0.000021103 0.000008131 -0.000015352 15 6 -0.000006883 -0.000008136 -0.000004166 16 1 0.000002631 0.000002701 0.000003000 17 1 -0.000000428 0.000002674 0.000000342 18 1 0.000001003 0.000000594 0.000002391 19 6 -0.000012530 -0.000007369 0.000001590 20 1 0.000002382 0.000007412 -0.000001798 21 1 0.000002317 -0.000003286 0.000002608 22 1 0.000001571 0.000002941 -0.000006640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049410 RMS 0.000014588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022103 RMS 0.000005701 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -1.22D-07 DEPred=-6.14D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.03D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00069 0.00180 0.00884 0.00974 Eigenvalues --- 0.01141 0.01973 0.02002 0.02350 0.03483 Eigenvalues --- 0.03539 0.03889 0.03955 0.04840 0.06245 Eigenvalues --- 0.07067 0.07711 0.09865 0.10263 0.10284 Eigenvalues --- 0.10861 0.10922 0.11111 0.15539 0.15966 Eigenvalues --- 0.15985 0.16000 0.16004 0.16016 0.16023 Eigenvalues --- 0.16148 0.20230 0.24132 0.24734 0.24988 Eigenvalues --- 0.25029 0.25058 0.25518 0.26780 0.27308 Eigenvalues --- 0.30178 0.31259 0.32282 0.32647 0.34192 Eigenvalues --- 0.34228 0.34242 0.34246 0.34270 0.34461 Eigenvalues --- 0.35430 0.37607 0.37909 0.38004 0.39961 Eigenvalues --- 0.49696 0.50942 0.53963 1.01643 1.02714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.97313693D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.06308 -3.24812 0.78217 0.51780 -0.11493 Iteration 1 RMS(Cart)= 0.00396820 RMS(Int)= 0.00002101 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10262 0.00001 -0.00003 0.00002 0.00000 2.10262 R2 2.88703 0.00000 -0.00006 0.00004 -0.00002 2.88701 R3 2.98633 0.00000 0.00004 -0.00001 0.00003 2.98637 R4 2.84368 -0.00001 -0.00004 0.00003 -0.00001 2.84368 R5 2.01263 0.00000 0.00001 0.00000 0.00000 2.01264 R6 2.53595 0.00000 -0.00002 0.00002 0.00000 2.53595 R7 2.01082 0.00000 -0.00002 0.00001 -0.00001 2.01081 R8 2.88861 -0.00001 0.00002 0.00001 0.00004 2.88865 R9 2.10081 -0.00001 -0.00014 0.00005 -0.00009 2.10071 R10 2.84814 0.00001 0.00003 0.00001 0.00004 2.84818 R11 2.28178 0.00001 -0.00001 0.00000 -0.00001 2.28177 R12 2.59544 -0.00001 0.00001 -0.00002 -0.00001 2.59543 R13 2.74938 0.00000 -0.00001 -0.00002 -0.00004 2.74934 R14 2.27806 -0.00001 0.00003 -0.00001 0.00002 2.27808 R15 2.60167 -0.00002 -0.00006 0.00001 -0.00004 2.60163 R16 2.74706 0.00000 0.00002 -0.00003 -0.00001 2.74705 R17 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06899 R18 2.06968 0.00000 0.00000 0.00000 -0.00001 2.06967 R19 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R20 2.06893 -0.00001 -0.00005 -0.00003 -0.00008 2.06885 R21 2.06955 0.00000 0.00002 0.00000 0.00002 2.06957 R22 2.06867 0.00000 0.00001 0.00000 0.00002 2.06869 A1 1.98935 0.00000 0.00006 -0.00005 0.00001 1.98936 A2 1.96286 -0.00001 -0.00007 0.00002 -0.00005 1.96281 A3 1.88865 0.00000 0.00008 -0.00005 0.00003 1.88868 A4 1.49268 -0.00001 0.00000 0.00000 0.00000 1.49268 A5 2.05799 0.00000 0.00001 0.00005 0.00006 2.05805 A6 2.05075 0.00002 -0.00010 0.00004 -0.00006 2.05069 A7 2.23437 0.00000 0.00000 0.00001 0.00001 2.23438 A8 1.64952 0.00000 0.00003 -0.00001 0.00002 1.64954 A9 2.39923 0.00000 -0.00002 0.00000 -0.00003 2.39920 A10 2.39379 0.00000 0.00006 -0.00002 0.00004 2.39384 A11 1.64816 0.00000 -0.00001 0.00000 -0.00001 1.64815 A12 2.24120 0.00000 -0.00005 0.00002 -0.00004 2.24117 A13 1.49277 0.00000 -0.00002 0.00001 -0.00001 1.49276 A14 1.96571 0.00000 0.00006 -0.00002 0.00004 1.96575 A15 2.04240 -0.00001 0.00000 0.00002 0.00002 2.04243 A16 2.00193 0.00000 0.00013 -0.00004 0.00009 2.00202 A17 2.00253 0.00000 -0.00015 -0.00001 -0.00016 2.00237 A18 1.92670 0.00000 -0.00001 0.00003 0.00002 1.92672 A19 2.23479 -0.00001 -0.00005 0.00000 -0.00006 2.23473 A20 1.90933 0.00001 0.00006 0.00003 0.00009 1.90942 A21 2.13751 0.00000 0.00000 -0.00002 -0.00002 2.13749 A22 2.03337 0.00000 -0.00010 -0.00009 -0.00019 2.03318 A23 2.27270 -0.00001 -0.00003 0.00003 0.00000 2.27271 A24 1.87288 -0.00001 0.00003 -0.00001 0.00002 1.87290 A25 2.13706 0.00001 0.00000 -0.00002 -0.00002 2.13704 A26 2.03826 0.00001 0.00003 -0.00005 -0.00003 2.03823 A27 1.92541 0.00000 -0.00009 -0.00004 -0.00013 1.92528 A28 1.89334 0.00000 0.00015 0.00002 0.00016 1.89350 A29 1.79261 0.00000 -0.00006 -0.00001 -0.00007 1.79254 A30 1.93515 0.00000 -0.00002 0.00001 -0.00002 1.93514 A31 1.95770 0.00000 0.00000 0.00002 0.00002 1.95772 A32 1.95378 0.00000 0.00002 0.00001 0.00003 1.95381 A33 1.92600 -0.00001 -0.00041 -0.00014 -0.00054 1.92546 A34 1.89439 0.00001 0.00061 0.00012 0.00073 1.89512 A35 1.79014 0.00000 -0.00016 -0.00006 -0.00023 1.78991 A36 1.93476 0.00000 -0.00001 0.00000 0.00000 1.93475 A37 1.95830 0.00000 0.00000 0.00006 0.00006 1.95836 A38 1.95433 0.00000 -0.00003 0.00001 -0.00002 1.95431 D1 1.19330 0.00001 -0.00041 0.00013 -0.00028 1.19302 D2 -1.95878 0.00000 0.00008 -0.00001 0.00007 -1.95871 D3 -3.12426 0.00000 -0.00049 0.00015 -0.00034 -3.12459 D4 0.00685 0.00000 0.00000 0.00002 0.00002 0.00687 D5 -1.04976 0.00001 -0.00060 0.00021 -0.00039 -1.05016 D6 2.08134 0.00001 -0.00011 0.00007 -0.00004 2.08130 D7 1.98591 0.00000 0.00005 -0.00006 -0.00001 1.98590 D8 -0.02004 0.00000 -0.00009 -0.00002 -0.00011 -0.02015 D9 -2.28056 0.00000 -0.00013 -0.00006 -0.00020 -2.28075 D10 -0.00601 0.00000 0.00000 -0.00002 -0.00002 -0.00603 D11 -2.01196 0.00000 -0.00014 0.00003 -0.00011 -2.01207 D12 2.01070 0.00000 -0.00019 -0.00001 -0.00020 2.01050 D13 -2.08735 0.00000 0.00001 -0.00008 -0.00007 -2.08742 D14 2.18989 0.00000 -0.00013 -0.00004 -0.00017 2.18972 D15 -0.07063 0.00000 -0.00018 -0.00008 -0.00026 -0.07089 D16 1.23501 0.00000 -0.00098 -0.00017 -0.00115 1.23386 D17 -1.84726 0.00000 -0.00114 -0.00017 -0.00130 -1.84857 D18 -2.75854 0.00000 -0.00081 -0.00024 -0.00106 -2.75960 D19 0.44237 0.00000 -0.00097 -0.00024 -0.00121 0.44116 D20 -1.01060 0.00000 -0.00087 -0.00019 -0.00106 -1.01165 D21 2.19032 0.00000 -0.00103 -0.00019 -0.00121 2.18911 D22 -3.14136 0.00000 0.00056 -0.00016 0.00041 -3.14096 D23 -0.00708 0.00000 0.00000 -0.00002 -0.00002 -0.00710 D24 -0.01199 -0.00001 0.00113 -0.00032 0.00082 -0.01117 D25 3.12229 0.00000 0.00057 -0.00017 0.00039 3.12268 D26 0.00684 0.00000 0.00000 0.00002 0.00002 0.00686 D27 1.97698 0.00000 0.00007 0.00000 0.00007 1.97705 D28 -2.04841 0.00000 0.00003 -0.00001 0.00002 -2.04838 D29 -3.14109 0.00000 -0.00049 0.00014 -0.00035 -3.14144 D30 -1.17095 0.00001 -0.00042 0.00012 -0.00030 -1.17125 D31 1.08684 0.00001 -0.00046 0.00012 -0.00034 1.08650 D32 -1.09322 0.00000 0.00109 0.00077 0.00185 -1.09136 D33 2.08376 0.00000 0.00103 0.00075 0.00177 2.08553 D34 0.61666 0.00000 0.00097 0.00079 0.00176 0.61842 D35 -2.48955 0.00000 0.00091 0.00077 0.00168 -2.48787 D36 2.91115 0.00000 0.00101 0.00075 0.00176 2.91291 D37 -0.19506 0.00000 0.00095 0.00073 0.00168 -0.19338 D38 -3.12863 0.00000 -0.00023 0.00004 -0.00019 -3.12882 D39 0.06834 0.00000 -0.00037 0.00004 -0.00033 0.06800 D40 -0.85126 -0.00001 -0.00823 -0.00200 -0.01024 -0.86149 D41 1.27210 -0.00001 -0.00810 -0.00201 -0.01011 1.26200 D42 -2.94061 -0.00001 -0.00796 -0.00197 -0.00993 -2.95054 D43 -3.09215 0.00000 -0.00037 -0.00001 -0.00038 -3.09253 D44 0.08145 0.00000 -0.00042 -0.00003 -0.00045 0.08100 D45 -0.84078 0.00000 -0.00182 -0.00035 -0.00217 -0.84295 D46 1.28203 0.00000 -0.00181 -0.00035 -0.00217 1.27986 D47 -2.93053 0.00000 -0.00175 -0.00035 -0.00210 -2.93263 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.021171 0.001800 NO RMS Displacement 0.003969 0.001200 NO Predicted change in Energy=-3.224779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006245 0.835216 0.584477 2 1 0 1.370505 1.170260 1.581004 3 6 0 1.494346 1.698626 -0.577532 4 1 0 2.486344 1.792393 -0.953648 5 6 0 0.278330 2.189650 -0.862267 6 1 0 -0.145085 2.864083 -1.568044 7 6 0 -0.427827 1.404688 0.243091 8 1 0 -0.846088 2.029315 1.062033 9 6 0 1.203757 -0.653430 0.487638 10 8 0 0.604536 -1.523146 1.072858 11 8 0 2.262454 -0.919950 -0.345715 12 6 0 -1.458225 0.418335 -0.243753 13 8 0 -1.469531 -0.271202 -1.232517 14 8 0 -2.502838 0.441218 0.652699 15 6 0 -3.593472 -0.489116 0.411510 16 1 0 -3.912176 -0.438080 -0.634697 17 1 0 -3.252238 -1.498037 0.666759 18 1 0 -4.369087 -0.133843 1.097378 19 6 0 2.580070 -2.323003 -0.563102 20 1 0 2.644021 -2.851025 0.393798 21 1 0 1.804319 -2.761905 -1.199476 22 1 0 3.547506 -2.271769 -1.072829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112657 0.000000 3 C 1.527738 2.225710 0.000000 4 H 2.339382 2.838416 1.065042 0.000000 5 C 2.111261 2.863840 1.341967 2.245327 0.000000 6 H 3.174146 3.883625 2.242128 2.906960 1.064076 7 C 1.580318 2.253656 2.110586 3.174098 1.528608 8 H 2.255010 2.433226 2.876658 3.901821 2.234492 9 C 1.504811 2.132862 2.598306 3.115186 3.280512 10 O 2.441671 2.845937 3.727649 4.317491 4.199521 11 O 2.350304 2.979396 2.738735 2.788641 3.724673 12 C 2.633129 3.449180 3.235465 4.236934 2.556509 13 O 3.264214 4.249649 3.618535 4.470474 3.041035 14 O 3.531792 4.049202 4.367153 5.412760 3.617601 15 C 4.789694 5.363050 5.625861 6.635744 4.877411 16 H 5.224800 5.950026 5.813714 6.783642 4.951474 17 H 4.856493 5.415294 5.856363 6.810579 5.329341 18 H 5.486013 5.905717 6.367348 7.410401 5.553136 19 C 3.710554 4.273538 4.165634 4.134948 5.074599 20 H 4.038198 4.382013 4.792135 4.837541 5.708117 21 H 4.093738 4.835410 4.514337 4.611640 5.192326 22 H 4.342583 4.861042 4.497201 4.202104 5.534989 6 7 8 9 10 6 H 0.000000 7 C 2.343072 0.000000 8 H 2.847024 1.111650 0.000000 9 C 4.291630 2.637749 3.424750 0.000000 10 O 5.175333 3.213487 3.837239 1.207458 0.000000 11 O 4.648573 3.603922 4.510317 1.373445 2.263822 12 C 3.075673 1.507192 2.162185 2.961378 3.123747 13 O 3.420050 2.463975 3.308477 3.201796 3.344230 14 O 4.044870 2.324161 2.331186 3.868378 3.700140 15 C 5.201340 3.692717 3.783357 4.800645 4.373771 16 H 5.095723 4.038192 4.285770 5.242021 4.949121 17 H 5.803175 4.072175 4.288125 4.538870 3.878177 18 H 5.825310 4.316296 4.134250 5.630128 5.164077 19 C 5.944934 4.857271 5.772547 2.405363 2.686796 20 H 6.655103 5.250720 6.036979 2.629181 2.526635 21 H 5.965547 4.942062 5.924092 2.766351 2.852632 22 H 6.344874 5.572365 6.508504 3.247651 3.718263 11 12 13 14 15 11 O 0.000000 12 C 3.955358 0.000000 13 O 3.890373 1.205506 0.000000 14 O 5.055455 1.376723 2.264797 0.000000 15 C 5.920378 2.410833 2.694705 1.453676 0.000000 16 H 6.200143 2.628338 2.520269 2.101615 1.094863 17 H 5.636588 2.778489 2.879310 2.079064 1.095224 18 H 6.832117 3.252177 3.722191 2.002828 1.094629 19 C 1.454886 4.891293 4.588821 5.912279 6.513496 20 H 2.102742 5.284280 5.120713 6.115231 6.669726 21 H 2.081248 4.655269 4.113731 5.678217 6.074289 22 H 2.001865 5.742940 5.403557 6.851599 7.508307 16 17 18 19 20 16 H 0.000000 17 H 1.803556 0.000000 18 H 1.816978 1.814886 0.000000 19 C 6.760719 6.017387 7.472644 0.000000 20 H 7.061433 6.055655 7.553926 1.094786 0.000000 21 H 6.196568 5.536151 7.091769 1.095170 1.803210 22 H 7.694234 7.061257 8.482510 1.094704 1.817366 21 22 21 H 0.000000 22 H 1.815206 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 0.742564 0.963534 0.841680 2 1 0 0.939481 1.202725 1.910332 3 6 0 1.074012 2.102664 -0.120874 4 1 0 2.033021 2.494238 -0.368434 5 6 0 -0.204197 2.328039 -0.461850 6 1 0 -0.735436 2.990370 -1.103226 7 6 0 -0.762019 1.221091 0.432656 8 1 0 -1.381312 1.579128 1.283569 9 6 0 1.318933 -0.395569 0.549976 10 8 0 0.921902 -1.469852 0.932387 11 8 0 2.465740 -0.255008 -0.192606 12 6 0 -1.470901 0.113086 -0.303170 13 8 0 -1.237633 -0.381469 -1.377528 14 8 0 -2.546445 -0.267650 0.467293 15 6 0 -3.344725 -1.378135 -0.025397 16 1 0 -3.592590 -1.228941 -1.081347 17 1 0 -2.776325 -2.303722 0.115052 18 1 0 -4.230869 -1.340905 0.616144 19 6 0 3.144512 -1.483051 -0.577152 20 1 0 3.274336 -2.134273 0.293257 21 1 0 2.552180 -1.981298 -1.351935 22 1 0 4.099926 -1.115431 -0.964988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165279 0.6932255 0.5477685 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 427.1584542870 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 -0.000040 -0.000040 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124679756 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 -0.000037809 -0.000038904 -0.000022669 2 1 0.000000543 0.000005059 0.000011134 3 6 0.000019185 0.000047078 0.000035216 4 1 -0.000005240 -0.000022805 -0.000021152 5 6 -0.000020362 -0.000048651 -0.000021462 6 1 0.000006046 0.000026026 0.000017109 7 6 0.000019215 0.000029681 -0.000012817 8 1 -0.000004961 0.000007002 0.000009060 9 6 0.000033325 0.000029570 -0.000007921 10 8 -0.000013422 -0.000014686 0.000009589 11 8 -0.000001125 0.000010404 0.000009857 12 6 -0.000007588 -0.000029986 -0.000011341 13 8 0.000006364 0.000010259 0.000013593 14 8 0.000014574 0.000012446 -0.000003771 15 6 -0.000008412 -0.000008459 -0.000006285 16 1 0.000000832 0.000001241 0.000002868 17 1 -0.000001637 0.000001350 0.000001790 18 1 -0.000001423 -0.000001237 0.000003025 19 6 -0.000004162 -0.000017883 0.000003049 20 1 0.000000437 0.000004145 -0.000002727 21 1 0.000002611 -0.000002961 0.000001238 22 1 0.000003007 0.000001312 -0.000007383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048651 RMS 0.000017167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021887 RMS 0.000006344 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.89D-07 DEPred=-3.22D-08 R= 5.85D+00 Trust test= 5.85D+00 RLast= 1.87D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00046 0.00167 0.00803 0.00974 Eigenvalues --- 0.01139 0.01951 0.02005 0.02474 0.03501 Eigenvalues --- 0.03544 0.03861 0.03995 0.04952 0.06368 Eigenvalues --- 0.07131 0.07724 0.09061 0.10238 0.10283 Eigenvalues --- 0.10887 0.10931 0.11025 0.15436 0.15963 Eigenvalues --- 0.15976 0.16001 0.16008 0.16013 0.16036 Eigenvalues --- 0.16114 0.19992 0.24152 0.24558 0.24978 Eigenvalues --- 0.25041 0.25047 0.25251 0.26763 0.27254 Eigenvalues --- 0.30196 0.30455 0.32292 0.33029 0.34192 Eigenvalues --- 0.34230 0.34241 0.34245 0.34270 0.34501 Eigenvalues --- 0.35469 0.37617 0.37914 0.38004 0.40761 Eigenvalues --- 0.49040 0.50723 0.54188 1.01586 1.03486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.04264320D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.86720 -2.78225 -0.40124 1.67030 -0.35402 Iteration 1 RMS(Cart)= 0.00506267 RMS(Int)= 0.00003474 Iteration 2 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10262 0.00001 0.00007 -0.00001 0.00006 2.10268 R2 2.88701 0.00001 0.00005 -0.00007 -0.00001 2.88699 R3 2.98637 0.00000 0.00001 -0.00005 -0.00003 2.98634 R4 2.84368 -0.00001 -0.00003 -0.00003 -0.00007 2.84361 R5 2.01264 0.00000 0.00002 -0.00002 0.00000 2.01264 R6 2.53595 0.00000 0.00002 -0.00002 -0.00001 2.53595 R7 2.01081 0.00000 0.00001 -0.00001 0.00000 2.01081 R8 2.88865 -0.00001 0.00002 -0.00006 -0.00004 2.88861 R9 2.10071 0.00001 -0.00007 0.00004 -0.00003 2.10068 R10 2.84818 0.00001 0.00013 -0.00007 0.00006 2.84824 R11 2.28177 0.00002 0.00001 0.00000 0.00002 2.28178 R12 2.59543 0.00000 0.00000 0.00001 0.00001 2.59545 R13 2.74934 0.00002 -0.00003 0.00007 0.00004 2.74938 R14 2.27808 -0.00002 -0.00001 -0.00001 -0.00001 2.27806 R15 2.60163 0.00000 -0.00011 0.00007 -0.00004 2.60159 R16 2.74705 0.00001 0.00001 0.00003 0.00005 2.74710 R17 2.06899 0.00000 -0.00004 0.00001 -0.00003 2.06896 R18 2.06967 0.00000 -0.00002 0.00001 -0.00001 2.06967 R19 2.06855 0.00000 0.00001 0.00001 0.00001 2.06856 R20 2.06885 0.00000 -0.00012 -0.00001 -0.00012 2.06872 R21 2.06957 0.00000 0.00000 0.00001 0.00002 2.06959 R22 2.06869 0.00001 0.00005 0.00000 0.00005 2.06874 A1 1.98936 0.00000 -0.00004 -0.00005 -0.00009 1.98926 A2 1.96281 0.00000 -0.00020 0.00005 -0.00015 1.96266 A3 1.88868 -0.00001 -0.00006 -0.00001 -0.00007 1.88861 A4 1.49268 0.00000 -0.00001 0.00001 0.00000 1.49267 A5 2.05805 0.00000 0.00005 0.00003 0.00009 2.05814 A6 2.05069 0.00002 0.00027 -0.00003 0.00024 2.05093 A7 2.23438 0.00000 0.00003 0.00000 0.00003 2.23441 A8 1.64954 0.00000 0.00000 -0.00001 -0.00001 1.64954 A9 2.39920 0.00000 -0.00004 0.00001 -0.00002 2.39918 A10 2.39384 0.00000 0.00004 -0.00003 0.00001 2.39385 A11 1.64815 0.00000 -0.00001 0.00001 0.00000 1.64815 A12 2.24117 0.00000 -0.00003 0.00002 0.00000 2.24116 A13 1.49276 0.00001 0.00002 -0.00001 0.00001 1.49277 A14 1.96575 0.00000 0.00008 0.00002 0.00009 1.96585 A15 2.04243 -0.00001 -0.00018 0.00004 -0.00014 2.04229 A16 2.00202 0.00000 0.00015 -0.00007 0.00009 2.00211 A17 2.00237 0.00000 -0.00012 0.00001 -0.00011 2.00227 A18 1.92672 0.00000 0.00005 0.00000 0.00005 1.92677 A19 2.23473 -0.00001 0.00000 -0.00005 -0.00005 2.23468 A20 1.90942 0.00001 0.00009 0.00002 0.00011 1.90953 A21 2.13749 0.00000 -0.00007 0.00002 -0.00005 2.13744 A22 2.03318 0.00000 -0.00024 0.00003 -0.00020 2.03297 A23 2.27271 0.00000 -0.00006 0.00005 -0.00001 2.27270 A24 1.87290 -0.00001 -0.00002 -0.00002 -0.00004 1.87286 A25 2.13704 0.00001 0.00008 -0.00003 0.00005 2.13709 A26 2.03823 0.00001 0.00000 0.00002 0.00001 2.03825 A27 1.92528 0.00000 -0.00019 0.00003 -0.00017 1.92511 A28 1.89350 0.00000 0.00019 0.00004 0.00023 1.89373 A29 1.79254 0.00000 -0.00010 0.00002 -0.00008 1.79247 A30 1.93514 0.00000 0.00002 -0.00002 0.00000 1.93514 A31 1.95772 0.00000 0.00006 -0.00003 0.00003 1.95775 A32 1.95381 0.00000 0.00002 -0.00003 -0.00002 1.95380 A33 1.92546 0.00000 -0.00068 -0.00004 -0.00072 1.92474 A34 1.89512 0.00001 0.00092 0.00009 0.00101 1.89613 A35 1.78991 0.00000 -0.00031 0.00000 -0.00031 1.78961 A36 1.93475 0.00000 0.00000 -0.00002 -0.00002 1.93474 A37 1.95836 0.00000 0.00010 0.00001 0.00011 1.95847 A38 1.95431 0.00000 -0.00004 -0.00003 -0.00007 1.95424 D1 1.19302 0.00001 0.00040 0.00013 0.00053 1.19355 D2 -1.95871 0.00000 0.00035 -0.00006 0.00029 -1.95842 D3 -3.12459 0.00000 0.00017 0.00018 0.00035 -3.12424 D4 0.00687 0.00000 0.00012 -0.00001 0.00012 0.00698 D5 -1.05016 0.00002 0.00048 0.00016 0.00064 -1.04951 D6 2.08130 0.00001 0.00043 -0.00003 0.00040 2.08171 D7 1.98590 0.00000 -0.00018 -0.00004 -0.00022 1.98568 D8 -0.02015 0.00000 -0.00036 0.00003 -0.00033 -0.02047 D9 -2.28075 0.00000 -0.00033 -0.00003 -0.00036 -2.28111 D10 -0.00603 0.00000 -0.00011 0.00001 -0.00010 -0.00613 D11 -2.01207 0.00000 -0.00029 0.00008 -0.00021 -2.01229 D12 2.01050 0.00001 -0.00026 0.00002 -0.00024 2.01026 D13 -2.08742 0.00000 -0.00022 -0.00003 -0.00025 -2.08767 D14 2.18972 0.00000 -0.00040 0.00004 -0.00036 2.18936 D15 -0.07089 0.00000 -0.00037 -0.00002 -0.00039 -0.07128 D16 1.23386 0.00000 0.00005 -0.00058 -0.00053 1.23332 D17 -1.84857 0.00000 -0.00016 -0.00052 -0.00069 -1.84926 D18 -2.75960 0.00000 -0.00002 -0.00064 -0.00066 -2.76026 D19 0.44116 0.00000 -0.00023 -0.00058 -0.00081 0.44035 D20 -1.01165 0.00000 0.00016 -0.00062 -0.00046 -1.01212 D21 2.18911 0.00000 -0.00005 -0.00056 -0.00062 2.18849 D22 -3.14096 -0.00001 -0.00017 -0.00025 -0.00043 -3.14138 D23 -0.00710 0.00000 -0.00013 0.00001 -0.00012 -0.00722 D24 -0.01117 -0.00001 -0.00023 -0.00048 -0.00070 -0.01188 D25 3.12268 0.00000 -0.00018 -0.00022 -0.00040 3.12229 D26 0.00686 0.00000 0.00012 -0.00001 0.00012 0.00698 D27 1.97705 0.00000 0.00023 0.00000 0.00023 1.97729 D28 -2.04838 0.00000 0.00034 -0.00005 0.00028 -2.04810 D29 -3.14144 0.00000 0.00016 0.00022 0.00038 -3.14106 D30 -1.17125 0.00001 0.00027 0.00022 0.00050 -1.17075 D31 1.08650 0.00001 0.00038 0.00017 0.00055 1.08705 D32 -1.09136 0.00000 0.00166 0.00050 0.00215 -1.08921 D33 2.08553 0.00000 0.00154 0.00054 0.00208 2.08761 D34 0.61842 0.00000 0.00152 0.00051 0.00203 0.62045 D35 -2.48787 0.00000 0.00140 0.00056 0.00196 -2.48591 D36 2.91291 0.00000 0.00167 0.00043 0.00210 2.91501 D37 -0.19338 0.00000 0.00155 0.00048 0.00203 -0.19135 D38 -3.12882 0.00000 -0.00055 0.00007 -0.00048 -3.12930 D39 0.06800 0.00000 -0.00075 0.00012 -0.00063 0.06738 D40 -0.86149 0.00000 -0.01268 -0.00121 -0.01389 -0.87538 D41 1.26200 0.00000 -0.01251 -0.00121 -0.01372 1.24828 D42 -2.95054 -0.00001 -0.01231 -0.00120 -0.01351 -2.96404 D43 -3.09253 0.00000 -0.00031 -0.00002 -0.00034 -3.09287 D44 0.08100 0.00000 -0.00042 0.00002 -0.00040 0.08060 D45 -0.84295 0.00000 -0.00287 -0.00017 -0.00304 -0.84599 D46 1.27986 0.00000 -0.00284 -0.00015 -0.00299 1.27686 D47 -2.93263 0.00000 -0.00279 -0.00016 -0.00295 -2.93558 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.028791 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-3.020396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006342 0.834840 0.584994 2 1 0 1.370516 1.169896 1.581582 3 6 0 1.494269 1.698584 -0.576831 4 1 0 2.486178 1.792375 -0.953175 5 6 0 0.278194 2.189612 -0.861297 6 1 0 -0.145299 2.864441 -1.566645 7 6 0 -0.427808 1.404182 0.243798 8 1 0 -0.846294 2.028391 1.062919 9 6 0 1.204342 -0.653701 0.488090 10 8 0 0.605710 -1.523586 1.073679 11 8 0 2.262562 -0.920014 -0.345949 12 6 0 -1.457871 0.417670 -0.243534 13 8 0 -1.467956 -0.272906 -1.231578 14 8 0 -2.503720 0.441857 0.651407 15 6 0 -3.594583 -0.488035 0.409409 16 1 0 -3.913715 -0.435281 -0.636564 17 1 0 -3.253537 -1.497448 0.662945 18 1 0 -4.369784 -0.133605 1.096191 19 6 0 2.580608 -2.323087 -0.562718 20 1 0 2.659257 -2.846732 0.395418 21 1 0 1.797645 -2.767166 -1.186559 22 1 0 3.540810 -2.271008 -1.085915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112688 0.000000 3 C 1.527731 2.225662 0.000000 4 H 2.339391 2.838517 1.065043 0.000000 5 C 2.111247 2.863677 1.341964 2.245314 0.000000 6 H 3.174132 3.883364 2.242129 2.906948 1.064076 7 C 1.580301 2.253559 2.110565 3.174076 1.528585 8 H 2.255047 2.433161 2.876766 3.902014 2.234518 9 C 1.504775 2.132802 2.598337 3.115066 3.280705 10 O 2.441617 2.845653 3.727747 4.317394 4.199909 11 O 2.350373 2.979739 2.738729 2.788509 3.724658 12 C 2.633027 3.449154 3.235267 4.236618 2.556429 13 O 3.263308 4.248820 3.618044 4.469683 3.041404 14 O 3.532617 4.050305 4.367132 5.412732 3.616900 15 C 4.790547 5.364227 5.625867 6.635703 4.876770 16 H 5.226124 5.951459 5.814055 6.783902 4.951026 17 H 4.857182 5.416686 5.856050 6.810221 5.328306 18 H 5.486524 5.906417 6.367341 7.410366 5.552729 19 C 3.710533 4.273555 4.165834 4.135021 5.074910 20 H 4.040054 4.381910 4.791906 4.834249 5.710828 21 H 4.091333 4.831718 4.517380 4.617137 5.194629 22 H 4.343012 4.864723 4.495014 4.200112 5.531026 6 7 8 9 10 6 H 0.000000 7 C 2.343048 0.000000 8 H 2.846925 1.111633 0.000000 9 C 4.291945 2.637892 3.424786 0.000000 10 O 5.175917 3.213827 3.837314 1.207467 0.000000 11 O 4.648655 3.603856 4.510320 1.373452 2.263802 12 C 3.075737 1.507225 2.162237 2.961501 3.124402 13 O 3.421205 2.463994 3.308648 3.200537 3.343426 14 O 4.043615 2.324139 2.330986 3.869967 3.702679 15 C 5.200139 3.692746 3.783196 4.802428 4.376765 16 H 5.094524 4.038590 4.285673 5.244718 4.953235 17 H 5.801577 4.071841 4.287930 4.540394 3.881130 18 H 5.824539 4.316311 4.134044 5.631268 5.166052 19 C 5.945494 4.857321 5.772497 2.405234 2.686488 20 H 6.658283 5.255780 6.041628 2.633391 2.535312 21 H 5.969464 4.939504 5.920130 2.761012 2.841808 22 H 6.339664 5.570016 6.507611 3.248423 3.719851 11 12 13 14 15 11 O 0.000000 12 C 3.954934 0.000000 13 O 3.888425 1.205499 0.000000 14 O 5.056368 1.376701 2.264801 0.000000 15 C 5.921428 2.410845 2.694747 1.453700 0.000000 16 H 6.202081 2.629290 2.522329 2.101506 1.094846 17 H 5.637255 2.777373 2.876981 2.079246 1.095220 18 H 6.832731 3.252385 3.722703 2.002794 1.094636 19 C 1.454907 4.891108 4.587100 5.913494 6.515015 20 H 2.102197 5.292950 5.128896 6.126718 6.683873 21 H 2.082004 4.650899 4.109441 5.672538 6.067756 22 H 2.001662 5.738066 5.394568 6.849399 7.505252 16 17 18 19 20 16 H 0.000000 17 H 1.803540 0.000000 18 H 1.816989 1.814876 0.000000 19 C 6.763541 6.018404 7.473537 0.000000 20 H 7.077008 6.070690 7.567004 1.094721 0.000000 21 H 6.193530 5.526960 7.084050 1.095178 1.803152 22 H 7.690367 7.058333 8.479833 1.094730 1.817399 21 22 21 H 0.000000 22 H 1.815193 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 0.742529 0.963852 0.841338 2 1 0 0.939589 1.203615 1.909868 3 6 0 1.073195 2.102810 -0.121676 4 1 0 2.031974 2.494513 -0.369925 5 6 0 -0.205232 2.327668 -0.462165 6 1 0 -0.736998 2.989839 -1.103266 7 6 0 -0.762277 1.220687 0.432747 8 1 0 -1.381545 1.578537 1.283733 9 6 0 1.319575 -0.395042 0.550180 10 8 0 0.923473 -1.469300 0.933649 11 8 0 2.465684 -0.254403 -0.193478 12 6 0 -1.470710 0.112156 -0.302787 13 8 0 -1.236227 -0.383717 -1.376265 14 8 0 -2.547381 -0.267222 0.466729 15 6 0 -3.345821 -1.377637 -0.025934 16 1 0 -3.594870 -1.227538 -1.081459 17 1 0 -2.777113 -2.303249 0.113059 18 1 0 -4.231250 -1.341137 0.616647 19 6 0 3.145006 -1.482509 -0.576926 20 1 0 3.288186 -2.125746 0.297236 21 1 0 2.546076 -1.990084 -1.340515 22 1 0 4.093971 -1.113533 -0.979117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169445 0.6930363 0.5476836 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 427.1533576783 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000044 -0.000110 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124857718 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000014966 -0.000012508 -0.000002674 2 1 0.000001908 0.000002069 0.000005996 3 6 0.000024326 0.000037878 0.000020273 4 1 -0.000002907 -0.000016991 -0.000014223 5 6 -0.000020739 -0.000026640 -0.000021902 6 1 0.000005897 0.000019378 0.000010904 7 6 0.000002810 -0.000005422 -0.000014547 8 1 -0.000005767 0.000010400 0.000011191 9 6 0.000014023 0.000001066 -0.000002162 10 8 -0.000003473 -0.000005713 0.000002489 11 8 -0.000002077 0.000000078 0.000003464 12 6 0.000010159 -0.000013043 -0.000016648 13 8 -0.000003227 0.000005669 0.000011197 14 8 -0.000009514 -0.000000186 0.000006173 15 6 0.000003542 0.000001383 -0.000004172 16 1 0.000001208 0.000001040 0.000001822 17 1 0.000000154 0.000001149 0.000001629 18 1 -0.000000046 -0.000000532 0.000000914 19 6 0.000001220 -0.000005759 0.000002773 20 1 -0.000001521 0.000003945 -0.000001286 21 1 -0.000000034 0.000001195 0.000000471 22 1 -0.000000977 0.000001544 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037878 RMS 0.000010490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016257 RMS 0.000003957 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.78D-07 DEPred=-3.02D-08 R= 5.89D+00 Trust test= 5.89D+00 RLast= 2.50D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00046 0.00160 0.00740 0.00974 Eigenvalues --- 0.01138 0.01844 0.02003 0.02093 0.03477 Eigenvalues --- 0.03536 0.03858 0.03983 0.04906 0.06362 Eigenvalues --- 0.07129 0.07720 0.08258 0.10242 0.10281 Eigenvalues --- 0.10889 0.10923 0.11025 0.15403 0.15964 Eigenvalues --- 0.15974 0.16001 0.16008 0.16014 0.16032 Eigenvalues --- 0.16144 0.19775 0.24119 0.24536 0.24900 Eigenvalues --- 0.25011 0.25048 0.25127 0.26782 0.26942 Eigenvalues --- 0.30232 0.30848 0.32332 0.32879 0.34195 Eigenvalues --- 0.34234 0.34241 0.34254 0.34273 0.34348 Eigenvalues --- 0.35778 0.37622 0.37917 0.38013 0.40347 Eigenvalues --- 0.48989 0.50765 0.54523 1.01384 1.02923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.25578677D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.56455 -0.52821 -1.21864 2.17343 -0.99112 Iteration 1 RMS(Cart)= 0.00147952 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10268 0.00001 0.00005 0.00000 0.00005 2.10273 R2 2.88699 0.00001 0.00000 0.00005 0.00005 2.88704 R3 2.98634 0.00000 -0.00003 0.00001 -0.00002 2.98632 R4 2.84361 0.00000 -0.00003 0.00002 -0.00001 2.84360 R5 2.01264 0.00000 0.00000 0.00001 0.00000 2.01264 R6 2.53595 0.00001 0.00000 0.00003 0.00003 2.53597 R7 2.01081 0.00000 0.00001 0.00000 0.00001 2.01082 R8 2.88861 0.00000 -0.00006 0.00005 0.00000 2.88860 R9 2.10068 0.00002 0.00004 0.00001 0.00006 2.10074 R10 2.84824 0.00000 0.00002 -0.00001 0.00002 2.84826 R11 2.28178 0.00001 0.00001 0.00000 0.00001 2.28179 R12 2.59545 -0.00001 0.00000 0.00000 0.00000 2.59544 R13 2.74938 0.00000 0.00002 -0.00001 0.00001 2.74939 R14 2.27806 -0.00001 -0.00002 0.00000 -0.00002 2.27804 R15 2.60159 0.00001 -0.00001 0.00003 0.00002 2.60160 R16 2.74710 -0.00001 0.00001 -0.00002 -0.00001 2.74709 R17 2.06896 0.00000 -0.00002 0.00000 -0.00002 2.06894 R18 2.06967 0.00000 0.00000 0.00000 0.00000 2.06966 R19 2.06856 0.00000 0.00001 0.00000 0.00000 2.06857 R20 2.06872 0.00000 -0.00005 0.00000 -0.00005 2.06868 R21 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R22 2.06874 0.00000 0.00002 -0.00001 0.00001 2.06875 A1 1.98926 0.00000 -0.00009 0.00002 -0.00007 1.98919 A2 1.96266 0.00000 -0.00005 -0.00002 -0.00007 1.96259 A3 1.88861 0.00000 -0.00008 0.00002 -0.00006 1.88854 A4 1.49267 0.00000 -0.00001 0.00001 0.00000 1.49267 A5 2.05814 0.00000 0.00003 0.00004 0.00006 2.05820 A6 2.05093 0.00000 0.00023 -0.00007 0.00015 2.05108 A7 2.23441 0.00000 0.00001 0.00000 0.00001 2.23442 A8 1.64954 0.00000 -0.00002 0.00000 -0.00002 1.64952 A9 2.39918 0.00000 0.00000 0.00001 0.00000 2.39918 A10 2.39385 0.00000 -0.00002 -0.00002 -0.00004 2.39381 A11 1.64815 0.00000 0.00001 0.00000 0.00000 1.64815 A12 2.24116 0.00000 0.00002 0.00002 0.00004 2.24120 A13 1.49277 0.00000 0.00001 0.00000 0.00002 1.49279 A14 1.96585 0.00000 0.00004 -0.00002 0.00002 1.96587 A15 2.04229 0.00000 -0.00009 0.00001 -0.00008 2.04221 A16 2.00211 0.00000 -0.00002 0.00001 -0.00001 2.00210 A17 2.00227 0.00000 0.00001 0.00003 0.00004 2.00231 A18 1.92677 0.00000 0.00003 -0.00003 0.00000 1.92677 A19 2.23468 0.00000 0.00001 -0.00001 -0.00001 2.23468 A20 1.90953 0.00000 0.00003 0.00001 0.00004 1.90957 A21 2.13744 0.00000 -0.00004 0.00001 -0.00003 2.13741 A22 2.03297 0.00000 -0.00008 0.00000 -0.00008 2.03289 A23 2.27270 0.00001 0.00000 0.00004 0.00004 2.27274 A24 1.87286 -0.00001 -0.00004 0.00000 -0.00004 1.87282 A25 2.13709 0.00000 0.00004 -0.00003 0.00000 2.13709 A26 2.03825 0.00000 -0.00001 -0.00001 -0.00002 2.03822 A27 1.92511 0.00000 -0.00006 0.00000 -0.00006 1.92506 A28 1.89373 0.00000 0.00006 0.00000 0.00005 1.89378 A29 1.79247 0.00000 -0.00002 0.00000 -0.00002 1.79245 A30 1.93514 0.00000 0.00002 0.00000 0.00002 1.93516 A31 1.95775 0.00000 0.00002 0.00000 0.00002 1.95777 A32 1.95380 0.00000 -0.00002 0.00000 -0.00002 1.95378 A33 1.92474 0.00000 -0.00022 -0.00003 -0.00025 1.92449 A34 1.89613 0.00000 0.00028 0.00000 0.00028 1.89641 A35 1.78961 0.00000 -0.00010 0.00000 -0.00010 1.78951 A36 1.93474 0.00000 0.00000 0.00001 0.00001 1.93474 A37 1.95847 0.00000 0.00006 0.00001 0.00007 1.95854 A38 1.95424 0.00000 -0.00002 0.00001 -0.00001 1.95423 D1 1.19355 0.00000 0.00055 0.00009 0.00063 1.19418 D2 -1.95842 0.00000 0.00014 0.00002 0.00017 -1.95825 D3 -3.12424 0.00000 0.00048 0.00007 0.00055 -3.12369 D4 0.00698 0.00000 0.00007 0.00001 0.00008 0.00707 D5 -1.04951 0.00001 0.00074 0.00000 0.00074 -1.04877 D6 2.08171 0.00000 0.00033 -0.00006 0.00027 2.08198 D7 1.98568 0.00000 -0.00017 0.00001 -0.00015 1.98553 D8 -0.02047 0.00000 -0.00016 0.00000 -0.00015 -0.02063 D9 -2.28111 0.00000 -0.00016 0.00005 -0.00011 -2.28122 D10 -0.00613 0.00000 -0.00006 -0.00001 -0.00007 -0.00620 D11 -2.01229 0.00000 -0.00005 -0.00002 -0.00007 -2.01236 D12 2.01026 0.00000 -0.00005 0.00003 -0.00003 2.01024 D13 -2.08767 0.00000 -0.00013 -0.00004 -0.00017 -2.08784 D14 2.18936 0.00000 -0.00012 -0.00005 -0.00018 2.18919 D15 -0.07128 0.00000 -0.00012 0.00000 -0.00013 -0.07140 D16 1.23332 0.00000 0.00031 -0.00028 0.00003 1.23335 D17 -1.84926 0.00000 0.00029 -0.00030 -0.00001 -1.84927 D18 -2.76026 0.00000 0.00012 -0.00020 -0.00008 -2.76033 D19 0.44035 0.00000 0.00010 -0.00022 -0.00012 0.44023 D20 -1.01212 0.00000 0.00027 -0.00021 0.00006 -1.01205 D21 2.18849 0.00000 0.00025 -0.00024 0.00002 2.18851 D22 -3.14138 -0.00001 -0.00054 -0.00013 -0.00067 3.14113 D23 -0.00722 0.00000 -0.00007 -0.00001 -0.00008 -0.00730 D24 -0.01188 -0.00001 -0.00101 -0.00020 -0.00121 -0.01309 D25 3.12229 0.00000 -0.00055 -0.00008 -0.00063 3.12166 D26 0.00698 0.00000 0.00007 0.00001 0.00008 0.00706 D27 1.97729 0.00000 0.00012 0.00000 0.00012 1.97740 D28 -2.04810 0.00000 0.00016 0.00000 0.00015 -2.04794 D29 -3.14106 0.00000 0.00048 0.00011 0.00059 -3.14047 D30 -1.17075 0.00000 0.00052 0.00010 0.00062 -1.17013 D31 1.08705 0.00001 0.00056 0.00010 0.00066 1.08771 D32 -1.08921 0.00000 0.00051 0.00008 0.00059 -1.08862 D33 2.08761 0.00000 0.00052 0.00004 0.00055 2.08817 D34 0.62045 0.00000 0.00049 0.00010 0.00059 0.62104 D35 -2.48591 0.00000 0.00050 0.00006 0.00056 -2.48536 D36 2.91501 0.00000 0.00051 0.00012 0.00062 2.91563 D37 -0.19135 0.00000 0.00051 0.00008 0.00059 -0.19077 D38 -3.12930 0.00000 -0.00020 0.00000 -0.00020 -3.12950 D39 0.06738 0.00000 -0.00022 -0.00002 -0.00024 0.06714 D40 -0.87538 0.00000 -0.00389 -0.00027 -0.00416 -0.87954 D41 1.24828 0.00000 -0.00385 -0.00028 -0.00413 1.24415 D42 -2.96404 0.00000 -0.00380 -0.00027 -0.00407 -2.96811 D43 -3.09287 0.00000 0.00000 -0.00002 -0.00002 -3.09289 D44 0.08060 0.00000 0.00001 -0.00006 -0.00005 0.08055 D45 -0.84599 0.00000 -0.00087 0.00000 -0.00087 -0.84686 D46 1.27686 0.00000 -0.00085 0.00001 -0.00084 1.27602 D47 -2.93558 0.00000 -0.00086 0.00001 -0.00085 -2.93643 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008600 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-1.126944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006288 0.834648 0.585019 2 1 0 1.370460 1.169664 1.581651 3 6 0 1.494211 1.698581 -0.576701 4 1 0 2.486035 1.792078 -0.953348 5 6 0 0.278129 2.189738 -0.860985 6 1 0 -0.145268 2.865097 -1.565891 7 6 0 -0.427854 1.404053 0.243937 8 1 0 -0.846385 2.028102 1.063199 9 6 0 1.204457 -0.653862 0.488079 10 8 0 0.605904 -1.523830 1.073638 11 8 0 2.262682 -0.920083 -0.345978 12 6 0 -1.457851 0.417539 -0.243555 13 8 0 -1.467675 -0.273293 -1.231410 14 8 0 -2.504005 0.442079 0.651032 15 6 0 -3.594900 -0.487721 0.408847 16 1 0 -3.914196 -0.434474 -0.637041 17 1 0 -3.253850 -1.497255 0.661886 18 1 0 -4.369965 -0.133573 1.095934 19 6 0 2.580919 -2.323159 -0.562475 20 1 0 2.663808 -2.845431 0.396023 21 1 0 1.795926 -2.768791 -1.182650 22 1 0 3.538994 -2.270831 -1.089546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112714 0.000000 3 C 1.527756 2.225657 0.000000 4 H 2.339422 2.838684 1.065044 0.000000 5 C 2.111258 2.863601 1.341979 2.245331 0.000000 6 H 3.174148 3.883162 2.242131 2.906945 1.064081 7 C 1.580292 2.253520 2.110576 3.174083 1.528583 8 H 2.255080 2.433128 2.876846 3.902203 2.234534 9 C 1.504769 2.132769 2.598403 3.114928 3.280871 10 O 2.441614 2.845617 3.727820 4.317269 4.200094 11 O 2.350396 2.979741 2.738828 2.788298 3.724871 12 C 2.632963 3.449118 3.235232 4.236437 2.556469 13 O 3.263041 4.248582 3.617969 4.469329 3.041639 14 O 3.532793 4.050545 4.367134 5.412673 3.616736 15 C 4.790681 5.364438 5.625857 6.635572 4.876639 16 H 5.226401 5.951760 5.814158 6.783844 4.950983 17 H 4.857207 5.416888 5.855899 6.809917 5.328033 18 H 5.486582 5.906507 6.367342 7.410291 5.552664 19 C 3.710519 4.273442 4.165996 4.134847 5.075252 20 H 4.040554 4.381718 4.791888 4.833105 5.711782 21 H 4.090593 4.830508 4.518364 4.618480 5.195592 22 H 4.343129 4.865679 4.494482 4.199345 5.530113 6 7 8 9 10 6 H 0.000000 7 C 2.343072 0.000000 8 H 2.846795 1.111663 0.000000 9 C 4.292275 2.638003 3.424857 0.000000 10 O 5.176298 3.213963 3.837378 1.207473 0.000000 11 O 4.649086 3.603969 4.510418 1.373450 2.263788 12 C 3.076035 1.507233 2.162270 2.961599 3.124579 13 O 3.422007 2.464014 3.308723 3.200276 3.343175 14 O 4.043440 2.324117 2.330891 3.870444 3.703367 15 C 5.200091 3.692720 3.783103 4.802885 4.377467 16 H 5.094581 4.038673 4.285622 5.245440 4.954233 17 H 5.801413 4.071673 4.287783 4.540708 3.881745 18 H 5.824552 4.316298 4.133948 5.631551 5.166486 19 C 5.946170 4.857482 5.772582 2.405175 2.686351 20 H 6.659591 5.257340 6.043004 2.634607 2.537865 21 H 5.971248 4.938925 5.919107 2.759365 2.838471 22 H 6.338647 5.569455 6.507433 3.248623 3.720268 11 12 13 14 15 11 O 0.000000 12 C 3.955007 0.000000 13 O 3.888173 1.205488 0.000000 14 O 5.056760 1.376709 2.264801 0.000000 15 C 5.921821 2.410830 2.694718 1.453696 0.000000 16 H 6.202770 2.629523 2.522840 2.101455 1.094837 17 H 5.637468 2.777026 2.876295 2.079279 1.095218 18 H 6.832986 3.252439 3.722813 2.002777 1.094638 19 C 1.454912 4.891298 4.586997 5.914017 6.515600 20 H 2.102007 5.295668 5.131626 6.130175 6.688077 21 H 2.082211 4.649909 4.108647 5.671110 6.066065 22 H 2.001596 5.736853 5.392311 6.848893 7.504472 16 17 18 19 20 16 H 0.000000 17 H 1.803544 0.000000 18 H 1.816994 1.814865 0.000000 19 C 6.764556 6.018780 7.473914 0.000000 20 H 7.081671 6.075108 7.570865 1.094696 0.000000 21 H 6.192917 5.524433 7.081986 1.095180 1.803137 22 H 7.689409 7.057525 8.479140 1.094737 1.817425 21 22 21 H 0.000000 22 H 1.815191 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 0.742455 0.963876 0.841167 2 1 0 0.939578 1.203744 1.909689 3 6 0 1.072868 2.102913 -0.121881 4 1 0 2.031599 2.494437 -0.370601 5 6 0 -0.205661 2.327685 -0.462102 6 1 0 -0.737620 2.990177 -1.102720 7 6 0 -0.762426 1.220544 0.432782 8 1 0 -1.381678 1.578244 1.283883 9 6 0 1.319780 -0.394916 0.550117 10 8 0 0.923921 -1.469225 0.933715 11 8 0 2.465799 -0.254155 -0.193650 12 6 0 -1.470722 0.111890 -0.302713 13 8 0 -1.235966 -0.384303 -1.375971 14 8 0 -2.547654 -0.267185 0.466604 15 6 0 -3.346057 -1.377631 -0.026036 16 1 0 -3.595493 -1.227270 -1.081422 17 1 0 -2.777170 -2.303198 0.112521 18 1 0 -4.231257 -1.341436 0.616882 19 6 0 3.145388 -1.482239 -0.576714 20 1 0 3.292417 -2.123083 0.298534 21 1 0 2.544638 -1.992561 -1.337037 22 1 0 4.092434 -1.112832 -0.983027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170671 0.6929643 0.5476321 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 427.1495793974 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000013 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.207124892106 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 0.000003249 0.000004096 -0.000001481 2 1 0.000000025 0.000000444 -0.000001940 3 6 -0.000004121 0.000008937 0.000007243 4 1 -0.000001466 -0.000004732 -0.000002153 5 6 -0.000000156 -0.000011233 -0.000000634 6 1 0.000002207 0.000003253 0.000003462 7 6 -0.000000422 -0.000006573 -0.000005274 8 1 -0.000001034 0.000001681 0.000000656 9 6 -0.000002996 -0.000001608 0.000001069 10 8 0.000001209 0.000001811 -0.000001048 11 8 -0.000000180 0.000001512 0.000000228 12 6 0.000013074 0.000004348 -0.000006986 13 8 -0.000003223 -0.000000296 0.000001762 14 8 -0.000007116 -0.000001429 0.000005545 15 6 0.000002436 0.000002381 0.000000244 16 1 -0.000000781 -0.000000517 -0.000000423 17 1 -0.000000246 -0.000000705 0.000000357 18 1 -0.000000688 -0.000000305 -0.000000350 19 6 0.000001688 0.000000295 -0.000000824 20 1 0.000000179 -0.000000449 0.000000322 21 1 -0.000000491 -0.000000698 -0.000000495 22 1 -0.000001147 -0.000000213 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013074 RMS 0.000003523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008341 RMS 0.000001593 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.44D-08 DEPred=-1.13D-08 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.78D-03 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00050 0.00161 0.00633 0.00974 Eigenvalues --- 0.01136 0.01276 0.01948 0.02002 0.03439 Eigenvalues --- 0.03531 0.03887 0.03962 0.04833 0.06156 Eigenvalues --- 0.07082 0.07682 0.08426 0.10243 0.10277 Eigenvalues --- 0.10862 0.10917 0.11003 0.15409 0.15920 Eigenvalues --- 0.15976 0.15992 0.16001 0.16007 0.16016 Eigenvalues --- 0.16198 0.19796 0.23983 0.24510 0.24809 Eigenvalues --- 0.24993 0.25041 0.25206 0.26771 0.26880 Eigenvalues --- 0.30341 0.31080 0.32253 0.32488 0.34196 Eigenvalues --- 0.34235 0.34241 0.34259 0.34263 0.34306 Eigenvalues --- 0.35924 0.37585 0.37927 0.38025 0.40260 Eigenvalues --- 0.48936 0.50827 0.54555 1.01274 1.02259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.63261942D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.18291 -0.13947 -0.26594 0.36541 -0.14290 Iteration 1 RMS(Cart)= 0.00007921 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10273 0.00000 0.00000 -0.00001 0.00000 2.10272 R2 2.88704 -0.00001 0.00001 -0.00002 -0.00001 2.88703 R3 2.98632 0.00000 -0.00001 0.00000 -0.00001 2.98631 R4 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R5 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R6 2.53597 -0.00001 0.00000 -0.00001 -0.00001 2.53597 R7 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R8 2.88860 0.00000 0.00000 -0.00001 -0.00002 2.88859 R9 2.10074 0.00000 0.00003 -0.00001 0.00002 2.10076 R10 2.84826 0.00000 -0.00001 -0.00001 -0.00002 2.84824 R11 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R12 2.59544 0.00000 0.00000 -0.00001 0.00000 2.59544 R13 2.74939 0.00000 0.00001 -0.00001 0.00001 2.74939 R14 2.27804 0.00000 -0.00001 0.00000 0.00000 2.27804 R15 2.60160 0.00001 0.00002 0.00001 0.00003 2.60163 R16 2.74709 0.00000 0.00000 -0.00001 -0.00001 2.74708 R17 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R18 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R19 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R20 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R21 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R22 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A1 1.98919 0.00000 -0.00001 -0.00001 -0.00002 1.98918 A2 1.96259 0.00000 0.00001 0.00000 0.00001 1.96260 A3 1.88854 0.00000 -0.00001 0.00001 0.00000 1.88854 A4 1.49267 0.00000 0.00000 0.00000 0.00000 1.49268 A5 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 A6 2.05108 0.00000 0.00001 -0.00001 0.00000 2.05108 A7 2.23442 0.00000 0.00000 -0.00001 -0.00001 2.23441 A8 1.64952 0.00000 -0.00001 0.00000 0.00000 1.64952 A9 2.39918 0.00000 0.00001 0.00000 0.00001 2.39919 A10 2.39381 0.00000 -0.00001 0.00000 -0.00002 2.39379 A11 1.64815 0.00000 0.00000 0.00000 0.00000 1.64816 A12 2.24120 0.00000 0.00001 0.00000 0.00001 2.24122 A13 1.49279 0.00000 0.00000 -0.00001 0.00000 1.49279 A14 1.96587 0.00000 -0.00001 0.00001 0.00000 1.96587 A15 2.04221 0.00000 0.00000 0.00002 0.00001 2.04222 A16 2.00210 0.00000 -0.00002 0.00000 -0.00002 2.00208 A17 2.00231 0.00000 0.00003 -0.00002 0.00001 2.00232 A18 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A19 2.23468 0.00000 0.00001 -0.00001 0.00000 2.23468 A20 1.90957 0.00000 0.00000 0.00000 0.00000 1.90957 A21 2.13741 0.00000 0.00000 0.00001 0.00000 2.13741 A22 2.03289 0.00000 0.00001 0.00000 0.00000 2.03289 A23 2.27274 0.00000 0.00001 0.00002 0.00003 2.27277 A24 1.87282 0.00000 -0.00001 0.00000 -0.00001 1.87281 A25 2.13709 0.00000 0.00000 -0.00001 -0.00002 2.13708 A26 2.03822 0.00000 0.00000 0.00000 0.00000 2.03822 A27 1.92506 0.00000 0.00001 0.00001 0.00001 1.92507 A28 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A29 1.79245 0.00000 0.00001 0.00000 0.00001 1.79246 A30 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A31 1.95777 0.00000 0.00000 0.00000 -0.00001 1.95777 A32 1.95378 0.00000 -0.00001 0.00000 -0.00001 1.95377 A33 1.92449 0.00000 0.00001 0.00000 0.00001 1.92450 A34 1.89641 0.00000 -0.00001 0.00000 -0.00001 1.89639 A35 1.78951 0.00000 0.00001 0.00000 0.00000 1.78951 A36 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A37 1.95854 0.00000 0.00001 0.00000 0.00000 1.95854 A38 1.95423 0.00000 0.00000 0.00000 0.00000 1.95423 D1 1.19418 0.00000 0.00010 0.00004 0.00014 1.19432 D2 -1.95825 0.00000 0.00000 0.00001 0.00000 -1.95825 D3 -3.12369 0.00000 0.00010 0.00004 0.00014 -3.12354 D4 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D5 -1.04877 0.00000 0.00012 0.00002 0.00015 -1.04863 D6 2.08198 0.00000 0.00002 -0.00001 0.00001 2.08199 D7 1.98553 0.00000 -0.00001 -0.00002 -0.00003 1.98550 D8 -0.02063 0.00000 0.00001 -0.00002 0.00000 -0.02063 D9 -2.28122 0.00000 0.00003 -0.00004 -0.00001 -2.28123 D10 -0.00620 0.00000 0.00000 -0.00001 -0.00001 -0.00621 D11 -2.01236 0.00000 0.00002 -0.00001 0.00001 -2.01234 D12 2.01024 0.00000 0.00003 -0.00003 0.00001 2.01024 D13 -2.08784 0.00000 -0.00001 -0.00001 -0.00002 -2.08786 D14 2.18919 0.00000 0.00001 -0.00001 0.00000 2.18919 D15 -0.07140 0.00000 0.00003 -0.00003 -0.00001 -0.07141 D16 1.23335 0.00000 0.00012 -0.00015 -0.00003 1.23332 D17 -1.84927 0.00000 0.00013 -0.00016 -0.00003 -1.84930 D18 -2.76033 0.00000 0.00010 -0.00014 -0.00005 -2.76038 D19 0.44023 0.00000 0.00011 -0.00015 -0.00005 0.44019 D20 -1.01205 0.00000 0.00011 -0.00015 -0.00004 -1.01210 D21 2.18851 0.00000 0.00012 -0.00016 -0.00004 2.18847 D22 3.14113 0.00000 -0.00013 -0.00003 -0.00016 3.14097 D23 -0.00730 0.00000 0.00000 -0.00001 -0.00001 -0.00732 D24 -0.01309 0.00000 -0.00025 -0.00007 -0.00032 -0.01341 D25 3.12166 0.00000 -0.00012 -0.00005 -0.00017 3.12149 D26 0.00706 0.00000 0.00000 0.00001 0.00001 0.00707 D27 1.97740 0.00000 -0.00001 0.00002 0.00001 1.97741 D28 -2.04794 0.00000 0.00000 0.00000 0.00000 -2.04795 D29 -3.14047 0.00000 0.00012 0.00003 0.00014 -3.14033 D30 -1.17013 0.00000 0.00011 0.00003 0.00014 -1.16999 D31 1.08771 0.00000 0.00011 0.00001 0.00013 1.08784 D32 -1.08862 0.00000 -0.00012 0.00015 0.00003 -1.08859 D33 2.08817 0.00000 -0.00012 0.00015 0.00003 2.08820 D34 0.62104 0.00000 -0.00010 0.00014 0.00004 0.62108 D35 -2.48536 0.00000 -0.00010 0.00014 0.00004 -2.48532 D36 2.91563 0.00000 -0.00011 0.00012 0.00002 2.91565 D37 -0.19077 0.00000 -0.00010 0.00012 0.00002 -0.19075 D38 -3.12950 0.00000 -0.00001 0.00002 0.00001 -3.12949 D39 0.06714 0.00000 0.00000 0.00001 0.00001 0.06715 D40 -0.87954 0.00000 0.00013 0.00007 0.00019 -0.87935 D41 1.24415 0.00000 0.00012 0.00007 0.00019 1.24434 D42 -2.96811 0.00000 0.00011 0.00007 0.00018 -2.96793 D43 -3.09289 0.00000 0.00004 -0.00002 0.00002 -3.09287 D44 0.08055 0.00000 0.00004 -0.00002 0.00002 0.08057 D45 -0.84686 0.00000 0.00002 0.00009 0.00011 -0.84675 D46 1.27602 0.00000 0.00002 0.00009 0.00011 1.27614 D47 -2.93643 0.00000 0.00002 0.00009 0.00011 -2.93632 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.219523D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1127 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5278 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5803 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5048 -DE/DX = 0.0 ! ! R5 R(3,4) 1.065 -DE/DX = 0.0 ! ! R6 R(3,5) 1.342 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0641 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5286 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1117 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5072 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2075 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3734 -DE/DX = 0.0 ! ! R13 R(11,19) 1.4549 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2055 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3767 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4537 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0948 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0952 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0946 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9725 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.4483 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.2055 -DE/DX = 0.0 ! ! A4 A(3,1,7) 85.524 -DE/DX = 0.0 ! ! A5 A(3,1,9) 117.9262 -DE/DX = 0.0 ! ! A6 A(7,1,9) 117.5184 -DE/DX = 0.0 ! ! A7 A(1,3,4) 128.0227 -DE/DX = 0.0 ! ! A8 A(1,3,5) 94.5104 -DE/DX = 0.0 ! ! A9 A(4,3,5) 137.463 -DE/DX = 0.0 ! ! A10 A(3,5,6) 137.1551 -DE/DX = 0.0 ! ! A11 A(3,5,7) 94.4323 -DE/DX = 0.0 ! ! A12 A(6,5,7) 128.4115 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.5306 -DE/DX = 0.0 ! ! A14 A(1,7,8) 112.6361 -DE/DX = 0.0 ! ! A15 A(1,7,12) 117.0098 -DE/DX = 0.0 ! ! A16 A(5,7,8) 114.712 -DE/DX = 0.0 ! ! A17 A(5,7,12) 114.7239 -DE/DX = 0.0 ! ! A18 A(8,7,12) 110.3959 -DE/DX = 0.0 ! ! A19 A(1,9,10) 128.0376 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4102 -DE/DX = 0.0 ! ! A21 A(10,9,11) 122.4644 -DE/DX = 0.0 ! ! A22 A(9,11,19) 116.4761 -DE/DX = 0.0 ! ! A23 A(7,12,13) 130.2182 -DE/DX = 0.0 ! ! A24 A(7,12,14) 107.3047 -DE/DX = 0.0 ! ! A25 A(13,12,14) 122.4465 -DE/DX = 0.0 ! ! A26 A(12,14,15) 116.7815 -DE/DX = 0.0 ! ! A27 A(14,15,16) 110.2977 -DE/DX = 0.0 ! ! A28 A(14,15,17) 108.5056 -DE/DX = 0.0 ! ! A29 A(14,15,18) 102.6997 -DE/DX = 0.0 ! ! A30 A(16,15,17) 110.8766 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.1721 -DE/DX = 0.0 ! ! A32 A(17,15,18) 111.9431 -DE/DX = 0.0 ! ! A33 A(11,19,20) 110.2652 -DE/DX = 0.0 ! ! A34 A(11,19,21) 108.6562 -DE/DX = 0.0 ! ! A35 A(11,19,22) 102.5314 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.8526 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.2159 -DE/DX = 0.0 ! ! A38 A(21,19,22) 111.9689 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 68.4215 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -112.1996 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -178.9741 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.4048 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) -60.0904 -DE/DX = 0.0 ! ! D6 D(9,1,3,5) 119.2886 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) 113.7623 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -1.1819 -DE/DX = 0.0 ! ! D9 D(2,1,7,12) -130.7043 -DE/DX = 0.0 ! ! D10 D(3,1,7,5) -0.3554 -DE/DX = 0.0 ! ! D11 D(3,1,7,8) -115.2996 -DE/DX = 0.0 ! ! D12 D(3,1,7,12) 115.178 -DE/DX = 0.0 ! ! D13 D(9,1,7,5) -119.6246 -DE/DX = 0.0 ! ! D14 D(9,1,7,8) 125.4312 -DE/DX = 0.0 ! ! D15 D(9,1,7,12) -4.0912 -DE/DX = 0.0 ! ! D16 D(2,1,9,10) 70.6659 -DE/DX = 0.0 ! ! D17 D(2,1,9,11) -105.9551 -DE/DX = 0.0 ! ! D18 D(3,1,9,10) -158.1555 -DE/DX = 0.0 ! ! D19 D(3,1,9,11) 25.2235 -DE/DX = 0.0 ! ! D20 D(7,1,9,10) -57.9865 -DE/DX = 0.0 ! ! D21 D(7,1,9,11) 125.3925 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 179.9736 -DE/DX = 0.0 ! ! D23 D(1,3,5,7) -0.4185 -DE/DX = 0.0 ! ! D24 D(4,3,5,6) -0.7501 -DE/DX = 0.0 ! ! D25 D(4,3,5,7) 178.8578 -DE/DX = 0.0 ! ! D26 D(3,5,7,1) 0.4046 -DE/DX = 0.0 ! ! D27 D(3,5,7,8) 113.2967 -DE/DX = 0.0 ! ! D28 D(3,5,7,12) -117.3385 -DE/DX = 0.0 ! ! D29 D(6,5,7,1) -179.9357 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) -67.0436 -DE/DX = 0.0 ! ! D31 D(6,5,7,12) 62.3212 -DE/DX = 0.0 ! ! D32 D(1,7,12,13) -62.3734 -DE/DX = 0.0 ! ! D33 D(1,7,12,14) 119.6432 -DE/DX = 0.0 ! ! D34 D(5,7,12,13) 35.583 -DE/DX = 0.0 ! ! D35 D(5,7,12,14) -142.4005 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 167.0534 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) -10.9301 -DE/DX = 0.0 ! ! D38 D(1,9,11,19) -179.3072 -DE/DX = 0.0 ! ! D39 D(10,9,11,19) 3.8468 -DE/DX = 0.0 ! ! D40 D(9,11,19,20) -50.3941 -DE/DX = 0.0 ! ! D41 D(9,11,19,21) 71.2848 -DE/DX = 0.0 ! ! D42 D(9,11,19,22) -170.0605 -DE/DX = 0.0 ! ! D43 D(7,12,14,15) -177.2094 -DE/DX = 0.0 ! ! D44 D(13,12,14,15) 4.6152 -DE/DX = 0.0 ! ! D45 D(12,14,15,16) -48.5213 -DE/DX = 0.0 ! ! D46 D(12,14,15,17) 73.1108 -DE/DX = 0.0 ! ! D47 D(12,14,15,18) -168.2449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006288 0.834648 0.585019 2 1 0 1.370460 1.169664 1.581651 3 6 0 1.494211 1.698581 -0.576701 4 1 0 2.486035 1.792078 -0.953348 5 6 0 0.278129 2.189738 -0.860985 6 1 0 -0.145268 2.865097 -1.565891 7 6 0 -0.427854 1.404053 0.243937 8 1 0 -0.846385 2.028102 1.063199 9 6 0 1.204457 -0.653862 0.488079 10 8 0 0.605904 -1.523830 1.073638 11 8 0 2.262682 -0.920083 -0.345978 12 6 0 -1.457851 0.417539 -0.243555 13 8 0 -1.467675 -0.273293 -1.231410 14 8 0 -2.504005 0.442079 0.651032 15 6 0 -3.594900 -0.487721 0.408847 16 1 0 -3.914196 -0.434474 -0.637041 17 1 0 -3.253850 -1.497255 0.661886 18 1 0 -4.369965 -0.133573 1.095934 19 6 0 2.580919 -2.323159 -0.562475 20 1 0 2.663808 -2.845431 0.396023 21 1 0 1.795926 -2.768791 -1.182650 22 1 0 3.538994 -2.270831 -1.089546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112714 0.000000 3 C 1.527756 2.225657 0.000000 4 H 2.339422 2.838684 1.065044 0.000000 5 C 2.111258 2.863601 1.341979 2.245331 0.000000 6 H 3.174148 3.883162 2.242131 2.906945 1.064081 7 C 1.580292 2.253520 2.110576 3.174083 1.528583 8 H 2.255080 2.433128 2.876846 3.902203 2.234534 9 C 1.504769 2.132769 2.598403 3.114928 3.280871 10 O 2.441614 2.845617 3.727820 4.317269 4.200094 11 O 2.350396 2.979741 2.738828 2.788298 3.724871 12 C 2.632963 3.449118 3.235232 4.236437 2.556469 13 O 3.263041 4.248582 3.617969 4.469329 3.041639 14 O 3.532793 4.050545 4.367134 5.412673 3.616736 15 C 4.790681 5.364438 5.625857 6.635572 4.876639 16 H 5.226401 5.951760 5.814158 6.783844 4.950983 17 H 4.857207 5.416888 5.855899 6.809917 5.328033 18 H 5.486582 5.906507 6.367342 7.410291 5.552664 19 C 3.710519 4.273442 4.165996 4.134847 5.075252 20 H 4.040554 4.381718 4.791888 4.833105 5.711782 21 H 4.090593 4.830508 4.518364 4.618480 5.195592 22 H 4.343129 4.865679 4.494482 4.199345 5.530113 6 7 8 9 10 6 H 0.000000 7 C 2.343072 0.000000 8 H 2.846795 1.111663 0.000000 9 C 4.292275 2.638003 3.424857 0.000000 10 O 5.176298 3.213963 3.837378 1.207473 0.000000 11 O 4.649086 3.603969 4.510418 1.373450 2.263788 12 C 3.076035 1.507233 2.162270 2.961599 3.124579 13 O 3.422007 2.464014 3.308723 3.200276 3.343175 14 O 4.043440 2.324117 2.330891 3.870444 3.703367 15 C 5.200091 3.692720 3.783103 4.802885 4.377467 16 H 5.094581 4.038673 4.285622 5.245440 4.954233 17 H 5.801413 4.071673 4.287783 4.540708 3.881745 18 H 5.824552 4.316298 4.133948 5.631551 5.166486 19 C 5.946170 4.857482 5.772582 2.405175 2.686351 20 H 6.659591 5.257340 6.043004 2.634607 2.537865 21 H 5.971248 4.938925 5.919107 2.759365 2.838471 22 H 6.338647 5.569455 6.507433 3.248623 3.720268 11 12 13 14 15 11 O 0.000000 12 C 3.955007 0.000000 13 O 3.888173 1.205488 0.000000 14 O 5.056760 1.376709 2.264801 0.000000 15 C 5.921821 2.410830 2.694718 1.453696 0.000000 16 H 6.202770 2.629523 2.522840 2.101455 1.094837 17 H 5.637468 2.777026 2.876295 2.079279 1.095218 18 H 6.832986 3.252439 3.722813 2.002777 1.094638 19 C 1.454912 4.891298 4.586997 5.914017 6.515600 20 H 2.102007 5.295668 5.131626 6.130175 6.688077 21 H 2.082211 4.649909 4.108647 5.671110 6.066065 22 H 2.001596 5.736853 5.392311 6.848893 7.504472 16 17 18 19 20 16 H 0.000000 17 H 1.803544 0.000000 18 H 1.816994 1.814865 0.000000 19 C 6.764556 6.018780 7.473914 0.000000 20 H 7.081671 6.075108 7.570865 1.094696 0.000000 21 H 6.192917 5.524433 7.081986 1.095180 1.803137 22 H 7.689409 7.057525 8.479140 1.094737 1.817425 21 22 21 H 0.000000 22 H 1.815191 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 0.742455 0.963876 0.841167 2 1 0 0.939578 1.203744 1.909689 3 6 0 1.072868 2.102913 -0.121881 4 1 0 2.031599 2.494437 -0.370601 5 6 0 -0.205661 2.327685 -0.462102 6 1 0 -0.737620 2.990177 -1.102720 7 6 0 -0.762426 1.220544 0.432782 8 1 0 -1.381678 1.578244 1.283883 9 6 0 1.319780 -0.394916 0.550117 10 8 0 0.923921 -1.469225 0.933715 11 8 0 2.465799 -0.254155 -0.193650 12 6 0 -1.470722 0.111890 -0.302713 13 8 0 -1.235966 -0.384303 -1.375971 14 8 0 -2.547654 -0.267185 0.466604 15 6 0 -3.346057 -1.377631 -0.026036 16 1 0 -3.595493 -1.227270 -1.081422 17 1 0 -2.777170 -2.303198 0.112521 18 1 0 -4.231257 -1.341436 0.616882 19 6 0 3.145388 -1.482239 -0.576714 20 1 0 3.292417 -2.123083 0.298534 21 1 0 2.544638 -1.992561 -1.337037 22 1 0 4.092434 -1.112832 -0.983027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170671 0.6929643 0.5476321 ********************************************************************** 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 -1.14760 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50985 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47412 -0.45611 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40421 -0.38710 Alpha virt. eigenvalues -- 0.01063 0.01281 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 0.16038 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 1 1 C 1S 0.18111 -0.02160 0.39930 -0.05879 0.02785 2 1PX -0.01549 -0.03464 -0.06504 0.06038 -0.00501 3 1PY -0.04654 0.06724 0.10106 -0.01875 0.00291 4 1PZ -0.03767 -0.01507 -0.10261 -0.00874 -0.00303 5 2 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 6 3 C 1S 0.10431 0.03406 0.39656 -0.05250 0.01568 7 1PX -0.04838 -0.02142 -0.16270 0.04133 -0.00506 8 1PY -0.03584 -0.00024 -0.07537 -0.00139 -0.00545 9 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 10 4 H 1S 0.02416 0.00694 0.10298 -0.00673 0.00437 11 5 C 1S 0.11150 0.05158 0.38453 -0.07742 0.01228 12 1PX 0.01579 -0.00082 0.09641 -0.00995 0.00020 13 1PY -0.05172 -0.02253 -0.11391 0.02216 -0.00435 14 1PZ 0.03171 0.00911 0.11345 -0.02478 0.01074 15 6 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 16 7 C 1S 0.17455 0.08131 0.37502 -0.10577 0.06962 17 1PX 0.02854 -0.02055 0.14839 -0.01970 -0.03884 18 1PY -0.04060 -0.02733 0.07005 -0.00387 -0.02139 19 1PZ -0.04651 -0.04705 -0.02849 -0.00178 0.01987 20 8 H 1S 0.05063 0.02219 0.12515 -0.04209 0.04762 21 9 C 1S 0.37661 -0.33716 0.05089 0.06473 0.01693 22 1PX -0.04387 0.01406 0.01561 0.27512 0.03808 23 1PY -0.15262 0.20490 0.19191 0.11626 0.02781 24 1PZ 0.03822 -0.04495 -0.04565 -0.18728 -0.02566 25 10 O 1S 0.43684 -0.46539 -0.21092 -0.30436 -0.05085 26 1PX 0.07964 -0.09198 -0.02902 0.02779 0.00252 27 1PY 0.21034 -0.20347 -0.03962 -0.09132 -0.01213 28 1PZ -0.07964 0.07880 0.01953 -0.00612 0.00064 29 11 O 1S 0.17189 -0.18502 0.08462 0.75297 0.11244 30 1PX -0.08110 0.06629 -0.04514 -0.06540 -0.01192 31 1PY -0.06252 0.07983 0.03428 -0.14971 -0.01959 32 1PZ 0.05477 -0.05132 0.02044 0.04971 0.00893 33 12 C 1S 0.35442 0.34863 -0.03311 -0.01946 0.09838 34 1PX 0.03131 -0.00107 0.08153 0.01298 -0.23060 35 1PY -0.07576 -0.10076 0.13240 -0.03045 -0.00751 36 1PZ -0.14309 -0.17269 0.10311 -0.07210 0.28156 37 13 O 1S 0.42488 0.46599 -0.19668 0.09620 -0.33529 38 1PX -0.04370 -0.05755 0.04306 -0.00575 -0.03227 39 1PY 0.09211 0.09356 -0.00570 0.00967 -0.06235 40 1PZ 0.20511 0.21253 -0.06321 0.01898 -0.05602 41 14 O 1S 0.14002 0.17034 -0.14542 -0.08087 0.75541 42 1PX 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0.84326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214825 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.815205 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106532 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827989 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829550 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.380718 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 6.489725 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.431389 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177165 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849023 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844146 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.178086 0.000000 0.000000 0.000000 20 H 0.000000 0.849005 0.000000 0.000000 21 H 0.000000 0.000000 0.847147 0.000000 22 H 0.000000 0.000000 0.000000 0.843256 Mulliken charges: 1 1 C -0.214825 2 H 0.184795 3 C -0.106532 4 H 0.172011 5 C -0.144542 6 H 0.170450 7 C -0.209642 8 H 0.188053 9 C 0.618460 10 O -0.501492 11 O -0.419286 12 C 0.619282 13 O -0.489725 14 O -0.431389 15 C -0.177165 16 H 0.150977 17 H 0.152212 18 H 0.155854 19 C -0.178086 20 H 0.150995 21 H 0.152853 22 H 0.156744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030031 3 C 0.065479 5 C 0.025908 7 C -0.021589 9 C 0.618460 10 O -0.501492 11 O -0.419286 12 C 0.619282 13 O -0.489725 14 O -0.431389 15 C 0.281878 19 C 0.282505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4162 Y= 1.5394 Z= 0.7301 Tot= 1.7538 N-N= 4.271495793974D+02 E-N=-7.697024968672D+02 KE=-3.966343224356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189359 -1.007567 2 O -1.182076 -0.976363 3 O -1.147603 -1.100914 4 O -1.124958 -0.926387 5 O -1.122610 -0.920171 6 O -0.983285 -0.923994 7 O -0.968437 -0.911286 8 O -0.889662 -0.875044 9 O -0.878055 -0.863705 10 O -0.778556 -0.706913 11 O -0.768029 -0.716674 12 O -0.693671 -0.642482 13 O -0.671228 -0.578375 14 O -0.649613 -0.597776 15 O -0.632291 -0.517994 16 O -0.617683 -0.493057 17 O -0.610950 -0.511657 18 O -0.596173 -0.526607 19 O -0.582023 -0.513184 20 O -0.545065 -0.502747 21 O -0.543391 -0.487685 22 O -0.528686 -0.466681 23 O -0.519485 -0.461355 24 O -0.509851 -0.447976 25 O -0.485504 -0.410572 26 O -0.479263 -0.405422 27 O -0.474124 -0.406009 28 O -0.456114 -0.428182 29 O -0.420289 -0.304236 30 O -0.417938 -0.288152 31 O -0.416446 -0.284447 32 O -0.404214 -0.265948 33 O -0.387105 -0.362154 34 V 0.010633 -0.284168 35 V 0.012806 -0.229238 36 V 0.023633 -0.210838 37 V 0.040039 -0.204163 38 V 0.046394 -0.201487 39 V 0.083678 -0.222170 40 V 0.092901 -0.215349 41 V 0.104114 -0.193402 42 V 0.110923 -0.178097 43 V 0.123303 -0.155373 44 V 0.127437 -0.112435 45 V 0.136274 -0.162982 46 V 0.160377 -0.127617 47 V 0.167546 -0.076902 48 V 0.178780 -0.246764 49 V 0.185523 -0.242402 50 V 0.190880 -0.230688 51 V 0.192056 -0.249783 52 V 0.193208 -0.231156 53 V 0.194357 -0.248875 54 V 0.195780 -0.224603 55 V 0.207631 -0.269279 56 V 0.208784 -0.248193 57 V 0.209989 -0.266876 58 V 0.210859 -0.230147 Total kinetic energy from orbitals=-3.966343224356D+01 1|1|UNPC-DESKTOP-0NHBH3N|FOpt|RPM6|ZDO|C8H10O4|JOS|03-Dec-2017|0||# op t freq pm6 pop=full geom=connectivity gfprint integral=grid=ultrafine| |Title Card Required||0,1|C,1.0062879127,0.8346483152,0.5850185809|H,1 .3704602109,1.1696640009,1.5816511897|C,1.494211148,1.6985805567,-0.57 67006359|H,2.4860346757,1.7920784335,-0.9533477515|C,0.2781293014,2.18 97376706,-0.860985074|H,-0.1452676624,2.8650972421,-1.5658913716|C,-0. 4278544673,1.4040530737,0.2439371036|H,-0.8463851984,2.0281017754,1.06 31987089|C,1.2044573248,-0.6538615886,0.488079005|O,0.6059035636,-1.52 38300889,1.0736380432|O,2.2626818318,-0.9200828558,-0.3459778527|C,-1. 4578507024,0.4175385312,-0.2435552381|O,-1.4676750387,-0.2732929611,-1 .2314098419|O,-2.5040053168,0.4420791883,0.6510317229|C,-3.5948996626, -0.4877207264,0.4088473493|H,-3.914196165,-0.4344739157,-0.6370406254| H,-3.253850306,-1.4972548025,0.6618863723|H,-4.3699645029,-0.133573496 ,1.0959336925|C,2.5809194312,-2.3231589906,-0.5624753381|H,2.663807567 8,-2.8454311485,0.3960234755|H,1.7959263097,-2.7687906615,-1.182650265 8|H,3.5389937447,-2.270830552,-1.0895462486||Version=IA32W-G09RevD.01| State=1-A|HF=-0.2071249|RMSD=3.050e-009|RMSF=3.523e-006|Dipole=0.33492 18,0.5791078,0.1690586|PG=C01 [X(C8H10O4)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:37:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0062879127,0.8346483152,0.5850185809 H,0,1.3704602109,1.1696640009,1.5816511897 C,0,1.494211148,1.6985805567,-0.5767006359 H,0,2.4860346757,1.7920784335,-0.9533477515 C,0,0.2781293014,2.1897376706,-0.860985074 H,0,-0.1452676624,2.8650972421,-1.5658913716 C,0,-0.4278544673,1.4040530737,0.2439371036 H,0,-0.8463851984,2.0281017754,1.0631987089 C,0,1.2044573248,-0.6538615886,0.488079005 O,0,0.6059035636,-1.5238300889,1.0736380432 O,0,2.2626818318,-0.9200828558,-0.3459778527 C,0,-1.4578507024,0.4175385312,-0.2435552381 O,0,-1.4676750387,-0.2732929611,-1.2314098419 O,0,-2.5040053168,0.4420791883,0.6510317229 C,0,-3.5948996626,-0.4877207264,0.4088473493 H,0,-3.914196165,-0.4344739157,-0.6370406254 H,0,-3.253850306,-1.4972548025,0.6618863723 H,0,-4.3699645029,-0.133573496,1.0959336925 C,0,2.5809194312,-2.3231589906,-0.5624753381 H,0,2.6638075678,-2.8454311485,0.3960234755 H,0,1.7959263097,-2.7687906615,-1.1826502658 H,0,3.5389937447,-2.270830552,-1.0895462486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1127 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5278 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5803 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5048 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.065 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.342 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0641 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5286 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1117 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5072 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2075 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3734 calculate D2E/DX2 analytically ! ! R13 R(11,19) 1.4549 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2055 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3767 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4537 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0952 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.9725 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.4483 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.2055 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 85.524 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 117.9262 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 117.5184 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 128.0227 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 94.5104 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 137.463 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 137.1551 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 94.4323 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 128.4115 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 85.5306 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 112.6361 calculate D2E/DX2 analytically ! ! A15 A(1,7,12) 117.0098 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 114.712 calculate D2E/DX2 analytically ! ! A17 A(5,7,12) 114.7239 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 110.3959 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 128.0376 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.4102 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 122.4644 calculate D2E/DX2 analytically ! ! A22 A(9,11,19) 116.4761 calculate D2E/DX2 analytically ! ! A23 A(7,12,13) 130.2182 calculate D2E/DX2 analytically ! ! A24 A(7,12,14) 107.3047 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 122.4465 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 116.7815 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 110.2977 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 108.5056 calculate D2E/DX2 analytically ! ! A29 A(14,15,18) 102.6997 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 110.8766 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.1721 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 111.9431 calculate D2E/DX2 analytically ! ! A33 A(11,19,20) 110.2652 calculate D2E/DX2 analytically ! ! A34 A(11,19,21) 108.6562 calculate D2E/DX2 analytically ! ! A35 A(11,19,22) 102.5314 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.8526 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.2159 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 111.9689 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 68.4215 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -112.1996 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -178.9741 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.4048 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,4) -60.0904 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,5) 119.2886 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,5) 113.7623 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -1.1819 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,12) -130.7043 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,5) -0.3554 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,8) -115.2996 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,12) 115.178 calculate D2E/DX2 analytically ! ! D13 D(9,1,7,5) -119.6246 calculate D2E/DX2 analytically ! ! D14 D(9,1,7,8) 125.4312 calculate D2E/DX2 analytically ! ! D15 D(9,1,7,12) -4.0912 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,10) 70.6659 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,11) -105.9551 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,10) -158.1555 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,11) 25.2235 calculate D2E/DX2 analytically ! ! D20 D(7,1,9,10) -57.9865 calculate D2E/DX2 analytically ! ! D21 D(7,1,9,11) 125.3925 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) 179.9736 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,7) -0.4185 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,6) -0.7501 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,7) 178.8578 calculate D2E/DX2 analytically ! ! D26 D(3,5,7,1) 0.4046 calculate D2E/DX2 analytically ! ! D27 D(3,5,7,8) 113.2967 calculate D2E/DX2 analytically ! ! D28 D(3,5,7,12) -117.3385 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,1) -179.9357 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,8) -67.0436 calculate D2E/DX2 analytically ! ! D31 D(6,5,7,12) 62.3212 calculate D2E/DX2 analytically ! ! D32 D(1,7,12,13) -62.3734 calculate D2E/DX2 analytically ! ! D33 D(1,7,12,14) 119.6432 calculate D2E/DX2 analytically ! ! D34 D(5,7,12,13) 35.583 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,14) -142.4005 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 167.0534 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) -10.9301 calculate D2E/DX2 analytically ! ! D38 D(1,9,11,19) -179.3072 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,19) 3.8468 calculate D2E/DX2 analytically ! ! D40 D(9,11,19,20) -50.3941 calculate D2E/DX2 analytically ! ! D41 D(9,11,19,21) 71.2848 calculate D2E/DX2 analytically ! ! D42 D(9,11,19,22) -170.0605 calculate D2E/DX2 analytically ! ! D43 D(7,12,14,15) -177.2094 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 4.6152 calculate D2E/DX2 analytically ! ! D45 D(12,14,15,16) -48.5213 calculate D2E/DX2 analytically ! ! D46 D(12,14,15,17) 73.1108 calculate D2E/DX2 analytically ! ! D47 D(12,14,15,18) -168.2449 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006288 0.834648 0.585019 2 1 0 1.370460 1.169664 1.581651 3 6 0 1.494211 1.698581 -0.576701 4 1 0 2.486035 1.792078 -0.953348 5 6 0 0.278129 2.189738 -0.860985 6 1 0 -0.145268 2.865097 -1.565891 7 6 0 -0.427854 1.404053 0.243937 8 1 0 -0.846385 2.028102 1.063199 9 6 0 1.204457 -0.653862 0.488079 10 8 0 0.605904 -1.523830 1.073638 11 8 0 2.262682 -0.920083 -0.345978 12 6 0 -1.457851 0.417539 -0.243555 13 8 0 -1.467675 -0.273293 -1.231410 14 8 0 -2.504005 0.442079 0.651032 15 6 0 -3.594900 -0.487721 0.408847 16 1 0 -3.914196 -0.434474 -0.637041 17 1 0 -3.253850 -1.497255 0.661886 18 1 0 -4.369965 -0.133573 1.095934 19 6 0 2.580919 -2.323159 -0.562475 20 1 0 2.663808 -2.845431 0.396023 21 1 0 1.795926 -2.768791 -1.182650 22 1 0 3.538994 -2.270831 -1.089546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112714 0.000000 3 C 1.527756 2.225657 0.000000 4 H 2.339422 2.838684 1.065044 0.000000 5 C 2.111258 2.863601 1.341979 2.245331 0.000000 6 H 3.174148 3.883162 2.242131 2.906945 1.064081 7 C 1.580292 2.253520 2.110576 3.174083 1.528583 8 H 2.255080 2.433128 2.876846 3.902203 2.234534 9 C 1.504769 2.132769 2.598403 3.114928 3.280871 10 O 2.441614 2.845617 3.727820 4.317269 4.200094 11 O 2.350396 2.979741 2.738828 2.788298 3.724871 12 C 2.632963 3.449118 3.235232 4.236437 2.556469 13 O 3.263041 4.248582 3.617969 4.469329 3.041639 14 O 3.532793 4.050545 4.367134 5.412673 3.616736 15 C 4.790681 5.364438 5.625857 6.635572 4.876639 16 H 5.226401 5.951760 5.814158 6.783844 4.950983 17 H 4.857207 5.416888 5.855899 6.809917 5.328033 18 H 5.486582 5.906507 6.367342 7.410291 5.552664 19 C 3.710519 4.273442 4.165996 4.134847 5.075252 20 H 4.040554 4.381718 4.791888 4.833105 5.711782 21 H 4.090593 4.830508 4.518364 4.618480 5.195592 22 H 4.343129 4.865679 4.494482 4.199345 5.530113 6 7 8 9 10 6 H 0.000000 7 C 2.343072 0.000000 8 H 2.846795 1.111663 0.000000 9 C 4.292275 2.638003 3.424857 0.000000 10 O 5.176298 3.213963 3.837378 1.207473 0.000000 11 O 4.649086 3.603969 4.510418 1.373450 2.263788 12 C 3.076035 1.507233 2.162270 2.961599 3.124579 13 O 3.422007 2.464014 3.308723 3.200276 3.343175 14 O 4.043440 2.324117 2.330891 3.870444 3.703367 15 C 5.200091 3.692720 3.783103 4.802885 4.377467 16 H 5.094581 4.038673 4.285622 5.245440 4.954233 17 H 5.801413 4.071673 4.287783 4.540708 3.881745 18 H 5.824552 4.316298 4.133948 5.631551 5.166486 19 C 5.946170 4.857482 5.772582 2.405175 2.686351 20 H 6.659591 5.257340 6.043004 2.634607 2.537865 21 H 5.971248 4.938925 5.919107 2.759365 2.838471 22 H 6.338647 5.569455 6.507433 3.248623 3.720268 11 12 13 14 15 11 O 0.000000 12 C 3.955007 0.000000 13 O 3.888173 1.205488 0.000000 14 O 5.056760 1.376709 2.264801 0.000000 15 C 5.921821 2.410830 2.694718 1.453696 0.000000 16 H 6.202770 2.629523 2.522840 2.101455 1.094837 17 H 5.637468 2.777026 2.876295 2.079279 1.095218 18 H 6.832986 3.252439 3.722813 2.002777 1.094638 19 C 1.454912 4.891298 4.586997 5.914017 6.515600 20 H 2.102007 5.295668 5.131626 6.130175 6.688077 21 H 2.082211 4.649909 4.108647 5.671110 6.066065 22 H 2.001596 5.736853 5.392311 6.848893 7.504472 16 17 18 19 20 16 H 0.000000 17 H 1.803544 0.000000 18 H 1.816994 1.814865 0.000000 19 C 6.764556 6.018780 7.473914 0.000000 20 H 7.081671 6.075108 7.570865 1.094696 0.000000 21 H 6.192917 5.524433 7.081986 1.095180 1.803137 22 H 7.689409 7.057525 8.479140 1.094737 1.817425 21 22 21 H 0.000000 22 H 1.815191 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 0.742455 0.963876 0.841167 2 1 0 0.939578 1.203744 1.909689 3 6 0 1.072868 2.102913 -0.121881 4 1 0 2.031599 2.494437 -0.370601 5 6 0 -0.205661 2.327685 -0.462102 6 1 0 -0.737620 2.990177 -1.102720 7 6 0 -0.762426 1.220544 0.432782 8 1 0 -1.381678 1.578244 1.283883 9 6 0 1.319780 -0.394916 0.550117 10 8 0 0.923921 -1.469225 0.933715 11 8 0 2.465799 -0.254155 -0.193650 12 6 0 -1.470722 0.111890 -0.302713 13 8 0 -1.235966 -0.384303 -1.375971 14 8 0 -2.547654 -0.267185 0.466604 15 6 0 -3.346057 -1.377631 -0.026036 16 1 0 -3.595493 -1.227270 -1.081422 17 1 0 -2.777170 -2.303198 0.112521 18 1 0 -4.231257 -1.341436 0.616882 19 6 0 3.145388 -1.482239 -0.576714 20 1 0 3.292417 -2.123083 0.298534 21 1 0 2.544638 -1.992561 -1.337037 22 1 0 4.092434 -1.112832 -0.983027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170671 0.6929643 0.5476321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.403036595323 1.821461496125 1.589575256181 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 1.775545312087 2.274745638050 3.608789429500 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 2.027426719030 3.973929072964 -0.230322236067 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 3.839166170863 4.713803312353 -0.700335339329 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 -0.388642095720 4.398687612511 -0.873246003500 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 H6 Shell 6 S 6 bf 15 - 15 -1.393899742971 5.650616127684 -2.083839266517 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 C7 Shell 7 SP 6 bf 16 - 19 -1.440775881788 2.306494499415 0.817840209997 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 H8 Shell 8 S 6 bf 20 - 20 -2.610992367028 2.982448701701 2.426187500709 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 2.494022046003 -0.746283711858 1.039570666157 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 1.745957361699 -2.776433672406 1.764464757954 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 4.659685140175 -0.480284224997 -0.365945180781 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 -2.779262047840 0.211440735218 -0.572044005751 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 O13 Shell 13 SP 6 bf 37 - 40 -2.335637699266 -0.726227437720 -2.600208751885 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 O14 Shell 14 SP 6 bf 41 - 44 -4.814368877501 -0.504905745696 0.881752928157 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 C15 Shell 15 SP 6 bf 45 - 48 -6.323130448479 -2.603345901692 -0.049200683654 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 H16 Shell 16 S 6 bf 49 - 49 -6.794497172815 -2.319204642078 -2.043591627447 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 H17 Shell 17 S 6 bf 50 - 50 -5.248091502251 -4.352412894503 0.212633243611 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 H18 Shell 18 S 6 bf 51 - 51 -7.995917236214 -2.534945977952 1.165737601263 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 C19 Shell 19 SP 6 bf 52 - 55 5.943922107244 -2.801026026633 -1.089832040651 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 6.221767020313 -4.012046001816 0.564147765394 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 4.808669811871 -3.765393681295 -2.526633808637 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 7.733580342645 -2.102948591904 -1.857652502381 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 427.1495793974 Hartrees. Integral buffers will be 262144 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: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Product\jjb215_fw_product_optfreq.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=907364. 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) = -0.207124892104 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -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=885079. 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=5.76D-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=1.53D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=1.83D-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 -1.14760 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50985 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47412 -0.45611 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40421 -0.38710 Alpha virt. eigenvalues -- 0.01063 0.01281 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 0.16038 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 1 1 C 1S 0.18111 -0.02160 0.39930 -0.05879 0.02785 2 1PX -0.01549 -0.03464 -0.06504 0.06038 -0.00501 3 1PY -0.04654 0.06724 0.10106 -0.01875 0.00291 4 1PZ -0.03767 -0.01507 -0.10261 -0.00874 -0.00303 5 2 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 6 3 C 1S 0.10431 0.03406 0.39656 -0.05250 0.01568 7 1PX -0.04838 -0.02142 -0.16270 0.04133 -0.00506 8 1PY -0.03584 -0.00024 -0.07537 -0.00139 -0.00545 9 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 10 4 H 1S 0.02416 0.00694 0.10298 -0.00673 0.00437 11 5 C 1S 0.11150 0.05158 0.38453 -0.07742 0.01228 12 1PX 0.01579 -0.00082 0.09641 -0.00995 0.00020 13 1PY -0.05172 -0.02253 -0.11391 0.02216 -0.00435 14 1PZ 0.03171 0.00911 0.11345 -0.02478 0.01074 15 6 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 16 7 C 1S 0.17455 0.08131 0.37502 -0.10577 0.06962 17 1PX 0.02854 -0.02055 0.14839 -0.01970 -0.03884 18 1PY -0.04060 -0.02733 0.07005 -0.00387 -0.02139 19 1PZ -0.04651 -0.04705 -0.02849 -0.00178 0.01987 20 8 H 1S 0.05063 0.02219 0.12515 -0.04209 0.04762 21 9 C 1S 0.37661 -0.33716 0.05089 0.06473 0.01693 22 1PX -0.04387 0.01406 0.01561 0.27512 0.03808 23 1PY -0.15262 0.20490 0.19191 0.11626 0.02781 24 1PZ 0.03822 -0.04495 -0.04565 -0.18728 -0.02566 25 10 O 1S 0.43684 -0.46539 -0.21092 -0.30436 -0.05085 26 1PX 0.07964 -0.09198 -0.02902 0.02779 0.00252 27 1PY 0.21034 -0.20347 -0.03962 -0.09132 -0.01213 28 1PZ -0.07964 0.07880 0.01953 -0.00612 0.00064 29 11 O 1S 0.17189 -0.18502 0.08462 0.75297 0.11244 30 1PX -0.08110 0.06629 -0.04514 -0.06540 -0.01192 31 1PY -0.06252 0.07983 0.03428 -0.14971 -0.01959 32 1PZ 0.05477 -0.05132 0.02044 0.04971 0.00893 33 12 C 1S 0.35442 0.34863 -0.03311 -0.01946 0.09838 34 1PX 0.03131 -0.00107 0.08153 0.01298 -0.23060 35 1PY -0.07576 -0.10076 0.13240 -0.03045 -0.00751 36 1PZ -0.14309 -0.17269 0.10311 -0.07210 0.28156 37 13 O 1S 0.42488 0.46599 -0.19668 0.09620 -0.33529 38 1PX -0.04370 -0.05755 0.04306 -0.00575 -0.03227 39 1PY 0.09211 0.09356 -0.00570 0.00967 -0.06235 40 1PZ 0.20511 0.21253 -0.06321 0.01898 -0.05602 41 14 O 1S 0.14002 0.17034 -0.14542 -0.08087 0.75541 42 1PX 0.06165 0.05625 0.00878 -0.01764 0.05992 43 1PY -0.00768 -0.01725 0.04787 -0.00605 -0.05924 44 1PZ -0.08262 -0.09553 0.05644 0.00916 -0.14422 45 15 C 1S 0.05125 0.06852 -0.08151 -0.01228 0.23690 46 1PX 0.03389 0.04007 -0.03090 -0.00855 0.10395 47 1PY 0.02649 0.03400 -0.03330 -0.01063 0.12778 48 1PZ -0.00665 -0.00579 -0.00487 -0.00467 0.04279 49 16 H 1S 0.02840 0.03593 -0.03484 -0.00312 0.08555 50 17 H 1S 0.02292 0.02906 -0.03144 -0.00412 0.08522 51 18 H 1S 0.01069 0.01631 -0.02648 -0.00399 0.08116 52 19 C 1S 0.06054 -0.07698 -0.01630 0.24966 0.03477 53 1PX -0.03833 0.04159 -0.00227 -0.09305 -0.01345 54 1PY 0.02306 -0.02843 0.00608 0.13562 0.01976 55 1PZ 0.02417 -0.02711 -0.00035 0.05422 0.00791 56 20 H 1S 0.03199 -0.03877 -0.00940 0.09064 0.01251 57 21 H 1S 0.02701 -0.03262 -0.00709 0.09000 0.01236 58 22 H 1S 0.01316 -0.01913 -0.00631 0.08631 0.01196 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 1 1 C 1S 0.20593 -0.12704 0.36356 -0.17324 -0.19217 2 1PX 0.13479 -0.05625 -0.00895 -0.15312 0.15231 3 1PY -0.05285 0.16647 -0.13481 -0.03445 -0.14662 4 1PZ -0.01397 -0.03125 0.09293 0.00478 -0.12404 5 2 H 1S 0.08729 -0.05759 0.19116 -0.09129 -0.15821 6 3 C 1S 0.11997 0.21205 -0.21767 -0.28077 0.14093 7 1PX 0.04156 -0.10462 0.09422 -0.05800 0.02290 8 1PY -0.04572 0.06545 -0.12838 0.00621 0.08870 9 1PZ 0.03296 -0.04098 0.12232 -0.02171 -0.14665 10 4 H 1S 0.06150 0.06841 -0.09877 -0.15407 0.11672 11 5 C 1S -0.05955 0.26004 -0.33590 0.04054 0.17577 12 1PX 0.08425 0.08821 -0.08579 -0.18430 0.05605 13 1PY 0.02939 0.01225 -0.06173 -0.06211 0.08572 14 1PZ -0.01059 0.01904 0.04090 0.01910 -0.13407 15 6 H 1S -0.03570 0.09736 -0.16860 0.03964 0.14541 16 7 C 1S -0.26328 -0.06156 0.11822 0.36096 -0.15510 17 1PX 0.14010 0.08802 0.04264 -0.12417 -0.12474 18 1PY 0.05418 0.14694 -0.12806 -0.02827 -0.08016 19 1PZ 0.04377 -0.03055 0.10445 -0.05004 -0.17804 20 8 H 1S -0.12855 -0.04214 0.05995 0.16682 -0.12304 21 9 C 1S 0.22296 -0.24194 0.13703 -0.06412 0.25787 22 1PX 0.03354 -0.04379 -0.13195 0.03958 0.07046 23 1PY 0.15868 -0.17090 0.17822 -0.07399 0.03797 24 1PZ -0.01476 0.03292 0.08482 -0.04644 -0.06907 25 10 O 1S -0.09981 0.15123 -0.16764 0.03958 -0.22344 26 1PX 0.00625 -0.00169 -0.03307 -0.00016 0.08846 27 1PY 0.05681 -0.06233 0.07283 -0.02883 0.12238 28 1PZ -0.00122 0.00400 0.02117 -0.01121 -0.08349 29 11 O 1S -0.00122 -0.05611 -0.21035 0.14153 -0.25622 30 1PX -0.19174 0.22136 0.07414 -0.02843 -0.24266 31 1PY 0.15513 -0.16568 -0.07291 0.02417 -0.01046 32 1PZ 0.11998 -0.13762 -0.03997 0.01040 0.14455 33 12 C 1S -0.27032 -0.19375 0.03310 0.15658 0.21497 34 1PX 0.00652 0.01992 0.07375 0.13511 -0.04056 35 1PY -0.12638 -0.04671 0.02375 0.17413 0.02750 36 1PZ -0.15754 -0.12144 0.02921 0.05425 0.04599 37 13 O 1S 0.12993 0.08274 -0.03078 -0.14070 -0.21210 38 1PX -0.00511 -0.00074 0.02122 0.02906 -0.04794 39 1PY -0.04767 -0.02306 0.00227 0.06366 0.05684 40 1PZ -0.05042 -0.04562 0.01597 0.04060 0.12436 41 14 O 1S 0.00261 -0.02520 -0.10121 -0.26465 -0.17566 42 1PX -0.23921 -0.20482 -0.02916 -0.05867 0.15193 43 1PY -0.22025 -0.17570 -0.04509 -0.06073 0.06145 44 1PZ 0.00055 0.00239 0.00611 -0.01463 -0.11679 45 15 C 1S 0.37253 0.33313 0.16589 0.40958 0.11010 46 1PX 0.00369 -0.00657 -0.02704 -0.08110 -0.03736 47 1PY 0.02722 0.01447 -0.03589 -0.09769 -0.09757 48 1PZ 0.02958 0.02230 -0.00714 -0.03244 -0.08743 49 16 H 1S 0.15255 0.13904 0.07872 0.20379 0.09568 50 17 H 1S 0.15539 0.14074 0.08309 0.20485 0.08085 51 18 H 1S 0.17252 0.15762 0.08460 0.21132 0.03927 52 19 C 1S -0.31818 0.38143 0.38509 -0.20828 0.15772 53 1PX -0.00193 0.01335 0.06029 -0.03891 0.03065 54 1PY -0.03345 0.02193 -0.07375 0.05539 -0.19906 55 1PZ 0.00262 -0.00896 -0.03422 0.02039 -0.01473 56 20 H 1S -0.13044 0.16072 0.18541 -0.10577 0.13534 57 21 H 1S -0.13282 0.16299 0.18692 -0.10435 0.12307 58 22 H 1S -0.14783 0.18091 0.19725 -0.10797 0.05647 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 1 1 C 1S 0.08783 0.16223 -0.02186 -0.04373 -0.08590 2 1PX 0.07319 0.07209 0.00148 0.14518 -0.16068 3 1PY 0.15600 -0.15567 -0.21460 -0.10322 -0.10998 4 1PZ -0.01380 0.20728 -0.19718 0.19099 -0.09501 5 2 H 1S 0.06146 0.18359 -0.15908 0.10600 -0.13539 6 3 C 1S 0.33103 -0.19062 0.02850 0.15440 0.05053 7 1PX 0.20218 -0.15932 0.03270 0.31226 -0.03633 8 1PY -0.00619 0.03543 -0.03596 0.20014 0.08753 9 1PZ 0.04483 -0.02346 -0.12139 -0.10009 -0.09288 10 4 H 1S 0.25570 -0.16871 0.04287 0.32103 0.03813 11 5 C 1S -0.27978 0.29000 -0.00103 0.02029 -0.02108 12 1PX 0.22208 -0.12613 0.04037 -0.07258 0.13175 13 1PY -0.02268 0.18829 -0.05880 0.18402 0.02478 14 1PZ 0.03347 -0.15947 -0.11805 -0.12855 0.02889 15 6 H 1S -0.21704 0.31362 0.00754 0.15723 -0.05553 16 7 C 1S -0.12694 -0.19101 -0.05364 0.09685 0.04862 17 1PX -0.01836 0.05958 0.06152 -0.32051 0.03045 18 1PY -0.18240 0.06024 -0.24181 -0.03475 -0.02747 19 1PZ 0.03553 -0.03442 -0.26269 0.11335 0.17608 20 8 H 1S -0.07225 -0.11077 -0.21945 0.21704 0.09376 21 9 C 1S -0.19018 0.01128 0.03829 0.03927 0.11281 22 1PX -0.04231 -0.15468 -0.25754 0.00610 -0.24271 23 1PY -0.01865 0.14136 0.11478 0.06422 -0.09759 24 1PZ 0.03355 0.20654 -0.00128 0.19062 -0.08176 25 10 O 1S 0.19726 0.00051 -0.00977 -0.03727 -0.27171 26 1PX -0.06818 -0.10557 -0.19211 0.02327 -0.07189 27 1PY -0.11013 0.09230 0.09432 0.09855 0.30447 28 1PZ 0.05728 0.14343 -0.01002 0.14188 -0.21386 29 11 O 1S 0.14754 0.13908 0.10632 0.04432 -0.01168 30 1PX 0.16355 0.27325 0.14857 0.15764 0.03806 31 1PY 0.03941 0.03796 0.06870 0.06865 -0.18199 32 1PZ -0.10685 -0.09939 -0.22129 0.06448 -0.26254 33 12 C 1S 0.22498 0.03571 0.09605 -0.02842 -0.10297 34 1PX -0.05857 -0.15648 0.29817 0.04045 -0.02237 35 1PY -0.04923 -0.12808 0.12154 0.20368 -0.15724 36 1PZ 0.07905 -0.01693 -0.02717 0.05325 0.18188 37 13 O 1S -0.19762 -0.10113 -0.14481 0.20135 0.21456 38 1PX -0.06561 -0.12524 0.19623 0.07557 0.05866 39 1PY 0.01305 -0.03936 0.16003 0.04517 -0.27567 40 1PZ 0.14994 0.07843 0.13255 -0.20640 -0.14291 41 14 O 1S -0.21893 -0.11270 0.11739 0.08661 -0.01128 42 1PX 0.22152 0.15976 -0.21098 -0.08822 0.25307 43 1PY 0.06572 0.02703 -0.14870 0.16543 0.01609 44 1PZ -0.13720 -0.17200 0.17330 0.18148 0.07395 45 15 C 1S 0.12140 0.01034 -0.03868 0.04380 0.03411 46 1PX -0.03635 0.02962 0.01547 -0.15083 0.03289 47 1PY -0.13218 -0.05911 0.11484 -0.02326 -0.18946 48 1PZ -0.11450 -0.12145 0.19834 0.06693 -0.05356 49 16 H 1S 0.11398 0.06738 -0.13407 0.00332 0.03164 50 17 H 1S 0.10215 0.03478 -0.05917 -0.00743 0.12753 51 18 H 1S 0.03494 -0.05419 0.04652 0.12606 -0.02254 52 19 C 1S -0.07216 -0.03273 -0.00940 0.00446 -0.04796 53 1PX -0.00276 0.05329 0.03507 0.09571 -0.13232 54 1PY 0.11608 0.18474 0.15069 0.06008 0.18004 55 1PZ -0.00300 -0.00832 -0.09609 0.03548 -0.09425 56 20 H 1S -0.07336 -0.08292 -0.10598 0.00632 -0.15661 57 21 H 1S -0.06247 -0.08289 -0.01823 -0.06346 0.00823 58 22 H 1S -0.01299 0.05091 0.06825 0.05999 -0.03828 16 17 18 19 20 O O O O O Eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 1 1 C 1S 0.02185 -0.02040 -0.07277 0.14501 0.02412 2 1PX 0.06548 0.02928 -0.01255 0.04577 -0.23850 3 1PY -0.09570 -0.01014 -0.06824 0.11155 -0.18630 4 1PZ -0.16835 -0.10248 -0.22550 0.12069 0.02493 5 2 H 1S -0.10191 -0.07502 -0.19759 0.17198 -0.02792 6 3 C 1S -0.04573 0.02097 -0.01385 -0.04199 -0.00827 7 1PX 0.01765 -0.00316 -0.20291 -0.13789 -0.05841 8 1PY -0.09808 -0.06082 -0.10928 -0.06934 0.14738 9 1PZ -0.01149 0.02146 -0.03647 0.06213 -0.17612 10 4 H 1S -0.03181 -0.00918 -0.15103 -0.13880 0.02370 11 5 C 1S 0.03578 -0.05415 -0.02135 0.04131 -0.00052 12 1PX -0.08317 0.00660 0.14936 0.04785 0.17830 13 1PY 0.00582 -0.12272 -0.19279 0.04928 0.14043 14 1PZ -0.06004 0.08527 0.08421 -0.10602 -0.12212 15 6 H 1S 0.07304 -0.11491 -0.17761 0.07097 0.04985 16 7 C 1S 0.00052 0.00312 -0.02116 -0.17523 0.03721 17 1PX -0.03216 -0.01451 0.08462 0.07161 0.10269 18 1PY 0.01682 0.10348 -0.04618 -0.19024 -0.23271 19 1PZ -0.01542 -0.07572 -0.15510 -0.15842 0.20509 20 8 H 1S 0.01195 -0.01103 -0.13066 -0.22565 0.03628 21 9 C 1S -0.03539 0.06458 0.03493 -0.07255 -0.03218 22 1PX -0.08812 -0.12211 0.06886 0.04044 -0.06226 23 1PY 0.21095 -0.03184 0.06091 -0.05683 0.08227 24 1PZ -0.19585 -0.01008 0.19832 -0.05690 -0.07738 25 10 O 1S 0.30313 -0.12079 -0.00734 0.02328 0.08796 26 1PX -0.27003 -0.02126 0.07759 0.05122 -0.17149 27 1PY -0.27753 0.17038 0.07259 -0.12735 -0.15500 28 1PZ -0.00294 -0.08272 0.19802 -0.05849 -0.02660 29 11 O 1S 0.10371 -0.00540 0.03527 -0.08854 0.01340 30 1PX -0.22289 0.04924 0.24347 -0.06458 -0.01172 31 1PY 0.36035 -0.06955 0.11667 -0.28293 -0.04826 32 1PZ -0.16935 -0.15764 0.29123 -0.05827 0.09883 33 12 C 1S -0.07460 -0.02487 -0.03750 0.05492 -0.00563 34 1PX -0.08824 -0.25154 -0.02887 0.04236 0.11088 35 1PY 0.02500 0.23068 0.04267 0.12368 -0.11241 36 1PZ 0.09050 -0.17527 0.10669 0.07799 0.09480 37 13 O 1S 0.18769 -0.00027 0.16110 0.08938 0.01829 38 1PX -0.00348 -0.23963 0.04854 0.12462 0.13646 39 1PY -0.10783 0.21311 -0.08174 0.07980 -0.20365 40 1PZ -0.21481 -0.16988 -0.19354 -0.10404 0.07948 41 14 O 1S 0.02250 -0.00886 0.05344 0.13628 -0.03225 42 1PX 0.11364 -0.26527 0.13368 0.08372 -0.12579 43 1PY 0.16334 0.32409 0.15752 0.32925 0.03170 44 1PZ 0.02193 -0.27114 0.07524 0.24069 -0.13191 45 15 C 1S 0.03508 -0.00155 0.03471 0.05231 -0.00578 46 1PX -0.07397 -0.22047 -0.08210 -0.30960 -0.17086 47 1PY -0.10511 0.24519 -0.13644 -0.15802 0.31308 48 1PZ -0.09118 -0.23054 -0.05597 0.06654 -0.22814 49 16 H 1S 0.07953 0.20089 0.05595 0.01912 0.20546 50 17 H 1S 0.04526 -0.22878 0.06276 0.01846 -0.26974 51 18 H 1S 0.02129 0.03204 0.03904 0.22495 0.00647 52 19 C 1S 0.07415 -0.01880 0.01043 -0.02908 0.00589 53 1PX 0.09321 -0.04651 0.29159 -0.28699 -0.03984 54 1PY -0.16752 0.12167 0.04339 -0.00109 -0.11712 55 1PZ -0.28020 -0.08153 0.24882 0.05481 0.27156 56 20 H 1S -0.03257 -0.10501 0.14715 -0.01238 0.19755 57 21 H 1S 0.18502 0.00562 -0.22689 0.06257 -0.07565 58 22 H 1S 0.12623 0.01037 0.12316 -0.20205 -0.12334 21 22 23 24 25 O O O O O Eigenvalues -- 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20 8 H 1S -0.11394 -0.02978 -0.12537 0.05626 0.02531 21 9 C 1S -0.02317 -0.01014 -0.01986 0.02131 0.06387 22 1PX -0.05275 0.13219 0.15173 0.00740 0.16123 23 1PY 0.05045 0.08580 -0.17590 0.11128 0.08488 24 1PZ -0.03307 0.26983 0.00642 0.17465 -0.05789 25 10 O 1S 0.04805 0.03358 -0.08370 0.02836 0.10488 26 1PX -0.06090 0.16281 0.28999 0.03077 0.16196 27 1PY -0.11060 0.01767 0.06638 0.04151 -0.29203 28 1PZ -0.02889 0.46445 -0.07294 0.31974 0.06633 29 11 O 1S -0.07435 0.02437 -0.01908 -0.01962 -0.18878 30 1PX 0.07584 -0.04270 -0.02184 0.07848 -0.08616 31 1PY -0.24603 -0.00635 0.09384 -0.10628 -0.33012 32 1PZ 0.01052 -0.02867 0.00538 -0.01480 0.07697 33 12 C 1S -0.04323 0.00426 0.01272 -0.01917 0.04161 34 1PX 0.00992 0.05214 0.20745 -0.01164 -0.10937 35 1PY 0.14072 0.10690 -0.06613 -0.24750 0.02503 36 1PZ 0.06032 0.04659 0.16106 0.04173 0.06948 37 13 O 1S 0.12602 0.06660 0.05934 -0.04233 0.06674 38 1PX 0.04704 0.06949 0.34730 -0.00487 -0.16974 39 1PY -0.00554 0.02833 -0.23595 -0.31579 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58 22 H 1S 0.00000 0.00000 0.84326 Gross orbital populations: 1 1 1 C 1S 1.11482 2 1PX 0.98800 3 1PY 1.00175 4 1PZ 1.11026 5 2 H 1S 0.81521 6 3 C 1S 1.12431 7 1PX 1.04056 8 1PY 0.96886 9 1PZ 0.97281 10 4 H 1S 0.82799 11 5 C 1S 1.12383 12 1PX 1.00114 13 1PY 1.00548 14 1PZ 1.01410 15 6 H 1S 0.82955 16 7 C 1S 1.11600 17 1PX 0.99408 18 1PY 1.01671 19 1PZ 1.08285 20 8 H 1S 0.81195 21 9 C 1S 1.09581 22 1PX 0.74267 23 1PY 0.84763 24 1PZ 0.69544 25 10 O 1S 1.85122 26 1PX 1.68219 27 1PY 1.40349 28 1PZ 1.56459 29 11 O 1S 1.84912 30 1PX 1.45878 31 1PY 1.43184 32 1PZ 1.67954 33 12 C 1S 1.09627 34 1PX 0.74525 35 1PY 0.76732 36 1PZ 0.77188 37 13 O 1S 1.85042 38 1PX 1.70648 39 1PY 1.59526 40 1PZ 1.33757 41 14 O 1S 1.84968 42 1PX 1.46944 43 1PY 1.53084 44 1PZ 1.58143 45 15 C 1S 1.10546 46 1PX 1.01730 47 1PY 0.93134 48 1PZ 1.12307 49 16 H 1S 0.84902 50 17 H 1S 0.84779 51 18 H 1S 0.84415 52 19 C 1S 1.10600 53 1PX 1.04899 54 1PY 0.90035 55 1PZ 1.12275 56 20 H 1S 0.84901 57 21 H 1S 0.84715 58 22 H 1S 0.84326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214825 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.815205 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106532 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827989 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829550 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.209641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.811947 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381540 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.501492 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.419286 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.380718 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 6.489725 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.431389 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177165 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849023 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844146 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.178086 0.000000 0.000000 0.000000 20 H 0.000000 0.849005 0.000000 0.000000 21 H 0.000000 0.000000 0.847147 0.000000 22 H 0.000000 0.000000 0.000000 0.843256 Mulliken charges: 1 1 C -0.214825 2 H 0.184795 3 C -0.106532 4 H 0.172011 5 C -0.144542 6 H 0.170450 7 C -0.209641 8 H 0.188053 9 C 0.618460 10 O -0.501492 11 O -0.419286 12 C 0.619282 13 O -0.489725 14 O -0.431389 15 C -0.177165 16 H 0.150977 17 H 0.152212 18 H 0.155854 19 C -0.178086 20 H 0.150995 21 H 0.152853 22 H 0.156744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030031 3 C 0.065479 5 C 0.025908 7 C -0.021589 9 C 0.618460 10 O -0.501492 11 O -0.419286 12 C 0.619282 13 O -0.489725 14 O -0.431389 15 C 0.281878 19 C 0.282505 APT charges: 1 1 C -0.351325 2 H 0.172055 3 C -0.095984 4 H 0.204982 5 C -0.161088 6 H 0.206438 7 C -0.341046 8 H 0.179041 9 C 1.359495 10 O -0.795593 11 O -0.808814 12 C 1.380800 13 O -0.779780 14 O -0.833837 15 C -0.116240 16 H 0.147426 17 H 0.142282 18 H 0.155728 19 C -0.108982 20 H 0.147270 21 H 0.141064 22 H 0.156124 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.179270 3 C 0.108998 5 C 0.045349 7 C -0.162005 9 C 1.359495 10 O -0.795593 11 O -0.808814 12 C 1.380800 13 O -0.779780 14 O -0.833837 15 C 0.329196 19 C 0.335475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4162 Y= 1.5394 Z= 0.7301 Tot= 1.7538 N-N= 4.271495793974D+02 E-N=-7.697024968662D+02 KE=-3.966343224293D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189359 -1.007567 2 O -1.182076 -0.976363 3 O -1.147603 -1.100914 4 O -1.124958 -0.926387 5 O -1.122610 -0.920171 6 O -0.983285 -0.923994 7 O -0.968437 -0.911286 8 O -0.889662 -0.875044 9 O -0.878055 -0.863705 10 O -0.778556 -0.706913 11 O -0.768029 -0.716674 12 O -0.693671 -0.642482 13 O -0.671228 -0.578375 14 O -0.649613 -0.597776 15 O -0.632291 -0.517994 16 O -0.617683 -0.493057 17 O -0.610950 -0.511657 18 O -0.596173 -0.526607 19 O -0.582023 -0.513184 20 O -0.545065 -0.502747 21 O -0.543391 -0.487685 22 O -0.528686 -0.466681 23 O -0.519485 -0.461355 24 O -0.509851 -0.447976 25 O -0.485504 -0.410572 26 O -0.479263 -0.405422 27 O -0.474124 -0.406009 28 O -0.456114 -0.428182 29 O -0.420289 -0.304236 30 O -0.417938 -0.288152 31 O -0.416446 -0.284447 32 O -0.404214 -0.265948 33 O -0.387105 -0.362154 34 V 0.010633 -0.284168 35 V 0.012806 -0.229238 36 V 0.023633 -0.210838 37 V 0.040039 -0.204163 38 V 0.046394 -0.201487 39 V 0.083678 -0.222170 40 V 0.092901 -0.215349 41 V 0.104114 -0.193402 42 V 0.110923 -0.178097 43 V 0.123303 -0.155373 44 V 0.127437 -0.112435 45 V 0.136274 -0.162982 46 V 0.160377 -0.127617 47 V 0.167546 -0.076902 48 V 0.178780 -0.246764 49 V 0.185523 -0.242402 50 V 0.190880 -0.230688 51 V 0.192056 -0.249783 52 V 0.193208 -0.231156 53 V 0.194357 -0.248875 54 V 0.195780 -0.224603 55 V 0.207631 -0.269279 56 V 0.208784 -0.248193 57 V 0.209989 -0.266876 58 V 0.210859 -0.230147 Total kinetic energy from orbitals=-3.966343224293D+01 Exact polarizability: 95.711 4.815 71.905 -10.486 -2.748 60.523 Approx polarizability: 66.757 5.886 52.406 -11.989 -2.101 49.244 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 --- -0.7280 -0.3134 -0.1048 -0.0112 0.3879 0.6300 Low frequencies --- 16.9376 34.3670 40.5490 Diagonal vibrational polarizability: 186.9099900 73.5247579 244.8888894 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 -- 16.9376 34.3670 40.5490 Red. masses -- 6.4669 4.9609 1.0398 Frc consts -- 0.0011 0.0035 0.0010 IR Inten -- 4.3392 0.8892 0.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 -0.03 0.04 0.05 0.00 0.00 0.00 2 1 -0.01 0.02 0.06 -0.08 0.04 0.06 0.00 0.01 0.00 3 6 -0.02 0.02 0.05 0.05 0.03 0.06 0.00 0.00 0.00 4 1 -0.03 0.05 0.06 0.07 0.01 0.11 0.00 0.00 -0.01 5 6 -0.02 -0.03 0.04 0.07 0.05 -0.02 0.00 0.00 -0.01 6 1 -0.04 -0.05 0.04 0.12 0.05 -0.06 0.00 -0.01 -0.01 7 6 0.01 -0.04 0.04 0.00 0.07 -0.04 0.00 0.00 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 0.02 0.07 -0.06 0.02 0.07 0.00 0.00 0.01 10 8 0.18 0.04 0.26 -0.04 0.05 0.18 0.00 0.01 0.02 11 8 -0.10 0.02 -0.16 -0.15 -0.05 -0.06 0.00 0.00 0.00 12 6 0.05 -0.07 0.03 0.04 0.05 -0.06 0.00 0.00 0.00 13 8 0.20 -0.20 0.12 0.01 0.13 -0.10 0.01 -0.01 0.01 14 8 -0.10 0.08 -0.11 0.13 -0.09 0.00 0.00 0.00 0.00 15 6 -0.12 0.12 -0.16 0.23 -0.18 0.02 0.00 0.00 0.01 16 1 0.04 0.07 -0.20 0.23 -0.23 0.01 0.02 -0.02 0.00 17 1 -0.22 0.08 -0.02 0.32 -0.12 0.05 0.00 0.00 0.03 18 1 -0.21 0.23 -0.28 0.23 -0.25 0.01 -0.01 0.01 -0.01 19 6 -0.12 0.02 -0.20 -0.23 -0.08 -0.09 -0.02 0.00 -0.03 20 1 0.06 0.08 -0.18 -0.16 -0.06 -0.08 -0.50 -0.29 -0.16 21 1 -0.24 -0.05 -0.06 -0.33 -0.09 -0.01 0.22 0.34 -0.44 22 1 -0.21 0.03 -0.39 -0.26 -0.13 -0.20 0.22 -0.04 0.48 4 5 6 A A A Frequencies -- 45.0481 90.1172 94.8130 Red. masses -- 1.0350 4.8805 5.0300 Frc consts -- 0.0012 0.0234 0.0266 IR Inten -- 0.0812 0.2976 0.0846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.08 -0.07 0.05 0.00 -0.08 2 1 0.00 -0.01 0.00 0.21 0.12 -0.11 0.15 0.07 -0.11 3 6 0.00 0.00 0.01 -0.10 0.07 -0.13 -0.08 -0.01 -0.13 4 1 0.00 0.00 0.01 -0.14 0.08 -0.29 -0.11 -0.02 -0.28 5 6 0.00 0.00 0.01 -0.16 0.09 0.10 -0.13 0.02 0.08 6 1 0.00 0.01 0.01 -0.27 0.11 0.23 -0.22 0.06 0.19 7 6 0.00 0.00 0.00 0.00 0.03 0.13 0.00 -0.04 0.09 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 -0.01 -0.01 0.05 -0.08 0.07 -0.01 0.00 10 8 -0.01 -0.01 -0.02 -0.15 0.08 -0.12 0.16 0.03 0.20 11 8 0.00 0.00 0.00 0.06 -0.08 0.01 0.00 -0.07 -0.12 12 6 0.00 0.00 0.00 0.06 0.00 0.10 -0.04 0.03 0.02 13 8 0.00 0.01 -0.01 0.20 -0.03 0.14 -0.13 0.21 -0.09 14 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.04 -0.11 0.05 15 6 0.01 -0.01 0.02 0.11 -0.06 -0.09 -0.06 0.04 -0.14 16 1 0.46 -0.34 -0.13 0.15 -0.05 -0.10 0.08 0.15 -0.15 17 1 -0.18 -0.05 0.57 0.18 -0.01 -0.09 -0.20 -0.04 -0.14 18 1 -0.25 0.33 -0.35 0.07 -0.15 -0.14 -0.13 0.11 -0.24 19 6 0.01 0.00 0.00 -0.09 -0.17 0.04 0.09 -0.10 0.12 20 1 0.02 0.01 0.00 -0.16 -0.16 0.06 -0.04 -0.02 0.21 21 1 0.00 -0.01 0.01 -0.16 -0.13 0.07 0.22 -0.18 0.08 22 1 0.00 0.01 -0.02 -0.05 -0.30 0.02 0.15 -0.13 0.24 7 8 9 A A A Frequencies -- 136.3065 164.6148 178.0079 Red. masses -- 3.9031 3.9377 4.9589 Frc consts -- 0.0427 0.0629 0.0926 IR Inten -- 8.1076 3.1921 2.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 0.00 0.04 0.01 0.02 -0.02 -0.04 2 1 0.03 0.14 0.02 -0.10 -0.09 0.06 -0.02 0.02 -0.03 3 6 0.00 0.00 -0.05 -0.03 0.20 0.20 -0.06 0.03 0.00 4 1 -0.02 0.03 -0.08 -0.06 0.39 0.38 -0.08 0.07 -0.02 5 6 -0.01 -0.09 -0.09 -0.02 0.06 0.06 -0.08 0.04 0.08 6 1 -0.03 -0.18 -0.16 -0.03 0.06 0.07 -0.12 0.09 0.17 7 6 0.03 -0.04 0.00 0.01 -0.07 -0.08 -0.01 -0.06 -0.01 8 1 0.01 0.00 -0.02 -0.04 -0.14 -0.08 0.01 -0.15 0.05 9 6 0.05 0.06 0.08 0.04 0.07 -0.07 0.13 0.01 0.05 10 8 -0.05 0.06 -0.02 0.01 0.08 -0.05 0.13 0.01 0.07 11 8 0.12 0.04 0.20 0.03 -0.02 -0.10 0.22 -0.03 0.18 12 6 0.04 -0.07 0.04 0.05 -0.09 -0.10 -0.07 0.03 -0.10 13 8 -0.05 0.03 -0.03 -0.02 -0.11 -0.10 -0.09 0.03 -0.10 14 8 0.11 -0.16 0.09 0.11 -0.05 0.00 -0.15 0.15 -0.15 15 6 -0.11 0.09 -0.10 -0.10 0.06 0.10 0.03 -0.09 0.12 16 1 0.02 0.25 -0.11 -0.17 0.07 0.12 -0.13 -0.29 0.13 17 1 -0.33 -0.06 -0.15 -0.24 -0.02 0.08 0.24 0.05 0.19 18 1 -0.15 0.22 -0.17 -0.04 0.22 0.18 0.10 -0.18 0.22 19 6 -0.13 0.00 -0.13 -0.04 -0.14 0.09 -0.06 -0.10 -0.11 20 1 -0.02 -0.13 -0.25 -0.19 -0.06 0.18 0.00 -0.22 -0.21 21 1 -0.37 0.18 -0.07 -0.03 -0.16 0.10 -0.30 0.09 -0.05 22 1 -0.18 -0.07 -0.29 0.03 -0.27 0.14 -0.08 -0.21 -0.25 10 11 12 A A A Frequencies -- 220.4107 280.7968 289.4811 Red. masses -- 4.2070 4.7741 5.1071 Frc consts -- 0.1204 0.2218 0.2522 IR Inten -- 1.0854 18.9568 20.4836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.06 -0.04 0.00 0.12 -0.17 -0.07 -0.10 2 1 0.04 0.04 -0.08 -0.02 0.03 0.10 -0.22 -0.10 -0.08 3 6 -0.07 -0.06 -0.11 -0.04 -0.12 -0.02 -0.01 -0.05 -0.03 4 1 -0.07 -0.15 -0.25 -0.03 -0.18 -0.09 0.06 -0.22 -0.03 5 6 -0.11 0.08 0.10 -0.03 -0.17 -0.08 0.02 0.23 0.04 6 1 -0.16 0.20 0.27 -0.01 -0.31 -0.24 0.11 0.45 0.19 7 6 -0.03 -0.02 0.02 -0.04 -0.02 0.10 -0.12 0.17 -0.11 8 1 -0.06 -0.17 0.06 -0.07 0.04 0.03 -0.13 0.18 -0.12 9 6 -0.07 -0.08 0.04 0.02 0.07 0.01 -0.04 -0.04 -0.04 10 8 -0.08 -0.07 0.07 0.17 -0.05 -0.15 0.23 -0.14 -0.05 11 8 -0.07 -0.02 0.08 -0.01 0.12 -0.06 0.05 0.06 0.08 12 6 0.10 -0.02 -0.12 0.02 0.00 0.01 -0.05 0.08 -0.02 13 8 0.17 0.02 -0.12 0.18 0.18 -0.04 0.02 -0.11 0.08 14 8 0.16 0.00 -0.05 -0.01 0.01 -0.07 0.09 -0.06 0.10 15 6 -0.06 0.09 0.17 -0.08 -0.01 0.11 0.03 0.05 -0.05 16 1 -0.22 0.04 0.20 -0.20 -0.09 0.13 0.13 0.16 -0.06 17 1 -0.19 0.01 0.17 -0.09 -0.02 0.13 -0.06 -0.01 -0.10 18 1 0.04 0.29 0.31 0.00 0.07 0.22 -0.02 0.06 -0.13 19 6 0.05 0.10 -0.06 -0.17 -0.04 0.13 -0.12 -0.04 0.05 20 1 0.17 0.04 -0.12 -0.35 0.04 0.22 -0.19 -0.06 0.05 21 1 0.08 0.09 -0.08 -0.22 -0.04 0.17 -0.24 0.03 0.09 22 1 -0.02 0.25 -0.07 -0.07 -0.27 0.15 -0.09 -0.20 0.01 13 14 15 A A A Frequencies -- 346.0574 379.9514 453.1087 Red. masses -- 5.1038 3.7227 4.9113 Frc consts -- 0.3601 0.3166 0.5941 IR Inten -- 10.5198 2.0098 7.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.07 0.07 0.03 -0.01 0.18 0.06 -0.14 2 1 -0.13 -0.15 -0.03 0.07 0.12 -0.03 0.31 0.12 -0.17 3 6 0.00 0.08 0.09 0.18 -0.10 -0.09 0.05 0.27 -0.04 4 1 0.02 0.15 0.28 0.23 -0.32 -0.28 -0.04 0.58 0.13 5 6 0.05 0.05 -0.11 0.16 0.11 0.16 0.01 0.05 -0.05 6 1 0.14 0.01 -0.23 0.17 0.34 0.38 -0.11 -0.02 -0.03 7 6 -0.09 0.12 -0.07 0.05 0.00 0.00 0.16 -0.04 -0.04 8 1 -0.02 0.27 -0.09 0.04 -0.06 0.02 0.26 -0.04 0.03 9 6 0.01 -0.02 -0.08 0.03 0.07 0.01 -0.10 -0.11 0.05 10 8 -0.02 0.04 0.07 -0.05 0.09 -0.01 0.09 -0.22 -0.02 11 8 0.09 -0.12 0.02 0.00 0.09 -0.04 -0.13 0.02 0.09 12 6 -0.11 0.05 0.07 -0.03 -0.03 -0.01 0.02 -0.03 0.06 13 8 0.21 0.17 0.09 -0.03 -0.04 0.00 0.00 0.05 0.02 14 8 -0.08 -0.15 0.00 -0.08 -0.12 -0.08 -0.07 -0.03 -0.03 15 6 -0.19 -0.11 0.06 -0.16 -0.13 0.02 -0.07 -0.07 0.00 16 1 -0.26 -0.11 0.08 -0.24 -0.18 0.04 -0.11 -0.10 0.01 17 1 -0.27 -0.16 0.06 -0.20 -0.15 0.04 -0.07 -0.06 0.02 18 1 -0.14 0.00 0.13 -0.10 -0.03 0.11 -0.05 -0.04 0.04 19 6 0.14 -0.07 -0.10 -0.06 0.04 0.04 -0.11 0.08 0.06 20 1 0.24 -0.12 -0.16 -0.12 0.08 0.08 -0.09 0.05 0.04 21 1 0.15 -0.04 -0.12 -0.08 0.03 0.06 -0.10 0.08 0.06 22 1 0.09 0.05 -0.12 -0.02 -0.05 0.04 -0.11 0.10 0.07 16 17 18 A A A Frequencies -- 540.6360 630.0511 660.4001 Red. masses -- 5.5526 4.9289 7.3226 Frc consts -- 0.9562 1.1528 1.8816 IR Inten -- 15.0956 6.3678 5.9425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.21 0.03 0.05 0.05 0.14 -0.06 -0.03 2 1 -0.08 0.45 0.15 0.35 -0.15 0.03 0.12 0.05 -0.05 3 6 -0.05 0.04 -0.04 0.01 0.02 0.02 -0.01 0.02 0.01 4 1 -0.04 -0.10 -0.24 0.00 -0.01 -0.07 -0.10 0.27 0.07 5 6 -0.04 0.10 -0.03 0.01 -0.05 0.00 -0.04 -0.11 0.02 6 1 -0.01 0.09 -0.07 0.03 -0.36 -0.33 -0.07 -0.28 -0.13 7 6 -0.04 0.14 0.01 -0.02 0.16 0.24 0.01 -0.02 0.03 8 1 -0.16 0.16 -0.09 -0.01 0.12 0.22 0.27 -0.16 0.27 9 6 0.10 0.08 0.33 -0.18 -0.01 -0.23 0.16 -0.07 0.16 10 8 0.07 -0.09 -0.17 0.07 0.01 0.05 -0.10 -0.03 0.00 11 8 -0.09 -0.18 -0.03 0.02 -0.02 0.07 0.02 0.08 -0.07 12 6 0.02 0.05 -0.02 0.07 0.17 -0.03 -0.36 0.42 -0.29 13 8 -0.06 -0.06 0.01 -0.14 -0.12 0.05 0.10 -0.12 0.06 14 8 0.01 -0.04 -0.07 0.12 -0.06 -0.20 0.07 -0.08 0.06 15 6 -0.05 -0.04 0.00 -0.03 -0.04 -0.01 -0.01 0.00 0.00 16 1 -0.10 -0.08 0.01 -0.21 -0.17 0.02 0.02 0.02 0.00 17 1 -0.08 -0.06 0.02 -0.14 -0.09 0.06 -0.04 -0.03 -0.02 18 1 0.00 0.05 0.06 0.11 0.25 0.19 -0.01 0.03 -0.01 19 6 0.11 -0.10 -0.06 0.01 -0.01 -0.01 -0.03 0.04 0.02 20 1 0.22 -0.13 -0.12 0.05 -0.04 -0.03 -0.13 0.09 0.08 21 1 0.25 -0.14 -0.13 0.00 0.01 -0.01 -0.08 0.03 0.06 22 1 0.04 0.19 0.01 -0.01 0.04 -0.02 0.03 -0.14 0.01 19 20 21 A A A Frequencies -- 699.6528 814.1142 848.4677 Red. masses -- 5.8733 3.9873 2.0209 Frc consts -- 1.6939 1.5570 0.8572 IR Inten -- 39.4188 25.5939 65.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.17 -0.02 0.14 0.02 0.25 -0.03 -0.05 -0.02 2 1 -0.01 -0.19 0.00 0.22 -0.21 0.26 -0.11 0.00 0.00 3 6 -0.16 -0.06 0.05 -0.16 -0.05 0.08 -0.03 -0.09 -0.02 4 1 -0.13 0.00 0.23 -0.10 -0.48 -0.40 -0.03 0.21 0.45 5 6 -0.08 0.14 -0.14 -0.08 0.13 -0.12 -0.01 -0.06 -0.07 6 1 0.00 0.19 -0.14 -0.05 0.28 0.02 -0.14 0.41 0.54 7 6 0.07 0.13 -0.01 0.21 -0.03 -0.13 0.09 -0.08 -0.04 8 1 0.13 0.26 -0.03 0.22 0.00 -0.11 0.18 0.01 0.02 9 6 0.22 -0.16 0.13 -0.09 -0.02 -0.15 -0.01 0.08 0.00 10 8 -0.16 -0.06 0.05 0.02 0.00 0.03 0.04 0.07 -0.04 11 8 0.09 0.14 -0.12 0.01 0.00 0.03 -0.05 -0.05 0.04 12 6 0.19 0.00 0.14 -0.05 0.04 -0.05 -0.01 0.08 0.03 13 8 -0.11 0.02 0.08 0.04 -0.01 -0.02 -0.02 0.02 0.08 14 8 0.05 -0.01 -0.15 -0.03 0.00 0.07 0.04 -0.02 -0.06 15 6 -0.02 -0.04 -0.01 -0.04 -0.04 0.00 0.02 0.01 -0.01 16 1 -0.17 -0.14 0.01 0.02 0.01 -0.01 -0.08 -0.07 0.01 17 1 -0.10 -0.07 0.05 0.00 -0.01 -0.02 -0.04 -0.02 0.03 18 1 0.10 0.19 0.16 -0.08 -0.13 -0.07 0.10 0.17 0.11 19 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 20 1 -0.20 0.13 0.12 -0.01 0.01 0.01 0.08 -0.05 -0.05 21 1 -0.13 0.04 0.09 0.00 0.00 0.01 0.05 0.00 -0.04 22 1 0.09 -0.33 -0.03 0.00 0.00 0.00 -0.09 0.23 0.04 22 23 24 A A A Frequencies -- 878.2057 895.8367 952.7647 Red. masses -- 1.6235 1.7114 2.7197 Frc consts -- 0.7377 0.8092 1.4546 IR Inten -- 16.1719 11.5793 21.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.04 -0.03 -0.02 0.13 -0.05 -0.12 2 1 0.33 0.18 -0.02 0.31 0.09 -0.08 0.33 -0.20 -0.10 3 6 0.01 -0.05 -0.04 -0.04 -0.14 -0.03 -0.04 0.02 0.15 4 1 -0.10 0.42 0.30 -0.03 0.24 0.59 -0.05 -0.29 -0.39 5 6 0.00 -0.08 -0.03 -0.01 0.12 0.02 -0.01 -0.09 -0.07 6 1 0.02 0.38 0.43 0.21 -0.17 -0.47 0.24 0.34 0.18 7 6 -0.08 0.07 0.02 0.01 0.04 0.04 -0.11 0.10 0.05 8 1 -0.21 0.26 -0.17 0.11 -0.13 0.16 0.01 0.17 0.07 9 6 -0.04 -0.04 -0.03 0.01 0.04 0.00 0.12 0.01 0.00 10 8 -0.02 -0.04 0.03 0.02 0.04 -0.02 0.02 0.05 -0.03 11 8 0.04 0.04 -0.02 -0.03 -0.03 0.02 -0.04 -0.09 0.02 12 6 0.00 -0.03 -0.03 0.02 -0.03 -0.03 0.02 -0.04 -0.01 13 8 0.01 -0.01 -0.04 0.01 -0.02 -0.05 0.00 -0.02 -0.05 14 8 -0.02 0.01 0.03 -0.02 0.01 0.04 -0.01 0.01 0.01 15 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.01 16 1 0.04 0.04 0.00 0.05 0.04 -0.01 0.05 0.05 0.00 17 1 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 18 1 -0.05 -0.08 -0.05 -0.08 -0.13 -0.08 -0.06 -0.09 -0.06 19 6 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.10 0.08 0.06 20 1 -0.05 0.04 0.03 0.04 -0.03 -0.03 0.09 -0.05 -0.06 21 1 -0.02 -0.01 0.02 0.03 0.01 -0.02 0.02 0.05 -0.03 22 1 0.07 -0.17 -0.04 -0.06 0.15 0.03 -0.17 0.38 0.09 25 26 27 A A A Frequencies -- 975.9362 1001.6221 1045.0774 Red. masses -- 2.5552 1.7462 1.0775 Frc consts -- 1.4339 1.0321 0.6934 IR Inten -- 7.6151 27.7283 1.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.04 0.02 0.05 -0.04 0.02 0.03 0.01 2 1 -0.13 -0.10 0.09 0.43 0.41 -0.19 -0.38 -0.14 0.12 3 6 0.00 -0.08 -0.02 -0.04 -0.02 0.08 0.00 -0.02 -0.01 4 1 -0.26 0.42 -0.23 0.10 -0.32 0.08 -0.20 0.33 -0.22 5 6 -0.05 -0.02 0.17 0.00 0.02 -0.04 0.00 -0.02 -0.03 6 1 0.15 -0.26 -0.26 0.31 0.19 -0.12 0.46 0.31 -0.08 7 6 -0.07 0.01 -0.19 -0.06 -0.07 -0.02 -0.03 0.01 0.01 8 1 -0.19 0.20 -0.34 0.06 -0.26 0.14 0.18 -0.39 0.33 9 6 0.03 -0.02 -0.05 -0.05 0.01 0.02 -0.02 0.00 0.00 10 8 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 11 8 0.00 -0.04 0.01 0.00 0.03 0.00 -0.01 0.02 0.01 12 6 -0.05 -0.02 0.06 -0.08 -0.05 0.03 0.02 0.00 0.00 13 8 -0.01 0.04 0.06 0.00 0.02 0.03 0.00 0.00 0.00 14 8 0.01 -0.03 -0.05 -0.01 -0.05 -0.05 0.00 0.00 0.00 15 6 0.07 0.05 -0.01 0.10 0.08 0.00 -0.01 -0.01 0.01 16 1 -0.10 -0.06 0.01 -0.08 -0.06 0.02 0.02 0.03 0.00 17 1 -0.06 -0.02 0.04 -0.03 0.00 0.05 -0.01 -0.01 -0.02 18 1 0.17 0.28 0.15 0.18 0.28 0.15 -0.03 -0.03 -0.03 19 6 -0.05 0.04 0.03 0.04 -0.02 -0.03 0.02 -0.01 -0.01 20 1 0.02 0.01 -0.01 -0.05 0.03 0.03 -0.03 0.02 0.02 21 1 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 22 1 -0.07 0.15 0.04 0.07 -0.17 -0.04 0.03 -0.07 -0.01 28 29 30 A A A Frequencies -- 1066.8183 1068.0109 1072.4223 Red. masses -- 1.3194 1.2619 4.0834 Frc consts -- 0.8847 0.8481 2.7670 IR Inten -- 6.2100 4.7767 10.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.06 0.01 -0.12 2 1 -0.05 0.01 0.02 0.01 0.04 -0.01 0.13 0.45 -0.21 3 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.08 0.13 4 1 0.03 -0.02 0.04 -0.02 0.02 -0.04 -0.03 -0.18 -0.04 5 6 0.01 0.01 -0.02 0.00 0.00 0.01 -0.06 -0.12 0.10 6 1 -0.03 0.01 0.01 0.07 0.02 -0.03 0.06 -0.13 0.00 7 6 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.18 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 0.00 -0.09 0.05 0.04 10 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 11 8 0.06 -0.01 0.03 0.01 0.00 0.01 -0.04 0.05 0.05 12 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.13 0.10 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.06 14 8 -0.02 -0.01 -0.01 0.05 -0.03 0.02 0.10 0.14 0.03 15 6 0.03 0.01 0.01 -0.09 0.07 -0.06 -0.15 -0.19 -0.02 16 1 0.02 0.08 0.02 -0.16 -0.53 -0.09 0.09 0.14 -0.02 17 1 -0.08 -0.06 -0.04 0.51 0.43 0.30 -0.09 -0.13 -0.12 18 1 0.01 0.06 0.00 0.03 -0.29 0.09 -0.18 -0.19 -0.14 19 6 -0.10 0.02 -0.09 -0.01 0.00 -0.02 0.06 -0.06 -0.09 20 1 -0.12 0.46 0.29 -0.03 0.08 0.05 -0.15 0.23 0.17 21 1 0.45 -0.56 -0.06 0.08 -0.10 -0.01 0.10 -0.23 0.02 22 1 0.02 0.17 0.27 0.01 0.01 0.04 0.15 -0.24 0.03 31 32 33 A A A Frequencies -- 1093.2045 1104.2111 1118.5685 Red. masses -- 1.6652 2.5028 1.9639 Frc consts -- 1.1725 1.7979 1.4477 IR Inten -- 18.8655 12.8986 135.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.01 0.11 -0.03 -0.05 -0.03 -0.02 0.00 2 1 -0.37 0.00 0.10 -0.13 -0.50 0.11 0.01 -0.12 0.02 3 6 0.01 -0.02 -0.01 0.01 -0.03 0.01 0.00 0.01 -0.01 4 1 0.26 -0.34 0.42 0.04 -0.07 0.09 -0.04 0.07 -0.05 5 6 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 6 1 -0.35 -0.13 0.14 -0.36 -0.17 0.12 0.08 0.05 -0.02 7 6 -0.08 0.06 -0.06 -0.01 0.11 -0.01 0.02 0.00 0.05 8 1 0.07 -0.40 0.25 0.37 0.29 0.17 0.08 0.20 0.00 9 6 -0.01 -0.02 -0.03 -0.02 0.05 0.04 -0.02 0.03 0.02 10 8 0.00 -0.02 0.01 0.02 0.03 -0.02 0.01 0.02 -0.01 11 8 0.04 -0.07 -0.03 -0.12 0.09 0.08 0.00 -0.11 0.01 12 6 0.03 0.00 0.01 -0.04 -0.07 0.00 -0.05 -0.04 -0.01 13 8 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.02 -0.01 -0.04 14 8 0.00 -0.01 0.00 -0.05 -0.05 -0.01 0.02 0.08 0.08 15 6 -0.01 0.01 0.00 0.05 0.07 0.02 0.01 -0.08 -0.11 16 1 0.00 -0.04 -0.01 -0.01 -0.03 0.01 -0.29 -0.22 -0.02 17 1 0.05 0.05 0.02 0.03 0.05 0.03 -0.16 -0.13 0.10 18 1 -0.01 -0.05 -0.01 0.04 0.03 0.02 0.24 0.37 0.23 19 6 -0.03 0.10 0.03 0.11 -0.11 -0.09 0.02 0.13 -0.02 20 1 -0.06 0.02 -0.01 -0.15 0.13 0.13 -0.28 0.20 0.12 21 1 -0.10 0.10 0.05 -0.03 -0.12 0.05 -0.16 0.03 0.15 22 1 0.03 -0.12 -0.04 0.14 -0.24 -0.01 0.18 -0.43 -0.07 34 35 36 A A A Frequencies -- 1120.4119 1162.3122 1164.2128 Red. masses -- 1.8406 1.5677 1.5539 Frc consts -- 1.3613 1.2479 1.2409 IR Inten -- 23.9263 174.5539 11.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.02 -0.02 0.01 -0.08 -0.07 0.05 2 1 -0.01 -0.01 0.02 -0.16 0.36 -0.04 0.43 0.11 -0.08 3 6 0.01 0.01 -0.01 0.00 -0.02 0.03 0.03 -0.02 0.04 4 1 0.06 -0.06 0.08 -0.07 0.07 -0.11 -0.20 0.32 -0.34 5 6 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.05 0.00 -0.02 6 1 -0.11 -0.03 0.06 -0.06 -0.06 0.03 -0.42 -0.20 0.16 7 6 -0.03 0.05 -0.02 0.02 0.04 -0.01 -0.01 0.08 -0.08 8 1 0.09 -0.18 0.16 0.65 0.43 0.28 0.10 -0.42 0.21 9 6 0.02 -0.02 -0.01 -0.08 0.02 0.02 -0.01 0.02 0.02 10 8 -0.02 -0.02 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 11 8 0.01 0.10 -0.01 0.07 -0.01 -0.05 0.01 -0.03 -0.01 12 6 -0.01 -0.03 0.00 -0.09 -0.08 0.03 0.06 0.01 0.00 13 8 0.01 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 14 8 0.01 0.07 0.08 0.05 0.02 -0.04 -0.05 -0.03 0.02 15 6 0.00 -0.07 -0.11 -0.02 -0.01 0.02 0.02 0.03 0.00 16 1 -0.30 -0.24 -0.02 0.13 0.09 -0.01 -0.06 -0.06 0.01 17 1 -0.15 -0.11 0.12 0.09 0.04 -0.07 -0.03 0.00 0.04 18 1 0.23 0.35 0.23 -0.05 -0.04 -0.05 0.02 -0.01 0.02 19 6 -0.03 -0.12 0.03 -0.03 0.02 0.03 0.00 0.03 0.00 20 1 0.28 -0.20 -0.12 0.12 -0.06 -0.07 -0.03 0.02 0.01 21 1 0.17 -0.03 -0.15 0.08 0.02 -0.06 -0.02 0.00 0.02 22 1 -0.18 0.43 0.07 -0.04 0.05 -0.02 0.02 -0.06 -0.01 37 38 39 A A A Frequencies -- 1181.5525 1207.5613 1227.1164 Red. masses -- 2.5185 2.6895 2.0334 Frc consts -- 2.0716 2.3106 1.8040 IR Inten -- 73.3266 18.9384 139.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.09 0.06 0.07 -0.06 -0.04 -0.06 0.08 2 1 -0.54 0.53 -0.07 -0.30 0.27 -0.03 -0.17 0.66 -0.09 3 6 -0.03 -0.07 0.09 0.00 -0.13 0.12 0.00 0.06 -0.03 4 1 -0.11 0.02 -0.07 -0.26 0.30 -0.29 0.07 -0.08 0.05 5 6 -0.02 -0.02 0.01 0.12 0.15 -0.12 -0.01 -0.03 0.02 6 1 0.01 -0.03 -0.01 -0.53 -0.19 0.10 0.09 0.03 -0.02 7 6 0.08 0.01 0.06 -0.07 -0.10 0.11 0.00 0.04 -0.02 8 1 -0.02 0.29 -0.13 -0.26 -0.03 -0.10 0.20 0.06 0.13 9 6 -0.07 0.01 0.00 0.06 -0.04 -0.06 0.16 -0.08 -0.14 10 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 11 8 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.09 -0.01 0.06 12 6 0.14 0.09 -0.06 -0.08 -0.03 0.02 0.01 0.00 0.00 13 8 0.01 -0.03 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 14 8 -0.15 -0.08 0.08 0.07 0.05 -0.02 -0.01 0.00 0.00 15 6 0.08 0.07 -0.02 -0.03 -0.04 0.00 0.00 0.01 0.00 16 1 -0.25 -0.16 0.04 0.09 0.04 -0.02 0.00 0.01 0.00 17 1 -0.19 -0.08 0.15 0.07 0.02 -0.07 -0.03 -0.01 0.03 18 1 0.08 0.00 0.06 0.01 0.07 0.01 0.02 -0.03 0.02 19 6 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.05 0.00 -0.04 20 1 0.08 -0.03 -0.04 -0.07 0.02 0.03 -0.32 -0.05 0.02 21 1 0.04 0.02 -0.04 -0.07 0.00 0.05 -0.30 -0.11 0.30 22 1 -0.01 0.00 -0.02 0.00 0.04 0.03 0.01 0.18 0.13 40 41 42 A A A Frequencies -- 1237.0387 1237.7919 1246.9156 Red. masses -- 1.0572 1.0568 1.0779 Frc consts -- 0.9531 0.9540 0.9874 IR Inten -- 30.1309 30.8400 37.4610 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 0.01 0.00 2 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 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 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 9 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 15 6 0.00 0.00 0.00 -0.04 0.04 -0.03 0.03 -0.01 -0.05 16 1 0.01 0.00 0.00 0.54 -0.05 -0.16 -0.30 0.50 0.13 17 1 -0.01 -0.01 0.01 -0.35 -0.17 0.09 -0.15 0.00 0.69 18 1 0.01 -0.01 0.02 0.34 -0.38 0.50 -0.02 -0.35 -0.06 19 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.55 -0.08 0.06 0.03 0.01 0.00 -0.02 -0.03 -0.02 21 1 0.34 -0.09 -0.17 0.00 0.01 -0.01 -0.01 -0.04 0.04 22 1 -0.31 0.10 -0.64 0.01 -0.01 0.01 0.00 0.02 0.02 43 44 45 A A A Frequencies -- 1248.5621 1290.7871 1322.0579 Red. masses -- 1.1559 2.4944 3.0824 Frc consts -- 1.0617 2.4487 3.1742 IR Inten -- 62.8756 143.7947 16.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.12 0.24 -0.02 -0.12 0.18 -0.09 2 1 -0.04 0.17 -0.02 0.32 -0.36 0.02 0.01 -0.09 -0.03 3 6 0.00 0.02 -0.01 0.01 -0.07 0.03 0.00 -0.09 0.07 4 1 0.02 -0.02 0.01 -0.04 0.03 -0.01 -0.07 0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.07 -0.08 0.05 6 1 0.01 0.00 0.00 -0.01 -0.03 0.01 0.05 0.00 0.05 7 6 -0.01 0.01 0.00 -0.07 -0.12 -0.05 0.23 0.17 0.01 8 1 0.02 -0.01 0.02 0.56 0.41 0.20 -0.23 -0.29 -0.12 9 6 0.05 -0.02 -0.04 0.11 -0.06 -0.04 0.07 -0.03 -0.02 10 8 0.01 0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.01 11 8 -0.04 -0.01 0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 0.09 0.07 -0.01 -0.09 -0.06 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 14 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.03 -0.02 15 6 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.01 16 1 -0.04 0.05 0.01 -0.09 -0.19 0.00 0.23 0.37 -0.02 17 1 -0.01 0.00 0.07 -0.11 -0.08 -0.10 0.31 0.20 0.15 18 1 -0.01 -0.02 -0.01 -0.05 -0.07 -0.06 0.12 0.27 0.18 19 6 -0.03 -0.04 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.01 20 1 0.30 0.44 0.29 -0.04 0.10 0.08 -0.13 0.17 0.15 21 1 0.16 0.48 -0.46 -0.05 0.08 -0.02 -0.17 0.16 0.01 22 1 0.00 -0.27 -0.17 -0.03 0.07 0.01 -0.06 0.22 0.04 46 47 48 A A A Frequencies -- 1334.3525 1337.4143 1717.0589 Red. masses -- 1.2166 1.4785 7.0348 Frc consts -- 1.2763 1.5582 12.2201 IR Inten -- 80.6729 72.6187 0.5713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.05 -0.02 0.00 -0.05 0.03 2 1 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.05 0.06 0.02 3 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.50 -0.08 0.12 4 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.39 0.22 -0.15 5 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.49 0.10 -0.14 6 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.17 0.32 -0.30 7 6 -0.01 -0.01 -0.01 0.08 0.07 0.01 -0.03 -0.05 0.02 8 1 0.05 0.04 0.02 -0.12 -0.13 -0.05 -0.02 0.09 0.00 9 6 0.04 -0.02 -0.03 0.05 -0.02 -0.02 -0.02 -0.04 0.01 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 11 8 -0.05 0.02 0.03 -0.03 0.01 0.02 0.00 0.00 0.00 12 6 0.02 0.02 0.00 -0.08 -0.05 0.01 0.01 0.00 -0.02 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 8 -0.03 -0.02 0.01 0.05 0.03 -0.02 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.01 0.05 0.05 0.02 0.00 0.00 0.00 16 1 0.16 0.24 -0.02 -0.26 -0.39 0.03 0.00 0.00 0.00 17 1 0.23 0.14 0.10 -0.38 -0.23 -0.15 0.00 0.00 0.00 18 1 0.09 0.23 0.15 -0.15 -0.39 -0.25 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 0.25 -0.31 -0.29 0.15 -0.17 -0.17 0.00 0.00 0.00 21 1 0.36 -0.33 -0.04 0.21 -0.19 -0.02 0.00 0.00 0.00 22 1 0.11 -0.47 -0.08 0.06 -0.28 -0.05 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1810.5423 1826.2309 2672.5904 Red. masses -- 12.7041 11.7844 1.0910 Frc consts -- 24.5365 23.1562 4.5913 IR Inten -- 445.8827 317.6759 45.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 2 1 0.07 0.02 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 4 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 5 6 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.03 -0.03 0.01 0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.02 -0.02 -0.06 -0.06 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 0.22 0.73 -0.22 0.04 0.16 -0.04 0.00 0.00 0.00 10 8 -0.17 -0.46 0.17 -0.03 -0.10 0.03 0.00 0.00 0.00 11 8 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.03 -0.07 -0.16 -0.11 0.35 0.67 0.00 0.00 0.00 13 8 -0.02 0.04 0.10 0.10 -0.20 -0.44 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 0.05 -0.06 16 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.16 -0.07 0.68 17 1 0.01 0.00 -0.01 -0.05 -0.03 0.02 0.34 -0.59 0.06 18 1 0.01 0.02 0.01 -0.05 -0.09 -0.05 -0.01 0.03 -0.03 19 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.01 20 1 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.07 -0.09 21 1 0.05 -0.01 -0.03 0.01 -0.01 -0.01 -0.06 -0.05 -0.07 22 1 0.04 -0.11 -0.03 0.01 -0.03 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2672.6565 2689.2216 2689.4721 Red. masses -- 1.0910 1.0916 1.0919 Frc consts -- 4.5916 4.6513 4.6534 IR Inten -- 78.5335 94.1047 29.8398 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 0.01 -0.01 -0.01 -0.05 0.01 0.01 0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 0.02 0.05 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 -0.05 0.02 0.05 -0.03 0.01 0.03 16 1 -0.02 0.01 -0.11 -0.13 0.06 -0.37 -0.07 0.04 -0.21 17 1 -0.06 0.10 -0.01 0.18 -0.34 0.08 0.11 -0.20 0.05 18 1 0.00 0.00 0.01 0.54 0.00 -0.37 0.31 0.00 -0.21 19 6 0.04 -0.01 0.08 -0.03 -0.03 0.01 0.05 0.05 -0.02 20 1 -0.09 0.43 -0.54 -0.05 0.13 -0.19 0.09 -0.22 0.32 21 1 -0.37 -0.35 -0.47 0.11 0.10 0.17 -0.19 -0.17 -0.30 22 1 0.00 -0.01 0.05 0.33 0.11 -0.14 -0.57 -0.19 0.25 55 56 57 A A A Frequencies -- 2691.9908 2704.7643 2755.9360 Red. masses -- 1.0660 1.0667 1.0222 Frc consts -- 4.5515 4.5976 4.5742 IR Inten -- 63.5681 185.1082 42.1670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 0.00 -0.01 -0.04 0.00 0.00 0.00 2 1 0.14 0.18 0.79 0.10 0.12 0.54 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 0.02 0.01 0.00 -0.02 -0.01 0.01 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 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 -0.03 0.01 0.03 0.03 -0.02 -0.05 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 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 16 1 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.08 0.05 -0.34 17 1 0.01 -0.02 0.01 -0.01 0.02 0.00 0.19 -0.31 0.05 18 1 0.04 0.00 -0.03 -0.01 0.00 0.01 -0.36 0.01 0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 20 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.05 0.23 -0.31 21 1 0.02 0.02 0.03 0.01 0.01 0.01 0.22 0.19 0.28 22 1 0.04 0.01 -0.02 0.00 0.00 0.00 -0.41 -0.15 0.18 58 59 60 A A A Frequencies -- 2756.2845 2783.8475 2798.0395 Red. masses -- 1.0222 1.0775 1.1026 Frc consts -- 4.5756 4.9198 5.0862 IR Inten -- 15.2121 152.0363 100.6752 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 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.01 4 1 0.01 0.01 0.00 0.70 0.28 -0.18 0.57 0.23 -0.14 5 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.04 -0.04 0.04 6 1 -0.01 0.01 -0.01 0.32 -0.39 0.38 -0.39 0.48 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.05 0.37 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.21 0.34 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.39 -0.01 -0.28 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.21 -0.29 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.20 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.14 0.16 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1273.574962604.378503295.53570 X 0.99994 0.00472 -0.00940 Y -0.00455 0.99983 0.01771 Z 0.00948 -0.01767 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) 0.06801 0.03326 0.02628 Rotational constants (GHZ): 1.41707 0.69296 0.54763 Zero-point vibrational energy 413449.1 (Joules/Mol) 98.81670 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.37 49.45 58.34 64.81 129.66 (Kelvin) 136.41 196.11 236.84 256.11 317.12 404.00 416.50 497.90 546.66 651.92 777.85 906.50 950.17 1006.64 1171.33 1220.75 1263.54 1288.91 1370.81 1404.15 1441.11 1503.63 1534.91 1536.63 1542.97 1572.88 1588.71 1609.37 1612.02 1672.31 1675.04 1699.99 1737.41 1765.54 1779.82 1780.90 1794.03 1796.40 1857.15 1902.14 1919.83 1924.24 2470.46 2604.96 2627.54 3845.26 3845.35 3869.19 3869.55 3873.17 3891.55 3965.17 3965.67 4005.33 4025.75 Zero-point correction= 0.157474 (Hartree/Particle) Thermal correction to Energy= 0.170884 Thermal correction to Enthalpy= 0.171829 Thermal correction to Gibbs Free Energy= 0.114178 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= -0.092947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.232 45.215 121.336 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 49.265 Vibration 1 0.593 1.986 6.964 Vibration 2 0.594 1.983 5.560 Vibration 3 0.594 1.981 5.232 Vibration 4 0.595 1.979 5.024 Vibration 5 0.602 1.956 3.658 Vibration 6 0.603 1.953 3.558 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 0.303228D-52 -52.518230 -120.927694 Total V=0 0.821920D+20 19.914830 45.855590 Vib (Bot) 0.293931D-66 -66.531755 -153.195026 Vib (Bot) 1 0.122312D+02 1.087469 2.503989 Vib (Bot) 2 0.602286D+01 0.779803 1.795563 Vib (Bot) 3 0.510233D+01 0.707769 1.629698 Vib (Bot) 4 0.459104D+01 0.661911 1.524106 Vib (Bot) 5 0.228148D+01 0.358217 0.824826 Vib (Bot) 6 0.216667D+01 0.335792 0.773191 Vib (Bot) 7 0.149322D+01 0.174124 0.400935 Vib (Bot) 8 0.122635D+01 0.088614 0.204040 Vib (Bot) 9 0.112910D+01 0.052731 0.121418 Vib (Bot) 10 0.897278D+00 -0.047073 -0.108389 Vib (Bot) 11 0.684413D+00 -0.164682 -0.379194 Vib (Bot) 12 0.660794D+00 -0.179934 -0.414313 Vib (Bot) 13 0.534506D+00 -0.272047 -0.626412 Vib (Bot) 14 0.475881D+00 -0.322501 -0.742587 Vib (Bot) 15 0.377512D+00 -0.423069 -0.974153 Vib (Bot) 16 0.292877D+00 -0.533315 -1.228004 Vib (V=0) 0.796720D+06 5.901306 13.588258 Vib (V=0) 1 0.127414D+02 1.105217 2.544857 Vib (V=0) 2 0.654358D+01 0.815815 1.878485 Vib (V=0) 3 0.562677D+01 0.750259 1.727536 Vib (V=0) 4 0.511818D+01 0.709116 1.632800 Vib (V=0) 5 0.283563D+01 0.452650 1.042264 Vib (V=0) 6 0.272361D+01 0.435145 1.001959 Vib (V=0) 7 0.207471D+01 0.316957 0.729821 Vib (V=0) 8 0.182436D+01 0.261110 0.601229 Vib (V=0) 9 0.173485D+01 0.239262 0.550922 Vib (V=0) 10 0.152718D+01 0.183892 0.423426 Vib (V=0) 11 0.134760D+01 0.129560 0.298323 Vib (V=0) 12 0.132864D+01 0.123408 0.284158 Vib (V=0) 13 0.123191D+01 0.090580 0.208568 Vib (V=0) 14 0.119026D+01 0.075643 0.174174 Vib (V=0) 15 0.112651D+01 0.051735 0.119125 Vib (V=0) 16 0.107946D+01 0.033208 0.076463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.118351D+07 6.073174 13.983999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003249 0.000004094 -0.000001481 2 1 0.000000025 0.000000444 -0.000001940 3 6 -0.000004121 0.000008939 0.000007244 4 1 -0.000001466 -0.000004731 -0.000002153 5 6 -0.000000156 -0.000011235 -0.000000635 6 1 0.000002207 0.000003252 0.000003462 7 6 -0.000000421 -0.000006573 -0.000005274 8 1 -0.000001034 0.000001682 0.000000655 9 6 -0.000002996 -0.000001607 0.000001070 10 8 0.000001209 0.000001811 -0.000001048 11 8 -0.000000181 0.000001512 0.000000228 12 6 0.000013074 0.000004347 -0.000006985 13 8 -0.000003223 -0.000000295 0.000001761 14 8 -0.000007116 -0.000001430 0.000005545 15 6 0.000002436 0.000002382 0.000000244 16 1 -0.000000781 -0.000000517 -0.000000423 17 1 -0.000000246 -0.000000705 0.000000357 18 1 -0.000000689 -0.000000305 -0.000000350 19 6 0.000001688 0.000000295 -0.000000825 20 1 0.000000179 -0.000000449 0.000000322 21 1 -0.000000491 -0.000000698 -0.000000495 22 1 -0.000001147 -0.000000213 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013074 RMS 0.000003523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008341 RMS 0.000001593 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 --- 0.01019 0.01273 0.01534 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 0.08358 Eigenvalues --- 0.11361 0.11402 0.13460 0.13818 0.14279 Eigenvalues --- 0.14295 0.14853 0.14875 0.16289 0.17055 Eigenvalues --- 0.17489 0.21312 0.21523 0.21948 0.23219 Eigenvalues --- 0.25770 0.25868 0.25885 0.26073 0.26298 Eigenvalues --- 0.26318 0.27683 0.27704 0.27723 0.28683 Eigenvalues --- 0.33028 0.36378 0.36905 0.39874 0.42235 Eigenvalues --- 0.50438 0.50621 0.63166 0.91834 0.92342 Angle between quadratic step and forces= 81.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040614 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10273 0.00000 0.00000 -0.00001 -0.00001 2.10272 R2 2.88704 -0.00001 0.00000 -0.00001 -0.00001 2.88703 R3 2.98632 0.00000 0.00000 0.00000 0.00000 2.98632 R4 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R5 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R6 2.53597 -0.00001 0.00000 -0.00001 -0.00001 2.53597 R7 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R8 2.88860 0.00000 0.00000 -0.00001 -0.00001 2.88859 R9 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 R10 2.84826 0.00000 0.00000 -0.00002 -0.00002 2.84824 R11 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R12 2.59544 0.00000 0.00000 0.00000 0.00000 2.59545 R13 2.74939 0.00000 0.00000 0.00000 0.00000 2.74939 R14 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R15 2.60160 0.00001 0.00000 0.00003 0.00003 2.60163 R16 2.74709 0.00000 0.00000 -0.00001 -0.00001 2.74708 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R18 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R19 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R20 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R21 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R22 2.06875 0.00000 0.00000 -0.00001 -0.00001 2.06875 A1 1.98919 0.00000 0.00000 -0.00001 -0.00001 1.98918 A2 1.96259 0.00000 0.00000 0.00000 0.00000 1.96260 A3 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A4 1.49267 0.00000 0.00000 0.00000 0.00000 1.49268 A5 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 A6 2.05108 0.00000 0.00000 -0.00002 -0.00002 2.05107 A7 2.23442 0.00000 0.00000 -0.00001 -0.00001 2.23440 A8 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A9 2.39918 0.00000 0.00000 0.00001 0.00001 2.39919 A10 2.39381 0.00000 0.00000 -0.00002 -0.00002 2.39379 A11 1.64815 0.00000 0.00000 0.00000 0.00000 1.64816 A12 2.24120 0.00000 0.00000 0.00001 0.00001 2.24122 A13 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A14 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A15 2.04221 0.00000 0.00000 0.00002 0.00002 2.04222 A16 2.00210 0.00000 0.00000 -0.00001 -0.00001 2.00209 A17 2.00231 0.00000 0.00000 0.00001 0.00001 2.00232 A18 1.92677 0.00000 0.00000 -0.00001 -0.00001 1.92676 A19 2.23468 0.00000 0.00000 0.00001 0.00001 2.23468 A20 1.90957 0.00000 0.00000 -0.00001 -0.00001 1.90956 A21 2.13741 0.00000 0.00000 0.00000 0.00000 2.13741 A22 2.03289 0.00000 0.00000 0.00000 0.00000 2.03289 A23 2.27274 0.00000 0.00000 0.00004 0.00004 2.27277 A24 1.87282 0.00000 0.00000 -0.00002 -0.00002 1.87280 A25 2.13709 0.00000 0.00000 -0.00002 -0.00002 2.13707 A26 2.03822 0.00000 0.00000 0.00001 0.00001 2.03824 A27 1.92506 0.00000 0.00000 0.00007 0.00007 1.92513 A28 1.89378 0.00000 0.00000 -0.00008 -0.00008 1.89370 A29 1.79245 0.00000 0.00000 0.00004 0.00004 1.79248 A30 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A31 1.95777 0.00000 0.00000 -0.00002 -0.00002 1.95775 A32 1.95378 0.00000 0.00000 0.00000 0.00000 1.95377 A33 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A34 1.89641 0.00000 0.00000 0.00001 0.00001 1.89642 A35 1.78951 0.00000 0.00000 0.00000 0.00000 1.78951 A36 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A37 1.95854 0.00000 0.00000 0.00000 0.00000 1.95853 A38 1.95423 0.00000 0.00000 0.00000 0.00000 1.95423 D1 1.19418 0.00000 0.00000 0.00015 0.00015 1.19433 D2 -1.95825 0.00000 0.00000 0.00001 0.00001 -1.95824 D3 -3.12369 0.00000 0.00000 0.00016 0.00016 -3.12353 D4 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D5 -1.04877 0.00000 0.00000 0.00014 0.00014 -1.04863 D6 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 D7 1.98553 0.00000 0.00000 -0.00003 -0.00003 1.98550 D8 -0.02063 0.00000 0.00000 -0.00001 -0.00001 -0.02064 D9 -2.28122 0.00000 0.00000 -0.00001 -0.00001 -2.28123 D10 -0.00620 0.00000 0.00000 -0.00001 -0.00001 -0.00621 D11 -2.01236 0.00000 0.00000 0.00000 0.00000 -2.01235 D12 2.01024 0.00000 0.00000 0.00000 0.00000 2.01024 D13 -2.08784 0.00000 0.00000 -0.00002 -0.00002 -2.08786 D14 2.18919 0.00000 0.00000 0.00000 0.00000 2.18918 D15 -0.07140 0.00000 0.00000 0.00000 0.00000 -0.07141 D16 1.23335 0.00000 0.00000 0.00001 0.00001 1.23336 D17 -1.84927 0.00000 0.00000 0.00000 0.00000 -1.84926 D18 -2.76033 0.00000 0.00000 0.00001 0.00001 -2.76032 D19 0.44023 0.00000 0.00000 0.00001 0.00001 0.44024 D20 -1.01205 0.00000 0.00000 0.00001 0.00001 -1.01205 D21 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 D22 3.14113 0.00000 0.00000 -0.00018 -0.00018 3.14095 D23 -0.00730 0.00000 0.00000 -0.00001 -0.00001 -0.00732 D24 -0.01309 0.00000 0.00000 -0.00035 -0.00035 -0.01344 D25 3.12166 0.00000 0.00000 -0.00018 -0.00018 3.12148 D26 0.00706 0.00000 0.00000 0.00001 0.00001 0.00707 D27 1.97740 0.00000 0.00000 0.00001 0.00001 1.97741 D28 -2.04794 0.00000 0.00000 -0.00001 -0.00001 -2.04795 D29 -3.14047 0.00000 0.00000 0.00016 0.00016 -3.14031 D30 -1.17013 0.00000 0.00000 0.00015 0.00015 -1.16998 D31 1.08771 0.00000 0.00000 0.00014 0.00014 1.08785 D32 -1.08862 0.00000 0.00000 -0.00010 -0.00010 -1.08872 D33 2.08817 0.00000 0.00000 -0.00008 -0.00008 2.08809 D34 0.62104 0.00000 0.00000 -0.00008 -0.00008 0.62096 D35 -2.48536 0.00000 0.00000 -0.00006 -0.00006 -2.48542 D36 2.91563 0.00000 0.00000 -0.00010 -0.00010 2.91553 D37 -0.19077 0.00000 0.00000 -0.00008 -0.00008 -0.19085 D38 -3.12950 0.00000 0.00000 -0.00001 -0.00001 -3.12951 D39 0.06714 0.00000 0.00000 -0.00001 -0.00001 0.06713 D40 -0.87954 0.00000 0.00000 -0.00006 -0.00006 -0.87960 D41 1.24415 0.00000 0.00000 -0.00006 -0.00006 1.24410 D42 -2.96811 0.00000 0.00000 -0.00006 -0.00006 -2.96817 D43 -3.09289 0.00000 0.00000 0.00005 0.00005 -3.09284 D44 0.08055 0.00000 0.00000 0.00007 0.00007 0.08062 D45 -0.84686 0.00000 0.00000 0.00129 0.00129 -0.84557 D46 1.27602 0.00000 0.00000 0.00127 0.00127 1.27730 D47 -2.93643 0.00000 0.00000 0.00125 0.00125 -2.93517 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-2.635341D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-DESKTOP-0NHBH3N|Freq|RPM6|ZDO|C8H10O4|JOS|03-Dec-2017|0||#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.0062879127,0.8346483152,0.5850185809|H,1.3704602109, 1.1696640009,1.5816511897|C,1.494211148,1.6985805567,-0.5767006359|H,2 .4860346757,1.7920784335,-0.9533477515|C,0.2781293014,2.1897376706,-0. 860985074|H,-0.1452676624,2.8650972421,-1.5658913716|C,-0.4278544673,1 .4040530737,0.2439371036|H,-0.8463851984,2.0281017754,1.0631987089|C,1 .2044573248,-0.6538615886,0.488079005|O,0.6059035636,-1.5238300889,1.0 736380432|O,2.2626818318,-0.9200828558,-0.3459778527|C,-1.4578507024,0 .4175385312,-0.2435552381|O,-1.4676750387,-0.2732929611,-1.2314098419| 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:37:17 2017.