Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_ 4pi_pdt_fw.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -1.7128 0.53633 0. C -1.17779 1.78762 0.69315 C -2.37347 2.15799 1.17579 C -3.12235 0.96934 0.56907 C -1.18611 -0.79962 0.455 H -1.66344 0.57707 -1.1097 H -0.17562 2.14403 0.72861 H -2.76633 2.94379 1.77791 O -1.34193 -1.85852 -0.11256 O -0.47209 -0.67481 1.6114 C 0.01181 -1.90437 2.22489 H 0.83204 -1.55004 2.85829 H -0.80761 -2.32538 2.81775 H 0.35369 -2.61324 1.46316 H -3.83755 1.25531 -0.22934 C -3.7988 0.07011 1.57559 O -4.49347 -1.03444 1.12444 O -3.84631 0.23913 2.76825 C -4.49417 -1.40427 -0.27241 H -4.88896 -0.59548 -0.88937 H -3.48624 -1.71627 -0.57937 H -5.17538 -2.26754 -0.27758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 estimate D2E/DX2 ! ! R2 R(1,4) 1.5806 estimate D2E/DX2 ! ! R3 R(1,5) 1.5064 estimate D2E/DX2 ! ! R4 R(1,6) 1.1115 estimate D2E/DX2 ! ! R5 R(2,3) 1.3415 estimate D2E/DX2 ! ! R6 R(2,7) 1.0643 estimate D2E/DX2 ! ! R7 R(3,4) 1.5303 estimate D2E/DX2 ! ! R8 R(3,8) 1.0651 estimate D2E/DX2 ! ! R9 R(4,15) 1.1094 estimate D2E/DX2 ! ! R10 R(4,16) 1.5097 estimate D2E/DX2 ! ! R11 R(5,9) 1.2115 estimate D2E/DX2 ! ! R12 R(5,10) 1.3648 estimate D2E/DX2 ! ! R13 R(10,11) 1.4568 estimate D2E/DX2 ! ! R14 R(11,12) 1.0952 estimate D2E/DX2 ! ! R15 R(11,13) 1.0955 estimate D2E/DX2 ! ! R16 R(11,14) 1.0953 estimate D2E/DX2 ! ! R17 R(16,17) 1.3806 estimate D2E/DX2 ! ! R18 R(16,18) 1.2055 estimate D2E/DX2 ! ! R19 R(17,19) 1.445 estimate D2E/DX2 ! ! R20 R(19,20) 1.0912 estimate D2E/DX2 ! ! R21 R(19,21) 1.0989 estimate D2E/DX2 ! ! R22 R(19,22) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.6724 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.8429 estimate D2E/DX2 ! ! A3 A(2,1,6) 114.0495 estimate D2E/DX2 ! ! A4 A(4,1,5) 116.4889 estimate D2E/DX2 ! ! A5 A(4,1,6) 112.8929 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.5736 estimate D2E/DX2 ! ! A7 A(1,2,3) 94.4306 estimate D2E/DX2 ! ! A8 A(1,2,7) 128.2713 estimate D2E/DX2 ! ! A9 A(3,2,7) 137.2932 estimate D2E/DX2 ! ! A10 A(2,3,4) 94.5361 estimate D2E/DX2 ! ! A11 A(2,3,8) 137.377 estimate D2E/DX2 ! ! A12 A(4,3,8) 128.0756 estimate D2E/DX2 ! ! A13 A(1,4,3) 85.3608 estimate D2E/DX2 ! ! A14 A(1,4,15) 112.7324 estimate D2E/DX2 ! ! A15 A(1,4,16) 118.4531 estimate D2E/DX2 ! ! A16 A(3,4,15) 113.6159 estimate D2E/DX2 ! ! A17 A(3,4,16) 114.6829 estimate D2E/DX2 ! ! A18 A(15,4,16) 110.1502 estimate D2E/DX2 ! ! A19 A(1,5,9) 126.0641 estimate D2E/DX2 ! ! A20 A(1,5,10) 110.9618 estimate D2E/DX2 ! ! A21 A(9,5,10) 122.9683 estimate D2E/DX2 ! ! A22 A(5,10,11) 116.9624 estimate D2E/DX2 ! ! A23 A(10,11,12) 102.6648 estimate D2E/DX2 ! ! A24 A(10,11,13) 107.6852 estimate D2E/DX2 ! ! A25 A(10,11,14) 110.9195 estimate D2E/DX2 ! ! A26 A(12,11,13) 111.8091 estimate D2E/DX2 ! ! A27 A(12,11,14) 112.1999 estimate D2E/DX2 ! ! A28 A(13,11,14) 111.1688 estimate D2E/DX2 ! ! A29 A(4,16,17) 118.9543 estimate D2E/DX2 ! ! A30 A(4,16,18) 126.4215 estimate D2E/DX2 ! ! A31 A(17,16,18) 114.5591 estimate D2E/DX2 ! ! A32 A(16,17,19) 121.3925 estimate D2E/DX2 ! ! A33 A(17,19,20) 110.919 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.0149 estimate D2E/DX2 ! ! A35 A(17,19,22) 101.8745 estimate D2E/DX2 ! ! A36 A(20,19,21) 112.605 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.7986 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.1204 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.073 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 179.2355 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -117.8409 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.4676 estimate D2E/DX2 ! ! D5 D(6,1,2,3) 113.0954 estimate D2E/DX2 ! ! D6 D(6,1,2,7) -67.5961 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.064 estimate D2E/DX2 ! ! D8 D(2,1,4,15) 113.753 estimate D2E/DX2 ! ! D9 D(2,1,4,16) -115.5659 estimate D2E/DX2 ! ! D10 D(5,1,4,3) 119.1165 estimate D2E/DX2 ! ! D11 D(5,1,4,15) -127.1945 estimate D2E/DX2 ! ! D12 D(5,1,4,16) 3.4866 estimate D2E/DX2 ! ! D13 D(6,1,4,3) -114.2464 estimate D2E/DX2 ! ! D14 D(6,1,4,15) -0.5574 estimate D2E/DX2 ! ! D15 D(6,1,4,16) 130.1237 estimate D2E/DX2 ! ! D16 D(2,1,5,9) -167.8912 estimate D2E/DX2 ! ! D17 D(2,1,5,10) 11.2493 estimate D2E/DX2 ! ! D18 D(4,1,5,9) 92.4446 estimate D2E/DX2 ! ! D19 D(4,1,5,10) -88.4149 estimate D2E/DX2 ! ! D20 D(6,1,5,9) -36.309 estimate D2E/DX2 ! ! D21 D(6,1,5,10) 142.8314 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 0.0754 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 178.8487 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -179.1242 estimate D2E/DX2 ! ! D25 D(7,2,3,8) -0.3508 estimate D2E/DX2 ! ! D26 D(2,3,4,1) -0.0729 estimate D2E/DX2 ! ! D27 D(2,3,4,15) -112.8816 estimate D2E/DX2 ! ! D28 D(2,3,4,16) 119.1872 estimate D2E/DX2 ! ! D29 D(8,3,4,1) -179.0177 estimate D2E/DX2 ! ! D30 D(8,3,4,15) 68.1736 estimate D2E/DX2 ! ! D31 D(8,3,4,16) -59.7575 estimate D2E/DX2 ! ! D32 D(1,4,16,17) -81.1192 estimate D2E/DX2 ! ! D33 D(1,4,16,18) 101.9833 estimate D2E/DX2 ! ! D34 D(3,4,16,17) -179.6188 estimate D2E/DX2 ! ! D35 D(3,4,16,18) 3.4836 estimate D2E/DX2 ! ! D36 D(15,4,16,17) 50.7181 estimate D2E/DX2 ! ! D37 D(15,4,16,18) -126.1795 estimate D2E/DX2 ! ! D38 D(1,5,10,11) 175.4009 estimate D2E/DX2 ! ! D39 D(9,5,10,11) -5.4273 estimate D2E/DX2 ! ! D40 D(5,10,11,12) 159.0277 estimate D2E/DX2 ! ! D41 D(5,10,11,13) -82.8523 estimate D2E/DX2 ! ! D42 D(5,10,11,14) 38.9953 estimate D2E/DX2 ! ! D43 D(4,16,17,19) 5.0816 estimate D2E/DX2 ! ! D44 D(18,16,17,19) -177.6628 estimate D2E/DX2 ! ! D45 D(16,17,19,20) -58.8731 estimate D2E/DX2 ! ! D46 D(16,17,19,21) 66.3799 estimate D2E/DX2 ! ! D47 D(16,17,19,22) -176.8313 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 -1.712803 0.536332 0.000000 2 6 0 -1.177792 1.787617 0.693153 3 6 0 -2.373467 2.157987 1.175785 4 6 0 -3.122352 0.969344 0.569069 5 6 0 -1.186113 -0.799620 0.455000 6 1 0 -1.663440 0.577070 -1.109699 7 1 0 -0.175618 2.144028 0.728610 8 1 0 -2.766330 2.943788 1.777906 9 8 0 -1.341933 -1.858523 -0.112563 10 8 0 -0.472093 -0.674811 1.611403 11 6 0 0.011814 -1.904374 2.224889 12 1 0 0.832039 -1.550041 2.858293 13 1 0 -0.807606 -2.325381 2.817752 14 1 0 0.353689 -2.613241 1.463162 15 1 0 -3.837548 1.255307 -0.229338 16 6 0 -3.798803 0.070106 1.575586 17 8 0 -4.493466 -1.034439 1.124438 18 8 0 -3.846312 0.239133 2.768253 19 6 0 -4.494172 -1.404273 -0.272410 20 1 0 -4.888962 -0.595481 -0.889371 21 1 0 -3.486243 -1.716275 -0.579372 22 1 0 -5.175377 -2.267537 -0.277582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527224 0.000000 3 C 2.109197 1.341546 0.000000 4 C 1.580559 2.113358 1.530296 0.000000 5 C 1.506385 2.598188 3.267534 2.625122 0.000000 6 H 1.111543 2.225209 2.868253 2.258443 2.138083 7 H 2.340619 1.064255 2.242922 3.176252 3.124264 8 H 3.172808 2.244298 1.065070 2.342321 4.273204 9 O 2.426014 3.737708 4.342379 3.410476 1.211480 10 O 2.367034 2.721166 3.439438 3.288401 1.364797 11 C 3.725786 4.170393 4.826278 4.563222 2.405830 12 H 4.358786 4.457265 5.182236 5.217763 3.226745 13 H 4.116857 4.644105 5.024795 4.611923 2.837924 14 H 4.041168 4.722912 5.503143 5.071211 2.583912 15 H 2.254787 2.865073 2.220976 1.109384 3.423617 16 C 2.655416 3.255492 2.559428 1.509732 2.972925 17 O 3.385819 4.375352 3.832573 2.490690 3.382583 18 O 3.507622 3.718177 2.896071 2.427702 3.675161 19 C 3.402377 4.703068 4.391396 2.867758 3.440637 20 H 3.487114 4.685757 4.263117 2.774281 3.944629 21 H 2.924893 4.384692 4.396448 2.943447 2.683427 22 H 4.464096 5.776442 5.435829 3.925446 4.313431 6 7 8 9 10 6 H 0.000000 7 H 2.836962 0.000000 8 H 3.893069 2.907306 0.000000 9 O 2.651369 4.253032 5.353968 0.000000 10 O 3.223493 2.968682 4.287832 2.264918 0.000000 11 C 4.481464 4.320132 5.605582 2.701558 1.456831 12 H 5.147521 4.381446 5.857473 3.694225 2.005373 13 H 4.957978 4.973886 5.716819 3.014997 2.071769 14 H 4.567987 4.842658 6.380764 2.434675 2.112203 15 H 2.441677 3.888087 2.833285 3.992201 4.294179 16 C 3.468075 4.259811 3.060226 3.550446 3.409279 17 O 3.949351 5.376164 4.385922 3.484458 4.066683 18 O 4.462919 4.611156 3.076086 4.355591 3.682248 19 C 3.555252 5.678238 5.108314 3.188809 4.500887 20 H 3.439101 5.686685 4.913894 3.844492 5.076307 21 H 2.977128 5.250999 5.271738 2.199139 3.869011 22 H 4.595423 6.743287 6.098069 3.858733 5.312807 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.095528 1.814175 0.000000 14 H 1.095262 1.818132 1.807314 0.000000 15 H 5.551973 6.261668 5.593445 5.949512 0.000000 16 C 4.340618 5.070987 4.028473 4.945319 2.159619 17 O 4.718615 5.624331 4.256690 5.109037 2.739685 18 O 4.446909 5.009613 3.976546 5.242071 3.165160 19 C 5.175955 6.179893 4.897786 5.289194 2.739777 20 H 5.952262 6.905507 5.778649 6.090251 2.228572 21 H 4.487278 5.522023 4.368817 4.440898 3.012680 22 H 5.770719 6.814511 5.353677 5.806916 3.768626 16 17 18 19 20 16 C 0.000000 17 O 1.380620 0.000000 18 O 1.205521 2.177825 0.000000 19 C 2.464228 1.444978 3.516552 0.000000 20 H 2.776232 2.098697 3.893830 1.091167 0.000000 21 H 2.816504 2.093410 3.893567 1.098859 1.822059 22 H 3.285386 1.987761 4.162562 1.099678 1.803355 21 22 21 H 0.000000 22 H 1.802260 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 0.301686 0.773274 -1.127502 2 6 0 0.583213 2.193056 -0.640291 3 6 0 -0.608971 2.335572 -0.041849 4 6 0 -1.102851 0.937818 -0.421549 5 6 0 1.185210 -0.334310 -0.615801 6 1 0 0.222140 0.680920 -2.232341 7 1 0 1.465190 2.773329 -0.774602 8 1 0 -1.116912 3.079946 0.525846 9 8 0 1.235111 -1.464603 -1.048966 10 8 0 1.964668 0.100439 0.416724 11 6 0 2.797573 -0.894034 1.079785 12 1 0 3.567832 -0.280803 1.559545 13 1 0 2.173873 -1.413275 1.815698 14 1 0 3.220649 -1.596606 0.353838 15 1 0 -1.946503 0.945036 -1.141920 16 6 0 -1.427723 0.043874 0.750890 17 8 0 -1.873580 -1.240179 0.508957 18 8 0 -1.389130 0.349619 1.916356 19 6 0 -1.930886 -1.777038 -0.831364 20 1 0 -2.574985 -1.168108 -1.467748 21 1 0 -0.915410 -1.884094 -1.237368 22 1 0 -2.375940 -2.767824 -0.659429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1431048 0.8679246 0.7080889 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.570103982834 1.461276369178 -2.130669130406 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 C2 Shell 2 SP 6 bf 5 - 8 1.102112598222 4.144275318336 -1.209974822952 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 C3 Shell 3 SP 6 bf 9 - 12 -1.150788954792 4.413591722820 -0.079084025917 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 C4 Shell 4 SP 6 bf 13 - 16 -2.084086072901 1.772219408223 -0.796612521615 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 C5 Shell 5 SP 6 bf 17 - 20 2.239722097762 -0.631755128531 -1.163695819254 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 21 - 21 0.419783112992 1.286752513431 -4.218514013504 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 H7 Shell 7 S 6 bf 22 - 22 2.768807357058 5.240831400271 -1.463785166816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -2.110657109952 5.820254441845 0.993705388719 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 O9 Shell 9 SP 6 bf 24 - 27 2.334021778610 -2.767698986144 -1.982257537058 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 O10 Shell 10 SP 6 bf 28 - 31 3.712684893840 0.189801825074 0.787493367251 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 C11 Shell 11 SP 6 bf 32 - 35 5.286646920290 -1.689478743890 2.040497685779 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 H12 Shell 12 S 6 bf 36 - 36 6.742226252970 -0.530640662825 2.947113575055 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 H13 Shell 13 S 6 bf 37 - 37 4.108024624908 -2.670703597604 3.431172723102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.086143677455 -3.017148130807 0.668657815448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.678356883717 1.785859285069 -2.157915240000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -2.698005089000 0.082909618515 1.418976185786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 -3.540552143842 -2.343598172552 0.961789242411 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 -2.625074510149 0.660684069118 3.621388816387 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -3.648846042860 -3.358115265473 -1.571050131995 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 -4.866016270746 -2.207403793512 -2.773642558208 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 -1.729874751418 -3.560421662842 -2.338287245559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -4.489876794561 -5.230429472066 -1.246140906724 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 435.9232031822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198339783426 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9950 ********************************************************************** 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 -- -1.19333 -1.18639 -1.15320 -1.13637 -1.12681 Alpha occ. eigenvalues -- -0.97769 -0.94673 -0.92080 -0.89384 -0.78250 Alpha occ. eigenvalues -- -0.77366 -0.70466 -0.67801 -0.66358 -0.63521 Alpha occ. eigenvalues -- -0.62148 -0.60583 -0.60094 -0.58684 -0.54563 Alpha occ. eigenvalues -- -0.54146 -0.53943 -0.52918 -0.51625 -0.49320 Alpha occ. eigenvalues -- -0.48724 -0.47998 -0.46019 -0.42744 -0.42335 Alpha occ. eigenvalues -- -0.41294 -0.40281 -0.38811 Alpha virt. eigenvalues -- 0.00417 0.00917 0.01826 0.03363 0.03933 Alpha virt. eigenvalues -- 0.07784 0.08355 0.08953 0.10057 0.11791 Alpha virt. eigenvalues -- 0.12092 0.14396 0.15828 0.16223 0.17278 Alpha virt. eigenvalues -- 0.17688 0.18244 0.18523 0.18790 0.18882 Alpha virt. eigenvalues -- 0.18950 0.20371 0.20413 0.20673 0.20850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19333 -1.18639 -1.15320 -1.13637 -1.12681 1 1 C 1S 0.18491 0.07048 0.37588 -0.07090 -0.13258 2 1PX 0.02657 -0.04072 -0.06199 0.04874 0.01830 3 1PY -0.05814 0.04972 0.10872 0.00135 -0.04341 4 1PZ 0.03997 0.03274 0.08973 0.01559 -0.01188 5 2 C 1S 0.08533 0.09322 0.36555 -0.04217 -0.15026 6 1PX -0.02984 -0.04452 -0.13657 0.03098 0.06063 7 1PY -0.04198 -0.02617 -0.10334 0.00797 0.03003 8 1PZ 0.00398 0.01270 0.01884 0.00057 -0.00958 9 3 C 1S 0.08298 0.12000 0.34736 -0.05605 -0.15527 10 1PX 0.01634 0.00967 0.08642 -0.00583 -0.03645 11 1PY -0.04207 -0.05514 -0.11805 0.02335 0.04144 12 1PZ -0.01823 -0.01299 -0.09493 0.01803 0.03530 13 4 C 1S 0.12989 0.17378 0.35412 -0.11340 -0.07366 14 1PX 0.03892 0.01178 0.12339 -0.00352 -0.07300 15 1PY -0.01044 -0.00612 0.07266 0.02192 -0.09218 16 1PZ 0.01607 0.07701 -0.04037 0.00717 0.01914 17 5 C 1S 0.49381 -0.13125 0.04792 0.06242 -0.01697 18 1PX 0.03877 -0.03469 -0.03318 0.15757 0.07605 19 1PY -0.21329 0.12244 0.21483 0.15080 0.05665 20 1PZ -0.04034 0.02819 0.07335 0.22780 0.11671 21 6 H 1S 0.06956 0.01526 0.12069 -0.04079 -0.05054 22 7 H 1S 0.02092 0.02078 0.09472 -0.00621 -0.03925 23 8 H 1S 0.01969 0.03541 0.08471 -0.01366 -0.04254 24 9 O 1S 0.57838 -0.23768 -0.26103 -0.25124 -0.14102 25 1PX -0.00709 -0.00214 -0.00501 0.04976 0.01767 26 1PY 0.28944 -0.10194 -0.06336 -0.06481 -0.05099 27 1PZ 0.12098 -0.04333 -0.02625 0.01926 0.00577 28 10 O 1S 0.26377 -0.05871 0.16516 0.67437 0.31703 29 1PX -0.05289 -0.00113 -0.04897 -0.00635 0.01254 30 1PY -0.11814 0.04371 0.00848 -0.14535 -0.07350 31 1PZ -0.09901 0.01950 -0.04326 -0.05371 -0.00742 32 11 C 1S 0.09107 -0.03435 0.00428 0.21710 0.11523 33 1PX -0.04927 0.01414 -0.01402 -0.09337 -0.04520 34 1PY 0.01996 -0.00564 0.01553 0.09227 0.04710 35 1PZ -0.05271 0.01691 -0.00903 -0.08071 -0.03780 36 12 H 1S 0.02161 -0.00914 0.00054 0.07421 0.04089 37 13 H 1S 0.03608 -0.01276 0.00060 0.07737 0.04152 38 14 H 1S 0.04960 -0.01876 -0.00312 0.07897 0.04099 39 15 H 1S 0.04226 0.05249 0.12618 -0.05444 -0.00654 40 16 C 1S 0.16567 0.45896 -0.03245 -0.09508 0.15813 41 1PX 0.01184 0.00592 0.02569 0.02995 -0.08029 42 1PY 0.01313 0.06535 0.00302 0.10013 -0.22944 43 1PZ 0.04229 0.26228 -0.21748 0.11314 -0.10321 44 17 O 1S 0.07714 0.10974 0.07603 -0.35457 0.68817 45 1PX 0.02002 0.03844 0.00420 -0.02864 0.05022 46 1PY 0.04377 0.11943 -0.00842 -0.05397 0.10637 47 1PZ -0.00289 0.05643 -0.06946 0.09044 -0.13613 48 18 O 1S 0.16099 0.62609 -0.29587 0.11214 -0.10052 49 1PX 0.00014 -0.01046 0.01348 0.00466 -0.01698 50 1PY -0.02220 -0.07939 0.04149 0.00967 -0.04347 51 1PZ -0.09123 -0.30755 0.08967 -0.01251 0.00181 52 19 C 1S 0.03014 -0.01932 0.07413 -0.15448 0.24395 53 1PX 0.01091 0.00357 0.00363 -0.01303 0.01152 54 1PY 0.01457 0.01687 0.02290 -0.04958 0.08366 55 1PZ 0.00820 0.00310 0.02331 -0.07397 0.14614 56 20 H 1S 0.01492 -0.00150 0.03606 -0.06252 0.09209 57 21 H 1S 0.02939 -0.00825 0.02876 -0.06778 0.08238 58 22 H 1S 0.00704 -0.01300 0.02402 -0.05087 0.08186 6 7 8 9 10 O O O O O Eigenvalues -- -0.97769 -0.94673 -0.92080 -0.89384 -0.78250 1 1 C 1S -0.21230 0.01318 -0.01008 0.41392 0.22441 2 1PX -0.15151 0.01545 -0.11822 0.07813 -0.16687 3 1PY 0.13144 0.01188 -0.15729 -0.11192 0.11481 4 1PZ -0.01592 -0.01348 0.01750 -0.07123 -0.15134 5 2 C 1S 0.06914 0.04074 -0.40278 -0.05092 -0.05052 6 1PX -0.10346 -0.00208 0.03280 0.10578 0.01581 7 1PY 0.07170 0.00386 -0.05200 -0.13296 -0.12830 8 1PZ 0.04651 -0.00038 -0.02495 -0.10978 -0.13088 9 3 C 1S 0.22674 0.01620 -0.19032 -0.31070 -0.23560 10 1PX -0.00291 0.02087 -0.20097 0.01253 -0.01469 11 1PY -0.02090 0.01607 -0.11092 -0.02701 -0.11725 12 1PZ -0.02079 -0.00611 0.06085 -0.02059 -0.09956 13 4 C 1S 0.15651 -0.08405 0.42456 -0.08337 0.10659 14 1PX -0.04240 0.02628 -0.13280 0.09441 0.05517 15 1PY 0.07481 0.04839 -0.17234 -0.10913 -0.00648 16 1PZ 0.03358 -0.04281 0.07795 -0.10633 -0.20379 17 5 C 1S -0.32362 -0.00752 0.02452 0.15261 -0.30125 18 1PX 0.02882 -0.00716 -0.04331 -0.16580 -0.04811 19 1PY -0.23272 0.00844 0.01548 0.14924 -0.05600 20 1PZ -0.04102 -0.00286 0.01967 -0.13867 -0.09874 21 6 H 1S -0.08325 0.01310 0.00011 0.22093 0.19047 22 7 H 1S 0.00708 0.01895 -0.18709 -0.01039 -0.04737 23 8 H 1S 0.09291 0.00676 -0.06416 -0.16335 -0.18512 24 9 O 1S 0.18823 -0.01119 -0.05469 -0.18399 0.26930 25 1PX 0.02173 -0.01974 -0.02643 -0.04892 -0.03149 26 1PY -0.08098 -0.01216 0.00135 0.06849 -0.16623 27 1PZ -0.00101 -0.00672 0.00366 -0.03567 -0.12099 28 10 O 1S -0.04378 0.00801 0.01912 -0.22619 0.30223 29 1PX 0.27481 0.00616 -0.01931 0.08054 0.20380 30 1PY -0.13816 0.00056 -0.00494 -0.05470 0.09717 31 1PZ 0.27705 0.00730 -0.00143 0.07600 0.25006 32 11 C 1S 0.50128 0.01287 -0.02414 0.43096 -0.18267 33 1PX -0.00232 -0.00017 -0.00691 0.06856 -0.08773 34 1PY 0.03955 0.00284 0.00309 -0.05870 0.21401 35 1PZ 0.00736 0.00099 -0.00111 0.06214 -0.04225 36 12 H 1S 0.23400 0.00674 -0.01293 0.21920 -0.06575 37 13 H 1S 0.21468 0.00548 -0.00991 0.21102 -0.13163 38 14 H 1S 0.20759 0.00413 -0.01371 0.20407 -0.16536 39 15 H 1S 0.07356 -0.02179 0.21711 -0.03803 0.09850 40 16 C 1S 0.04514 -0.20826 0.27734 -0.04631 -0.12811 41 1PX -0.00152 0.05364 0.05684 0.00968 -0.00845 42 1PY 0.04686 0.15530 0.18201 -0.05621 -0.01792 43 1PZ -0.05376 0.12783 -0.23857 0.04566 0.04348 44 17 O 1S -0.02615 -0.13799 -0.30892 0.01086 0.07850 45 1PX -0.00318 -0.08275 0.02447 0.01138 -0.02635 46 1PY 0.00762 -0.30722 0.07707 0.00104 -0.07162 47 1PZ -0.01439 -0.27182 -0.07566 0.02694 0.00873 48 18 O 1S -0.04819 0.26286 -0.17298 0.05436 0.12970 49 1PX -0.00040 0.02055 0.01598 0.00359 -0.00366 50 1PY 0.01859 0.05767 0.05404 -0.02616 0.00313 51 1PZ -0.01275 0.03611 -0.10002 0.02281 0.08756 52 19 C 1S 0.01345 0.62032 0.13932 -0.03428 -0.07167 53 1PX -0.00301 -0.02125 0.00819 0.01162 0.00327 54 1PY 0.00371 -0.05352 0.01547 0.00005 0.00930 55 1PZ -0.00590 -0.01162 -0.10386 -0.00262 0.04989 56 20 H 1S 0.01187 0.27510 0.10708 -0.01876 -0.04429 57 21 H 1S 0.00439 0.26783 0.08901 -0.00257 -0.03302 58 22 H 1S 0.00448 0.30268 0.04648 -0.01784 -0.03452 11 12 13 14 15 O O O O O Eigenvalues -- -0.77366 -0.70466 -0.67801 -0.66358 -0.63521 1 1 C 1S 0.01021 0.11837 0.00642 0.01555 -0.10315 2 1PX 0.10330 0.04120 0.16140 -0.12359 -0.13006 3 1PY 0.11957 -0.21397 -0.14279 0.06290 -0.11990 4 1PZ -0.01809 -0.12694 0.09550 0.28055 0.08131 5 2 C 1S 0.35958 -0.21809 0.06386 -0.11660 0.10303 6 1PX 0.18001 -0.18621 0.13070 -0.20005 0.04315 7 1PY 0.06353 0.02213 0.05288 -0.20742 0.19238 8 1PZ -0.04778 0.08246 0.07159 0.08609 0.04779 9 3 C 1S -0.18728 0.31899 0.01769 -0.04516 -0.04408 10 1PX 0.21881 -0.12492 0.02787 0.11055 0.11197 11 1PY 0.05784 0.19309 0.04033 -0.19451 0.05174 12 1PZ -0.04687 0.12725 0.14200 -0.04227 -0.06148 13 4 C 1S -0.17939 -0.17323 -0.05027 -0.06636 0.07734 14 1PX -0.01088 0.06903 0.04798 0.36785 -0.03489 15 1PY -0.19210 0.09170 -0.13611 0.01851 -0.10713 16 1PZ 0.08477 -0.00418 0.32797 0.10085 -0.14071 17 5 C 1S -0.10439 0.03120 0.02092 -0.05394 0.09568 18 1PX -0.00249 -0.18150 -0.19154 -0.12199 -0.25013 19 1PY -0.00566 0.06054 0.08430 -0.02012 -0.20379 20 1PZ -0.02810 -0.18207 -0.15274 0.20329 0.07983 21 6 H 1S 0.00900 0.14094 -0.05561 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Eigenvalues -- -0.48724 -0.47998 -0.46019 -0.42744 -0.42335 1 1 C 1S 0.04666 0.04998 0.07726 0.03230 0.04349 2 1PX -0.09754 -0.40577 0.12526 0.12162 0.13144 3 1PY -0.12725 -0.03084 0.29937 -0.14393 -0.15575 4 1PZ 0.08010 0.17022 0.21245 -0.03813 -0.03114 5 2 C 1S -0.01162 -0.04251 0.05520 -0.00621 -0.01102 6 1PX 0.01788 0.24432 -0.12140 0.03875 0.05445 7 1PY 0.08187 0.06841 -0.34828 0.00983 -0.02076 8 1PZ 0.09490 0.00220 -0.02957 0.17437 0.24929 9 3 C 1S -0.02100 -0.03015 -0.05725 0.02156 0.02519 10 1PX 0.08521 -0.13603 0.10555 0.08047 0.12483 11 1PY 0.06920 0.05102 0.35139 -0.11844 -0.13381 12 1PZ 0.06377 0.17482 0.12714 0.07645 0.14083 13 4 C 1S 0.02526 0.07228 -0.07502 0.01074 0.03154 14 1PX 0.09272 0.41643 -0.19157 -0.08514 -0.08554 15 1PY -0.12525 -0.09606 -0.33425 0.07016 0.03518 16 1PZ -0.06505 -0.11642 -0.19407 0.05206 0.06122 17 5 C 1S 0.05733 -0.07392 -0.03224 0.01846 0.01344 18 1PX 0.13854 0.09065 -0.00592 -0.05003 -0.00206 19 1PY 0.11077 -0.11004 -0.06662 0.01943 0.02975 20 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0.83286 58 22 H 1S 0.00000 0.00000 0.83121 Gross orbital populations: 1 1 1 C 1S 1.11536 2 1PX 0.98113 3 1PY 1.01182 4 1PZ 1.10307 5 2 C 1S 1.12246 6 1PX 1.03649 7 1PY 0.96455 8 1PZ 1.00570 9 3 C 1S 1.12417 10 1PX 0.99919 11 1PY 0.98014 12 1PZ 1.00556 13 4 C 1S 1.12116 14 1PX 1.03451 15 1PY 1.03986 16 1PZ 1.06481 17 5 C 1S 1.09756 18 1PX 0.74628 19 1PY 0.81859 20 1PZ 0.72964 21 6 H 1S 0.81837 22 7 H 1S 0.82891 23 8 H 1S 0.82743 24 9 O 1S 1.85253 25 1PX 1.68177 26 1PY 1.34463 27 1PZ 1.64315 28 10 O 1S 1.84704 29 1PX 1.56051 30 1PY 1.48199 31 1PZ 1.50703 32 11 C 1S 1.10837 33 1PX 1.01809 34 1PY 0.99910 35 1PZ 1.05783 36 12 H 1S 0.84017 37 13 H 1S 0.84462 38 14 H 1S 0.84343 39 15 H 1S 0.82195 40 16 C 1S 1.09526 41 1PX 0.69081 42 1PY 0.76287 43 1PZ 0.83549 44 17 O 1S 1.84348 45 1PX 1.77868 46 1PY 1.41611 47 1PZ 1.37722 48 18 O 1S 1.85193 49 1PX 1.53289 50 1PY 1.74079 51 1PZ 1.31309 52 19 C 1S 1.10660 53 1PX 1.16089 54 1PY 1.08777 55 1PZ 0.84440 56 20 H 1S 0.86869 57 21 H 1S 0.83286 58 22 H 1S 0.83121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211390 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109054 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.392081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818367 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840165 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844617 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843434 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821948 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.384427 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.415491 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438699 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.199651 0.000000 0.000000 0.000000 20 H 0.000000 0.868685 0.000000 0.000000 21 H 0.000000 0.000000 0.832859 0.000000 22 H 0.000000 0.000000 0.000000 0.831208 Mulliken charges: 1 1 C -0.211390 2 C -0.129194 3 C -0.109054 4 C -0.260332 5 C 0.607919 6 H 0.181633 7 H 0.171086 8 H 0.172570 9 O -0.522081 10 O -0.396579 11 C -0.183392 12 H 0.159835 13 H 0.155383 14 H 0.156566 15 H 0.178052 16 C 0.615573 17 O -0.415491 18 O -0.438699 19 C -0.199651 20 H 0.131315 21 H 0.167141 22 H 0.168792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029757 2 C 0.041892 3 C 0.063515 4 C -0.082280 5 C 0.607919 9 O -0.522081 10 O -0.396579 11 C 0.288392 16 C 0.615573 17 O -0.415491 18 O -0.438699 19 C 0.267596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6772 Y= 1.3482 Z= -3.4755 Tot= 3.7888 N-N= 4.359232031822D+02 E-N=-7.867292617747D+02 KE=-3.984367110554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193334 -1.000922 2 O -1.186391 -0.987998 3 O -1.153198 -1.079101 4 O -1.136373 -0.938557 5 O -1.126808 -0.947177 6 O -0.977686 -0.916230 7 O -0.946728 -0.894511 8 O -0.920804 -0.879835 9 O -0.893835 -0.875626 10 O -0.782501 -0.709847 11 O -0.773662 -0.720219 12 O -0.704656 -0.655456 13 O -0.678010 -0.577466 14 O -0.663584 -0.610851 15 O -0.635213 -0.528416 16 O -0.621481 -0.502720 17 O -0.605833 -0.523800 18 O -0.600938 -0.528371 19 O -0.586845 -0.520424 20 O -0.545631 -0.493236 21 O -0.541457 -0.467247 22 O -0.539427 -0.458117 23 O -0.529183 -0.469163 24 O -0.516249 -0.459936 25 O -0.493200 -0.414986 26 O -0.487235 -0.413352 27 O -0.479979 -0.413977 28 O -0.460191 -0.417993 29 O -0.427440 -0.294107 30 O -0.423351 -0.299092 31 O -0.412936 -0.285500 32 O -0.402805 -0.290624 33 O -0.388112 -0.346977 34 V 0.004166 -0.225278 35 V 0.009169 -0.290404 36 V 0.018256 -0.213695 37 V 0.033627 -0.206447 38 V 0.039327 -0.187310 39 V 0.077836 -0.225523 40 V 0.083554 -0.208176 41 V 0.089530 -0.226096 42 V 0.100574 -0.185130 43 V 0.117908 -0.152462 44 V 0.120922 -0.161527 45 V 0.143955 -0.109776 46 V 0.158279 -0.096111 47 V 0.162229 -0.179805 48 V 0.172777 -0.244400 49 V 0.176882 -0.194952 50 V 0.182439 -0.250351 51 V 0.185225 -0.226906 52 V 0.187902 -0.251801 53 V 0.188817 -0.243560 54 V 0.189502 -0.238111 55 V 0.203710 -0.273126 56 V 0.204135 -0.267379 57 V 0.206726 -0.251077 58 V 0.208504 -0.229375 Total kinetic energy from orbitals=-3.984367110554D+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 0.000034817 0.000000655 0.000082964 2 6 -0.000064423 0.000014245 0.000126071 3 6 -0.000048141 0.000018454 -0.000059811 4 6 -0.000005302 -0.000004171 -0.000060788 5 6 0.000018972 -0.000028447 0.000077456 6 1 0.000010696 0.000001191 0.000014339 7 1 -0.000013315 -0.000002700 0.000019047 8 1 -0.000006302 -0.000004104 -0.000018227 9 8 -0.000087542 -0.000010935 0.000123823 10 8 0.000166936 -0.000098525 0.000008194 11 6 0.000221446 -0.000088808 -0.000133558 12 1 -0.000000776 -0.000013640 -0.000008688 13 1 0.000052260 -0.000005345 -0.000048079 14 1 0.000017161 0.000038619 0.000010501 15 1 0.000010156 -0.000008046 -0.000003682 16 6 -0.000056970 0.000041104 -0.000043524 17 8 -0.000093120 0.000050077 -0.000018903 18 8 -0.000102672 0.000120257 -0.000071459 19 6 -0.000046590 -0.000015405 -0.000002054 20 1 -0.000007185 -0.000011106 0.000002252 21 1 -0.000007129 0.000005957 0.000000682 22 1 0.000007019 0.000000676 0.000003442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221446 RMS 0.000060414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677776 RMS 0.000189258 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 --- 0.00531 0.00637 0.00681 0.00916 0.00940 Eigenvalues --- 0.01031 0.01097 0.01133 0.01812 0.01948 Eigenvalues --- 0.02157 0.03357 0.03728 0.05074 0.06320 Eigenvalues --- 0.06836 0.07633 0.08676 0.10032 0.10249 Eigenvalues --- 0.10677 0.10934 0.11013 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20041 0.24126 0.24985 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26636 Eigenvalues --- 0.29524 0.31377 0.31717 0.32437 0.32665 Eigenvalues --- 0.33718 0.33809 0.34181 0.34212 0.34216 Eigenvalues --- 0.34678 0.37364 0.37860 0.37966 0.38910 Eigenvalues --- 0.48989 0.51191 0.51990 0.99260 1.02097 RFO step: Lambda=-1.30053628D-04 EMin= 5.30842849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04414050 RMS(Int)= 0.00037182 Iteration 2 RMS(Cart)= 0.00085360 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00004411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88603 0.00006 0.00000 0.00011 0.00011 2.88614 R2 2.98682 0.00036 0.00000 0.00100 0.00100 2.98782 R3 2.84665 0.00033 0.00000 0.00104 0.00104 2.84769 R4 2.10051 -0.00001 0.00000 -0.00004 -0.00004 2.10047 R5 2.53515 -0.00009 0.00000 0.00004 0.00004 2.53519 R6 2.01115 -0.00001 0.00000 -0.00003 -0.00003 2.01112 R7 2.89184 -0.00007 0.00000 -0.00009 -0.00009 2.89175 R8 2.01269 -0.00001 0.00000 -0.00003 -0.00003 2.01266 R9 2.09643 -0.00001 0.00000 -0.00002 -0.00002 2.09641 R10 2.85298 -0.00006 0.00000 -0.00020 -0.00020 2.85278 R11 2.28936 -0.00004 0.00000 -0.00004 -0.00004 2.28933 R12 2.57909 0.00008 0.00000 0.00015 0.00015 2.57924 R13 2.75301 0.00008 0.00000 0.00021 0.00021 2.75322 R14 2.06968 -0.00001 0.00000 -0.00003 -0.00003 2.06965 R15 2.07025 -0.00006 0.00000 -0.00018 -0.00018 2.07006 R16 2.06975 -0.00003 0.00000 -0.00008 -0.00008 2.06967 R17 2.60899 0.00005 0.00000 0.00011 0.00011 2.60910 R18 2.27811 -0.00005 0.00000 -0.00005 -0.00005 2.27806 R19 2.73061 0.00000 0.00000 0.00000 0.00000 2.73062 R20 2.06201 -0.00001 0.00000 -0.00002 -0.00002 2.06199 R21 2.07654 -0.00001 0.00000 -0.00002 -0.00002 2.07652 R22 2.07809 0.00000 0.00000 -0.00001 -0.00001 2.07808 A1 1.49527 -0.00013 0.00000 -0.00015 -0.00015 1.49511 A2 2.05675 -0.00007 0.00000 -0.00021 -0.00022 2.05653 A3 1.99054 0.00010 0.00000 -0.00002 -0.00002 1.99052 A4 2.03311 0.00063 0.00000 0.00713 0.00713 2.04025 A5 1.97035 -0.00022 0.00000 -0.00355 -0.00355 1.96680 A6 1.89497 -0.00026 0.00000 -0.00255 -0.00254 1.89243 A7 1.64813 0.00009 0.00000 0.00007 0.00007 1.64819 A8 2.23876 -0.00003 0.00000 0.00005 0.00005 2.23881 A9 2.39622 -0.00005 0.00000 -0.00010 -0.00010 2.39612 A10 1.64997 0.00007 0.00000 0.00026 0.00026 1.65023 A11 2.39768 -0.00002 0.00000 -0.00007 -0.00007 2.39761 A12 2.23534 -0.00004 0.00000 -0.00019 -0.00019 2.23516 A13 1.48983 -0.00003 0.00000 -0.00018 -0.00018 1.48964 A14 1.96755 -0.00009 0.00000 -0.00126 -0.00126 1.96629 A15 2.06740 0.00037 0.00000 0.00456 0.00456 2.07196 A16 1.98297 0.00004 0.00000 -0.00113 -0.00113 1.98184 A17 2.00159 -0.00008 0.00000 -0.00009 -0.00009 2.00150 A18 1.92248 -0.00017 0.00000 -0.00160 -0.00160 1.92089 A19 2.20023 -0.00021 0.00000 -0.00101 -0.00127 2.19897 A20 1.93665 0.00052 0.00000 0.00188 0.00162 1.93827 A21 2.14620 -0.00031 0.00000 -0.00144 -0.00170 2.14450 A22 2.04138 -0.00017 0.00000 -0.00068 -0.00068 2.04070 A23 1.79184 0.00001 0.00000 0.00007 0.00007 1.79191 A24 1.87946 0.00005 0.00000 0.00032 0.00032 1.87978 A25 1.93591 -0.00004 0.00000 -0.00027 -0.00027 1.93564 A26 1.95144 0.00001 0.00000 0.00011 0.00011 1.95155 A27 1.95826 -0.00002 0.00000 -0.00021 -0.00021 1.95805 A28 1.94026 0.00000 0.00000 -0.00001 -0.00001 1.94025 A29 2.07614 0.00016 0.00000 0.00040 0.00037 2.07651 A30 2.20647 -0.00014 0.00000 -0.00078 -0.00081 2.20566 A31 1.99943 -0.00002 0.00000 -0.00033 -0.00036 1.99907 A32 2.11870 0.00015 0.00000 0.00058 0.00058 2.11928 A33 1.93590 0.00001 0.00000 0.00005 0.00005 1.93595 A34 1.92012 0.00000 0.00000 0.00002 0.00002 1.92014 A35 1.77805 -0.00001 0.00000 -0.00005 -0.00005 1.77799 A36 1.96533 0.00000 0.00000 0.00003 0.00003 1.96535 A37 1.93380 0.00000 0.00000 -0.00003 -0.00003 1.93377 A38 1.92196 0.00000 0.00000 -0.00001 -0.00001 1.92195 D1 -0.00127 0.00003 0.00000 -0.00059 -0.00059 -0.00186 D2 3.12825 0.00020 0.00000 0.00043 0.00043 3.12868 D3 -2.05671 -0.00061 0.00000 -0.00864 -0.00864 -2.06535 D4 1.07281 -0.00044 0.00000 -0.00762 -0.00762 1.06519 D5 1.97389 -0.00025 0.00000 -0.00456 -0.00456 1.96932 D6 -1.17977 -0.00009 0.00000 -0.00354 -0.00354 -1.18332 D7 0.00112 -0.00003 0.00000 0.00051 0.00051 0.00163 D8 1.98536 0.00000 0.00000 -0.00091 -0.00091 1.98446 D9 -2.01700 0.00002 0.00000 -0.00006 -0.00006 -2.01706 D10 2.07898 -0.00005 0.00000 0.00155 0.00156 2.08053 D11 -2.21996 -0.00003 0.00000 0.00013 0.00014 -2.21983 D12 0.06085 -0.00001 0.00000 0.00098 0.00098 0.06184 D13 -1.99398 -0.00006 0.00000 0.00098 0.00098 -1.99300 D14 -0.00973 -0.00003 0.00000 -0.00044 -0.00044 -0.01017 D15 2.27109 -0.00001 0.00000 0.00041 0.00041 2.27149 D16 -2.93025 0.00012 0.00000 -0.00886 -0.00886 -2.93911 D17 0.19634 -0.00032 0.00000 -0.05058 -0.05057 0.14576 D18 1.61346 -0.00007 0.00000 -0.01296 -0.01297 1.60049 D19 -1.54313 -0.00051 0.00000 -0.05469 -0.05469 -1.59782 D20 -0.63371 -0.00006 0.00000 -0.01163 -0.01163 -0.64535 D21 2.49288 -0.00050 0.00000 -0.05335 -0.05335 2.43953 D22 0.00132 -0.00004 0.00000 0.00061 0.00061 0.00192 D23 3.12150 0.00015 0.00000 0.00112 0.00112 3.12262 D24 -3.12631 -0.00023 0.00000 -0.00058 -0.00058 -3.12688 D25 -0.00612 -0.00004 0.00000 -0.00006 -0.00006 -0.00618 D26 -0.00127 0.00003 0.00000 -0.00059 -0.00059 -0.00186 D27 -1.97016 0.00014 0.00000 0.00098 0.00098 -1.96917 D28 2.08021 0.00042 0.00000 0.00439 0.00439 2.08460 D29 -3.12445 -0.00013 0.00000 -0.00103 -0.00103 -3.12548 D30 1.18985 -0.00002 0.00000 0.00054 0.00054 1.19039 D31 -1.04297 0.00026 0.00000 0.00394 0.00394 -1.03902 D32 -1.41580 -0.00007 0.00000 -0.01040 -0.01040 -1.42620 D33 1.77994 0.00008 0.00000 0.00633 0.00633 1.78627 D34 -3.13494 -0.00019 0.00000 -0.01261 -0.01260 3.13564 D35 0.06080 -0.00003 0.00000 0.00413 0.00413 0.06493 D36 0.88520 -0.00002 0.00000 -0.00952 -0.00952 0.87568 D37 -2.20225 0.00013 0.00000 0.00721 0.00721 -2.19504 D38 3.06132 0.00068 0.00000 0.04167 0.04166 3.10299 D39 -0.09472 0.00026 0.00000 0.00147 0.00148 -0.09324 D40 2.77556 0.00001 0.00000 0.00307 0.00307 2.77863 D41 -1.44605 0.00004 0.00000 0.00337 0.00337 -1.44267 D42 0.68060 0.00004 0.00000 0.00341 0.00341 0.68400 D43 0.08869 0.00002 0.00000 0.00503 0.00503 0.09372 D44 -3.10080 -0.00012 0.00000 -0.00979 -0.00979 -3.11059 D45 -1.02753 -0.00002 0.00000 -0.00125 -0.00125 -1.02878 D46 1.15855 -0.00001 0.00000 -0.00117 -0.00117 1.15738 D47 -3.08629 -0.00001 0.00000 -0.00120 -0.00120 -3.08749 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.176673 0.001800 NO RMS Displacement 0.043848 0.001200 NO Predicted change in Energy=-6.570612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712624 0.519057 0.023906 2 6 0 -1.181862 1.771861 0.717709 3 6 0 -2.384146 2.155747 1.172619 4 6 0 -3.130255 0.967768 0.561325 5 6 0 -1.197200 -0.816920 0.493320 6 1 0 -1.644373 0.552078 -1.085026 7 1 0 -0.177935 2.121113 0.770196 8 1 0 -2.782909 2.950100 1.759416 9 8 0 -1.357665 -1.878827 -0.067251 10 8 0 -0.444395 -0.682354 1.623835 11 6 0 0.078498 -1.905696 2.217720 12 1 0 0.913611 -1.540140 2.824714 13 1 0 -0.714114 -2.341095 2.835913 14 1 0 0.406185 -2.607115 1.443033 15 1 0 -3.825782 1.253351 -0.254394 16 6 0 -3.839030 0.086483 1.561298 17 8 0 -4.546511 -1.007881 1.105105 18 8 0 -3.915728 0.272202 2.749929 19 6 0 -4.527368 -1.389911 -0.288327 20 1 0 -4.894937 -0.579387 -0.919649 21 1 0 -3.519824 -1.723431 -0.573075 22 1 0 -5.224519 -2.240284 -0.299351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527281 0.000000 3 C 2.109321 1.341565 0.000000 4 C 1.581088 2.113589 1.530246 0.000000 5 C 1.506933 2.598532 3.272160 2.631813 0.000000 6 H 1.111521 2.225228 2.866352 2.256350 2.136655 7 H 2.340684 1.064237 2.242879 3.176480 3.122115 8 H 3.172929 2.244271 1.065055 2.342160 4.278775 9 O 2.425727 3.738260 4.343814 3.411786 1.211460 10 O 2.368874 2.718104 3.467137 3.326511 1.364876 11 C 3.728319 4.166888 4.863349 4.614817 2.405492 12 H 4.356826 4.449700 5.221513 5.269288 3.227069 13 H 4.133385 4.649943 5.077118 4.686156 2.836234 14 H 4.034380 4.714171 5.526655 5.105253 2.584105 15 H 2.254346 2.864289 2.220135 1.109375 3.428490 16 C 2.659379 3.257711 2.559221 1.509626 2.989311 17 O 3.395798 4.381541 3.832613 2.490917 3.410077 18 O 3.513660 3.721950 2.895063 2.427091 3.697143 19 C 3.415323 4.711828 4.393114 2.869230 3.468330 20 H 3.496282 4.690014 4.261762 2.775081 3.965622 21 H 2.941277 4.398779 4.402867 2.946384 2.711742 22 H 4.477930 5.785740 5.436865 3.926614 4.344374 6 7 8 9 10 6 H 0.000000 7 H 2.837985 0.000000 8 H 3.890710 2.907175 0.000000 9 O 2.650917 4.253540 5.355985 0.000000 10 O 3.209625 2.942639 4.322239 2.263931 0.000000 11 C 4.462854 4.286756 5.654772 2.698959 1.456943 12 H 5.119250 4.337891 5.912815 3.692813 2.005515 13 H 4.960805 4.946309 5.782344 3.009354 2.072029 14 H 4.536118 4.811449 6.415065 2.433624 2.112080 15 H 2.437269 3.887104 2.832309 3.992138 4.325330 16 C 3.469341 4.262532 3.058586 3.559746 3.481174 17 O 3.956330 5.383978 4.382240 3.507378 4.147578 18 O 4.465900 4.616157 3.071731 4.371169 3.772190 19 C 3.566190 5.689053 5.106083 3.214799 4.563734 20 H 3.445828 5.691958 4.908700 3.863602 5.127108 21 H 2.992883 5.268123 5.274984 2.225969 3.920270 22 H 4.607821 6.755273 6.094265 3.890640 5.382878 11 12 13 14 15 11 C 0.000000 12 H 1.095211 0.000000 13 H 1.095431 1.814151 0.000000 14 H 1.095220 1.817955 1.807195 0.000000 15 H 5.597707 6.304471 5.670319 5.974446 0.000000 16 C 4.443725 5.179742 4.157268 5.029047 2.158354 17 O 4.840938 5.749199 4.411396 5.215452 2.735116 18 O 4.580428 5.158749 4.133648 5.355126 3.161756 19 C 5.268805 6.270395 5.020611 5.368346 2.734997 20 H 6.028037 6.977287 5.889578 6.147832 2.223643 21 H 4.557376 5.588731 4.458107 4.501015 3.009386 22 H 5.879590 6.922906 5.493978 5.905531 3.763505 16 17 18 19 20 16 C 0.000000 17 O 1.380679 0.000000 18 O 1.205496 2.177601 0.000000 19 C 2.464682 1.444979 3.516778 0.000000 20 H 2.777304 2.098722 3.892282 1.091156 0.000000 21 H 2.816599 2.093415 3.896364 1.098846 1.822055 22 H 3.285641 1.987714 4.162167 1.099670 1.803322 21 22 21 H 0.000000 22 H 1.802233 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 0.313012 0.745512 -1.119181 2 6 0 0.592751 2.172367 -0.651828 3 6 0 -0.608974 2.330673 -0.076856 4 6 0 -1.102879 0.928530 -0.439773 5 6 0 1.190015 -0.355613 -0.581374 6 1 0 0.247726 0.635114 -2.223277 7 1 0 1.479333 2.746622 -0.781459 8 1 0 -1.123353 3.087459 0.468150 9 8 0 1.234638 -1.494678 -0.991467 10 8 0 2.007065 0.107740 0.408889 11 6 0 2.877342 -0.865505 1.055492 12 1 0 3.658807 -0.235378 1.493374 13 1 0 2.289749 -1.378707 1.824470 14 1 0 3.279596 -1.575879 0.325378 15 1 0 -1.933258 0.927668 -1.175423 16 6 0 -1.457741 0.059621 0.742615 17 8 0 -1.920293 -1.221439 0.516331 18 8 0 -1.445572 0.390031 1.901882 19 6 0 -1.962280 -1.783228 -0.814307 20 1 0 -2.585580 -1.177116 -1.473660 21 1 0 -0.941607 -1.913534 -1.199934 22 1 0 -2.425584 -2.763626 -0.631427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1580266 0.8477961 0.6916937 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 434.8713496644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007916 0.000446 0.000930 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198365749668 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9950 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 -0.001075378 -0.000295685 0.001253426 2 6 -0.000236359 0.000025636 0.000063845 3 6 0.000069609 -0.000056150 -0.000030210 4 6 0.000646373 -0.000324109 -0.000030608 5 6 0.002302411 0.000680043 -0.002199290 6 1 0.000172361 -0.000064432 -0.000091098 7 1 0.000033261 -0.000042254 0.000039565 8 1 -0.000009981 0.000002142 0.000012418 9 8 -0.001499996 -0.000270824 0.000805770 10 8 -0.000395751 0.000055176 0.000442474 11 6 -0.000160994 -0.000014344 0.000099357 12 1 -0.000017895 0.000037000 -0.000032212 13 1 0.000102539 -0.000091545 -0.000036673 14 1 -0.000007016 0.000030487 -0.000037031 15 1 -0.000061613 -0.000024136 -0.000087096 16 6 -0.001082938 0.000640784 -0.000485867 17 8 0.000223177 -0.000080100 -0.000011434 18 8 0.000513463 -0.000225030 0.000130690 19 6 0.000326817 -0.000104308 0.000064414 20 1 0.000005664 0.000017638 0.000015457 21 1 0.000156008 0.000111006 0.000100871 22 1 -0.000003761 -0.000006995 0.000013232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302411 RMS 0.000548186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952730 RMS 0.000287448 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.60D-05 DEPred=-6.57D-05 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00290 0.00534 0.00662 0.00937 0.00944 Eigenvalues --- 0.01095 0.01131 0.01807 0.01823 0.01904 Eigenvalues --- 0.03258 0.03507 0.04267 0.05043 0.06415 Eigenvalues --- 0.06889 0.07550 0.08708 0.10036 0.10249 Eigenvalues --- 0.10893 0.11013 0.11068 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16080 0.20053 0.24394 0.24777 0.24975 Eigenvalues --- 0.24976 0.25000 0.25000 0.26588 0.26650 Eigenvalues --- 0.29526 0.31396 0.32230 0.32469 0.32687 Eigenvalues --- 0.33718 0.33817 0.34179 0.34212 0.34216 Eigenvalues --- 0.34678 0.37363 0.37860 0.37966 0.38935 Eigenvalues --- 0.49097 0.51190 0.51986 0.99264 1.02101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.49949617D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62976 0.37024 Iteration 1 RMS(Cart)= 0.05768652 RMS(Int)= 0.00105508 Iteration 2 RMS(Cart)= 0.00245042 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00002010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88614 0.00003 -0.00004 0.00022 0.00019 2.88633 R2 2.98782 -0.00080 -0.00037 -0.00020 -0.00056 2.98726 R3 2.84769 -0.00057 -0.00038 0.00094 0.00056 2.84825 R4 2.10047 0.00010 0.00002 0.00011 0.00012 2.10059 R5 2.53519 -0.00002 -0.00001 0.00013 0.00011 2.53530 R6 2.01112 0.00002 0.00001 -0.00003 -0.00002 2.01109 R7 2.89175 -0.00009 0.00003 -0.00029 -0.00027 2.89148 R8 2.01266 0.00001 0.00001 -0.00004 -0.00003 2.01263 R9 2.09641 0.00010 0.00001 0.00015 0.00016 2.09657 R10 2.85278 -0.00039 0.00007 -0.00117 -0.00110 2.85168 R11 2.28933 0.00006 0.00001 -0.00003 -0.00002 2.28931 R12 2.57924 0.00010 -0.00006 0.00042 0.00036 2.57961 R13 2.75322 0.00000 -0.00008 0.00042 0.00034 2.75357 R14 2.06965 -0.00002 0.00001 -0.00009 -0.00008 2.06957 R15 2.07006 -0.00006 0.00007 -0.00048 -0.00041 2.06966 R16 2.06967 0.00000 0.00003 -0.00015 -0.00012 2.06955 R17 2.60910 -0.00037 -0.00004 -0.00026 -0.00030 2.60881 R18 2.27806 0.00006 0.00002 -0.00006 -0.00004 2.27802 R19 2.73062 -0.00019 0.00000 -0.00030 -0.00030 2.73032 R20 2.06199 0.00000 0.00001 -0.00004 -0.00003 2.06196 R21 2.07652 0.00008 0.00001 0.00011 0.00011 2.07663 R22 2.07808 0.00001 0.00001 -0.00001 -0.00001 2.07807 A1 1.49511 0.00004 0.00006 -0.00005 -0.00001 1.49511 A2 2.05653 0.00020 0.00008 0.00175 0.00180 2.05833 A3 1.99052 0.00003 0.00001 0.00060 0.00061 1.99113 A4 2.04025 -0.00011 -0.00264 0.01350 0.01085 2.05110 A5 1.96680 0.00001 0.00131 -0.00776 -0.00644 1.96037 A6 1.89243 -0.00013 0.00094 -0.00642 -0.00546 1.88696 A7 1.64819 -0.00007 -0.00003 -0.00015 -0.00018 1.64802 A8 2.23881 0.00001 -0.00002 0.00017 0.00015 2.23895 A9 2.39612 0.00006 0.00004 0.00003 0.00007 2.39618 A10 1.65023 -0.00020 -0.00010 0.00002 -0.00008 1.65015 A11 2.39761 0.00011 0.00003 0.00010 0.00013 2.39774 A12 2.23516 0.00009 0.00007 -0.00018 -0.00011 2.23505 A13 1.48964 0.00023 0.00007 0.00015 0.00022 1.48986 A14 1.96629 -0.00011 0.00047 -0.00397 -0.00350 1.96279 A15 2.07196 -0.00025 -0.00169 0.00760 0.00592 2.07787 A16 1.98184 0.00000 0.00042 -0.00033 0.00008 1.98193 A17 2.00150 -0.00002 0.00003 0.00013 0.00015 2.00166 A18 1.92089 0.00015 0.00059 -0.00284 -0.00225 1.91864 A19 2.19897 -0.00009 0.00047 -0.00218 -0.00161 2.19735 A20 1.93827 0.00003 -0.00060 0.00395 0.00345 1.94172 A21 2.14450 0.00012 0.00063 -0.00240 -0.00167 2.14283 A22 2.04070 -0.00015 0.00025 -0.00173 -0.00148 2.03922 A23 1.79191 -0.00009 -0.00003 -0.00021 -0.00024 1.79167 A24 1.87978 0.00023 -0.00012 0.00160 0.00148 1.88127 A25 1.93564 -0.00012 0.00010 -0.00103 -0.00093 1.93472 A26 1.95155 0.00001 -0.00004 0.00035 0.00031 1.95186 A27 1.95805 0.00002 0.00008 -0.00048 -0.00040 1.95764 A28 1.94025 -0.00005 0.00000 -0.00017 -0.00016 1.94009 A29 2.07651 -0.00049 -0.00014 0.00036 0.00015 2.07667 A30 2.20566 0.00015 0.00030 -0.00045 -0.00021 2.20545 A31 1.99907 0.00038 0.00013 0.00111 0.00118 2.00025 A32 2.11928 -0.00095 -0.00022 -0.00123 -0.00145 2.11784 A33 1.93595 0.00000 -0.00002 0.00002 0.00000 1.93595 A34 1.92014 -0.00027 -0.00001 -0.00109 -0.00110 1.91904 A35 1.77799 0.00005 0.00002 0.00022 0.00024 1.77823 A36 1.96535 0.00004 -0.00001 0.00000 -0.00001 1.96535 A37 1.93377 0.00005 0.00001 0.00027 0.00029 1.93406 A38 1.92195 0.00013 0.00001 0.00059 0.00059 1.92254 D1 -0.00186 0.00000 0.00022 -0.00595 -0.00573 -0.00759 D2 3.12868 -0.00004 -0.00016 -0.00175 -0.00191 3.12677 D3 -2.06535 0.00006 0.00320 -0.02176 -0.01856 -2.08392 D4 1.06519 0.00002 0.00282 -0.01756 -0.01474 1.05045 D5 1.96932 0.00003 0.00169 -0.01445 -0.01275 1.95657 D6 -1.18332 -0.00001 0.00131 -0.01025 -0.00893 -1.19225 D7 0.00163 0.00000 -0.00019 0.00522 0.00503 0.00666 D8 1.98446 0.00009 0.00034 0.00455 0.00488 1.98934 D9 -2.01706 -0.00006 0.00002 0.00367 0.00369 -2.01338 D10 2.08053 0.00023 -0.00058 0.00983 0.00926 2.08979 D11 -2.21983 0.00032 -0.00005 0.00916 0.00912 -2.21071 D12 0.06184 0.00017 -0.00036 0.00828 0.00792 0.06976 D13 -1.99300 -0.00005 -0.00036 0.00540 0.00503 -1.98796 D14 -0.01017 0.00004 0.00016 0.00473 0.00489 -0.00528 D15 2.27149 -0.00011 -0.00015 0.00385 0.00369 2.27519 D16 -2.93911 -0.00085 0.00328 -0.07807 -0.07478 -3.01389 D17 0.14576 0.00032 0.01872 -0.09036 -0.07162 0.07414 D18 1.60049 -0.00095 0.00480 -0.08750 -0.08271 1.51778 D19 -1.59782 0.00022 0.02025 -0.09979 -0.07955 -1.67737 D20 -0.64535 -0.00075 0.00431 -0.08201 -0.07770 -0.72305 D21 2.43953 0.00042 0.01975 -0.09430 -0.07455 2.36498 D22 0.00192 0.00000 -0.00022 0.00615 0.00592 0.00785 D23 3.12262 -0.00005 -0.00041 0.00314 0.00272 3.12534 D24 -3.12688 0.00005 0.00021 0.00129 0.00150 -3.12538 D25 -0.00618 0.00000 0.00002 -0.00172 -0.00170 -0.00789 D26 -0.00186 0.00000 0.00022 -0.00594 -0.00572 -0.00758 D27 -1.96917 0.00002 -0.00036 -0.00163 -0.00199 -1.97117 D28 2.08460 -0.00018 -0.00162 0.00262 0.00099 2.08559 D29 -3.12548 0.00004 0.00038 -0.00336 -0.00298 -3.12845 D30 1.19039 0.00006 -0.00020 0.00096 0.00076 1.19115 D31 -1.03902 -0.00014 -0.00146 0.00520 0.00374 -1.03528 D32 -1.42620 0.00080 0.00385 0.03532 0.03918 -1.38702 D33 1.78627 0.00004 -0.00234 0.01669 0.01435 1.80063 D34 3.13564 0.00067 0.00467 0.03089 0.03555 -3.11199 D35 0.06493 -0.00010 -0.00153 0.01226 0.01073 0.07565 D36 0.87568 0.00055 0.00352 0.03379 0.03732 0.91300 D37 -2.19504 -0.00021 -0.00267 0.01516 0.01249 -2.18254 D38 3.10299 -0.00047 -0.01543 0.05172 0.03629 3.13928 D39 -0.09324 0.00065 -0.00055 0.03988 0.03933 -0.05391 D40 2.77863 -0.00003 -0.00114 0.00752 0.00638 2.78501 D41 -1.44267 0.00004 -0.00125 0.00849 0.00725 -1.43543 D42 0.68400 0.00006 -0.00126 0.00870 0.00744 0.69144 D43 0.09372 0.00019 -0.00186 0.00392 0.00205 0.09577 D44 -3.11059 0.00086 0.00363 0.02035 0.02399 -3.08661 D45 -1.02878 0.00001 0.00046 -0.00610 -0.00564 -1.03441 D46 1.15738 -0.00014 0.00043 -0.00687 -0.00644 1.15094 D47 -3.08749 -0.00008 0.00045 -0.00655 -0.00610 -3.09359 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.204592 0.001800 NO RMS Displacement 0.057984 0.001200 NO Predicted change in Energy=-1.200758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728596 0.514068 0.053150 2 6 0 -1.191730 1.762012 0.751219 3 6 0 -2.398177 2.173762 1.169435 4 6 0 -3.149716 0.991035 0.554969 5 6 0 -1.236262 -0.828428 0.529645 6 1 0 -1.641152 0.540965 -1.054665 7 1 0 -0.183130 2.093233 0.826021 8 1 0 -2.797209 2.981962 1.736795 9 8 0 -1.465930 -1.896197 0.005499 10 8 0 -0.421100 -0.699086 1.616933 11 6 0 0.123086 -1.927459 2.181002 12 1 0 0.989651 -1.568554 2.746373 13 1 0 -0.639619 -2.361286 2.836419 14 1 0 0.407941 -2.627582 1.388503 15 1 0 -3.820175 1.277846 -0.281165 16 6 0 -3.900973 0.137568 1.547148 17 8 0 -4.581371 -0.974427 1.092878 18 8 0 -4.014416 0.347394 2.728788 19 6 0 -4.491523 -1.399507 -0.285072 20 1 0 -4.835695 -0.613108 -0.958653 21 1 0 -3.467788 -1.729887 -0.509600 22 1 0 -5.179000 -2.257603 -0.302658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527380 0.000000 3 C 2.109269 1.341625 0.000000 4 C 1.580791 2.113440 1.530106 0.000000 5 C 1.507228 2.600280 3.282152 2.640529 0.000000 6 H 1.111586 2.225792 2.861072 2.251499 2.132889 7 H 2.340845 1.064225 2.242955 3.176309 3.119780 8 H 3.172869 2.244372 1.065040 2.341958 4.291018 9 O 2.425004 3.743498 4.334559 3.387206 1.211449 10 O 2.372068 2.720355 3.516013 3.380772 1.365069 11 C 3.730621 4.169558 4.919354 4.676839 2.404719 12 H 4.356562 4.453283 5.288576 5.337425 3.227438 13 H 4.147303 4.653436 5.141792 4.769031 2.833168 14 H 4.027148 4.715253 5.565536 5.142576 2.584182 15 H 2.251628 2.865128 2.220132 1.109458 3.430803 16 C 2.663269 3.257655 2.558740 1.509044 3.011502 17 O 3.381564 4.369725 3.831879 2.490386 3.395335 18 O 3.523037 3.725517 2.894724 2.426410 3.733219 19 C 3.377858 4.685908 4.389299 2.867195 3.403912 20 H 3.456636 4.673686 4.270469 2.776122 3.900937 21 H 2.894272 4.354706 4.381975 2.939029 2.621520 22 H 4.440051 5.759018 5.434799 3.925197 4.275565 6 7 8 9 10 6 H 0.000000 7 H 2.841187 0.000000 8 H 3.884223 2.907363 0.000000 9 O 2.663534 4.270174 5.344729 0.000000 10 O 3.188054 2.911910 4.382965 2.263066 0.000000 11 C 4.435673 4.253904 5.729560 2.694209 1.457124 12 H 5.081248 4.297889 6.005560 3.694539 2.005449 13 H 4.956477 4.908444 5.866401 2.985500 2.073115 14 H 4.495280 4.790808 6.470029 2.441110 2.111536 15 H 2.426817 3.888292 2.832426 3.962221 4.366320 16 C 3.469719 4.262276 3.056932 3.527367 3.579717 17 O 3.943760 5.369010 4.387582 3.426080 4.202178 18 O 4.470387 4.620305 3.067016 4.352561 3.904262 19 C 3.533032 5.656501 5.114286 3.079828 4.547148 20 H 3.397971 5.670600 4.934105 3.732455 5.111720 21 H 2.964872 5.214317 5.262840 2.073745 3.855775 22 H 4.573169 6.720299 6.106173 3.743323 5.362036 11 12 13 14 15 11 C 0.000000 12 H 1.095167 0.000000 13 H 1.095215 1.814125 0.000000 14 H 1.095157 1.817619 1.806864 0.000000 15 H 5.646729 6.356289 5.751395 5.993090 0.000000 16 C 4.567183 5.316690 4.306149 5.122301 2.156268 17 O 4.921808 5.841516 4.527772 5.264366 2.745932 18 O 4.753309 5.358344 4.328716 5.495824 3.156467 19 C 5.258789 6.265899 5.050335 5.321068 2.760243 20 H 6.014520 6.969558 5.921634 6.087936 2.250773 21 H 4.491408 5.522332 4.426403 4.407939 3.036909 22 H 5.864272 6.915464 5.520013 5.849002 3.787647 16 17 18 19 20 16 C 0.000000 17 O 1.380520 0.000000 18 O 1.205474 2.178267 0.000000 19 C 2.463409 1.444823 3.516055 0.000000 20 H 2.777816 2.098574 3.897984 1.091141 0.000000 21 H 2.811628 2.092540 3.886007 1.098907 1.822090 22 H 3.285116 1.987769 4.163164 1.099665 1.803483 21 22 21 H 0.000000 22 H 1.802653 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 0.302736 0.736299 -1.101786 2 6 0 0.543729 2.173792 -0.645250 3 6 0 -0.679077 2.319688 -0.112878 4 6 0 -1.134471 0.901916 -0.464679 5 6 0 1.193627 -0.341752 -0.539776 6 1 0 0.263368 0.611512 -2.205644 7 1 0 1.423674 2.762010 -0.756026 8 1 0 -1.224421 3.075575 0.402433 9 8 0 1.214501 -1.500892 -0.891298 10 8 0 2.050069 0.162149 0.396175 11 6 0 2.968105 -0.780025 1.022856 12 1 0 3.755840 -0.125516 1.410778 13 1 0 2.427558 -1.288418 1.828363 14 1 0 3.351039 -1.497573 0.289469 15 1 0 -1.941432 0.871370 -1.225454 16 6 0 -1.513060 0.049049 0.721281 17 8 0 -1.903323 -1.257878 0.508039 18 8 0 -1.556224 0.404309 1.872409 19 6 0 -1.843708 -1.855100 -0.806224 20 1 0 -2.459979 -1.299641 -1.514930 21 1 0 -0.797756 -1.940415 -1.132262 22 1 0 -2.265346 -2.853611 -0.620589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1714991 0.8432294 0.6794396 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 434.7153513431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.007947 0.003791 -0.013376 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198281871356 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9950 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 -0.000343974 -0.000580086 0.001818140 2 6 -0.000466120 0.000264463 -0.000413180 3 6 0.000299060 -0.000371592 0.000310056 4 6 0.000172451 0.000256829 -0.000411071 5 6 0.001426201 0.001882438 -0.000673211 6 1 0.000456938 0.000147602 -0.000328308 7 1 0.000069877 -0.000102656 0.000075046 8 1 -0.000014623 0.000037794 0.000014395 9 8 0.000349818 -0.001282618 0.000334336 10 8 -0.000032164 0.000487344 -0.000428768 11 6 -0.000363614 0.000020380 0.000286327 12 1 -0.000023361 0.000100197 -0.000007213 13 1 0.000023994 -0.000177894 -0.000023796 14 1 -0.000062367 -0.000023183 -0.000001506 15 1 -0.000246323 0.000060150 -0.000164439 16 6 0.000994073 -0.001939018 -0.000329423 17 8 -0.000241585 0.000758958 0.000467005 18 8 -0.000309339 0.000578535 0.000201795 19 6 -0.001343492 0.000374015 -0.000248313 20 1 -0.000037782 -0.000072720 0.000074008 21 1 -0.000391291 -0.000487419 -0.000573198 22 1 0.000083621 0.000068484 0.000021320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939018 RMS 0.000587553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624995 RMS 0.000871010 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= 8.39D-05 DEPred=-1.20D-04 R=-6.99D-01 Trust test=-6.99D-01 RLast= 2.13D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00123 0.00538 0.00812 0.00938 0.01093 Eigenvalues --- 0.01130 0.01465 0.01798 0.01831 0.03061 Eigenvalues --- 0.03273 0.03542 0.04874 0.05484 0.06441 Eigenvalues --- 0.06949 0.07505 0.08889 0.10056 0.10249 Eigenvalues --- 0.10926 0.11013 0.11630 0.15988 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16305 0.20171 0.24414 0.24816 0.24982 Eigenvalues --- 0.24995 0.25000 0.25365 0.26630 0.29525 Eigenvalues --- 0.30971 0.32136 0.32468 0.32682 0.33702 Eigenvalues --- 0.33786 0.34167 0.34211 0.34215 0.34655 Eigenvalues --- 0.35103 0.37361 0.37861 0.37967 0.39258 Eigenvalues --- 0.49220 0.51387 0.52064 0.99439 1.02126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.75174491D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36260 0.85219 -0.21480 Iteration 1 RMS(Cart)= 0.06040413 RMS(Int)= 0.00045009 Iteration 2 RMS(Cart)= 0.00106324 RMS(Int)= 0.00002428 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88633 -0.00045 -0.00009 -0.00016 -0.00026 2.88607 R2 2.98726 0.00137 0.00057 0.00025 0.00082 2.98808 R3 2.84825 -0.00063 -0.00013 -0.00015 -0.00028 2.84797 R4 2.10059 0.00037 -0.00009 0.00050 0.00041 2.10101 R5 2.53530 -0.00087 -0.00006 -0.00034 -0.00039 2.53491 R6 2.01109 0.00004 0.00001 0.00001 0.00002 2.01111 R7 2.89148 0.00017 0.00015 -0.00024 -0.00009 2.89139 R8 2.01263 0.00004 0.00001 0.00000 0.00001 2.01265 R9 2.09657 0.00029 -0.00010 0.00048 0.00037 2.09694 R10 2.85168 0.00077 0.00066 -0.00099 -0.00033 2.85135 R11 2.28931 0.00092 0.00001 0.00022 0.00023 2.28953 R12 2.57961 -0.00037 -0.00020 0.00031 0.00011 2.57972 R13 2.75357 0.00001 -0.00017 0.00043 0.00026 2.75383 R14 2.06957 0.00001 0.00005 -0.00011 -0.00006 2.06951 R15 2.06966 0.00004 0.00022 -0.00051 -0.00029 2.06936 R16 2.06955 0.00000 0.00006 -0.00015 -0.00009 2.06946 R17 2.60881 0.00052 0.00021 -0.00025 -0.00004 2.60877 R18 2.27802 0.00033 0.00002 0.00004 0.00006 2.27807 R19 2.73032 0.00062 0.00019 -0.00006 0.00013 2.73045 R20 2.06196 -0.00009 0.00001 -0.00010 -0.00008 2.06187 R21 2.07663 -0.00010 -0.00008 0.00012 0.00004 2.07667 R22 2.07807 -0.00011 0.00000 -0.00009 -0.00008 2.07798 A1 1.49511 -0.00004 -0.00003 0.00008 0.00005 1.49516 A2 2.05833 -0.00107 -0.00120 -0.00136 -0.00256 2.05577 A3 1.99113 -0.00001 -0.00039 0.00008 -0.00032 1.99081 A4 2.05110 0.00103 -0.00538 0.01630 0.01093 2.06203 A5 1.96037 -0.00009 0.00334 -0.00701 -0.00367 1.95670 A6 1.88696 0.00017 0.00294 -0.00637 -0.00345 1.88351 A7 1.64802 0.00022 0.00013 -0.00012 0.00000 1.64801 A8 2.23895 -0.00018 -0.00008 -0.00003 -0.00011 2.23884 A9 2.39618 -0.00005 -0.00007 0.00012 0.00006 2.39624 A10 1.65015 0.00056 0.00011 0.00036 0.00046 1.65061 A11 2.39774 -0.00028 -0.00010 0.00002 -0.00008 2.39766 A12 2.23505 -0.00028 0.00003 -0.00031 -0.00028 2.23477 A13 1.48986 -0.00074 -0.00018 -0.00027 -0.00046 1.48940 A14 1.96279 0.00062 0.00196 -0.00185 0.00011 1.96290 A15 2.07787 0.00082 -0.00279 0.00899 0.00620 2.08407 A16 1.98193 0.00017 -0.00030 -0.00225 -0.00255 1.97938 A17 2.00166 -0.00016 -0.00012 -0.00046 -0.00057 2.00108 A18 1.91864 -0.00063 0.00109 -0.00349 -0.00242 1.91622 A19 2.19735 0.00194 0.00076 0.00035 0.00096 2.19832 A20 1.94172 -0.00153 -0.00185 0.00327 0.00128 1.94300 A21 2.14283 -0.00040 0.00070 -0.00189 -0.00132 2.14150 A22 2.03922 -0.00006 0.00080 -0.00202 -0.00122 2.03799 A23 1.79167 -0.00016 0.00017 -0.00066 -0.00049 1.79118 A24 1.88127 0.00024 -0.00088 0.00254 0.00166 1.88293 A25 1.93472 -0.00005 0.00053 -0.00139 -0.00086 1.93386 A26 1.95186 0.00003 -0.00017 0.00051 0.00033 1.95219 A27 1.95764 0.00007 0.00021 -0.00043 -0.00022 1.95743 A28 1.94009 -0.00013 0.00010 -0.00047 -0.00037 1.93972 A29 2.07667 0.00274 -0.00002 0.00210 0.00208 2.07875 A30 2.20545 -0.00166 -0.00004 -0.00230 -0.00234 2.20311 A31 2.00025 -0.00114 -0.00083 0.00011 -0.00072 1.99953 A32 2.11784 0.00362 0.00105 0.00113 0.00218 2.12001 A33 1.93595 -0.00018 0.00001 -0.00023 -0.00022 1.93572 A34 1.91904 0.00128 0.00071 0.00043 0.00113 1.92017 A35 1.77823 -0.00031 -0.00017 -0.00027 -0.00044 1.77780 A36 1.96535 -0.00016 0.00001 0.00005 0.00006 1.96540 A37 1.93406 -0.00013 -0.00019 0.00000 -0.00019 1.93386 A38 1.92254 -0.00049 -0.00038 0.00001 -0.00037 1.92217 D1 -0.00759 0.00025 0.00353 0.00375 0.00728 -0.00031 D2 3.12677 0.00023 0.00131 0.00071 0.00202 3.12879 D3 -2.08392 -0.00069 0.00997 -0.01477 -0.00479 -2.08870 D4 1.05045 -0.00071 0.00776 -0.01781 -0.01005 1.04040 D5 1.95657 0.00013 0.00715 -0.00391 0.00324 1.95981 D6 -1.19225 0.00011 0.00493 -0.00695 -0.00202 -1.19427 D7 0.00666 -0.00022 -0.00309 -0.00329 -0.00638 0.00027 D8 1.98934 -0.00028 -0.00331 -0.00602 -0.00933 1.98001 D9 -2.01338 0.00025 -0.00236 -0.00420 -0.00657 -2.01994 D10 2.08979 -0.00126 -0.00557 -0.00144 -0.00700 2.08279 D11 -2.21071 -0.00133 -0.00578 -0.00417 -0.00995 -2.22066 D12 0.06976 -0.00079 -0.00484 -0.00235 -0.00719 0.06257 D13 -1.98796 -0.00019 -0.00300 -0.00270 -0.00569 -1.99365 D14 -0.00528 -0.00025 -0.00321 -0.00542 -0.00864 -0.01392 D15 2.27519 0.00029 -0.00227 -0.00361 -0.00587 2.26932 D16 -3.01389 0.00016 0.04576 -0.11148 -0.06574 -3.07963 D17 0.07414 0.00056 0.03479 -0.07548 -0.04070 0.03344 D18 1.51778 0.00023 0.04994 -0.12107 -0.07113 1.44665 D19 -1.67737 0.00064 0.03896 -0.08507 -0.04609 -1.72346 D20 -0.72305 -0.00065 0.04703 -0.11891 -0.07188 -0.79493 D21 2.36498 -0.00024 0.03606 -0.08290 -0.04684 2.31814 D22 0.00785 -0.00025 -0.00365 -0.00387 -0.00752 0.00032 D23 3.12534 0.00005 -0.00149 -0.00040 -0.00190 3.12344 D24 -3.12538 -0.00023 -0.00108 -0.00035 -0.00143 -3.12681 D25 -0.00789 0.00008 0.00107 0.00312 0.00419 -0.00369 D26 -0.00758 0.00025 0.00352 0.00375 0.00727 -0.00031 D27 -1.97117 -0.00012 0.00148 0.00610 0.00758 -1.96358 D28 2.08559 0.00077 0.00031 0.01355 0.01385 2.09944 D29 -3.12845 -0.00001 0.00168 0.00076 0.00243 -3.12602 D30 1.19115 -0.00038 -0.00037 0.00311 0.00274 1.19389 D31 -1.03528 0.00051 -0.00154 0.01056 0.00901 -1.02627 D32 -1.38702 -0.00290 -0.02720 -0.01804 -0.04524 -1.43226 D33 1.80063 -0.00110 -0.00779 -0.01530 -0.02309 1.77753 D34 -3.11199 -0.00230 -0.02537 -0.02236 -0.04772 3.12348 D35 0.07565 -0.00050 -0.00595 -0.01962 -0.02557 0.05008 D36 0.91300 -0.00184 -0.02583 -0.01573 -0.04156 0.87144 D37 -2.18254 -0.00004 -0.00641 -0.01299 -0.01941 -2.20196 D38 3.13928 -0.00067 -0.01418 0.02559 0.01142 -3.13249 D39 -0.05391 -0.00019 -0.02475 0.06035 0.03558 -0.01833 D40 2.78501 0.00001 -0.00341 0.00931 0.00591 2.79092 D41 -1.43543 0.00007 -0.00389 0.01065 0.00676 -1.42867 D42 0.69144 0.00004 -0.00401 0.01086 0.00685 0.69829 D43 0.09577 -0.00128 -0.00023 -0.00442 -0.00463 0.09114 D44 -3.08661 -0.00290 -0.01739 -0.00692 -0.02432 -3.11093 D45 -1.03441 -0.00014 0.00333 -0.00446 -0.00114 -1.03555 D46 1.15094 0.00046 0.00386 -0.00426 -0.00041 1.15053 D47 -3.09359 0.00027 0.00363 -0.00421 -0.00058 -3.09417 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.206597 0.001800 NO RMS Displacement 0.060073 0.001200 NO Predicted change in Energy=-2.587202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712621 0.490226 0.075393 2 6 0 -1.192916 1.747721 0.768993 3 6 0 -2.406917 2.154285 1.169376 4 6 0 -3.144622 0.967212 0.546694 5 6 0 -1.209552 -0.842435 0.567555 6 1 0 -1.609118 0.507338 -1.031451 7 1 0 -0.187153 2.084427 0.856527 8 1 0 -2.818113 2.963692 1.726244 9 8 0 -1.474769 -1.923602 0.089396 10 8 0 -0.363637 -0.692728 1.628492 11 6 0 0.203730 -1.910760 2.192500 12 1 0 1.080923 -1.538629 2.732290 13 1 0 -0.538422 -2.344719 2.870767 14 1 0 0.475083 -2.616488 1.400298 15 1 0 -3.798172 1.251283 -0.303900 16 6 0 -3.920799 0.123652 1.527836 17 8 0 -4.638851 -0.959216 1.061381 18 8 0 -4.040583 0.333207 2.708928 19 6 0 -4.574245 -1.367206 -0.323208 20 1 0 -4.900121 -0.561053 -0.982310 21 1 0 -3.563680 -1.726377 -0.562776 22 1 0 -5.288327 -2.203108 -0.346060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527242 0.000000 3 C 2.109014 1.341417 0.000000 4 C 1.581224 2.113710 1.530060 0.000000 5 C 1.507079 2.598031 3.282712 2.649482 0.000000 6 H 1.111805 2.225617 2.862264 2.249399 2.130343 7 H 2.340662 1.064233 2.242790 3.176601 3.113732 8 H 3.172611 2.244144 1.065046 2.341768 4.291460 9 O 2.425559 3.744317 4.320234 3.369620 1.211569 10 O 2.373026 2.717027 3.534298 3.414611 1.365127 11 C 3.730854 4.166710 4.938304 4.711992 2.403982 12 H 4.356517 4.452525 5.314635 5.376924 3.227544 13 H 4.150875 4.646922 5.160139 4.812742 2.830557 14 H 4.024064 4.714561 5.578487 5.164670 2.584322 15 H 2.252243 2.860928 2.218456 1.109655 3.441518 16 C 2.668336 3.264167 2.558086 1.508869 3.034192 17 O 3.411141 4.391750 3.832373 2.491736 3.466640 18 O 3.518461 3.724702 2.890572 2.424864 3.739297 19 C 3.434797 4.725363 4.396137 2.872292 3.519943 20 H 3.519103 4.705409 4.268358 2.784820 4.012674 21 H 2.957534 4.411744 4.404315 2.943120 2.756977 22 H 4.496370 5.798688 5.439296 3.929810 4.395739 6 7 8 9 10 6 H 0.000000 7 H 2.841418 0.000000 8 H 3.885901 2.907140 0.000000 9 O 2.680265 4.279106 5.326301 0.000000 10 O 3.172803 2.887849 4.404931 2.262406 0.000000 11 C 4.418991 4.230737 5.754060 2.690831 1.457262 12 H 5.058464 4.272358 6.040323 3.696574 2.005162 13 H 4.950548 4.878308 5.889494 2.964812 2.074336 14 H 4.473878 4.778373 6.487664 2.449588 2.111013 15 H 2.423787 3.883321 2.830963 3.953831 4.394241 16 C 3.470019 4.270294 3.053049 3.499060 3.651028 17 O 3.963585 5.396605 4.375653 3.447639 4.320890 18 O 4.464613 4.620290 3.062605 4.305640 3.967343 19 C 3.578757 5.705447 5.103032 3.175936 4.689698 20 H 3.460430 5.708937 4.908651 3.839027 5.235772 21 H 3.004905 5.285602 5.271834 2.197220 4.013771 22 H 4.620915 6.771348 6.090338 3.848502 5.516581 11 12 13 14 15 11 C 0.000000 12 H 1.095136 0.000000 13 H 1.095060 1.814176 0.000000 14 H 1.095111 1.817423 1.806469 0.000000 15 H 5.678534 6.388085 5.799630 6.010379 0.000000 16 C 4.646757 5.406581 4.397362 5.181545 2.154494 17 O 5.063148 5.986942 4.691163 5.386441 2.730758 18 O 4.828693 5.452902 4.411644 5.550176 3.158917 19 C 5.427088 6.430115 5.238785 5.479680 2.731144 20 H 6.160392 7.108221 6.087042 6.228519 2.226902 21 H 4.671073 5.697811 4.617765 4.577943 2.998076 22 H 6.057429 7.105288 5.738434 6.036352 3.762333 16 17 18 19 20 16 C 0.000000 17 O 1.380500 0.000000 18 O 1.205504 2.177773 0.000000 19 C 2.464956 1.444893 3.517107 0.000000 20 H 2.780058 2.098444 3.894065 1.091097 0.000000 21 H 2.814391 2.093422 3.895301 1.098926 1.822104 22 H 3.285640 1.987455 4.162056 1.099621 1.803291 21 22 21 H 0.000000 22 H 1.802400 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 0.335168 0.709496 -1.092887 2 6 0 0.615322 2.143718 -0.649053 3 6 0 -0.601043 2.325809 -0.113611 4 6 0 -1.099116 0.921646 -0.461941 5 6 0 1.205678 -0.383458 -0.528133 6 1 0 0.291655 0.576552 -2.195857 7 1 0 1.511399 2.706242 -0.763968 8 1 0 -1.123985 3.099416 0.398627 9 8 0 1.154287 -1.557531 -0.822768 10 8 0 2.115768 0.115153 0.358826 11 6 0 3.029174 -0.841934 0.969797 12 1 0 3.849715 -0.203575 1.314082 13 1 0 2.506400 -1.319687 1.805032 14 1 0 3.362825 -1.583751 0.236549 15 1 0 -1.903604 0.916194 -1.226207 16 6 0 -1.516724 0.089414 0.725357 17 8 0 -2.001707 -1.185740 0.514277 18 8 0 -1.534828 0.448375 1.876035 19 6 0 -2.013808 -1.779684 -0.802841 20 1 0 -2.606472 -1.179695 -1.495124 21 1 0 -0.984458 -1.936602 -1.154204 22 1 0 -2.499538 -2.747182 -0.610019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1914550 0.8183015 0.6624813 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 433.3979449733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.002704 -0.005134 0.017608 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198393599949 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9950 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 0.000440735 -0.000145478 0.000677852 2 6 -0.000341354 0.000058437 0.000065662 3 6 0.000159122 0.000135154 -0.000085631 4 6 0.000735312 -0.000552126 0.000079758 5 6 -0.003207993 0.000129785 0.000305463 6 1 0.000444336 0.000215896 -0.000407770 7 1 0.000091938 -0.000077177 0.000044771 8 1 -0.000004616 0.000013789 0.000066909 9 8 0.000316372 -0.000133252 -0.000418754 10 8 0.001012915 0.000777241 -0.000800279 11 6 -0.000341754 0.000140416 0.000330725 12 1 -0.000035412 0.000099459 0.000021590 13 1 -0.000057832 -0.000173544 -0.000041285 14 1 -0.000108889 -0.000055686 0.000043797 15 1 -0.000019351 -0.000012752 -0.000356507 16 6 -0.000224942 -0.000995819 -0.000745695 17 8 0.000022313 0.000533105 0.000277747 18 8 0.000385488 -0.000095231 0.000582473 19 6 0.000289011 0.000036416 -0.000051087 20 1 0.000003727 0.000047443 0.000074631 21 1 0.000403952 0.000067980 0.000278169 22 1 0.000036923 -0.000014055 0.000057461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207993 RMS 0.000527115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869002 RMS 0.000525314 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= -1.12D-04 DEPred=-2.59D-04 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.78D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00166 0.00544 0.00819 0.00938 0.01093 Eigenvalues --- 0.01131 0.01465 0.01813 0.02345 0.03093 Eigenvalues --- 0.03343 0.03564 0.04828 0.05670 0.06728 Eigenvalues --- 0.06988 0.07636 0.08986 0.10064 0.10256 Eigenvalues --- 0.10928 0.11014 0.12920 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16049 Eigenvalues --- 0.16496 0.20205 0.24503 0.24852 0.24985 Eigenvalues --- 0.24996 0.25006 0.26507 0.26893 0.29525 Eigenvalues --- 0.31191 0.32280 0.32603 0.33175 0.33720 Eigenvalues --- 0.33782 0.34186 0.34212 0.34216 0.34680 Eigenvalues --- 0.37345 0.37805 0.37869 0.37981 0.40649 Eigenvalues --- 0.50289 0.51510 0.52143 0.99428 1.02208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.77212222D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.49995 0.17703 0.16987 0.15315 Iteration 1 RMS(Cart)= 0.03023167 RMS(Int)= 0.00015871 Iteration 2 RMS(Cart)= 0.00034535 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88607 0.00000 0.00005 -0.00018 -0.00013 2.88594 R2 2.98808 -0.00187 -0.00038 -0.00209 -0.00247 2.98561 R3 2.84797 -0.00168 -0.00020 -0.00250 -0.00269 2.84527 R4 2.10101 0.00045 -0.00024 0.00087 0.00063 2.10164 R5 2.53491 0.00005 0.00015 -0.00038 -0.00022 2.53469 R6 2.01111 0.00007 0.00000 0.00009 0.00009 2.01120 R7 2.89139 0.00014 0.00014 0.00014 0.00029 2.89168 R8 2.01265 0.00005 0.00001 0.00006 0.00007 2.01272 R9 2.09694 0.00028 -0.00023 0.00060 0.00037 2.09731 R10 2.85135 0.00007 0.00055 0.00013 0.00068 2.85203 R11 2.28953 0.00021 -0.00010 0.00026 0.00016 2.28969 R12 2.57972 0.00003 -0.00020 0.00004 -0.00016 2.57956 R13 2.75383 -0.00008 -0.00027 0.00004 -0.00023 2.75359 R14 2.06951 0.00002 0.00006 -0.00001 0.00006 2.06956 R15 2.06936 0.00008 0.00031 -0.00003 0.00028 2.06964 R16 2.06946 -0.00002 0.00009 -0.00008 0.00002 2.06948 R17 2.60877 -0.00113 0.00010 -0.00095 -0.00085 2.60791 R18 2.27807 0.00052 -0.00001 0.00027 0.00026 2.27833 R19 2.73045 -0.00035 0.00003 -0.00022 -0.00019 2.73026 R20 2.06187 -0.00001 0.00005 -0.00007 -0.00002 2.06186 R21 2.07667 0.00029 -0.00005 0.00037 0.00032 2.07699 R22 2.07798 -0.00001 0.00005 -0.00008 -0.00003 2.07795 A1 1.49516 0.00033 0.00000 0.00038 0.00038 1.49554 A2 2.05577 0.00042 0.00073 0.00013 0.00090 2.05667 A3 1.99081 -0.00020 -0.00003 -0.00063 -0.00066 1.99015 A4 2.06203 -0.00152 -0.01006 -0.00089 -0.01095 2.05107 A5 1.95670 0.00048 0.00446 0.00113 0.00558 1.96228 A6 1.88351 0.00041 0.00388 -0.00004 0.00383 1.88735 A7 1.64801 -0.00027 0.00005 -0.00027 -0.00023 1.64779 A8 2.23884 0.00007 0.00000 -0.00011 -0.00010 2.23874 A9 2.39624 0.00019 -0.00003 0.00037 0.00033 2.39658 A10 1.65061 -0.00040 -0.00025 -0.00032 -0.00057 1.65004 A11 2.39766 0.00019 0.00001 0.00016 0.00017 2.39782 A12 2.23477 0.00021 0.00020 0.00012 0.00032 2.23509 A13 1.48940 0.00034 0.00019 0.00021 0.00039 1.48980 A14 1.96290 -0.00013 0.00127 -0.00015 0.00111 1.96402 A15 2.08407 -0.00082 -0.00571 -0.00033 -0.00603 2.07804 A16 1.97938 -0.00017 0.00142 0.00026 0.00168 1.98106 A17 2.00108 0.00007 0.00025 -0.00082 -0.00057 2.00052 A18 1.91622 0.00059 0.00218 0.00068 0.00286 1.91908 A19 2.19832 0.00059 0.00023 0.00181 0.00207 2.20038 A20 1.94300 -0.00128 -0.00200 -0.00209 -0.00407 1.93893 A21 2.14150 0.00068 0.00146 0.00020 0.00168 2.14319 A22 2.03799 0.00005 0.00119 -0.00054 0.00066 2.03865 A23 1.79118 -0.00012 0.00031 -0.00054 -0.00023 1.79095 A24 1.88293 0.00011 -0.00136 0.00111 -0.00025 1.88268 A25 1.93386 0.00003 0.00077 -0.00037 0.00040 1.93425 A26 1.95219 0.00005 -0.00028 0.00038 0.00010 1.95229 A27 1.95743 0.00011 0.00027 0.00029 0.00056 1.95798 A28 1.93972 -0.00017 0.00024 -0.00080 -0.00056 1.93916 A29 2.07875 -0.00061 -0.00115 0.00085 -0.00029 2.07846 A30 2.20311 0.00018 0.00136 -0.00112 0.00025 2.20336 A31 1.99953 0.00046 0.00004 0.00028 0.00033 1.99986 A32 2.12001 -0.00177 -0.00071 -0.00104 -0.00175 2.11826 A33 1.93572 -0.00001 0.00011 -0.00022 -0.00011 1.93561 A34 1.92017 -0.00062 -0.00021 -0.00071 -0.00093 1.91924 A35 1.77780 0.00007 0.00015 -0.00010 0.00005 1.77785 A36 1.96540 0.00019 -0.00003 0.00039 0.00036 1.96576 A37 1.93386 0.00015 0.00001 0.00041 0.00042 1.93428 A38 1.92217 0.00021 0.00000 0.00017 0.00017 1.92234 D1 -0.00031 -0.00019 -0.00170 -0.00212 -0.00382 -0.00413 D2 3.12879 -0.00050 -0.00046 -0.00289 -0.00335 3.12544 D3 -2.08870 0.00128 0.00971 -0.00134 0.00838 -2.08033 D4 1.04040 0.00097 0.01095 -0.00211 0.00884 1.04924 D5 1.95981 0.00047 0.00320 -0.00077 0.00243 1.96224 D6 -1.19427 0.00015 0.00444 -0.00154 0.00289 -1.19138 D7 0.00027 0.00017 0.00149 0.00186 0.00335 0.00362 D8 1.98001 0.00011 0.00323 0.00221 0.00544 1.98544 D9 -2.01994 0.00003 0.00210 0.00275 0.00485 -2.01509 D10 2.08279 0.00051 0.00027 0.00204 0.00230 2.08509 D11 -2.22066 0.00046 0.00201 0.00239 0.00439 -2.21627 D12 0.06257 0.00038 0.00088 0.00293 0.00381 0.06638 D13 -1.99365 0.00020 0.00107 0.00227 0.00334 -1.99031 D14 -0.01392 0.00015 0.00281 0.00262 0.00543 -0.00849 D15 2.26932 0.00007 0.00168 0.00316 0.00485 2.27417 D16 -3.07963 -0.00020 0.05839 -0.02973 0.02865 -3.05098 D17 0.03344 -0.00045 0.05123 -0.03309 0.01814 0.05157 D18 1.44665 0.00007 0.06427 -0.02975 0.03453 1.48118 D19 -1.72346 -0.00017 0.05712 -0.03311 0.02402 -1.69945 D20 -0.79493 0.00028 0.06282 -0.03056 0.03226 -0.76267 D21 2.31814 0.00003 0.05567 -0.03392 0.02175 2.33989 D22 0.00032 0.00019 0.00175 0.00219 0.00394 0.00426 D23 3.12344 -0.00027 -0.00010 -0.00072 -0.00082 3.12262 D24 -3.12681 0.00056 0.00032 0.00309 0.00341 -3.12340 D25 -0.00369 0.00010 -0.00154 0.00019 -0.00135 -0.00505 D26 -0.00031 -0.00019 -0.00170 -0.00211 -0.00381 -0.00412 D27 -1.96358 -0.00018 -0.00330 -0.00206 -0.00536 -1.96894 D28 2.09944 -0.00093 -0.00792 -0.00252 -0.01044 2.08900 D29 -3.12602 0.00021 -0.00010 0.00038 0.00028 -3.12574 D30 1.19389 0.00021 -0.00170 0.00044 -0.00126 1.19263 D31 -1.02627 -0.00053 -0.00632 -0.00002 -0.00634 -1.03261 D32 -1.43226 0.00073 0.01156 -0.01002 0.00154 -1.43072 D33 1.77753 0.00017 0.00594 -0.01018 -0.00424 1.77329 D34 3.12348 0.00070 0.01431 -0.00958 0.00473 3.12821 D35 0.05008 0.00014 0.00869 -0.00974 -0.00105 0.04903 D36 0.87144 0.00036 0.01019 -0.00984 0.00034 0.87178 D37 -2.20196 -0.00020 0.00457 -0.01000 -0.00543 -2.20739 D38 -3.13249 -0.00059 -0.02381 -0.00177 -0.02558 3.12511 D39 -0.01833 -0.00082 -0.03072 -0.00496 -0.03568 -0.05401 D40 2.79092 0.00006 -0.00549 0.00552 0.00003 2.79095 D41 -1.42867 0.00010 -0.00624 0.00616 -0.00007 -1.42874 D42 0.69829 -0.00001 -0.00635 0.00566 -0.00068 0.69761 D43 0.09114 0.00058 0.00088 0.00424 0.00512 0.09626 D44 -3.11093 0.00107 0.00591 0.00433 0.01025 -3.10068 D45 -1.03555 0.00005 0.00258 -0.00247 0.00011 -1.03544 D46 1.15053 -0.00016 0.00246 -0.00264 -0.00017 1.15036 D47 -3.09417 -0.00015 0.00244 -0.00279 -0.00035 -3.09452 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.119238 0.001800 NO RMS Displacement 0.030391 0.001200 NO Predicted change in Energy=-7.646047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713497 0.502372 0.057934 2 6 0 -1.189871 1.755570 0.756193 3 6 0 -2.400940 2.156429 1.170576 4 6 0 -3.140372 0.968956 0.550339 5 6 0 -1.213050 -0.832878 0.541309 6 1 0 -1.617620 0.527683 -1.049776 7 1 0 -0.183953 2.093723 0.836668 8 1 0 -2.808882 2.960354 1.737756 9 8 0 -1.458257 -1.909699 0.042883 10 8 0 -0.383013 -0.686983 1.615132 11 6 0 0.158016 -1.907894 2.198154 12 1 0 1.031016 -1.543101 2.749683 13 1 0 -0.601520 -2.326032 2.867290 14 1 0 0.432391 -2.624201 1.416547 15 1 0 -3.808158 1.252964 -0.289405 16 6 0 -3.891858 0.110576 1.538382 17 8 0 -4.604847 -0.976864 1.076150 18 8 0 -3.990876 0.308241 2.723581 19 6 0 -4.550803 -1.377055 -0.311058 20 1 0 -4.891290 -0.570643 -0.962396 21 1 0 -3.538863 -1.724808 -0.562164 22 1 0 -5.256634 -2.219990 -0.330814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527172 0.000000 3 C 2.108661 1.341301 0.000000 4 C 1.579917 2.113195 1.530211 0.000000 5 C 1.505654 2.597456 3.277654 2.638420 0.000000 6 H 1.112140 2.225354 2.862929 2.252524 2.132219 7 H 2.340583 1.064282 2.242869 3.176083 3.116292 8 H 3.172277 2.244140 1.065085 2.342117 4.285647 9 O 2.425585 3.743667 4.323625 3.372488 1.211651 10 O 2.368464 2.711986 3.514919 3.388060 1.365043 11 C 3.727263 4.161373 4.911507 4.676637 2.404291 12 H 4.354518 4.448323 5.287573 5.343036 3.227563 13 H 4.138701 4.632750 5.119493 4.761406 2.830842 14 H 4.028167 4.717012 5.562616 5.140597 2.585025 15 H 2.252030 2.863794 2.219922 1.109851 3.431532 16 C 2.662798 3.258613 2.558052 1.509231 3.010029 17 O 3.403646 4.385273 3.831924 2.491461 3.436724 18 O 3.511384 3.716316 2.890592 2.425465 3.712247 19 C 3.423260 4.716803 4.393479 2.869684 3.487586 20 H 3.505825 4.697373 4.264778 2.779288 3.982380 21 H 2.945643 4.401006 4.400142 2.941567 2.724445 22 H 4.485110 5.790097 5.437113 3.927388 4.362941 6 7 8 9 10 6 H 0.000000 7 H 2.840168 0.000000 8 H 3.886814 2.907450 0.000000 9 O 2.675842 4.275668 5.330497 0.000000 10 O 3.178271 2.894471 4.382117 2.263438 0.000000 11 C 4.431024 4.240700 5.719641 2.693982 1.457138 12 H 5.073393 4.285122 6.004159 3.695625 2.004899 13 H 4.951723 4.881806 5.839022 2.980706 2.074157 14 H 4.496629 4.793220 6.465005 2.443771 2.111193 15 H 2.429538 3.887130 2.832510 3.954098 4.372903 16 C 3.470548 4.263079 3.055131 3.498635 3.599165 17 O 3.963174 5.387964 4.377773 3.440763 4.265960 18 O 4.463040 4.608802 3.066377 4.303436 3.903307 19 C 3.574535 5.694995 5.103435 3.157978 4.642939 20 H 3.454109 5.700395 4.908684 3.819604 5.194396 21 H 3.000443 5.271938 5.270032 2.174669 3.972038 22 H 4.616172 6.760417 6.091506 3.829308 5.467084 11 12 13 14 15 11 C 0.000000 12 H 1.095165 0.000000 13 H 1.095207 1.814383 0.000000 14 H 1.095120 1.817796 1.806249 0.000000 15 H 5.648851 6.361733 5.749476 5.993742 0.000000 16 C 4.572855 5.332597 4.304577 5.117908 2.157050 17 O 4.981021 5.906292 4.588580 5.310683 2.733420 18 O 4.732931 5.352341 4.295088 5.465606 3.162906 19 C 5.361988 6.368078 5.157450 5.419614 2.732946 20 H 6.105146 7.056835 6.012488 6.182075 2.225227 21 H 4.617336 5.646693 4.555284 4.527147 3.002339 22 H 5.984273 7.034358 5.648823 5.965037 3.763139 16 17 18 19 20 16 C 0.000000 17 O 1.380049 0.000000 18 O 1.205642 2.177723 0.000000 19 C 2.463267 1.444791 3.516073 0.000000 20 H 2.777915 2.098269 3.894817 1.091088 0.000000 21 H 2.811678 2.092801 3.890208 1.099095 1.822455 22 H 3.284516 1.987395 4.162141 1.099603 1.803529 21 22 21 H 0.000000 22 H 1.802628 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 0.326687 0.723561 -1.102032 2 6 0 0.610914 2.152979 -0.645706 3 6 0 -0.601441 2.330015 -0.099865 4 6 0 -1.099807 0.927282 -0.454150 5 6 0 1.191934 -0.376749 -0.547363 6 1 0 0.277731 0.602068 -2.206431 7 1 0 1.506462 2.716210 -0.761725 8 1 0 -1.120359 3.098242 0.424497 9 8 0 1.157092 -1.543749 -0.871394 10 8 0 2.086109 0.112031 0.360870 11 6 0 2.974749 -0.854045 0.993537 12 1 0 3.793348 -0.223796 1.356952 13 1 0 2.427142 -1.325794 1.816371 14 1 0 3.317685 -1.600256 0.269071 15 1 0 -1.913865 0.924138 -1.208516 16 6 0 -1.493715 0.081669 0.732253 17 8 0 -1.971698 -1.194955 0.517082 18 8 0 -1.492563 0.428838 1.886828 19 6 0 -1.991504 -1.777712 -0.804819 20 1 0 -2.594687 -1.176065 -1.486480 21 1 0 -0.963774 -1.923593 -1.166067 22 1 0 -2.468114 -2.750481 -0.615900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1805656 0.8321431 0.6738144 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 434.1765994691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003566 -0.000602 -0.000453 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198490708954 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9950 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 0.000127094 0.000002740 0.000324222 2 6 -0.000037534 0.000245686 -0.000089520 3 6 -0.000067095 0.000017899 0.000283372 4 6 -0.000038337 0.000015074 -0.000301582 5 6 -0.000692262 -0.000252370 -0.000426631 6 1 0.000244485 0.000155743 -0.000133510 7 1 0.000056852 -0.000040958 0.000004553 8 1 -0.000006973 0.000021197 -0.000022531 9 8 -0.000031769 -0.000125333 0.000157414 10 8 0.000415088 0.000179242 -0.000140918 11 6 -0.000128988 0.000107524 0.000209067 12 1 -0.000018396 0.000020161 0.000020014 13 1 -0.000017992 -0.000067096 -0.000039825 14 1 -0.000028937 -0.000032911 -0.000011706 15 1 -0.000022100 -0.000019815 -0.000071804 16 6 -0.000088132 -0.000578568 -0.000270634 17 8 -0.000100056 0.000394760 0.000240730 18 8 0.000210436 0.000022464 0.000341870 19 6 0.000005639 -0.000035736 -0.000160670 20 1 -0.000013143 0.000000960 0.000019050 21 1 0.000199063 -0.000020757 0.000064377 22 1 0.000033056 -0.000009908 0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692262 RMS 0.000191848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485852 RMS 0.000156595 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= -9.71D-05 DEPred=-7.65D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 2.5227D-01 2.5821D-01 Trust test= 1.27D+00 RLast= 8.61D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00163 0.00548 0.00805 0.00932 0.01089 Eigenvalues --- 0.01130 0.01389 0.01812 0.01938 0.03107 Eigenvalues --- 0.03362 0.03749 0.04825 0.05548 0.06516 Eigenvalues --- 0.06973 0.07558 0.08959 0.10057 0.10244 Eigenvalues --- 0.10927 0.11015 0.12089 0.15980 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16019 Eigenvalues --- 0.16337 0.20191 0.24374 0.24563 0.24885 Eigenvalues --- 0.24986 0.25008 0.25268 0.26677 0.29550 Eigenvalues --- 0.31092 0.32354 0.32599 0.33021 0.33715 Eigenvalues --- 0.33827 0.34183 0.34214 0.34218 0.34677 Eigenvalues --- 0.37160 0.37377 0.37862 0.37964 0.40684 Eigenvalues --- 0.49461 0.51432 0.52128 0.99401 1.01971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.49391074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92539 -0.56475 -0.09910 -0.26884 0.00730 Iteration 1 RMS(Cart)= 0.01777823 RMS(Int)= 0.00028470 Iteration 2 RMS(Cart)= 0.00029896 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88594 0.00015 -0.00017 0.00115 0.00098 2.88691 R2 2.98561 -0.00028 -0.00215 0.00130 -0.00084 2.98477 R3 2.84527 -0.00009 -0.00246 0.00212 -0.00034 2.84494 R4 2.10164 0.00016 0.00077 0.00041 0.00118 2.10282 R5 2.53469 0.00016 -0.00032 0.00054 0.00022 2.53491 R6 2.01120 0.00004 0.00009 0.00014 0.00022 2.01142 R7 2.89168 0.00011 0.00016 0.00058 0.00075 2.89243 R8 2.01272 0.00001 0.00006 -0.00003 0.00003 2.01275 R9 2.09731 0.00006 0.00052 0.00000 0.00052 2.09783 R10 2.85203 0.00016 0.00023 0.00102 0.00125 2.85328 R11 2.28969 0.00005 0.00022 -0.00003 0.00019 2.28988 R12 2.57956 0.00019 -0.00001 0.00079 0.00077 2.58033 R13 2.75359 -0.00002 -0.00003 0.00003 0.00000 2.75359 R14 2.06956 0.00000 0.00001 -0.00001 0.00000 2.06956 R15 2.06964 0.00001 0.00005 -0.00006 -0.00001 2.06963 R16 2.06948 0.00002 -0.00005 0.00013 0.00008 2.06956 R17 2.60791 -0.00038 -0.00088 -0.00067 -0.00155 2.60637 R18 2.27833 0.00032 0.00025 0.00044 0.00069 2.27902 R19 2.73026 0.00010 -0.00021 0.00086 0.00065 2.73091 R20 2.06186 -0.00001 -0.00005 -0.00003 -0.00008 2.06178 R21 2.07699 0.00018 0.00034 0.00074 0.00108 2.07807 R22 2.07795 -0.00001 -0.00006 -0.00007 -0.00013 2.07782 A1 1.49554 0.00005 0.00037 -0.00030 0.00007 1.49562 A2 2.05667 0.00016 0.00038 0.00207 0.00243 2.05909 A3 1.99015 -0.00010 -0.00057 -0.00226 -0.00283 1.98731 A4 2.05107 -0.00043 -0.00341 -0.00138 -0.00478 2.04629 A5 1.96228 0.00015 0.00218 0.00087 0.00306 1.96534 A6 1.88735 0.00013 0.00089 0.00068 0.00159 1.88894 A7 1.64779 -0.00006 -0.00026 0.00013 -0.00013 1.64766 A8 2.23874 -0.00002 -0.00010 -0.00048 -0.00058 2.23816 A9 2.39658 0.00007 0.00035 0.00032 0.00067 2.39725 A10 1.65004 -0.00010 -0.00038 0.00011 -0.00028 1.64977 A11 2.39782 0.00005 0.00016 0.00004 0.00020 2.39802 A12 2.23509 0.00005 0.00017 -0.00006 0.00011 2.23520 A13 1.48980 0.00011 0.00026 0.00009 0.00035 1.49014 A14 1.96402 0.00002 0.00016 0.00115 0.00131 1.96533 A15 2.07804 -0.00027 -0.00183 -0.00075 -0.00259 2.07545 A16 1.98106 -0.00004 0.00067 0.00077 0.00143 1.98249 A17 2.00052 -0.00004 -0.00069 -0.00235 -0.00305 1.99747 A18 1.91908 0.00018 0.00120 0.00087 0.00207 1.92115 A19 2.20038 0.00042 0.00185 0.00206 0.00388 2.20427 A20 1.93893 -0.00049 -0.00242 -0.00114 -0.00358 1.93535 A21 2.14319 0.00007 0.00066 -0.00094 -0.00031 2.14288 A22 2.03865 0.00010 -0.00021 0.00057 0.00035 2.03900 A23 1.79095 -0.00001 -0.00045 0.00042 -0.00004 1.79092 A24 1.88268 0.00004 0.00076 -0.00001 0.00075 1.88343 A25 1.93425 -0.00001 -0.00018 -0.00021 -0.00039 1.93386 A26 1.95229 0.00002 0.00029 0.00023 0.00052 1.95281 A27 1.95798 0.00004 0.00033 0.00027 0.00060 1.95858 A28 1.93916 -0.00007 -0.00070 -0.00063 -0.00132 1.93783 A29 2.07846 -0.00007 0.00052 0.00035 0.00086 2.07932 A30 2.20336 -0.00009 -0.00066 -0.00123 -0.00190 2.20145 A31 1.99986 0.00017 0.00036 0.00052 0.00086 2.00072 A32 2.11826 -0.00041 -0.00122 -0.00061 -0.00183 2.11643 A33 1.93561 0.00001 -0.00018 0.00029 0.00011 1.93572 A34 1.91924 -0.00019 -0.00074 -0.00117 -0.00191 1.91734 A35 1.77785 0.00004 -0.00005 0.00036 0.00031 1.77815 A36 1.96576 0.00007 0.00035 0.00039 0.00074 1.96651 A37 1.93428 0.00003 0.00039 0.00021 0.00060 1.93489 A38 1.92234 0.00004 0.00018 -0.00011 0.00007 1.92241 D1 -0.00413 0.00001 -0.00240 0.00392 0.00152 -0.00261 D2 3.12544 -0.00013 -0.00288 0.00155 -0.00133 3.12411 D3 -2.08033 0.00044 0.00123 0.00525 0.00648 -2.07385 D4 1.04924 0.00030 0.00076 0.00288 0.00363 1.05288 D5 1.96224 0.00019 0.00011 0.00450 0.00461 1.96685 D6 -1.19138 0.00004 -0.00036 0.00213 0.00177 -1.18961 D7 0.00362 -0.00001 0.00211 -0.00344 -0.00133 0.00229 D8 1.98544 0.00000 0.00295 -0.00245 0.00049 1.98594 D9 -2.01509 0.00002 0.00309 -0.00063 0.00245 -2.01264 D10 2.08509 0.00012 0.00201 -0.00152 0.00051 2.08560 D11 -2.21627 0.00013 0.00286 -0.00053 0.00233 -2.21394 D12 0.06638 0.00015 0.00300 0.00129 0.00429 0.07067 D13 -1.99031 0.00006 0.00235 -0.00094 0.00140 -1.98891 D14 -0.00849 0.00007 0.00319 0.00004 0.00323 -0.00526 D15 2.27417 0.00010 0.00333 0.00186 0.00519 2.27935 D16 -3.05098 -0.00022 -0.01669 -0.02669 -0.04338 -3.09436 D17 0.05157 -0.00008 -0.01626 -0.02730 -0.04356 0.00802 D18 1.48118 -0.00012 -0.01523 -0.02673 -0.04196 1.43922 D19 -1.69945 0.00002 -0.01481 -0.02733 -0.04214 -1.74158 D20 -0.76267 -0.00009 -0.01631 -0.02742 -0.04373 -0.80639 D21 2.33989 0.00005 -0.01588 -0.02803 -0.04390 2.29599 D22 0.00426 -0.00002 0.00248 -0.00405 -0.00157 0.00270 D23 3.12262 -0.00010 -0.00074 0.00059 -0.00015 3.12247 D24 -3.12340 0.00015 0.00304 -0.00129 0.00175 -3.12166 D25 -0.00505 0.00007 -0.00018 0.00335 0.00316 -0.00188 D26 -0.00412 0.00001 -0.00240 0.00391 0.00152 -0.00261 D27 -1.96894 -0.00005 -0.00275 0.00255 -0.00021 -1.96915 D28 2.08900 -0.00024 -0.00443 0.00273 -0.00171 2.08730 D29 -3.12574 0.00008 0.00037 -0.00008 0.00029 -3.12544 D30 1.19263 0.00001 0.00002 -0.00144 -0.00143 1.19120 D31 -1.03261 -0.00017 -0.00167 -0.00126 -0.00293 -1.03554 D32 -1.43072 0.00009 -0.00457 -0.01307 -0.01763 -1.44835 D33 1.77329 -0.00003 -0.00854 -0.00550 -0.01404 1.75926 D34 3.12821 0.00013 -0.00344 -0.01129 -0.01473 3.11347 D35 0.04903 0.00001 -0.00742 -0.00372 -0.01114 0.03790 D36 0.87178 0.00005 -0.00484 -0.01114 -0.01598 0.85580 D37 -2.20739 -0.00007 -0.00882 -0.00357 -0.01239 -2.21978 D38 3.12511 -0.00034 -0.01037 -0.00516 -0.01553 3.10958 D39 -0.05401 -0.00020 -0.00991 -0.00567 -0.01558 -0.06960 D40 2.79095 0.00004 0.00380 0.00842 0.01222 2.80317 D41 -1.42874 0.00007 0.00424 0.00887 0.01311 -1.41563 D42 0.69761 0.00001 0.00376 0.00797 0.01172 0.70933 D43 0.09626 0.00023 0.00357 0.01734 0.02091 0.11718 D44 -3.10068 0.00033 0.00706 0.01057 0.01762 -3.08306 D45 -1.03544 0.00000 -0.00177 -0.00469 -0.00645 -1.04189 D46 1.15036 -0.00005 -0.00198 -0.00482 -0.00680 1.14355 D47 -3.09452 -0.00007 -0.00212 -0.00525 -0.00737 -3.10189 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.068047 0.001800 NO RMS Displacement 0.017773 0.001200 NO Predicted change in Energy=-2.339497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711467 0.502486 0.061808 2 6 0 -1.192600 1.755963 0.764238 3 6 0 -2.406173 2.154027 1.174341 4 6 0 -3.141016 0.966925 0.547006 5 6 0 -1.219319 -0.834552 0.548198 6 1 0 -1.605615 0.530534 -1.045553 7 1 0 -0.187044 2.094028 0.850926 8 1 0 -2.818065 2.956231 1.741137 9 8 0 -1.494266 -1.915609 0.074841 10 8 0 -0.355838 -0.683997 1.595191 11 6 0 0.169201 -1.903673 2.195171 12 1 0 1.059309 -1.546206 2.723670 13 1 0 -0.587090 -2.292047 2.885571 14 1 0 0.413906 -2.642165 1.424373 15 1 0 -3.806072 1.250935 -0.295265 16 6 0 -3.892781 0.105468 1.533167 17 8 0 -4.617199 -0.972023 1.067864 18 8 0 -3.983867 0.297486 2.720299 19 6 0 -4.554793 -1.375306 -0.318456 20 1 0 -4.883056 -0.567406 -0.974138 21 1 0 -3.542471 -1.731361 -0.558650 22 1 0 -5.266567 -2.213018 -0.342775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527689 0.000000 3 C 2.109012 1.341417 0.000000 4 C 1.579471 2.113314 1.530606 0.000000 5 C 1.505476 2.599645 3.276016 2.634054 0.000000 6 H 1.112762 2.224320 2.864359 2.254803 2.133712 7 H 2.340851 1.064400 2.243375 3.176269 3.119907 8 H 3.172628 2.244351 1.065103 2.342560 4.283589 9 O 2.427865 3.747894 4.313051 3.353167 1.211753 10 O 2.365742 2.709992 3.526381 3.403153 1.365453 11 C 3.725285 4.158726 4.913203 4.681272 2.404896 12 H 4.354291 4.451381 5.301105 5.356904 3.229749 13 H 4.128835 4.610106 5.099504 4.755242 2.826184 14 H 4.032695 4.728654 5.569454 5.141281 2.588932 15 H 2.252786 2.864931 2.221493 1.110126 3.428116 16 C 2.660949 3.256740 2.556433 1.509891 3.000200 17 O 3.410220 4.388846 3.830425 2.491972 3.440136 18 O 3.503341 3.707358 2.885455 2.425231 3.693543 19 C 3.428586 4.720318 4.393313 2.869466 3.488393 20 H 3.503830 4.694620 4.261116 2.775383 3.976411 21 H 2.954254 4.408328 4.403484 2.943533 2.725145 22 H 4.491813 5.794436 5.436412 3.927049 4.367404 6 7 8 9 10 6 H 0.000000 7 H 2.837867 0.000000 8 H 3.888404 2.908289 0.000000 9 O 2.692823 4.288162 5.316372 0.000000 10 O 3.163946 2.880945 4.397172 2.263703 0.000000 11 C 4.424661 4.232673 5.722636 2.695007 1.457138 12 H 5.061790 4.279238 6.022570 3.697770 2.004872 13 H 4.945512 4.851544 5.816477 2.977394 2.074701 14 H 4.499446 4.808483 6.472095 2.447497 2.110949 15 H 2.433910 3.888691 2.833923 3.938074 4.384278 16 C 3.472982 4.260553 3.053705 3.458951 3.624509 17 O 3.974147 5.392032 4.372797 3.410155 4.303513 18 O 4.460048 4.597607 3.063785 4.253746 3.923235 19 C 3.585881 5.699207 5.101015 3.132640 4.665959 20 H 3.457194 5.697949 4.904378 3.794984 5.206798 21 H 3.017392 5.280095 5.271367 2.151837 3.986306 22 H 4.628557 6.765880 6.087609 3.806982 5.496260 11 12 13 14 15 11 C 0.000000 12 H 1.095165 0.000000 13 H 1.095199 1.814695 0.000000 14 H 1.095162 1.818198 1.805457 0.000000 15 H 5.653018 6.372589 5.747372 5.993463 0.000000 16 C 4.579802 5.354299 4.301706 5.109685 2.159346 17 O 5.004839 5.940886 4.613925 5.313049 2.730859 18 O 4.729570 5.369622 4.274470 5.446226 3.167696 19 C 5.377137 6.387635 5.181589 5.415751 2.730982 20 H 6.111908 7.067074 6.027194 6.173758 2.219713 21 H 4.624903 5.655465 4.572888 4.518281 3.005486 22 H 6.007032 7.061475 5.685593 5.964458 3.759558 16 17 18 19 20 16 C 0.000000 17 O 1.379230 0.000000 18 O 1.206006 2.177912 0.000000 19 C 2.461596 1.445134 3.515425 0.000000 20 H 2.778485 2.098611 3.899415 1.091045 0.000000 21 H 2.805772 2.092172 3.881051 1.099666 1.823346 22 H 3.283569 1.987876 4.162976 1.099534 1.803812 21 22 21 H 0.000000 22 H 1.803081 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 0.332210 0.724696 -1.099342 2 6 0 0.626350 2.150798 -0.637230 3 6 0 -0.584618 2.333549 -0.089913 4 6 0 -1.092951 0.935973 -0.452034 5 6 0 1.182917 -0.386900 -0.545168 6 1 0 0.286955 0.610124 -2.205265 7 1 0 1.526710 2.707252 -0.749740 8 1 0 -1.098336 3.102850 0.438022 9 8 0 1.112322 -1.559865 -0.841001 10 8 0 2.112483 0.100569 0.328183 11 6 0 2.981685 -0.873789 0.974996 12 1 0 3.822352 -0.257928 1.311719 13 1 0 2.432052 -1.309464 1.816157 14 1 0 3.293400 -1.648051 0.265960 15 1 0 -1.907607 0.941160 -1.206150 16 6 0 -1.489305 0.088696 0.733207 17 8 0 -1.992812 -1.176781 0.515668 18 8 0 -1.471489 0.430672 1.889574 19 6 0 -2.013836 -1.758419 -0.807083 20 1 0 -2.603582 -1.147166 -1.491880 21 1 0 -0.985094 -1.918888 -1.160925 22 1 0 -2.505589 -2.724262 -0.621879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1855459 0.8321274 0.6721617 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 434.2477305948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000467 -0.002229 0.004507 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198525920731 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9950 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 0.000270717 0.000187151 -0.000311839 2 6 -0.000149325 -0.000167246 0.000228895 3 6 0.000030243 -0.000025607 -0.000195152 4 6 -0.000146638 0.000056571 -0.000071541 5 6 -0.000183407 -0.000269772 -0.000221175 6 1 0.000031069 0.000012217 0.000211322 7 1 -0.000019146 -0.000020690 -0.000039798 8 1 0.000011299 -0.000017537 -0.000033697 9 8 0.000185570 0.000273291 0.000223363 10 8 0.000159780 -0.000039860 0.000020239 11 6 -0.000046305 0.000077895 -0.000012664 12 1 -0.000038098 -0.000004801 -0.000007767 13 1 -0.000023576 -0.000001834 0.000012203 14 1 0.000033038 0.000020661 -0.000026102 15 1 0.000129399 -0.000098243 0.000192852 16 6 -0.000272742 0.000009918 0.000035028 17 8 -0.000164446 0.000193898 0.000036271 18 8 0.000215909 -0.000086082 0.000049652 19 6 -0.000037515 -0.000092075 -0.000114220 20 1 -0.000007294 -0.000023919 0.000037603 21 1 -0.000019100 -0.000010736 -0.000028189 22 1 0.000040569 0.000026802 0.000014715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311839 RMS 0.000127486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373174 RMS 0.000099930 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 1 2 3 4 5 6 DE= -3.52D-05 DEPred=-2.34D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.2426D-01 3.6200D-01 Trust test= 1.51D+00 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00082 0.00559 0.00758 0.00927 0.01083 Eigenvalues --- 0.01130 0.01364 0.01815 0.01989 0.03166 Eigenvalues --- 0.03379 0.03752 0.04925 0.05535 0.06583 Eigenvalues --- 0.06962 0.07550 0.08941 0.10082 0.10257 Eigenvalues --- 0.10925 0.11017 0.12416 0.15964 0.15990 Eigenvalues --- 0.15999 0.16000 0.16005 0.16009 0.16038 Eigenvalues --- 0.16347 0.20209 0.24050 0.24747 0.24899 Eigenvalues --- 0.24988 0.25023 0.25510 0.26666 0.29642 Eigenvalues --- 0.31124 0.32505 0.32723 0.33574 0.33712 Eigenvalues --- 0.33934 0.34180 0.34217 0.34240 0.34674 Eigenvalues --- 0.37286 0.37532 0.37876 0.37978 0.40775 Eigenvalues --- 0.49675 0.51641 0.52201 1.00077 1.01971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.09771413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05661 0.71065 -0.33095 -0.16509 -0.27122 Iteration 1 RMS(Cart)= 0.02641204 RMS(Int)= 0.00029620 Iteration 2 RMS(Cart)= 0.00045262 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88691 -0.00018 -0.00011 0.00022 0.00012 2.88703 R2 2.98477 0.00031 -0.00174 0.00184 0.00010 2.98487 R3 2.84494 -0.00002 -0.00206 0.00135 -0.00071 2.84423 R4 2.10282 -0.00021 0.00077 -0.00045 0.00032 2.10313 R5 2.53491 -0.00015 -0.00030 0.00009 -0.00021 2.53470 R6 2.01142 -0.00003 0.00008 0.00000 0.00009 2.01151 R7 2.89243 -0.00008 0.00015 -0.00001 0.00014 2.89257 R8 2.01275 -0.00004 0.00006 -0.00013 -0.00007 2.01268 R9 2.09783 -0.00025 0.00052 -0.00084 -0.00032 2.09751 R10 2.85328 0.00013 0.00015 0.00089 0.00105 2.85433 R11 2.28988 -0.00037 0.00022 -0.00047 -0.00025 2.28963 R12 2.58033 0.00005 0.00007 0.00068 0.00075 2.58108 R13 2.75359 -0.00012 0.00003 -0.00029 -0.00026 2.75333 R14 2.06956 -0.00004 -0.00001 -0.00013 -0.00013 2.06943 R15 2.06963 0.00002 -0.00003 0.00000 -0.00003 2.06960 R16 2.06956 0.00001 -0.00005 0.00010 0.00005 2.06961 R17 2.60637 0.00004 -0.00084 -0.00046 -0.00130 2.60506 R18 2.27902 0.00002 0.00025 0.00029 0.00054 2.27956 R19 2.73091 0.00011 -0.00013 0.00074 0.00060 2.73151 R20 2.06178 -0.00004 -0.00006 -0.00013 -0.00019 2.06159 R21 2.07807 -0.00001 0.00035 0.00049 0.00085 2.07891 R22 2.07782 -0.00005 -0.00007 -0.00018 -0.00025 2.07757 A1 1.49562 -0.00003 0.00032 -0.00038 -0.00006 1.49555 A2 2.05909 -0.00014 0.00020 0.00039 0.00058 2.05967 A3 1.98731 0.00005 -0.00064 -0.00123 -0.00188 1.98543 A4 2.04629 0.00010 -0.00096 0.00040 -0.00056 2.04573 A5 1.96534 0.00002 0.00111 0.00056 0.00168 1.96701 A6 1.88894 0.00000 0.00005 0.00016 0.00021 1.88915 A7 1.64766 0.00006 -0.00023 0.00029 0.00005 1.64770 A8 2.23816 -0.00006 -0.00012 -0.00057 -0.00069 2.23746 A9 2.39725 0.00000 0.00034 0.00035 0.00068 2.39793 A10 1.64977 0.00011 -0.00027 0.00030 0.00002 1.64979 A11 2.39802 -0.00005 0.00014 -0.00012 0.00002 2.39804 A12 2.23520 -0.00005 0.00010 -0.00020 -0.00010 2.23509 A13 1.49014 -0.00013 0.00018 -0.00024 -0.00006 1.49008 A14 1.96533 0.00003 0.00003 0.00069 0.00072 1.96605 A15 2.07545 0.00018 -0.00047 0.00122 0.00075 2.07620 A16 1.98249 0.00002 0.00028 -0.00013 0.00015 1.98264 A17 1.99747 0.00001 -0.00081 -0.00175 -0.00256 1.99490 A18 1.92115 -0.00010 0.00065 0.00007 0.00072 1.92187 A19 2.20427 0.00024 0.00179 0.00173 0.00349 2.20775 A20 1.93535 -0.00016 -0.00183 -0.00094 -0.00280 1.93255 A21 2.14288 -0.00008 0.00024 -0.00108 -0.00086 2.14202 A22 2.03900 -0.00004 -0.00041 0.00007 -0.00034 2.03867 A23 1.79092 -0.00001 -0.00046 0.00020 -0.00026 1.79066 A24 1.88343 0.00000 0.00098 0.00005 0.00103 1.88447 A25 1.93386 -0.00003 -0.00034 -0.00038 -0.00072 1.93314 A26 1.95281 0.00000 0.00034 0.00017 0.00051 1.95332 A27 1.95858 0.00000 0.00026 0.00008 0.00034 1.95892 A28 1.93783 0.00003 -0.00071 -0.00012 -0.00083 1.93700 A29 2.07932 0.00017 0.00078 0.00051 0.00127 2.08059 A30 2.20145 -0.00014 -0.00099 -0.00088 -0.00189 2.19957 A31 2.00072 -0.00003 0.00031 0.00074 0.00103 2.00174 A32 2.11643 0.00025 -0.00089 -0.00036 -0.00125 2.11518 A33 1.93572 -0.00003 -0.00018 0.00003 -0.00014 1.93557 A34 1.91734 0.00007 -0.00062 -0.00092 -0.00155 1.91579 A35 1.77815 -0.00003 -0.00007 0.00018 0.00011 1.77826 A36 1.96651 0.00000 0.00034 0.00035 0.00069 1.96720 A37 1.93489 0.00001 0.00035 0.00027 0.00061 1.93550 A38 1.92241 -0.00002 0.00013 0.00005 0.00018 1.92259 D1 -0.00261 -0.00006 -0.00122 -0.00411 -0.00533 -0.00794 D2 3.12411 0.00001 -0.00228 -0.00053 -0.00282 3.12130 D3 -2.07385 -0.00013 -0.00033 -0.00443 -0.00476 -2.07861 D4 1.05288 -0.00006 -0.00139 -0.00086 -0.00225 1.05062 D5 1.96685 -0.00004 0.00008 -0.00379 -0.00371 1.96314 D6 -1.18961 0.00003 -0.00099 -0.00022 -0.00120 -1.19082 D7 0.00229 0.00005 0.00107 0.00360 0.00467 0.00696 D8 1.98594 0.00002 0.00145 0.00342 0.00487 1.99081 D9 -2.01264 0.00008 0.00200 0.00554 0.00754 -2.00510 D10 2.08560 -0.00010 0.00125 0.00393 0.00518 2.09078 D11 -2.21394 -0.00014 0.00163 0.00375 0.00538 -2.20856 D12 0.07067 -0.00007 0.00218 0.00587 0.00805 0.07872 D13 -1.98891 0.00001 0.00152 0.00504 0.00657 -1.98234 D14 -0.00526 -0.00002 0.00191 0.00486 0.00677 0.00151 D15 2.27935 0.00004 0.00245 0.00699 0.00944 2.28879 D16 -3.09436 0.00001 -0.02944 -0.02150 -0.05094 3.13788 D17 0.00802 -0.00002 -0.02573 -0.03002 -0.05575 -0.04773 D18 1.43922 0.00007 -0.02935 -0.02151 -0.05086 1.38836 D19 -1.74158 0.00004 -0.02564 -0.03003 -0.05567 -1.79725 D20 -0.80639 -0.00004 -0.03016 -0.02278 -0.05293 -0.85933 D21 2.29599 -0.00007 -0.02645 -0.03129 -0.05774 2.23825 D22 0.00270 0.00006 0.00126 0.00424 0.00550 0.00819 D23 3.12247 0.00006 -0.00073 0.00336 0.00263 3.12510 D24 -3.12166 -0.00002 0.00250 0.00011 0.00261 -3.11905 D25 -0.00188 -0.00003 0.00051 -0.00077 -0.00026 -0.00214 D26 -0.00261 -0.00006 -0.00122 -0.00410 -0.00532 -0.00793 D27 -1.96915 -0.00003 -0.00135 -0.00474 -0.00609 -1.97524 D28 2.08730 0.00008 -0.00179 -0.00315 -0.00494 2.08236 D29 -3.12544 -0.00005 0.00049 -0.00334 -0.00286 -3.12830 D30 1.19120 -0.00003 0.00035 -0.00399 -0.00363 1.18757 D31 -1.03554 0.00009 -0.00008 -0.00239 -0.00248 -1.03802 D32 -1.44835 -0.00022 -0.00893 -0.01380 -0.02273 -1.47108 D33 1.75926 -0.00021 -0.01023 -0.02095 -0.03118 1.72808 D34 3.11347 -0.00016 -0.00838 -0.01307 -0.02145 3.09202 D35 0.03790 -0.00015 -0.00968 -0.02022 -0.02990 0.00800 D36 0.85580 -0.00010 -0.00865 -0.01147 -0.02013 0.83567 D37 -2.21978 -0.00009 -0.00995 -0.01862 -0.02857 -2.24835 D38 3.10958 0.00000 -0.00568 0.00442 -0.00126 3.10832 D39 -0.06960 -0.00001 -0.00207 -0.00367 -0.00574 -0.07534 D40 2.80317 0.00003 0.00502 0.01002 0.01504 2.81821 D41 -1.41563 0.00003 0.00560 0.01034 0.01594 -1.39969 D42 0.70933 0.00005 0.00514 0.00999 0.01514 0.72447 D43 0.11718 -0.00002 0.00365 0.01211 0.01576 0.13293 D44 -3.08306 -0.00003 0.00475 0.01840 0.02316 -3.05990 D45 -1.04189 -0.00003 -0.00230 -0.00628 -0.00858 -1.05047 D46 1.14355 0.00000 -0.00244 -0.00646 -0.00891 1.13465 D47 -3.10189 -0.00001 -0.00259 -0.00669 -0.00929 -3.11117 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.093104 0.001800 NO RMS Displacement 0.026349 0.001200 NO Predicted change in Energy=-1.718590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706603 0.497448 0.074725 2 6 0 -1.197177 1.750692 0.784573 3 6 0 -2.416911 2.153309 1.170897 4 6 0 -3.142767 0.962955 0.539091 5 6 0 -1.223637 -0.839971 0.568062 6 1 0 -1.582256 0.526555 -1.030853 7 1 0 -0.192284 2.086318 0.887495 8 1 0 -2.837069 2.958855 1.726708 9 8 0 -1.529335 -1.925089 0.124109 10 8 0 -0.321720 -0.684296 1.581895 11 6 0 0.201097 -1.901281 2.188898 12 1 0 1.106762 -1.547017 2.692386 13 1 0 -0.544415 -2.270985 2.900911 14 1 0 0.419634 -2.653795 1.423780 15 1 0 -3.797436 1.242782 -0.312442 16 6 0 -3.906449 0.107556 1.522212 17 8 0 -4.645921 -0.957706 1.054480 18 8 0 -3.986620 0.293144 2.711444 19 6 0 -4.574588 -1.368243 -0.329609 20 1 0 -4.887789 -0.559926 -0.991946 21 1 0 -3.562944 -1.735842 -0.556981 22 1 0 -5.294454 -2.198745 -0.356870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527750 0.000000 3 C 2.109029 1.341305 0.000000 4 C 1.579525 2.113318 1.530682 0.000000 5 C 1.505101 2.599829 3.278268 2.633333 0.000000 6 H 1.112930 2.223189 2.861937 2.256184 2.133666 7 H 2.340569 1.064446 2.243606 3.176268 3.119117 8 H 3.172621 2.244220 1.065065 2.342542 4.286806 9 O 2.429516 3.749388 4.303125 3.334092 1.211621 10 O 2.363468 2.707640 3.551162 3.429167 1.365850 11 C 3.723298 4.155022 4.932545 4.701823 2.404860 12 H 4.352817 4.452277 5.331381 5.384713 3.231629 13 H 4.123376 4.591173 5.106229 4.773677 2.819810 14 H 4.033754 4.735205 5.587324 5.153082 2.592788 15 H 2.253220 2.867536 2.221531 1.109956 3.426017 16 C 2.662059 3.253331 2.554849 1.510445 3.000948 17 O 3.423008 4.393416 3.828897 2.492797 3.458684 18 O 3.491777 3.690294 2.880536 2.424840 3.675883 19 C 3.445233 4.730335 4.394135 2.870407 3.509097 20 H 3.517922 4.702723 4.259668 2.776391 3.992251 21 H 2.971976 4.421826 4.407318 2.943031 2.746028 22 H 4.508703 5.804190 5.436423 3.927957 4.390139 6 7 8 9 10 6 H 0.000000 7 H 2.836360 0.000000 8 H 3.885201 2.908692 0.000000 9 O 2.710590 4.296725 5.303904 0.000000 10 O 3.143496 2.859238 4.429504 2.263414 0.000000 11 C 4.409255 4.212997 5.750218 2.694126 1.456998 12 H 5.039150 4.259845 6.065412 3.699729 2.004504 13 H 4.935799 4.812892 5.829773 2.966536 2.075326 14 H 4.488587 4.809440 6.496132 2.453292 2.110339 15 H 2.436415 3.892110 2.832903 3.920493 4.402584 16 C 3.477869 4.255982 3.052098 3.425931 3.671631 17 O 3.992203 5.397114 4.366152 3.393306 4.364818 18 O 4.454238 4.575942 3.065484 4.201560 3.957621 19 C 3.610548 5.711385 5.096194 3.128818 4.712592 20 H 3.479728 5.708124 4.896770 3.793212 5.243007 21 H 3.044030 5.296864 5.270893 2.152966 4.023193 22 H 4.654237 6.778078 6.081190 3.805568 5.548013 11 12 13 14 15 11 C 0.000000 12 H 1.095094 0.000000 13 H 1.095186 1.814937 0.000000 14 H 1.095190 1.818368 1.804951 0.000000 15 H 5.668342 6.392427 5.766658 5.998455 0.000000 16 C 4.620804 5.407328 4.342987 5.133200 2.160226 17 O 5.066638 6.010273 4.685761 5.354713 2.725903 18 O 4.756631 5.415634 4.296444 5.455053 3.175136 19 C 5.425327 6.437558 5.243424 5.446951 2.724282 20 H 6.149290 7.105160 6.078401 6.195867 2.213675 21 H 4.662106 5.692117 4.621138 4.541694 2.997831 22 H 6.063868 7.120272 5.760314 6.002382 3.753285 16 17 18 19 20 16 C 0.000000 17 O 1.378541 0.000000 18 O 1.206293 2.178264 0.000000 19 C 2.460414 1.445452 3.514814 0.000000 20 H 2.780208 2.098711 3.905756 1.090945 0.000000 21 H 2.799850 2.091684 3.870257 1.100114 1.824058 22 H 3.282763 1.988135 4.163471 1.099401 1.804002 21 22 21 H 0.000000 22 H 1.803454 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 0.342056 0.721322 -1.091087 2 6 0 0.642177 2.143816 -0.621554 3 6 0 -0.574209 2.335629 -0.089849 4 6 0 -1.086940 0.940302 -0.454757 5 6 0 1.179346 -0.398403 -0.533870 6 1 0 0.307179 0.612567 -2.198141 7 1 0 1.548334 2.693034 -0.722969 8 1 0 -1.088878 3.108722 0.431502 9 8 0 1.072909 -1.576696 -0.795257 10 8 0 2.149357 0.089512 0.294720 11 6 0 3.012799 -0.888719 0.943084 12 1 0 3.872685 -0.283178 1.248283 13 1 0 2.473740 -1.296774 1.804676 14 1 0 3.292886 -1.683409 0.243470 15 1 0 -1.896250 0.948921 -1.214327 16 6 0 -1.496263 0.098787 0.730887 17 8 0 -2.028710 -1.154267 0.514719 18 8 0 -1.456613 0.436655 1.888219 19 6 0 -2.051615 -1.740172 -0.806464 20 1 0 -2.626999 -1.121504 -1.496640 21 1 0 -1.022591 -1.918112 -1.152437 22 1 0 -2.559755 -2.697285 -0.620962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962987 0.8255916 0.6655773 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 433.9856529166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000558 -0.002373 0.004418 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198537765197 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9950 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 0.000128046 0.000025913 -0.000075095 2 6 -0.000067135 0.000020261 -0.000105568 3 6 0.000044166 -0.000181040 0.000093892 4 6 -0.000592569 0.000416908 -0.000403676 5 6 0.000069536 -0.000358559 -0.000225459 6 1 -0.000153763 -0.000038935 0.000287580 7 1 -0.000011364 -0.000014850 -0.000009511 8 1 0.000027713 -0.000007763 -0.000030222 9 8 0.000073631 0.000356302 0.000148617 10 8 0.000058280 -0.000061985 0.000165054 11 6 -0.000039439 0.000015966 -0.000083633 12 1 -0.000025107 -0.000014269 0.000002433 13 1 -0.000010823 0.000010078 0.000049085 14 1 0.000057120 0.000045885 -0.000020043 15 1 0.000164172 -0.000134080 0.000127460 16 6 0.000877667 -0.000317528 0.000496342 17 8 -0.000405775 0.000195931 -0.000166133 18 8 -0.000219317 0.000062587 -0.000254520 19 6 0.000114221 -0.000089907 -0.000028072 20 1 -0.000004495 -0.000014163 0.000017549 21 1 -0.000106298 0.000064166 -0.000002770 22 1 0.000021533 0.000019081 0.000016690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877667 RMS 0.000207311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392133 RMS 0.000093004 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=-1.72D-05 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 6.0881D-01 4.6530D-01 Trust test= 6.89D-01 RLast= 1.55D-01 DXMaxT set to 4.65D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00062 0.00567 0.00795 0.00960 0.01127 Eigenvalues --- 0.01138 0.01540 0.01820 0.02153 0.03241 Eigenvalues --- 0.03388 0.03884 0.05018 0.05525 0.06612 Eigenvalues --- 0.06975 0.07554 0.09194 0.10091 0.10274 Eigenvalues --- 0.10924 0.11021 0.12549 0.15958 0.15990 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16041 Eigenvalues --- 0.16391 0.20202 0.24061 0.24759 0.24915 Eigenvalues --- 0.24994 0.25053 0.25599 0.26671 0.29670 Eigenvalues --- 0.31140 0.32535 0.32764 0.33712 0.33835 Eigenvalues --- 0.34180 0.34193 0.34219 0.34588 0.34675 Eigenvalues --- 0.37378 0.37458 0.37875 0.37974 0.40756 Eigenvalues --- 0.49653 0.51623 0.52293 1.00246 1.02279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.62312596D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71352 0.53106 -0.25827 0.08108 -0.06739 Iteration 1 RMS(Cart)= 0.00524275 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88703 -0.00010 0.00019 -0.00055 -0.00036 2.88667 R2 2.98487 0.00012 -0.00015 -0.00004 -0.00019 2.98468 R3 2.84423 0.00008 0.00014 -0.00050 -0.00037 2.84386 R4 2.10313 -0.00030 0.00022 -0.00082 -0.00060 2.10253 R5 2.53470 -0.00008 0.00009 -0.00026 -0.00017 2.53453 R6 2.01151 -0.00002 0.00003 -0.00005 -0.00002 2.01149 R7 2.89257 -0.00007 0.00013 -0.00029 -0.00016 2.89241 R8 2.01268 -0.00003 0.00003 -0.00010 -0.00007 2.01261 R9 2.09751 -0.00023 0.00024 -0.00080 -0.00056 2.09695 R10 2.85433 -0.00004 -0.00003 -0.00001 -0.00004 2.85429 R11 2.28963 -0.00039 0.00013 -0.00048 -0.00035 2.28928 R12 2.58108 0.00011 -0.00002 0.00027 0.00025 2.58133 R13 2.75333 -0.00008 0.00010 -0.00032 -0.00022 2.75310 R14 2.06943 -0.00002 0.00003 -0.00012 -0.00008 2.06935 R15 2.06960 0.00004 -0.00002 0.00009 0.00007 2.06968 R16 2.06961 -0.00001 0.00000 -0.00001 -0.00001 2.06960 R17 2.60506 0.00012 0.00000 -0.00017 -0.00016 2.60490 R18 2.27956 -0.00023 0.00001 -0.00007 -0.00006 2.27950 R19 2.73151 0.00000 0.00000 -0.00001 -0.00001 2.73149 R20 2.06159 -0.00002 0.00003 -0.00010 -0.00008 2.06151 R21 2.07891 -0.00012 0.00002 -0.00010 -0.00008 2.07883 R22 2.07757 -0.00003 0.00003 -0.00014 -0.00010 2.07746 A1 1.49555 -0.00002 0.00003 0.00007 0.00011 1.49566 A2 2.05967 -0.00004 0.00024 -0.00005 0.00019 2.05986 A3 1.98543 0.00002 -0.00017 0.00033 0.00016 1.98559 A4 2.04573 0.00015 -0.00012 0.00029 0.00016 2.04589 A5 1.96701 -0.00010 -0.00006 -0.00042 -0.00048 1.96653 A6 1.88915 -0.00001 0.00004 -0.00016 -0.00012 1.88903 A7 1.64770 0.00003 -0.00004 -0.00001 -0.00005 1.64765 A8 2.23746 -0.00003 0.00005 -0.00020 -0.00015 2.23731 A9 2.39793 0.00000 -0.00003 0.00024 0.00021 2.39814 A10 1.64979 0.00005 -0.00004 0.00009 0.00006 1.64985 A11 2.39804 -0.00004 0.00003 -0.00013 -0.00009 2.39795 A12 2.23509 0.00000 0.00003 0.00001 0.00004 2.23513 A13 1.49008 -0.00005 0.00007 -0.00019 -0.00012 1.48996 A14 1.96605 0.00003 0.00011 -0.00044 -0.00034 1.96571 A15 2.07620 0.00000 -0.00035 -0.00003 -0.00038 2.07582 A16 1.98264 0.00006 0.00011 0.00061 0.00073 1.98337 A17 1.99490 -0.00001 -0.00004 -0.00019 -0.00024 1.99467 A18 1.92187 -0.00002 0.00010 0.00020 0.00030 1.92217 A19 2.20775 -0.00005 -0.00001 0.00038 0.00037 2.20812 A20 1.93255 0.00006 0.00007 -0.00040 -0.00033 1.93222 A21 2.14202 -0.00001 0.00006 0.00000 0.00006 2.14207 A22 2.03867 -0.00003 0.00009 -0.00030 -0.00021 2.03845 A23 1.79066 0.00000 0.00004 -0.00020 -0.00017 1.79049 A24 1.88447 0.00002 0.00000 0.00034 0.00034 1.88481 A25 1.93314 -0.00003 0.00005 -0.00031 -0.00026 1.93288 A26 1.95332 -0.00003 0.00000 -0.00005 -0.00005 1.95328 A27 1.95892 -0.00002 0.00003 -0.00014 -0.00011 1.95881 A28 1.93700 0.00006 -0.00010 0.00033 0.00023 1.93723 A29 2.08059 -0.00017 -0.00001 -0.00081 -0.00083 2.07975 A30 2.19957 0.00014 -0.00009 0.00016 0.00006 2.19962 A31 2.00174 0.00001 -0.00014 0.00032 0.00017 2.00192 A32 2.11518 0.00003 0.00008 -0.00089 -0.00081 2.11437 A33 1.93557 -0.00002 0.00005 -0.00019 -0.00014 1.93543 A34 1.91579 0.00004 0.00006 -0.00050 -0.00044 1.91535 A35 1.77826 -0.00002 0.00001 -0.00002 0.00000 1.77826 A36 1.96720 -0.00001 -0.00002 0.00008 0.00006 1.96726 A37 1.93550 0.00001 -0.00005 0.00027 0.00022 1.93572 A38 1.92259 0.00001 -0.00006 0.00035 0.00029 1.92287 D1 -0.00794 0.00007 0.00244 -0.00266 -0.00022 -0.00816 D2 3.12130 0.00007 0.00066 -0.00075 -0.00008 3.12122 D3 -2.07861 -0.00009 0.00251 -0.00302 -0.00051 -2.07912 D4 1.05062 -0.00009 0.00074 -0.00111 -0.00037 1.05025 D5 1.96314 -0.00004 0.00238 -0.00306 -0.00068 1.96246 D6 -1.19082 -0.00004 0.00060 -0.00114 -0.00054 -1.19136 D7 0.00696 -0.00006 -0.00214 0.00233 0.00019 0.00715 D8 1.99081 -0.00001 -0.00198 0.00288 0.00090 1.99171 D9 -2.00510 -0.00001 -0.00207 0.00267 0.00060 -2.00450 D10 2.09078 -0.00009 -0.00186 0.00237 0.00050 2.09128 D11 -2.20856 -0.00004 -0.00170 0.00291 0.00121 -2.20734 D12 0.07872 -0.00004 -0.00179 0.00271 0.00091 0.07963 D13 -1.98234 -0.00006 -0.00197 0.00199 0.00002 -1.98232 D14 0.00151 -0.00001 -0.00181 0.00253 0.00073 0.00224 D15 2.28879 -0.00002 -0.00190 0.00233 0.00043 2.28922 D16 3.13788 0.00004 -0.00084 -0.00860 -0.00943 3.12845 D17 -0.04773 0.00006 0.00233 -0.00914 -0.00681 -0.05454 D18 1.38836 -0.00001 -0.00096 -0.00884 -0.00980 1.37856 D19 -1.79725 0.00002 0.00221 -0.00939 -0.00718 -1.80443 D20 -0.85933 0.00001 -0.00081 -0.00833 -0.00915 -0.86848 D21 2.23825 0.00003 0.00235 -0.00888 -0.00653 2.23172 D22 0.00819 -0.00007 -0.00252 0.00275 0.00023 0.00842 D23 3.12510 0.00000 -0.00091 0.00133 0.00042 3.12553 D24 -3.11905 -0.00007 -0.00046 0.00053 0.00007 -3.11898 D25 -0.00214 0.00000 0.00115 -0.00088 0.00027 -0.00187 D26 -0.00793 0.00007 0.00244 -0.00265 -0.00022 -0.00815 D27 -1.97524 0.00005 0.00228 -0.00214 0.00014 -1.97510 D28 2.08236 0.00004 0.00207 -0.00281 -0.00074 2.08162 D29 -3.12830 0.00001 0.00105 -0.00144 -0.00039 -3.12869 D30 1.18757 -0.00001 0.00089 -0.00092 -0.00003 1.18754 D31 -1.03802 -0.00002 0.00069 -0.00159 -0.00091 -1.03892 D32 -1.47108 -0.00028 -0.00087 -0.00954 -0.01040 -1.48149 D33 1.72808 0.00007 0.00400 -0.00220 0.00180 1.72988 D34 3.09202 -0.00020 -0.00074 -0.00916 -0.00990 3.08212 D35 0.00800 0.00015 0.00413 -0.00182 0.00230 0.01031 D36 0.83567 -0.00026 -0.00095 -0.01002 -0.01097 0.82470 D37 -2.24835 0.00009 0.00392 -0.00269 0.00123 -2.24712 D38 3.10832 0.00006 -0.00232 0.00242 0.00011 3.10843 D39 -0.07534 0.00008 0.00072 0.00191 0.00262 -0.07271 D40 2.81821 0.00002 -0.00092 0.00570 0.00478 2.82299 D41 -1.39969 0.00000 -0.00090 0.00569 0.00479 -1.39490 D42 0.72447 0.00007 -0.00100 0.00612 0.00513 0.72959 D43 0.13293 0.00014 0.00022 0.01266 0.01288 0.14582 D44 -3.05990 -0.00017 -0.00410 0.00613 0.00203 -3.05788 D45 -1.05047 -0.00003 0.00080 -0.00491 -0.00411 -1.05458 D46 1.13465 -0.00004 0.00086 -0.00531 -0.00445 1.13020 D47 -3.11117 -0.00002 0.00082 -0.00513 -0.00431 -3.11548 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017171 0.001800 NO RMS Displacement 0.005239 0.001200 NO Predicted change in Energy=-6.232807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705828 0.495928 0.076786 2 6 0 -1.198025 1.749557 0.786706 3 6 0 -2.418480 2.151987 1.170634 4 6 0 -3.142862 0.960969 0.538587 5 6 0 -1.223058 -0.841009 0.571030 6 1 0 -1.580313 0.524557 -1.028351 7 1 0 -0.193371 2.085436 0.890988 8 1 0 -2.839785 2.957889 1.724986 9 8 0 -1.534514 -1.926769 0.133196 10 8 0 -0.315999 -0.684083 1.580252 11 6 0 0.207596 -1.900369 2.187703 12 1 0 1.113471 -1.545309 2.690159 13 1 0 -0.537073 -2.270072 2.900659 14 1 0 0.426012 -2.653069 1.422743 15 1 0 -3.796136 1.239053 -0.314198 16 6 0 -3.906956 0.105736 1.521502 17 8 0 -4.654449 -0.952808 1.051530 18 8 0 -3.990235 0.293216 2.710191 19 6 0 -4.578537 -1.365868 -0.331556 20 1 0 -4.883492 -0.556626 -0.996540 21 1 0 -3.567788 -1.739474 -0.552835 22 1 0 -5.303061 -2.192153 -0.361205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527559 0.000000 3 C 2.108769 1.341216 0.000000 4 C 1.579427 2.113250 1.530599 0.000000 5 C 1.504907 2.599649 3.278198 2.633216 0.000000 6 H 1.112610 2.222882 2.861222 2.255507 2.133172 7 H 2.340297 1.064434 2.243600 3.176179 3.118767 8 H 3.172329 2.244061 1.065026 2.342452 4.286845 9 O 2.429402 3.749090 4.300456 3.330189 1.211436 10 O 2.363147 2.707451 3.554083 3.432553 1.365984 11 C 3.722823 4.154579 4.934805 4.704510 2.404714 12 H 4.352565 4.452223 5.334195 5.387677 3.232045 13 H 4.122015 4.589452 5.107572 4.775892 2.817795 14 H 4.033922 4.735520 5.589567 5.155567 2.593918 15 H 2.252663 2.867540 2.221736 1.109658 3.425057 16 C 2.661657 3.252749 2.554567 1.510425 3.000505 17 O 3.426854 4.395427 3.827988 2.492097 3.466673 18 O 3.492052 3.690143 2.880222 2.424829 3.676920 19 C 3.447533 4.731199 4.392917 2.869230 3.514168 20 H 3.515316 4.699055 4.255527 2.772996 3.992108 21 H 2.976632 4.425323 4.408483 2.943494 2.751013 22 H 4.511951 5.805695 5.434969 3.926610 4.397849 6 7 8 9 10 6 H 0.000000 7 H 2.836162 0.000000 8 H 3.884358 2.908648 0.000000 9 O 2.712985 4.297755 5.300699 0.000000 10 O 3.140718 2.856634 4.433329 2.263409 0.000000 11 C 4.406801 4.210568 5.753547 2.693817 1.456880 12 H 5.036679 4.257600 6.069480 3.700729 2.004242 13 H 4.933094 4.809091 5.832347 2.961688 2.075502 14 H 4.486703 4.808308 6.499202 2.456442 2.110046 15 H 2.435240 3.892140 2.833244 3.916315 4.404401 16 C 3.477130 4.255288 3.052054 3.418618 3.677259 17 O 3.994850 5.399807 4.363496 3.394986 4.378802 18 O 4.453980 4.575776 3.065069 4.195212 3.966344 19 C 3.612281 5.712774 5.093868 3.129964 4.721130 20 H 3.475768 5.704428 4.892367 3.790679 5.245770 21 H 3.049919 5.301061 5.271022 2.154048 4.029645 22 H 4.656656 6.780464 6.078063 3.810093 5.560065 11 12 13 14 15 11 C 0.000000 12 H 1.095051 0.000000 13 H 1.095225 1.814906 0.000000 14 H 1.095184 1.818261 1.805119 0.000000 15 H 5.669687 6.393987 5.768081 5.999343 0.000000 16 C 4.625778 5.412614 4.347718 5.137642 2.160205 17 O 5.082150 6.025368 4.701835 5.370268 2.721428 18 O 4.765144 5.424794 4.304771 5.462725 3.174777 19 C 5.435019 6.446853 5.253402 5.457102 2.719939 20 H 6.153392 7.108643 6.084030 6.199907 2.207351 21 H 4.667972 5.698148 4.625299 4.548407 2.996784 22 H 6.078603 7.134501 5.775853 6.018072 3.747827 16 17 18 19 20 16 C 0.000000 17 O 1.378454 0.000000 18 O 1.206260 2.178281 0.000000 19 C 2.459769 1.445445 3.514382 0.000000 20 H 2.780807 2.098574 3.906404 1.090905 0.000000 21 H 2.796911 2.091331 3.867509 1.100072 1.824028 22 H 3.282376 1.988089 4.163418 1.099346 1.804061 21 22 21 H 0.000000 22 H 1.803556 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 0.344776 0.719846 -1.089777 2 6 0 0.645833 2.141920 -0.620196 3 6 0 -0.570925 2.335070 -0.090053 4 6 0 -1.084595 0.940190 -0.455004 5 6 0 1.180359 -0.400656 -0.532083 6 1 0 0.310416 0.610929 -2.196510 7 1 0 1.552728 2.690046 -0.720791 8 1 0 -1.085430 3.108925 0.430250 9 8 0 1.067271 -1.579701 -0.786333 10 8 0 2.155670 0.087315 0.290451 11 6 0 3.018515 -0.891386 0.938636 12 1 0 3.879438 -0.286573 1.242197 13 1 0 2.480197 -1.298195 1.801329 14 1 0 3.296870 -1.686754 0.239112 15 1 0 -1.892728 0.948507 -1.215393 16 6 0 -1.495113 0.099458 0.730757 17 8 0 -2.039288 -1.148228 0.513303 18 8 0 -1.457784 0.438434 1.887808 19 6 0 -2.058742 -1.735515 -0.807313 20 1 0 -2.626101 -1.113734 -1.501263 21 1 0 -1.028877 -1.920256 -1.147031 22 1 0 -2.574117 -2.689023 -0.623538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987959 0.8237219 0.6642525 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 433.9297435022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 -0.000120 0.000919 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198542716986 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9950 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 0.000179451 -0.000011916 -0.000159339 2 6 0.000079686 0.000071631 -0.000114471 3 6 -0.000045005 -0.000069352 0.000140805 4 6 -0.000200931 0.000160366 -0.000236807 5 6 -0.000060053 -0.000219992 0.000106452 6 1 -0.000096872 -0.000015607 0.000102909 7 1 0.000003187 -0.000000701 0.000004379 8 1 0.000008711 0.000008987 -0.000008519 9 8 0.000094379 0.000128475 -0.000006050 10 8 0.000078971 -0.000041076 0.000056642 11 6 -0.000035028 -0.000020890 -0.000058450 12 1 0.000003216 -0.000011270 0.000023713 13 1 0.000006335 -0.000004175 0.000030212 14 1 0.000041999 0.000036439 -0.000002349 15 1 0.000035779 -0.000063883 0.000071744 16 6 -0.000047149 0.000379708 0.000370376 17 8 -0.000218584 -0.000039898 -0.000140274 18 8 0.000119981 -0.000159676 -0.000130116 19 6 0.000135057 -0.000171676 0.000010741 20 1 -0.000020289 0.000000066 -0.000007631 21 1 -0.000072890 0.000040167 -0.000050631 22 1 0.000010048 0.000004273 -0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379708 RMS 0.000112766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283833 RMS 0.000066381 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= -4.95D-06 DEPred=-6.23D-06 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 7.8254D-01 9.7802D-02 Trust test= 7.94D-01 RLast= 3.26D-02 DXMaxT set to 4.65D-01 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00067 0.00627 0.00692 0.00962 0.01125 Eigenvalues --- 0.01146 0.01820 0.01982 0.02193 0.03386 Eigenvalues --- 0.03749 0.03793 0.05147 0.05776 0.06870 Eigenvalues --- 0.07029 0.07557 0.09062 0.10094 0.10245 Eigenvalues --- 0.10924 0.11032 0.12328 0.15954 0.15988 Eigenvalues --- 0.15996 0.16001 0.16003 0.16033 0.16037 Eigenvalues --- 0.16341 0.20207 0.24212 0.24760 0.24900 Eigenvalues --- 0.24976 0.24995 0.25674 0.26689 0.29721 Eigenvalues --- 0.31138 0.32401 0.32668 0.33708 0.33765 Eigenvalues --- 0.34169 0.34205 0.34229 0.34457 0.34711 Eigenvalues --- 0.37386 0.37637 0.37869 0.37975 0.41297 Eigenvalues --- 0.50490 0.51585 0.52487 0.99587 1.02025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.15201692D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89804 0.13731 0.02029 -0.13102 0.07538 Iteration 1 RMS(Cart)= 0.00583780 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88667 0.00002 0.00011 -0.00024 -0.00014 2.88653 R2 2.98468 0.00023 0.00016 0.00013 0.00029 2.98497 R3 2.84386 0.00021 0.00020 -0.00016 0.00004 2.84390 R4 2.10253 -0.00011 0.00009 -0.00060 -0.00051 2.10202 R5 2.53453 0.00006 0.00004 -0.00005 -0.00001 2.53452 R6 2.01149 0.00000 0.00001 0.00000 0.00001 2.01150 R7 2.89241 0.00001 0.00004 -0.00004 0.00000 2.89242 R8 2.01261 0.00000 0.00000 -0.00004 -0.00004 2.01257 R9 2.09695 -0.00009 0.00005 -0.00053 -0.00048 2.09647 R10 2.85429 0.00005 0.00006 0.00009 0.00015 2.85444 R11 2.28928 -0.00014 0.00003 -0.00031 -0.00029 2.28899 R12 2.58133 0.00010 0.00006 0.00027 0.00033 2.58166 R13 2.75310 0.00000 0.00003 -0.00016 -0.00013 2.75297 R14 2.06935 0.00001 0.00000 -0.00003 -0.00003 2.06932 R15 2.06968 0.00002 -0.00003 0.00011 0.00008 2.06976 R16 2.06960 -0.00002 0.00001 -0.00005 -0.00004 2.06956 R17 2.60490 0.00028 -0.00005 0.00024 0.00019 2.60509 R18 2.27950 -0.00016 0.00004 -0.00015 -0.00011 2.27940 R19 2.73149 0.00009 0.00007 0.00009 0.00016 2.73166 R20 2.06151 0.00001 0.00000 -0.00003 -0.00003 2.06148 R21 2.07883 -0.00007 0.00007 -0.00020 -0.00013 2.07871 R22 2.07746 -0.00001 0.00000 -0.00009 -0.00009 2.07737 A1 1.49566 -0.00002 -0.00004 0.00012 0.00008 1.49574 A2 2.05986 -0.00002 0.00007 0.00004 0.00011 2.05998 A3 1.98559 0.00000 -0.00019 0.00023 0.00004 1.98563 A4 2.04589 0.00011 0.00052 -0.00021 0.00031 2.04620 A5 1.96653 -0.00007 -0.00014 -0.00051 -0.00065 1.96588 A6 1.88903 -0.00001 -0.00018 0.00025 0.00006 1.88909 A7 1.64765 0.00002 0.00002 -0.00004 -0.00002 1.64763 A8 2.23731 -0.00001 -0.00003 -0.00012 -0.00016 2.23715 A9 2.39814 -0.00001 0.00002 0.00013 0.00014 2.39828 A10 1.64985 0.00004 0.00002 0.00013 0.00015 1.65000 A11 2.39795 -0.00003 0.00001 -0.00014 -0.00013 2.39781 A12 2.23513 -0.00001 -0.00003 0.00006 0.00004 2.23517 A13 1.48996 -0.00004 0.00000 -0.00016 -0.00017 1.48979 A14 1.96571 0.00004 0.00005 0.00002 0.00007 1.96578 A15 2.07582 0.00002 0.00038 -0.00084 -0.00047 2.07535 A16 1.98337 0.00005 -0.00012 0.00088 0.00077 1.98414 A17 1.99467 -0.00001 -0.00019 -0.00012 -0.00031 1.99435 A18 1.92217 -0.00005 -0.00011 0.00022 0.00011 1.92228 A19 2.20812 -0.00005 0.00015 0.00017 0.00031 2.20844 A20 1.93222 0.00009 0.00004 -0.00036 -0.00031 1.93191 A21 2.14207 -0.00004 -0.00018 0.00011 -0.00007 2.14200 A22 2.03845 0.00001 -0.00002 -0.00009 -0.00011 2.03834 A23 1.79049 0.00001 0.00002 -0.00015 -0.00012 1.79036 A24 1.88481 0.00003 0.00006 0.00044 0.00050 1.88531 A25 1.93288 -0.00002 -0.00005 -0.00022 -0.00027 1.93261 A26 1.95328 -0.00003 0.00004 -0.00021 -0.00016 1.95311 A27 1.95881 -0.00002 0.00001 -0.00020 -0.00019 1.95863 A28 1.93723 0.00003 -0.00008 0.00032 0.00024 1.93747 A29 2.07975 -0.00007 0.00020 -0.00077 -0.00057 2.07918 A30 2.19962 0.00009 -0.00020 0.00054 0.00034 2.19997 A31 2.00192 -0.00002 0.00004 0.00026 0.00031 2.00222 A32 2.11437 0.00017 0.00007 -0.00032 -0.00025 2.11412 A33 1.93543 -0.00002 0.00002 -0.00024 -0.00022 1.93522 A34 1.91535 0.00010 -0.00005 0.00009 0.00004 1.91539 A35 1.77826 0.00000 0.00002 -0.00002 -0.00001 1.77826 A36 1.96726 -0.00004 0.00003 -0.00010 -0.00007 1.96720 A37 1.93572 -0.00002 0.00000 0.00005 0.00005 1.93578 A38 1.92287 -0.00001 -0.00003 0.00023 0.00020 1.92307 D1 -0.00816 0.00006 0.00021 0.00316 0.00336 -0.00479 D2 3.12122 0.00005 0.00009 0.00097 0.00106 3.12227 D3 -2.07912 -0.00005 -0.00039 0.00333 0.00294 -2.07618 D4 1.05025 -0.00006 -0.00051 0.00114 0.00064 1.05089 D5 1.96246 -0.00002 0.00001 0.00268 0.00269 1.96514 D6 -1.19136 -0.00004 -0.00011 0.00049 0.00038 -1.19097 D7 0.00715 -0.00005 -0.00018 -0.00277 -0.00295 0.00420 D8 1.99171 -0.00001 -0.00030 -0.00187 -0.00217 1.98953 D9 -2.00450 -0.00002 -0.00002 -0.00239 -0.00241 -2.00691 D10 2.09128 -0.00006 -0.00001 -0.00270 -0.00271 2.08857 D11 -2.20734 -0.00003 -0.00013 -0.00180 -0.00194 -2.20928 D12 0.07963 -0.00004 0.00014 -0.00231 -0.00217 0.07746 D13 -1.98232 -0.00004 0.00006 -0.00302 -0.00296 -1.98528 D14 0.00224 0.00000 -0.00006 -0.00212 -0.00219 0.00006 D15 2.28922 -0.00001 0.00021 -0.00263 -0.00242 2.28680 D16 3.12845 0.00007 -0.00541 0.00041 -0.00500 3.12345 D17 -0.05454 0.00000 -0.00507 -0.00173 -0.00679 -0.06134 D18 1.37856 0.00005 -0.00574 0.00037 -0.00537 1.37319 D19 -1.80443 -0.00002 -0.00539 -0.00177 -0.00716 -1.81159 D20 -0.86848 0.00006 -0.00580 0.00103 -0.00477 -0.87325 D21 2.23172 -0.00002 -0.00546 -0.00111 -0.00657 2.22515 D22 0.00842 -0.00006 -0.00021 -0.00326 -0.00347 0.00495 D23 3.12553 0.00000 0.00010 -0.00083 -0.00072 3.12481 D24 -3.11898 -0.00005 -0.00007 -0.00072 -0.00079 -3.11977 D25 -0.00187 0.00001 0.00024 0.00172 0.00196 0.00008 D26 -0.00815 0.00006 0.00021 0.00315 0.00336 -0.00479 D27 -1.97510 0.00003 0.00016 0.00312 0.00328 -1.97182 D28 2.08162 0.00006 0.00059 0.00212 0.00271 2.08433 D29 -3.12869 0.00001 -0.00007 0.00107 0.00100 -3.12769 D30 1.18754 -0.00002 -0.00011 0.00103 0.00092 1.18846 D31 -1.03892 0.00001 0.00032 0.00003 0.00035 -1.03857 D32 -1.48149 -0.00003 -0.00084 -0.00569 -0.00653 -1.48802 D33 1.72988 -0.00010 -0.00175 -0.00634 -0.00808 1.72180 D34 3.08212 0.00002 -0.00093 -0.00495 -0.00588 3.07625 D35 0.01031 -0.00006 -0.00183 -0.00560 -0.00743 0.00288 D36 0.82470 0.00000 -0.00051 -0.00627 -0.00677 0.81793 D37 -2.24712 -0.00007 -0.00141 -0.00691 -0.00832 -2.25544 D38 3.10843 0.00010 0.00101 0.00139 0.00240 3.11083 D39 -0.07271 0.00003 0.00135 -0.00065 0.00070 -0.07202 D40 2.82299 0.00002 0.00072 0.00538 0.00611 2.82909 D41 -1.39490 0.00001 0.00081 0.00527 0.00608 -1.38883 D42 0.72959 0.00006 0.00072 0.00581 0.00653 0.73612 D43 0.14582 0.00001 0.00002 0.00768 0.00770 0.15352 D44 -3.05788 0.00008 0.00082 0.00827 0.00909 -3.04879 D45 -1.05458 -0.00005 -0.00025 -0.00526 -0.00551 -1.06009 D46 1.13020 -0.00004 -0.00023 -0.00549 -0.00571 1.12448 D47 -3.11548 -0.00001 -0.00027 -0.00520 -0.00547 -3.12095 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.020837 0.001800 NO RMS Displacement 0.005828 0.001200 NO Predicted change in Energy=-2.920702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705910 0.493045 0.078946 2 6 0 -1.198407 1.748115 0.786376 3 6 0 -2.418699 2.149611 1.171776 4 6 0 -3.143453 0.959731 0.538011 5 6 0 -1.223894 -0.842968 0.576481 6 1 0 -1.579822 0.519196 -1.025916 7 1 0 -0.193747 2.084160 0.890129 8 1 0 -2.839856 2.955496 1.726224 9 8 0 -1.538786 -1.929799 0.144222 10 8 0 -0.311054 -0.683508 1.580316 11 6 0 0.215125 -1.898297 2.188365 12 1 0 1.120501 -1.541018 2.690115 13 1 0 -0.528200 -2.269346 2.902090 14 1 0 0.434952 -2.650757 1.423603 15 1 0 -3.794830 1.238044 -0.315818 16 6 0 -3.909779 0.105003 1.519747 17 8 0 -4.663303 -0.948184 1.047084 18 8 0 -3.988690 0.287773 2.709409 19 6 0 -4.584481 -1.362214 -0.335640 20 1 0 -4.885858 -0.552552 -1.001719 21 1 0 -3.573962 -1.737951 -0.554008 22 1 0 -5.310732 -2.186860 -0.366828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527487 0.000000 3 C 2.108685 1.341210 0.000000 4 C 1.579579 2.113395 1.530601 0.000000 5 C 1.504929 2.599695 3.276806 2.633612 0.000000 6 H 1.112341 2.222638 2.862134 2.254968 2.133038 7 H 2.340149 1.064440 2.243662 3.176333 3.118918 8 H 3.172227 2.243979 1.065006 2.342456 4.285041 9 O 2.429479 3.749037 4.297872 3.328576 1.211284 10 O 2.363052 2.707495 3.554664 3.436441 1.366158 11 C 3.722706 4.154512 4.935184 4.708720 2.404717 12 H 4.352495 4.451961 5.334045 5.391346 3.232786 13 H 4.121643 4.589708 5.108341 4.780727 2.815493 14 H 4.034214 4.735398 5.590194 5.159931 2.595667 15 H 2.252654 2.866429 2.222077 1.109402 3.425860 16 C 2.661489 3.254103 2.554373 1.510503 3.000396 17 O 3.429374 4.398125 3.827549 2.491835 3.473050 18 O 3.488919 3.690032 2.880213 2.425061 3.670430 19 C 3.449644 4.732713 4.392702 2.869017 3.520672 20 H 3.517554 4.699750 4.255894 2.773760 3.998130 21 H 2.977851 4.426347 4.407505 2.941995 2.757141 22 H 4.513907 5.807334 5.434716 3.926432 4.404331 6 7 8 9 10 6 H 0.000000 7 H 2.835761 0.000000 8 H 3.885553 2.908638 0.000000 9 O 2.714496 4.298532 5.297323 0.000000 10 O 3.138266 2.854839 4.433789 2.263390 0.000000 11 C 4.404283 4.208629 5.753764 2.693643 1.456811 12 H 5.034393 4.255481 6.068950 3.701963 2.004077 13 H 4.930629 4.807583 5.833128 2.956757 2.075842 14 H 4.484201 4.806173 6.499694 2.460129 2.109775 15 H 2.434592 3.890760 2.834000 3.916197 4.407310 16 C 3.475723 4.257038 3.051668 3.413810 3.684595 17 O 3.994795 5.403395 4.361756 3.397254 4.392774 18 O 4.450714 4.575847 3.066466 4.183281 3.967776 19 C 3.611671 5.714766 5.092900 3.135073 4.732200 20 H 3.475501 5.705019 4.892259 3.796431 5.254797 21 H 3.048607 5.302822 5.269423 2.160156 4.039030 22 H 4.655838 6.782705 6.077000 3.815079 5.572093 11 12 13 14 15 11 C 0.000000 12 H 1.095037 0.000000 13 H 1.095269 1.814831 0.000000 14 H 1.095162 1.818118 1.805287 0.000000 15 H 5.673385 6.396819 5.773004 6.003283 0.000000 16 C 4.634123 5.420596 4.357003 5.145886 2.160160 17 O 5.099441 6.041804 4.720761 5.388202 2.718702 18 O 4.766807 5.426664 4.307084 5.464143 3.176884 19 C 5.449239 6.460185 5.268700 5.472658 2.717588 20 H 6.165038 7.119203 6.097236 6.212541 2.206136 21 H 4.680118 5.709738 4.637204 4.562406 2.993670 22 H 6.094865 7.150019 5.793551 6.036035 3.745735 16 17 18 19 20 16 C 0.000000 17 O 1.378555 0.000000 18 O 1.206204 2.178536 0.000000 19 C 2.459758 1.445531 3.514221 0.000000 20 H 2.782606 2.098487 3.909415 1.090890 0.000000 21 H 2.794586 2.091385 3.863347 1.100005 1.823921 22 H 3.282449 1.988122 4.163513 1.099297 1.804042 21 22 21 H 0.000000 22 H 1.803587 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 0.346142 0.717422 -1.088409 2 6 0 0.651302 2.139357 -0.621295 3 6 0 -0.563303 2.335161 -0.087216 4 6 0 -1.082599 0.942737 -0.453587 5 6 0 1.179020 -0.404561 -0.529590 6 1 0 0.310497 0.606888 -2.194670 7 1 0 1.559500 2.684958 -0.723903 8 1 0 -1.074387 3.110301 0.434501 9 8 0 1.059685 -1.584074 -0.778022 10 8 0 2.161595 0.083010 0.284786 11 6 0 3.025044 -0.896455 0.930854 12 1 0 3.887237 -0.292364 1.232193 13 1 0 2.488889 -1.303009 1.795067 14 1 0 3.301069 -1.691755 0.230362 15 1 0 -1.890518 0.954235 -1.213791 16 6 0 -1.495742 0.102511 0.731720 17 8 0 -2.051370 -1.139915 0.512478 18 8 0 -1.449808 0.437305 1.889619 19 6 0 -2.071990 -1.726810 -0.808388 20 1 0 -2.635641 -1.102066 -1.502675 21 1 0 -1.042665 -1.916088 -1.147027 22 1 0 -2.592046 -2.677883 -0.625481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014372 0.8217175 0.6630312 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 433.8603312459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000135 -0.000761 0.001548 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198545343535 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9950 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 0.000017238 0.000075791 -0.000281142 2 6 0.000107361 -0.000105102 0.000175872 3 6 -0.000097770 0.000143809 -0.000164985 4 6 -0.000092940 -0.000011173 0.000133875 5 6 0.000094035 -0.000066306 0.000134101 6 1 -0.000038246 -0.000041255 -0.000038355 7 1 -0.000001857 0.000020118 -0.000007970 8 1 0.000002236 0.000001909 0.000018837 9 8 -0.000034818 0.000011321 -0.000050316 10 8 0.000023977 -0.000019762 0.000009294 11 6 -0.000051269 -0.000039917 -0.000028553 12 1 0.000012810 0.000003719 0.000029573 13 1 0.000018518 -0.000011998 0.000003834 14 1 0.000017147 0.000033423 0.000004042 15 1 0.000014127 0.000019923 0.000006547 16 6 0.000119528 0.000206209 0.000307175 17 8 -0.000204239 -0.000053559 -0.000138152 18 8 0.000008387 -0.000089717 -0.000132254 19 6 0.000149131 -0.000109095 0.000062925 20 1 -0.000027470 0.000015241 -0.000016467 21 1 -0.000036165 0.000029564 -0.000026036 22 1 0.000000278 -0.000013142 -0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307175 RMS 0.000091771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205826 RMS 0.000047206 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= -2.63D-06 DEPred=-2.92D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 7.8254D-01 9.5975D-02 Trust test= 8.99D-01 RLast= 3.20D-02 DXMaxT set to 4.65D-01 ITU= 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00072 0.00418 0.00863 0.01011 0.01131 Eigenvalues --- 0.01223 0.01839 0.01895 0.02300 0.03458 Eigenvalues --- 0.03584 0.03772 0.05675 0.05688 0.06810 Eigenvalues --- 0.07043 0.07571 0.09634 0.10096 0.10204 Eigenvalues --- 0.10923 0.11022 0.12545 0.15932 0.15981 Eigenvalues --- 0.15995 0.16002 0.16004 0.16030 0.16085 Eigenvalues --- 0.16288 0.20218 0.24290 0.24534 0.24908 Eigenvalues --- 0.24968 0.25008 0.25427 0.26693 0.29776 Eigenvalues --- 0.31153 0.32595 0.32848 0.33631 0.33753 Eigenvalues --- 0.34075 0.34200 0.34249 0.34335 0.34773 Eigenvalues --- 0.37424 0.37646 0.37882 0.37985 0.41500 Eigenvalues --- 0.49890 0.51860 0.52397 0.99612 1.01928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.05261951D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96624 0.16072 -0.07840 -0.13741 0.08884 Iteration 1 RMS(Cart)= 0.00350290 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88653 0.00006 -0.00012 0.00021 0.00008 2.88662 R2 2.98497 0.00011 0.00005 0.00052 0.00056 2.98553 R3 2.84390 0.00014 -0.00005 0.00045 0.00040 2.84430 R4 2.10202 0.00003 -0.00015 -0.00007 -0.00022 2.10180 R5 2.53452 0.00009 -0.00005 0.00018 0.00013 2.53465 R6 2.01150 0.00000 -0.00002 0.00003 0.00001 2.01151 R7 2.89242 0.00001 -0.00008 0.00008 0.00000 2.89241 R8 2.01257 0.00001 -0.00001 0.00002 0.00001 2.01258 R9 2.09647 -0.00001 -0.00012 -0.00015 -0.00027 2.09620 R10 2.85444 0.00004 -0.00007 0.00024 0.00017 2.85461 R11 2.28899 0.00002 -0.00006 -0.00006 -0.00012 2.28887 R12 2.58166 0.00002 -0.00001 0.00017 0.00016 2.58183 R13 2.75297 0.00002 -0.00004 0.00000 -0.00004 2.75294 R14 2.06932 0.00003 -0.00002 0.00007 0.00006 2.06938 R15 2.06976 -0.00001 0.00001 0.00004 0.00005 2.06980 R16 2.06956 -0.00002 0.00000 -0.00007 -0.00007 2.06948 R17 2.60509 0.00021 0.00005 0.00049 0.00054 2.60563 R18 2.27940 -0.00014 -0.00004 -0.00017 -0.00021 2.27919 R19 2.73166 0.00001 -0.00004 0.00013 0.00010 2.73175 R20 2.06148 0.00003 -0.00001 0.00007 0.00006 2.06154 R21 2.07871 -0.00004 -0.00006 -0.00016 -0.00022 2.07849 R22 2.07737 0.00001 -0.00001 -0.00001 -0.00002 2.07735 A1 1.49574 -0.00002 0.00000 -0.00011 -0.00011 1.49563 A2 2.05998 0.00000 -0.00017 -0.00005 -0.00022 2.05976 A3 1.98563 0.00004 0.00018 0.00041 0.00059 1.98623 A4 2.04620 -0.00001 0.00041 -0.00044 -0.00003 2.04617 A5 1.96588 0.00002 -0.00023 -0.00007 -0.00030 1.96558 A6 1.88909 -0.00002 -0.00015 0.00019 0.00004 1.88913 A7 1.64763 0.00000 0.00001 0.00006 0.00007 1.64770 A8 2.23715 0.00001 0.00000 -0.00002 -0.00001 2.23714 A9 2.39828 -0.00001 0.00000 -0.00003 -0.00004 2.39824 A10 1.65000 0.00000 0.00003 0.00004 0.00007 1.65007 A11 2.39781 -0.00001 -0.00002 -0.00011 -0.00013 2.39768 A12 2.23517 0.00000 -0.00001 0.00005 0.00004 2.23521 A13 1.48979 0.00001 -0.00004 -0.00001 -0.00005 1.48974 A14 1.96578 -0.00003 -0.00013 0.00003 -0.00009 1.96568 A15 2.07535 0.00000 0.00023 -0.00063 -0.00040 2.07496 A16 1.98414 -0.00003 -0.00005 0.00013 0.00007 1.98421 A17 1.99435 0.00003 0.00013 0.00021 0.00034 1.99469 A18 1.92228 0.00001 -0.00011 0.00022 0.00011 1.92239 A19 2.20844 -0.00013 -0.00014 -0.00019 -0.00033 2.20811 A20 1.93191 0.00012 0.00015 0.00011 0.00026 1.93217 A21 2.14200 0.00001 -0.00001 0.00008 0.00008 2.14208 A22 2.03834 -0.00002 -0.00007 -0.00001 -0.00008 2.03826 A23 1.79036 0.00001 -0.00003 -0.00003 -0.00005 1.79031 A24 1.88531 0.00004 0.00001 0.00041 0.00042 1.88573 A25 1.93261 -0.00002 -0.00002 -0.00019 -0.00021 1.93239 A26 1.95311 -0.00002 -0.00002 -0.00023 -0.00025 1.95286 A27 1.95863 -0.00001 -0.00004 -0.00013 -0.00018 1.95845 A28 1.93747 0.00001 0.00010 0.00017 0.00027 1.93774 A29 2.07918 -0.00009 -0.00010 -0.00051 -0.00062 2.07857 A30 2.19997 0.00011 0.00007 0.00051 0.00058 2.20055 A31 2.00222 -0.00001 -0.00002 -0.00002 -0.00003 2.00219 A32 2.11412 0.00002 0.00001 0.00018 0.00018 2.11431 A33 1.93522 -0.00001 -0.00003 -0.00017 -0.00020 1.93502 A34 1.91539 0.00005 0.00004 0.00046 0.00050 1.91589 A35 1.77826 0.00000 -0.00002 -0.00003 -0.00005 1.77820 A36 1.96720 -0.00002 -0.00002 -0.00013 -0.00015 1.96705 A37 1.93578 -0.00001 0.00000 -0.00013 -0.00012 1.93565 A38 1.92307 0.00000 0.00003 0.00001 0.00005 1.92312 D1 -0.00479 -0.00006 -0.00053 -0.00090 -0.00144 -0.00623 D2 3.12227 -0.00001 -0.00006 -0.00034 -0.00040 3.12187 D3 -2.07618 -0.00004 -0.00097 -0.00032 -0.00129 -2.07747 D4 1.05089 0.00001 -0.00050 0.00024 -0.00026 1.05063 D5 1.96514 -0.00004 -0.00077 -0.00099 -0.00175 1.96339 D6 -1.19097 0.00000 -0.00030 -0.00042 -0.00072 -1.19169 D7 0.00420 0.00005 0.00047 0.00079 0.00126 0.00546 D8 1.98953 0.00002 0.00038 0.00093 0.00131 1.99085 D9 -2.00691 0.00001 0.00031 0.00066 0.00097 -2.00594 D10 2.08857 0.00004 0.00036 0.00058 0.00094 2.08952 D11 -2.20928 0.00001 0.00027 0.00072 0.00099 -2.20829 D12 0.07746 -0.00001 0.00020 0.00045 0.00065 0.07811 D13 -1.98528 0.00002 0.00030 0.00039 0.00069 -1.98458 D14 0.00006 -0.00002 0.00021 0.00053 0.00074 0.00080 D15 2.28680 -0.00003 0.00013 0.00026 0.00040 2.28720 D16 3.12345 -0.00001 0.00035 0.00297 0.00332 3.12677 D17 -0.06134 -0.00001 0.00053 0.00310 0.00363 -0.05771 D18 1.37319 0.00002 0.00019 0.00342 0.00362 1.37681 D19 -1.81159 0.00002 0.00037 0.00355 0.00392 -1.80767 D20 -0.87325 0.00003 0.00031 0.00371 0.00402 -0.86923 D21 2.22515 0.00002 0.00049 0.00384 0.00433 2.22948 D22 0.00495 0.00006 0.00055 0.00093 0.00149 0.00644 D23 3.12481 0.00001 0.00022 0.00017 0.00039 3.12520 D24 -3.11977 0.00001 0.00001 0.00027 0.00028 -3.11949 D25 0.00008 -0.00004 -0.00033 -0.00049 -0.00082 -0.00073 D26 -0.00479 -0.00006 -0.00053 -0.00090 -0.00144 -0.00622 D27 -1.97182 -0.00003 -0.00037 -0.00095 -0.00132 -1.97314 D28 2.08433 -0.00004 -0.00027 -0.00157 -0.00185 2.08248 D29 -3.12769 -0.00002 -0.00025 -0.00024 -0.00049 -3.12818 D30 1.18846 0.00001 -0.00008 -0.00029 -0.00037 1.18809 D31 -1.03857 0.00000 0.00001 -0.00091 -0.00090 -1.03947 D32 -1.48802 0.00006 -0.00064 -0.00266 -0.00330 -1.49132 D33 1.72180 0.00003 0.00023 -0.00223 -0.00200 1.71980 D34 3.07625 0.00002 -0.00079 -0.00244 -0.00323 3.07301 D35 0.00288 -0.00001 0.00008 -0.00202 -0.00193 0.00095 D36 0.81793 0.00003 -0.00072 -0.00300 -0.00372 0.81421 D37 -2.25544 0.00000 0.00015 -0.00257 -0.00242 -2.25786 D38 3.11083 0.00004 0.00125 -0.00016 0.00109 3.11192 D39 -0.07202 0.00003 0.00142 -0.00004 0.00137 -0.07064 D40 2.82909 0.00002 0.00005 0.00468 0.00473 2.83382 D41 -1.38883 0.00002 0.00001 0.00459 0.00460 -1.38423 D42 0.73612 0.00004 0.00012 0.00494 0.00507 0.74119 D43 0.15352 0.00006 0.00028 0.00554 0.00582 0.15934 D44 -3.04879 0.00010 -0.00049 0.00518 0.00469 -3.04410 D45 -1.06009 -0.00004 -0.00018 -0.00466 -0.00484 -1.06493 D46 1.12448 -0.00004 -0.00020 -0.00461 -0.00481 1.11967 D47 -3.12095 -0.00002 -0.00016 -0.00442 -0.00458 -3.12553 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.014501 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-1.517355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705665 0.493575 0.077991 2 6 0 -1.197983 1.748396 0.785828 3 6 0 -2.418366 2.150663 1.170373 4 6 0 -3.143266 0.960102 0.538061 5 6 0 -1.223186 -0.842668 0.575098 6 1 0 -1.580631 0.519805 -1.026871 7 1 0 -0.193278 2.084320 0.889590 8 1 0 -2.839323 2.957014 1.724304 9 8 0 -1.535755 -1.929093 0.140323 10 8 0 -0.313409 -0.683723 1.581908 11 6 0 0.213453 -1.898925 2.188494 12 1 0 1.114032 -1.540110 2.697789 13 1 0 -0.532868 -2.276109 2.895886 14 1 0 0.441626 -2.647054 1.421986 15 1 0 -3.795339 1.237478 -0.315356 16 6 0 -3.908165 0.105105 1.520811 17 8 0 -4.664577 -0.946273 1.047900 18 8 0 -3.984847 0.286435 2.710729 19 6 0 -4.584643 -1.362551 -0.334138 20 1 0 -4.886640 -0.554188 -1.001565 21 1 0 -3.573873 -1.737627 -0.551882 22 1 0 -5.310181 -2.187851 -0.364293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527531 0.000000 3 C 2.108835 1.341278 0.000000 4 C 1.579877 2.113510 1.530600 0.000000 5 C 1.505140 2.599741 3.277627 2.634020 0.000000 6 H 1.112223 2.223001 2.861709 2.254928 2.133167 7 H 2.340188 1.064445 2.243715 3.176456 3.118793 8 H 3.172390 2.243990 1.065009 2.342479 4.286042 9 O 2.429418 3.748959 4.299351 3.330126 1.211218 10 O 2.363508 2.707659 3.554426 3.435094 1.366244 11 C 3.723076 4.154825 4.935808 4.708028 2.404716 12 H 4.353149 4.451436 5.332226 5.388885 3.233393 13 H 4.121545 4.592533 5.111634 4.779810 2.813778 14 H 4.034938 4.734236 5.591149 5.161817 2.597042 15 H 2.252743 2.867037 2.222016 1.109259 3.425768 16 C 2.661512 3.253566 2.554725 1.510592 3.000294 17 O 3.430605 4.398545 3.827726 2.491705 3.475263 18 O 3.488393 3.689062 2.881303 2.425401 3.669137 19 C 3.450155 4.733052 4.393061 2.869323 3.520850 20 H 3.518785 4.701368 4.257454 2.775406 3.998748 21 H 2.977449 4.425684 4.406831 2.941282 2.756223 22 H 4.514221 5.807495 5.435118 3.926751 4.404033 6 7 8 9 10 6 H 0.000000 7 H 2.836420 0.000000 8 H 3.885004 2.908590 0.000000 9 O 2.713200 4.297805 5.299276 0.000000 10 O 3.140072 2.855836 4.433450 2.263458 0.000000 11 C 4.405401 4.209373 5.754568 2.693630 1.456793 12 H 5.037613 4.256188 6.066367 3.703149 2.004040 13 H 4.929803 4.811849 5.837629 2.952851 2.076149 14 H 4.485021 4.803379 6.500892 2.463364 2.109578 15 H 2.434386 3.891514 2.833899 3.916699 4.406184 16 C 3.475640 4.256304 3.052412 3.416437 3.680795 17 O 3.995596 5.403895 4.361734 3.402817 4.391669 18 O 4.450209 4.574378 3.068754 4.184926 3.961678 19 C 3.612095 5.715113 5.093325 3.137165 4.730272 20 H 3.476176 5.706649 4.893915 3.797723 5.254098 21 H 3.048708 5.302220 5.268798 2.160956 4.036632 22 H 4.656173 6.782799 6.077583 3.816790 5.569365 11 12 13 14 15 11 C 0.000000 12 H 1.095067 0.000000 13 H 1.095293 1.814722 0.000000 14 H 1.095123 1.818001 1.805441 0.000000 15 H 5.672451 6.394995 5.770709 6.004982 0.000000 16 C 4.631379 5.414285 4.353578 5.148284 2.160210 17 O 5.099380 6.038799 4.717471 5.394989 2.717133 18 O 4.761748 5.416179 4.303147 5.464419 3.177670 19 C 5.447302 6.457477 5.261609 5.476979 2.717260 20 H 6.164069 7.117958 6.091836 6.216438 2.207235 21 H 4.677555 5.707524 4.628691 4.565900 2.992697 22 H 6.091858 7.146078 5.784399 6.040276 3.745667 16 17 18 19 20 16 C 0.000000 17 O 1.378840 0.000000 18 O 1.206095 2.178670 0.000000 19 C 2.460176 1.445581 3.514274 0.000000 20 H 2.784683 2.098416 3.911650 1.090922 0.000000 21 H 2.793469 2.091693 3.861393 1.099887 1.823760 22 H 3.282821 1.988117 4.163456 1.099288 1.803984 21 22 21 H 0.000000 22 H 1.803512 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 0.345710 0.718142 -1.088971 2 6 0 0.650502 2.139894 -0.620918 3 6 0 -0.564638 2.335615 -0.087856 4 6 0 -1.083098 0.942629 -0.453264 5 6 0 1.179409 -0.403884 -0.530894 6 1 0 0.309235 0.607840 -2.195110 7 1 0 1.558562 2.685798 -0.723190 8 1 0 -1.076099 3.110778 0.433465 9 8 0 1.062401 -1.582857 -0.782650 10 8 0 2.159233 0.083115 0.287274 11 6 0 3.023544 -0.896692 0.931625 12 1 0 3.881504 -0.290746 1.241310 13 1 0 2.485053 -1.311246 1.790601 14 1 0 3.306837 -1.685989 0.227317 15 1 0 -1.891316 0.953070 -1.212956 16 6 0 -1.494490 0.101998 0.732478 17 8 0 -2.052802 -1.139456 0.512753 18 8 0 -1.446351 0.435506 1.890546 19 6 0 -2.071318 -1.727746 -0.807579 20 1 0 -2.635616 -1.104573 -1.502802 21 1 0 -1.041687 -1.915699 -1.145642 22 1 0 -2.590033 -2.679433 -0.624113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007222 0.8218483 0.6633067 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 433.8518253943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000038 -0.000149 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198547359798 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9950 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 -0.000043141 -0.000003177 -0.000008986 2 6 0.000001018 -0.000039691 0.000025468 3 6 -0.000020636 0.000006084 -0.000065263 4 6 0.000060554 -0.000069626 0.000115069 5 6 0.000110372 0.000110456 0.000161794 6 1 -0.000003187 -0.000017284 -0.000057589 7 1 -0.000007360 0.000012353 0.000002342 8 1 0.000001243 0.000002314 0.000005650 9 8 -0.000066138 -0.000072646 -0.000062960 10 8 -0.000014695 -0.000008020 -0.000078370 11 6 -0.000052433 -0.000042193 -0.000001218 12 1 0.000005664 0.000019678 0.000022359 13 1 0.000020968 -0.000016747 -0.000017564 14 1 -0.000002546 0.000025533 0.000003793 15 1 -0.000029974 0.000031285 -0.000029854 16 6 0.000018311 0.000187839 0.000090050 17 8 -0.000067813 -0.000044216 -0.000106285 18 8 0.000017145 -0.000071183 -0.000077782 19 6 0.000099891 -0.000026726 0.000099930 20 1 -0.000022388 0.000021140 -0.000003379 21 1 -0.000001799 0.000013884 -0.000019680 22 1 -0.000003056 -0.000019058 0.000002473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187839 RMS 0.000056493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104828 RMS 0.000034754 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= -2.02D-06 DEPred=-1.52D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 7.8254D-01 5.7113D-02 Trust test= 1.33D+00 RLast= 1.90D-02 DXMaxT set to 4.65D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00080 0.00272 0.00909 0.01015 0.01123 Eigenvalues --- 0.01205 0.01848 0.01865 0.02462 0.03474 Eigenvalues --- 0.03741 0.03927 0.05354 0.05742 0.06894 Eigenvalues --- 0.07014 0.07606 0.09574 0.10104 0.10204 Eigenvalues --- 0.10925 0.11003 0.12583 0.15851 0.15970 Eigenvalues --- 0.15993 0.16004 0.16008 0.16047 0.16120 Eigenvalues --- 0.16239 0.20234 0.23363 0.24557 0.24900 Eigenvalues --- 0.24975 0.25064 0.25417 0.26678 0.29870 Eigenvalues --- 0.31316 0.32595 0.33338 0.33482 0.33746 Eigenvalues --- 0.34031 0.34197 0.34236 0.34414 0.34746 Eigenvalues --- 0.37436 0.37824 0.37884 0.37985 0.43463 Eigenvalues --- 0.51153 0.51757 0.54288 1.00819 1.01914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.98614003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60338 -0.50477 -0.20980 0.05709 0.05411 Iteration 1 RMS(Cart)= 0.00455190 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88662 0.00000 0.00007 -0.00019 -0.00012 2.88650 R2 2.98553 -0.00004 0.00038 -0.00016 0.00022 2.98576 R3 2.84430 0.00000 0.00032 -0.00019 0.00013 2.84444 R4 2.10180 0.00006 -0.00013 0.00006 -0.00007 2.10172 R5 2.53465 0.00001 0.00011 -0.00011 -0.00001 2.53464 R6 2.01151 0.00000 0.00001 -0.00002 -0.00002 2.01149 R7 2.89241 -0.00004 0.00001 -0.00025 -0.00024 2.89217 R8 2.01258 0.00000 0.00001 -0.00001 0.00000 2.01257 R9 2.09620 0.00005 -0.00013 0.00006 -0.00007 2.09613 R10 2.85461 -0.00006 0.00006 -0.00028 -0.00021 2.85439 R11 2.28887 0.00010 -0.00005 0.00007 0.00002 2.28889 R12 2.58183 -0.00008 0.00006 -0.00021 -0.00015 2.58168 R13 2.75294 0.00000 0.00001 -0.00006 -0.00006 2.75288 R14 2.06938 0.00002 0.00005 0.00005 0.00010 2.06947 R15 2.06980 -0.00002 0.00003 -0.00006 -0.00003 2.06977 R16 2.06948 -0.00002 -0.00005 -0.00007 -0.00012 2.06936 R17 2.60563 0.00005 0.00043 0.00002 0.00045 2.60608 R18 2.27919 -0.00009 -0.00016 -0.00010 -0.00026 2.27893 R19 2.73175 -0.00007 0.00004 -0.00023 -0.00018 2.73157 R20 2.06154 0.00002 0.00005 0.00005 0.00010 2.06165 R21 2.07849 0.00000 -0.00018 -0.00001 -0.00019 2.07829 R22 2.07735 0.00002 0.00001 0.00003 0.00004 2.07739 A1 1.49563 -0.00001 -0.00007 -0.00003 -0.00009 1.49554 A2 2.05976 0.00003 -0.00017 0.00006 -0.00012 2.05964 A3 1.98623 0.00001 0.00045 0.00007 0.00051 1.98674 A4 2.04617 -0.00002 0.00002 -0.00007 -0.00005 2.04612 A5 1.96558 0.00001 -0.00028 0.00003 -0.00025 1.96533 A6 1.88913 -0.00001 0.00003 -0.00004 -0.00001 1.88912 A7 1.64770 0.00000 0.00004 0.00001 0.00005 1.64775 A8 2.23714 0.00002 0.00003 0.00005 0.00008 2.23722 A9 2.39824 -0.00001 -0.00007 -0.00005 -0.00012 2.39812 A10 1.65007 -0.00001 0.00005 -0.00001 0.00004 1.65011 A11 2.39768 0.00000 -0.00008 -0.00003 -0.00011 2.39757 A12 2.23521 0.00001 0.00003 0.00004 0.00007 2.23528 A13 1.48974 0.00002 -0.00003 0.00003 0.00000 1.48975 A14 1.96568 -0.00001 -0.00005 0.00008 0.00003 1.96572 A15 2.07496 -0.00003 -0.00028 -0.00017 -0.00045 2.07450 A16 1.98421 -0.00002 0.00003 -0.00009 -0.00006 1.98415 A17 1.99469 0.00002 0.00034 0.00009 0.00043 1.99512 A18 1.92239 0.00001 0.00000 0.00004 0.00004 1.92243 A19 2.20811 -0.00010 -0.00040 -0.00021 -0.00061 2.20750 A20 1.93217 0.00009 0.00031 0.00022 0.00053 1.93270 A21 2.14208 0.00001 0.00008 0.00001 0.00009 2.14217 A22 2.03826 -0.00005 -0.00002 -0.00031 -0.00032 2.03794 A23 1.79031 -0.00002 -0.00001 -0.00020 -0.00021 1.79010 A24 1.88573 0.00004 0.00021 0.00035 0.00056 1.88628 A25 1.93239 -0.00003 -0.00009 -0.00026 -0.00035 1.93204 A26 1.95286 0.00000 -0.00019 0.00000 -0.00019 1.95268 A27 1.95845 0.00001 -0.00013 0.00011 -0.00002 1.95843 A28 1.93774 -0.00001 0.00021 -0.00001 0.00020 1.93793 A29 2.07857 -0.00009 -0.00040 -0.00030 -0.00070 2.07786 A30 2.20055 0.00009 0.00048 0.00032 0.00081 2.20135 A31 2.00219 0.00000 -0.00006 -0.00001 -0.00007 2.00212 A32 2.11431 -0.00007 0.00024 -0.00028 -0.00004 2.11427 A33 1.93502 -0.00003 -0.00012 -0.00030 -0.00042 1.93460 A34 1.91589 0.00003 0.00044 0.00031 0.00075 1.91664 A35 1.77820 0.00000 -0.00004 -0.00007 -0.00011 1.77810 A36 1.96705 0.00000 -0.00014 0.00002 -0.00012 1.96694 A37 1.93565 0.00000 -0.00013 0.00002 -0.00011 1.93554 A38 1.92312 0.00000 0.00001 0.00001 0.00001 1.92313 D1 -0.00623 -0.00002 -0.00022 -0.00002 -0.00024 -0.00648 D2 3.12187 -0.00001 0.00002 0.00008 0.00010 3.12197 D3 -2.07747 0.00001 -0.00018 0.00007 -0.00011 -2.07758 D4 1.05063 0.00002 0.00007 0.00016 0.00023 1.05087 D5 1.96339 0.00000 -0.00052 0.00001 -0.00051 1.96288 D6 -1.19169 0.00000 -0.00027 0.00010 -0.00017 -1.19185 D7 0.00546 0.00001 0.00020 0.00002 0.00021 0.00568 D8 1.99085 0.00000 0.00021 -0.00006 0.00016 1.99100 D9 -2.00594 -0.00001 -0.00013 -0.00008 -0.00021 -2.00615 D10 2.08952 0.00003 -0.00003 0.00005 0.00002 2.08954 D11 -2.20829 0.00002 -0.00002 -0.00002 -0.00004 -2.20832 D12 0.07811 0.00001 -0.00036 -0.00004 -0.00040 0.07771 D13 -1.98458 0.00001 -0.00023 -0.00005 -0.00028 -1.98486 D14 0.00080 0.00000 -0.00022 -0.00012 -0.00034 0.00046 D15 2.28720 -0.00002 -0.00056 -0.00015 -0.00070 2.28649 D16 3.12677 -0.00001 0.00532 -0.00072 0.00459 3.13136 D17 -0.05771 0.00000 0.00529 -0.00035 0.00494 -0.05277 D18 1.37681 0.00000 0.00549 -0.00068 0.00481 1.38162 D19 -1.80767 0.00001 0.00547 -0.00031 0.00516 -1.80251 D20 -0.86923 0.00001 0.00584 -0.00062 0.00522 -0.86401 D21 2.22948 0.00002 0.00582 -0.00025 0.00557 2.23505 D22 0.00644 0.00002 0.00023 0.00002 0.00025 0.00669 D23 3.12520 0.00000 -0.00003 0.00014 0.00011 3.12531 D24 -3.11949 0.00001 -0.00006 -0.00009 -0.00015 -3.11964 D25 -0.00073 -0.00001 -0.00032 0.00003 -0.00029 -0.00102 D26 -0.00622 -0.00002 -0.00022 -0.00002 -0.00024 -0.00647 D27 -1.97314 -0.00001 -0.00016 -0.00011 -0.00027 -1.97342 D28 2.08248 -0.00003 -0.00050 -0.00018 -0.00067 2.08181 D29 -3.12818 0.00000 0.00000 -0.00012 -0.00012 -3.12830 D30 1.18809 0.00000 0.00007 -0.00022 -0.00015 1.18794 D31 -1.03947 -0.00001 -0.00027 -0.00028 -0.00055 -1.04002 D32 -1.49132 0.00008 -0.00025 -0.00066 -0.00091 -1.49223 D33 1.71980 0.00001 -0.00052 -0.00096 -0.00148 1.71832 D34 3.07301 0.00006 -0.00027 -0.00067 -0.00094 3.07207 D35 0.00095 -0.00001 -0.00054 -0.00097 -0.00150 -0.00056 D36 0.81421 0.00006 -0.00060 -0.00066 -0.00126 0.81294 D37 -2.25786 -0.00001 -0.00087 -0.00096 -0.00183 -2.25969 D38 3.11192 0.00001 0.00095 0.00032 0.00128 3.11320 D39 -0.07064 0.00002 0.00092 0.00067 0.00159 -0.06905 D40 2.83382 0.00002 0.00211 0.00441 0.00652 2.84034 D41 -1.38423 0.00003 0.00198 0.00447 0.00644 -1.37779 D42 0.74119 0.00003 0.00231 0.00452 0.00683 0.74802 D43 0.15934 0.00001 0.00199 0.00104 0.00303 0.16237 D44 -3.04410 0.00008 0.00225 0.00132 0.00357 -3.04053 D45 -1.06493 -0.00003 -0.00254 -0.00347 -0.00601 -1.07094 D46 1.11967 -0.00003 -0.00249 -0.00343 -0.00592 1.11375 D47 -3.12553 -0.00002 -0.00232 -0.00332 -0.00564 -3.13117 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.018620 0.001800 NO RMS Displacement 0.004552 0.001200 NO Predicted change in Energy=-8.657695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706008 0.493734 0.076757 2 6 0 -1.197463 1.748682 0.783617 3 6 0 -2.417374 2.151306 1.169272 4 6 0 -3.143093 0.960578 0.538526 5 6 0 -1.222988 -0.842379 0.573903 6 1 0 -1.582784 0.519256 -1.028285 7 1 0 -0.192668 2.084713 0.886052 8 1 0 -2.837516 2.958018 1.723293 9 8 0 -1.533060 -1.928487 0.136533 10 8 0 -0.316782 -0.683888 1.583892 11 6 0 0.210577 -1.899630 2.188886 12 1 0 1.105052 -1.538952 2.707642 13 1 0 -0.539583 -2.284277 2.888128 14 1 0 0.448999 -2.642406 1.420384 15 1 0 -3.796259 1.237632 -0.314113 16 6 0 -3.906390 0.105415 1.522202 17 8 0 -4.664018 -0.945350 1.049178 18 8 0 -3.980804 0.284993 2.712393 19 6 0 -4.583521 -1.362432 -0.332483 20 1 0 -4.889734 -0.555656 -0.999999 21 1 0 -3.571666 -1.733491 -0.551555 22 1 0 -5.305801 -2.190658 -0.361259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527470 0.000000 3 C 2.108833 1.341275 0.000000 4 C 1.579996 2.113446 1.530471 0.000000 5 C 1.505211 2.599659 3.277678 2.634142 0.000000 6 H 1.112184 2.223274 2.861710 2.254823 2.133193 7 H 2.340164 1.064435 2.243649 3.176391 3.118792 8 H 3.172394 2.243938 1.065008 2.342395 4.286119 9 O 2.429123 3.748722 4.300381 3.331741 1.211226 10 O 2.363937 2.708031 3.552847 3.432942 1.366165 11 C 3.723248 4.155422 4.935162 4.706546 2.404383 12 H 4.353783 4.451066 5.328422 5.385113 3.233856 13 H 4.120886 4.596361 5.114193 4.777863 2.811005 14 H 4.035438 4.732648 5.590959 5.163554 2.598493 15 H 2.252845 2.867041 2.221836 1.109225 3.425893 16 C 2.661162 3.253324 2.554878 1.510478 2.999705 17 O 3.430217 4.398333 3.827678 2.491293 3.475223 18 O 3.487814 3.689112 2.882475 2.425669 3.667377 19 C 3.448609 4.731817 4.392473 2.868774 3.519257 20 H 3.520899 4.703628 4.259806 2.777909 4.000550 21 H 2.972539 4.420979 4.402873 2.937679 2.752640 22 H 4.511799 5.805823 5.434905 3.926475 4.400198 6 7 8 9 10 6 H 0.000000 7 H 2.836858 0.000000 8 H 3.884983 2.908411 0.000000 9 O 2.711221 4.296999 5.300693 0.000000 10 O 3.142258 2.857889 4.431366 2.263451 0.000000 11 C 4.406511 4.211291 5.753641 2.693187 1.456762 12 H 5.041610 4.258312 6.060984 3.704319 2.003887 13 H 4.928119 4.818374 5.841147 2.947009 2.076516 14 H 4.485558 4.800302 6.500590 2.467086 2.109253 15 H 2.434251 3.891504 2.833715 3.917839 4.404705 16 C 3.474967 4.256059 3.052913 3.418995 3.675880 17 O 3.994362 5.403782 4.361975 3.406226 4.387795 18 O 4.449500 4.574329 3.070910 4.186407 3.954404 19 C 3.609614 5.713774 5.093234 3.137786 4.726307 20 H 3.477377 5.708866 4.896307 3.800477 5.254030 21 H 3.042662 5.297454 5.265374 2.160417 4.031883 22 H 4.652893 6.780760 6.078376 3.814460 5.562759 11 12 13 14 15 11 C 0.000000 12 H 1.095117 0.000000 13 H 1.095277 1.814637 0.000000 14 H 1.095059 1.817979 1.805498 0.000000 15 H 5.671168 6.392439 5.767507 6.007112 0.000000 16 C 4.627536 5.405901 4.348767 5.150757 2.160116 17 O 5.096201 6.032001 4.710141 5.400068 2.716060 18 O 4.755451 5.403030 4.298144 5.464624 3.178257 19 C 5.443276 6.452393 5.251245 5.480615 2.716699 20 H 6.163475 7.116947 6.085185 6.222126 2.209527 21 H 4.673648 5.703675 4.618259 4.569510 2.989046 22 H 6.084272 7.137360 5.769239 6.041197 3.746214 16 17 18 19 20 16 C 0.000000 17 O 1.379079 0.000000 18 O 1.205960 2.178718 0.000000 19 C 2.460271 1.445484 3.514049 0.000000 20 H 2.786661 2.098079 3.913399 1.090977 0.000000 21 H 2.791789 2.092067 3.859408 1.099785 1.823650 22 H 3.282945 1.987966 4.163148 1.099307 1.803978 21 22 21 H 0.000000 22 H 1.803452 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 0.344410 0.718908 -1.089509 2 6 0 0.648725 2.140725 -0.621545 3 6 0 -0.566108 2.335752 -0.087537 4 6 0 -1.083993 0.942521 -0.452290 5 6 0 1.179391 -0.402626 -0.532168 6 1 0 0.306552 0.608263 -2.195529 7 1 0 1.556262 2.687323 -0.724646 8 1 0 -1.077511 3.110692 0.434168 9 8 0 1.065299 -1.581070 -0.787747 10 8 0 2.155828 0.083845 0.290220 11 6 0 3.021187 -0.896402 0.932423 12 1 0 3.873629 -0.288091 1.252710 13 1 0 2.479767 -1.321159 1.784525 14 1 0 3.313583 -1.677995 0.223359 15 1 0 -1.892996 0.952450 -1.211102 16 6 0 -1.493188 0.101057 0.733476 17 8 0 -2.051850 -1.140343 0.512837 18 8 0 -1.442836 0.432609 1.891871 19 6 0 -2.068967 -1.728338 -0.807539 20 1 0 -2.637373 -1.107529 -1.501616 21 1 0 -1.039190 -1.911353 -1.147527 22 1 0 -2.582989 -2.682510 -0.623657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1999151 0.8224652 0.6639905 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 433.8862449938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 -0.000050 -0.000325 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198548509227 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9950 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 -0.000072463 -0.000029147 0.000064724 2 6 0.000026722 0.000001193 -0.000021518 3 6 -0.000010720 0.000031980 0.000001447 4 6 0.000095019 -0.000079388 0.000075957 5 6 0.000068816 0.000153127 0.000106924 6 1 0.000027088 0.000002621 -0.000061570 7 1 0.000000783 0.000008371 0.000006509 8 1 -0.000002021 0.000005929 0.000006345 9 8 -0.000057172 -0.000112281 -0.000054680 10 8 0.000001664 0.000020565 -0.000107158 11 6 -0.000018767 -0.000039539 0.000051140 12 1 -0.000003679 0.000021140 0.000013984 13 1 0.000012370 -0.000028545 -0.000020154 14 1 -0.000009233 0.000006858 -0.000000168 15 1 -0.000042048 0.000036852 -0.000049883 16 6 -0.000019118 0.000022794 -0.000054337 17 8 0.000004041 -0.000019186 -0.000019742 18 8 -0.000010609 0.000005670 0.000038442 19 6 0.000019298 0.000017719 0.000046970 20 1 -0.000018405 0.000014416 -0.000000993 21 1 0.000008340 -0.000016451 -0.000015787 22 1 0.000000094 -0.000024698 -0.000006451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153127 RMS 0.000044729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135064 RMS 0.000023441 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= -1.15D-06 DEPred=-8.66D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 7.8254D-01 6.2320D-02 Trust test= 1.33D+00 RLast= 2.08D-02 DXMaxT set to 4.65D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00079 0.00203 0.00904 0.01040 0.01096 Eigenvalues --- 0.01162 0.01847 0.02006 0.02468 0.03495 Eigenvalues --- 0.03751 0.04033 0.05373 0.05800 0.06941 Eigenvalues --- 0.07015 0.07614 0.09599 0.10111 0.10252 Eigenvalues --- 0.10927 0.11008 0.12530 0.15658 0.15967 Eigenvalues --- 0.15992 0.16004 0.16018 0.16057 0.16123 Eigenvalues --- 0.16248 0.20233 0.23171 0.24841 0.24946 Eigenvalues --- 0.25015 0.25086 0.25560 0.26705 0.30033 Eigenvalues --- 0.31427 0.32598 0.33152 0.33691 0.33871 Eigenvalues --- 0.34151 0.34195 0.34226 0.34659 0.35450 Eigenvalues --- 0.37572 0.37845 0.37963 0.38094 0.42289 Eigenvalues --- 0.50989 0.51678 0.54245 1.01200 1.02980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25964686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41391 -0.41721 -0.03795 0.01830 0.02295 Iteration 1 RMS(Cart)= 0.00295222 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88650 0.00002 -0.00003 0.00005 0.00002 2.88652 R2 2.98576 -0.00004 0.00008 -0.00001 0.00007 2.98583 R3 2.84444 -0.00002 0.00006 -0.00002 0.00004 2.84448 R4 2.10172 0.00006 0.00001 0.00009 0.00010 2.10182 R5 2.53464 0.00002 0.00000 0.00006 0.00006 2.53470 R6 2.01149 0.00000 -0.00001 0.00001 0.00001 2.01150 R7 2.89217 0.00002 -0.00010 0.00012 0.00002 2.89219 R8 2.01257 0.00001 0.00000 0.00002 0.00002 2.01259 R9 2.09613 0.00007 0.00001 0.00013 0.00014 2.09627 R10 2.85439 0.00000 -0.00009 0.00010 0.00000 2.85439 R11 2.28889 0.00014 0.00003 0.00009 0.00011 2.28900 R12 2.58168 -0.00006 -0.00008 -0.00005 -0.00013 2.58155 R13 2.75288 0.00005 -0.00001 0.00013 0.00011 2.75299 R14 2.06947 0.00001 0.00004 0.00002 0.00006 2.06954 R15 2.06977 -0.00001 -0.00002 -0.00001 -0.00003 2.06974 R16 2.06936 -0.00001 -0.00005 -0.00002 -0.00007 2.06929 R17 2.60608 0.00001 0.00018 0.00010 0.00028 2.60636 R18 2.27893 0.00004 -0.00010 0.00003 -0.00007 2.27887 R19 2.73157 -0.00002 -0.00008 0.00002 -0.00007 2.73150 R20 2.06165 0.00002 0.00005 0.00004 0.00009 2.06174 R21 2.07829 0.00002 -0.00007 0.00002 -0.00005 2.07824 R22 2.07739 0.00002 0.00002 0.00004 0.00006 2.07745 A1 1.49554 0.00001 -0.00004 0.00004 0.00000 1.49554 A2 2.05964 0.00002 -0.00006 0.00013 0.00008 2.05972 A3 1.98674 -0.00001 0.00020 -0.00014 0.00007 1.98681 A4 2.04612 -0.00002 -0.00004 0.00004 0.00000 2.04612 A5 1.96533 0.00001 -0.00007 0.00004 -0.00002 1.96531 A6 1.88912 0.00000 0.00000 -0.00009 -0.00010 1.88903 A7 1.64775 -0.00001 0.00002 -0.00002 0.00000 1.64775 A8 2.23722 0.00001 0.00004 0.00005 0.00009 2.23731 A9 2.39812 -0.00001 -0.00006 -0.00003 -0.00009 2.39803 A10 1.65011 -0.00001 0.00001 -0.00001 0.00000 1.65011 A11 2.39757 0.00001 -0.00004 -0.00002 -0.00006 2.39751 A12 2.23528 0.00001 0.00003 0.00003 0.00006 2.23533 A13 1.48975 0.00001 0.00001 -0.00001 0.00000 1.48974 A14 1.96572 -0.00001 0.00002 -0.00003 -0.00001 1.96571 A15 2.07450 -0.00001 -0.00016 0.00007 -0.00009 2.07442 A16 1.98415 -0.00001 -0.00007 -0.00008 -0.00015 1.98400 A17 1.99512 0.00001 0.00020 0.00003 0.00023 1.99535 A18 1.92243 0.00001 0.00001 0.00001 0.00001 1.92245 A19 2.20750 -0.00004 -0.00027 -0.00011 -0.00039 2.20712 A20 1.93270 0.00004 0.00024 0.00013 0.00037 1.93307 A21 2.14217 0.00001 0.00004 -0.00001 0.00003 2.14220 A22 2.03794 0.00000 -0.00012 0.00001 -0.00011 2.03782 A23 1.79010 -0.00002 -0.00008 -0.00016 -0.00024 1.78986 A24 1.88628 0.00004 0.00020 0.00037 0.00057 1.88685 A25 1.93204 -0.00002 -0.00013 -0.00018 -0.00030 1.93174 A26 1.95268 0.00000 -0.00007 0.00001 -0.00006 1.95262 A27 1.95843 0.00002 0.00000 0.00009 0.00009 1.95852 A28 1.93793 -0.00002 0.00007 -0.00011 -0.00005 1.93789 A29 2.07786 0.00002 -0.00025 0.00007 -0.00018 2.07768 A30 2.20135 0.00000 0.00032 -0.00002 0.00029 2.20165 A31 2.00212 -0.00001 -0.00005 -0.00006 -0.00010 2.00202 A32 2.11427 0.00001 0.00001 0.00017 0.00018 2.11445 A33 1.93460 -0.00002 -0.00016 -0.00015 -0.00031 1.93429 A34 1.91664 0.00003 0.00032 0.00026 0.00058 1.91722 A35 1.77810 0.00001 -0.00004 0.00004 0.00000 1.77810 A36 1.96694 0.00001 -0.00005 0.00006 0.00002 1.96695 A37 1.93554 0.00000 -0.00005 -0.00004 -0.00009 1.93545 A38 1.92313 -0.00002 -0.00001 -0.00018 -0.00019 1.92294 D1 -0.00648 0.00000 -0.00023 0.00014 -0.00009 -0.00657 D2 3.12197 -0.00001 0.00000 0.00000 0.00000 3.12197 D3 -2.07758 0.00001 -0.00015 0.00004 -0.00011 -2.07769 D4 1.05087 0.00001 0.00008 -0.00010 -0.00002 1.05085 D5 1.96288 0.00001 -0.00030 0.00019 -0.00011 1.96277 D6 -1.19185 0.00001 -0.00007 0.00005 -0.00002 -1.19187 D7 0.00568 0.00000 0.00020 -0.00012 0.00008 0.00576 D8 1.99100 -0.00001 0.00013 -0.00022 -0.00009 1.99092 D9 -2.00615 -0.00001 0.00000 -0.00016 -0.00016 -2.00632 D10 2.08954 0.00002 0.00011 0.00006 0.00017 2.08970 D11 -2.20832 0.00001 0.00003 -0.00003 0.00000 -2.20832 D12 0.07771 0.00001 -0.00010 0.00002 -0.00008 0.07763 D13 -1.98486 0.00001 0.00000 0.00000 0.00001 -1.98486 D14 0.00046 0.00000 -0.00007 -0.00009 -0.00016 0.00030 D15 2.28649 0.00000 -0.00020 -0.00004 -0.00024 2.28626 D16 3.13136 -0.00001 0.00231 -0.00101 0.00130 3.13266 D17 -0.05277 0.00001 0.00247 -0.00086 0.00161 -0.05116 D18 1.38162 -0.00001 0.00243 -0.00117 0.00126 1.38288 D19 -1.80251 0.00000 0.00258 -0.00102 0.00156 -1.80094 D20 -0.86401 -0.00001 0.00255 -0.00118 0.00138 -0.86263 D21 2.23505 0.00001 0.00271 -0.00103 0.00168 2.23673 D22 0.00669 0.00000 0.00024 -0.00014 0.00009 0.00678 D23 3.12531 0.00000 0.00007 -0.00005 0.00002 3.12533 D24 -3.11964 0.00001 -0.00003 0.00002 -0.00001 -3.11965 D25 -0.00102 0.00000 -0.00020 0.00012 -0.00009 -0.00111 D26 -0.00647 0.00000 -0.00023 0.00014 -0.00009 -0.00656 D27 -1.97342 0.00000 -0.00025 0.00018 -0.00007 -1.97348 D28 2.08181 -0.00001 -0.00037 0.00022 -0.00015 2.08166 D29 -3.12830 0.00000 -0.00008 0.00006 -0.00003 -3.12832 D30 1.18794 0.00000 -0.00010 0.00010 0.00000 1.18794 D31 -1.04002 0.00000 -0.00022 0.00014 -0.00008 -1.04011 D32 -1.49223 0.00004 0.00014 -0.00014 0.00001 -1.49223 D33 1.71832 0.00001 -0.00031 0.00012 -0.00019 1.71813 D34 3.07207 0.00002 0.00009 -0.00018 -0.00009 3.07199 D35 -0.00056 0.00000 -0.00036 0.00008 -0.00028 -0.00084 D36 0.81294 0.00003 0.00002 -0.00010 -0.00008 0.81287 D37 -2.25969 0.00000 -0.00043 0.00016 -0.00027 -2.25996 D38 3.11320 -0.00002 0.00042 -0.00013 0.00030 3.11349 D39 -0.06905 0.00000 0.00056 0.00001 0.00057 -0.06848 D40 2.84034 0.00002 0.00232 0.00398 0.00630 2.84665 D41 -1.37779 0.00003 0.00229 0.00407 0.00636 -1.37143 D42 0.74802 0.00002 0.00242 0.00406 0.00648 0.75450 D43 0.16237 -0.00002 0.00062 0.00032 0.00094 0.16331 D44 -3.04053 0.00000 0.00104 0.00009 0.00113 -3.03940 D45 -1.07094 -0.00002 -0.00215 -0.00208 -0.00423 -1.07517 D46 1.11375 -0.00001 -0.00210 -0.00191 -0.00401 1.10974 D47 -3.13117 -0.00001 -0.00200 -0.00199 -0.00398 -3.13516 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012224 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-3.527693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706045 0.493922 0.076327 2 6 0 -1.197018 1.749004 0.782621 3 6 0 -2.416738 2.151940 1.168663 4 6 0 -3.142889 0.961058 0.538676 5 6 0 -1.222977 -0.842188 0.573500 6 1 0 -1.583390 0.519082 -1.028840 7 1 0 -0.192164 2.085028 0.884538 8 1 0 -2.836479 2.958917 1.722623 9 8 0 -1.532750 -1.928130 0.135341 10 8 0 -0.317771 -0.684188 1.584369 11 6 0 0.209403 -1.900367 2.188791 12 1 0 1.099599 -1.538503 2.714111 13 1 0 -0.543561 -2.289885 2.882274 14 1 0 0.454756 -2.639710 1.419215 15 1 0 -3.796439 1.238065 -0.313779 16 6 0 -3.905802 0.106041 1.522780 17 8 0 -4.663764 -0.944750 1.049915 18 8 0 -3.979687 0.285321 2.713013 19 6 0 -4.583124 -1.362669 -0.331447 20 1 0 -4.892967 -0.557317 -0.999085 21 1 0 -3.570419 -1.730582 -0.551748 22 1 0 -5.302659 -2.193370 -0.358894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527479 0.000000 3 C 2.108864 1.341307 0.000000 4 C 1.580033 2.113477 1.530483 0.000000 5 C 1.505232 2.599747 3.277817 2.634192 0.000000 6 H 1.112237 2.223372 2.861768 2.254881 2.133177 7 H 2.340226 1.064438 2.243643 3.176429 3.118960 8 H 3.172439 2.243953 1.065019 2.342446 4.286288 9 O 2.428960 3.748734 4.300716 3.332062 1.211285 10 O 2.364199 2.708560 3.552759 3.432433 1.366096 11 C 3.723448 4.156109 4.935430 4.706219 2.404292 12 H 4.354341 4.451157 5.326575 5.383217 3.234414 13 H 4.119987 4.598715 5.116157 4.776776 2.808536 14 H 4.036342 4.732275 5.591795 5.165650 2.600214 15 H 2.252927 2.867080 2.221796 1.109297 3.425992 16 C 2.661130 3.253410 2.555076 1.510481 2.999637 17 O 3.430124 4.398419 3.827887 2.491291 3.475126 18 O 3.487847 3.689449 2.883070 2.425818 3.667185 19 C 3.448303 4.731741 4.392725 2.868989 3.518581 20 H 3.523930 4.706765 4.262735 2.780817 4.002873 21 H 2.969644 4.418269 4.400542 2.935428 2.750620 22 H 4.510720 5.805314 5.435411 3.926915 4.397597 6 7 8 9 10 6 H 0.000000 7 H 2.837025 0.000000 8 H 3.885045 2.908345 0.000000 9 O 2.710485 4.296964 5.301169 0.000000 10 O 3.143009 2.859037 4.431164 2.263459 0.000000 11 C 4.406925 4.212565 5.753898 2.693051 1.456822 12 H 5.043983 4.259808 6.058262 3.705553 2.003774 13 H 4.926292 4.822271 5.843987 2.941939 2.076970 14 H 4.486087 4.798701 6.501454 2.470801 2.109062 15 H 2.434304 3.891543 2.833688 3.918008 4.404447 16 C 3.474905 4.256154 3.053242 3.419681 3.674537 17 O 3.994087 5.403897 4.362352 3.406866 4.386478 18 O 4.449534 4.574669 3.071793 4.187035 3.952646 19 C 3.609120 5.713646 5.093728 3.137263 4.724820 20 H 3.480348 5.712054 4.899054 3.802251 5.255734 21 H 3.039225 5.294752 5.263348 2.159448 4.029597 22 H 4.651794 6.779968 6.079541 3.811409 5.559048 11 12 13 14 15 11 C 0.000000 12 H 1.095152 0.000000 13 H 1.095262 1.814616 0.000000 14 H 1.095022 1.818031 1.805425 0.000000 15 H 5.670924 6.391294 5.765623 6.009415 0.000000 16 C 4.626463 5.401651 4.346649 5.154061 2.160182 17 O 5.094899 6.028138 4.705635 5.404491 2.715988 18 O 4.754000 5.396803 4.297360 5.467542 3.178486 19 C 5.441418 6.449781 5.244598 5.484149 2.717167 20 H 6.164455 7.117682 6.081453 6.227574 2.212557 21 H 4.671877 5.701912 4.611638 4.573100 2.986734 22 H 6.079422 7.131699 5.758776 6.042245 3.747730 16 17 18 19 20 16 C 0.000000 17 O 1.379228 0.000000 18 O 1.205925 2.178745 0.000000 19 C 2.460494 1.445448 3.514078 0.000000 20 H 2.788250 2.097865 3.914561 1.091024 0.000000 21 H 2.790938 2.092429 3.858761 1.099756 1.823676 22 H 3.283169 1.987960 4.163025 1.099341 1.803985 21 22 21 H 0.000000 22 H 1.803336 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 0.344032 0.719480 -1.089549 2 6 0 0.647909 2.141397 -0.621571 3 6 0 -0.566950 2.335984 -0.087383 4 6 0 -1.084351 0.942522 -0.451992 5 6 0 1.179524 -0.401856 -0.532520 6 1 0 0.305942 0.608802 -2.195610 7 1 0 1.555178 2.688423 -0.724795 8 1 0 -1.078515 3.110775 0.434406 9 8 0 1.066213 -1.580140 -0.789463 10 8 0 2.154838 0.084198 0.291333 11 6 0 3.020417 -0.896433 0.932789 12 1 0 3.868996 -0.286614 1.260492 13 1 0 2.476668 -1.327952 1.779977 14 1 0 3.319094 -1.672983 0.220865 15 1 0 -1.893559 0.952271 -1.210693 16 6 0 -1.492939 0.100630 0.733683 17 8 0 -2.051233 -1.141027 0.512628 18 8 0 -1.442375 0.431538 1.892216 19 6 0 -2.067454 -1.729204 -0.807639 20 1 0 -2.639244 -1.110527 -1.500914 21 1 0 -1.037584 -1.908517 -1.149218 22 1 0 -2.577643 -2.685349 -0.623130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994660 0.8226997 0.6641623 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 433.8896780909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000037 -0.000188 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198549051698 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 0.9950 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 -0.000059185 -0.000014532 0.000077047 2 6 -0.000015306 0.000005299 -0.000025078 3 6 0.000015847 -0.000002976 0.000008818 4 6 0.000087150 -0.000066416 0.000052364 5 6 0.000011235 0.000095408 0.000059870 6 1 0.000025423 0.000011037 -0.000035423 7 1 -0.000001506 0.000002552 0.000003107 8 1 -0.000002317 -0.000000294 0.000000286 9 8 -0.000015987 -0.000066468 -0.000020746 10 8 0.000026530 0.000009224 -0.000086954 11 6 -0.000015763 -0.000016094 0.000046630 12 1 -0.000012507 0.000020047 0.000004660 13 1 0.000003517 -0.000023109 -0.000019986 14 1 -0.000010766 0.000009342 -0.000004830 15 1 -0.000024470 0.000018642 -0.000023111 16 6 -0.000041867 -0.000051286 -0.000132610 17 8 0.000057082 0.000014086 0.000024955 18 8 -0.000014813 0.000030666 0.000045341 19 6 -0.000012037 0.000050450 0.000016723 20 1 -0.000006864 0.000006489 0.000011639 21 1 0.000003034 -0.000018345 -0.000002866 22 1 0.000003571 -0.000013722 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132610 RMS 0.000037512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071645 RMS 0.000018752 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= -5.42D-07 DEPred=-3.53D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.38D-02 DXMaxT set to 4.65D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00078 0.00133 0.00749 0.00994 0.01120 Eigenvalues --- 0.01143 0.01843 0.02016 0.02431 0.03514 Eigenvalues --- 0.03763 0.03840 0.05734 0.05812 0.06993 Eigenvalues --- 0.07248 0.07593 0.09549 0.10082 0.10251 Eigenvalues --- 0.10916 0.11046 0.12745 0.15232 0.15967 Eigenvalues --- 0.15992 0.16007 0.16016 0.16025 0.16147 Eigenvalues --- 0.16288 0.20246 0.23927 0.24830 0.24960 Eigenvalues --- 0.24989 0.25268 0.25843 0.26746 0.30029 Eigenvalues --- 0.31665 0.32597 0.32875 0.33705 0.33750 Eigenvalues --- 0.34179 0.34185 0.34250 0.34663 0.35134 Eigenvalues --- 0.37540 0.37879 0.37984 0.38371 0.43026 Eigenvalues --- 0.51417 0.51740 0.56318 0.99513 1.02428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.70643962D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.06362 -0.95684 -0.33725 0.19002 0.04045 Iteration 1 RMS(Cart)= 0.00433281 RMS(Int)= 0.00002186 Iteration 2 RMS(Cart)= 0.00002250 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 2.88652 -0.00001 -0.00001 0.00000 -0.00001 2.88651 R2 2.98583 -0.00005 -0.00004 -0.00006 -0.00010 2.98573 R3 2.84448 -0.00004 -0.00004 0.00003 -0.00001 2.84447 R4 2.10182 0.00004 0.00017 0.00003 0.00020 2.10203 R5 2.53470 -0.00002 0.00003 -0.00001 0.00002 2.53472 R6 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 R7 2.89219 0.00000 0.00000 0.00000 -0.00001 2.89219 R8 2.01259 0.00000 0.00002 -0.00001 0.00002 2.01261 R9 2.09627 0.00004 0.00022 -0.00002 0.00020 2.09647 R10 2.85439 -0.00003 -0.00006 -0.00008 -0.00015 2.85425 R11 2.28900 0.00007 0.00016 0.00000 0.00016 2.28916 R12 2.58155 -0.00005 -0.00020 -0.00002 -0.00023 2.58132 R13 2.75299 0.00001 0.00013 -0.00004 0.00009 2.75309 R14 2.06954 0.00000 0.00007 -0.00001 0.00006 2.06959 R15 2.06974 -0.00001 -0.00005 -0.00001 -0.00005 2.06969 R16 2.06929 -0.00001 -0.00007 -0.00004 -0.00011 2.06918 R17 2.60636 -0.00007 0.00022 -0.00011 0.00010 2.60647 R18 2.27887 0.00005 -0.00005 0.00001 -0.00003 2.27883 R19 2.73150 -0.00003 -0.00012 -0.00007 -0.00019 2.73131 R20 2.06174 0.00000 0.00009 -0.00001 0.00008 2.06182 R21 2.07824 0.00001 -0.00002 -0.00004 -0.00006 2.07818 R22 2.07745 0.00001 0.00008 0.00001 0.00008 2.07754 A1 1.49554 0.00001 0.00001 0.00000 0.00001 1.49555 A2 2.05972 0.00000 0.00012 0.00003 0.00014 2.05986 A3 1.98681 -0.00001 -0.00001 -0.00010 -0.00011 1.98670 A4 2.04612 -0.00001 -0.00001 0.00003 0.00002 2.04614 A5 1.96531 0.00001 0.00005 0.00003 0.00008 1.96538 A6 1.88903 0.00000 -0.00012 0.00001 -0.00011 1.88891 A7 1.64775 0.00000 -0.00001 0.00000 -0.00001 1.64774 A8 2.23731 0.00001 0.00011 0.00001 0.00013 2.23744 A9 2.39803 0.00000 -0.00011 -0.00001 -0.00012 2.39791 A10 1.65011 -0.00001 -0.00002 -0.00002 -0.00003 1.65008 A11 2.39751 0.00001 -0.00004 0.00001 -0.00003 2.39749 A12 2.23533 0.00000 0.00006 0.00000 0.00006 2.23539 A13 1.48974 0.00000 0.00002 0.00002 0.00003 1.48978 A14 1.96571 0.00000 0.00001 -0.00001 0.00000 1.96571 A15 2.07442 0.00001 -0.00003 0.00015 0.00012 2.07453 A16 1.98400 0.00000 -0.00022 -0.00002 -0.00024 1.98376 A17 1.99535 0.00000 0.00022 -0.00007 0.00015 1.99550 A18 1.92245 0.00000 -0.00001 -0.00004 -0.00005 1.92239 A19 2.20712 0.00001 -0.00041 0.00004 -0.00037 2.20675 A20 1.93307 0.00000 0.00040 0.00001 0.00042 1.93348 A21 2.14220 -0.00001 0.00003 -0.00006 -0.00003 2.14217 A22 2.03782 -0.00002 -0.00013 -0.00014 -0.00027 2.03755 A23 1.78986 -0.00002 -0.00026 -0.00020 -0.00046 1.78940 A24 1.88685 0.00003 0.00054 0.00034 0.00089 1.88774 A25 1.93174 -0.00002 -0.00030 -0.00032 -0.00062 1.93112 A26 1.95262 0.00001 -0.00002 0.00007 0.00005 1.95267 A27 1.95852 0.00002 0.00014 0.00013 0.00027 1.95879 A28 1.93789 -0.00001 -0.00010 -0.00004 -0.00014 1.93774 A29 2.07768 0.00004 -0.00010 0.00003 -0.00007 2.07762 A30 2.20165 -0.00003 0.00025 -0.00006 0.00019 2.20184 A31 2.00202 -0.00001 -0.00012 0.00001 -0.00011 2.00190 A32 2.11445 -0.00001 0.00016 -0.00014 0.00002 2.11447 A33 1.93429 -0.00002 -0.00032 -0.00019 -0.00052 1.93377 A34 1.91722 0.00001 0.00058 0.00014 0.00073 1.91794 A35 1.77810 0.00000 0.00000 -0.00003 -0.00003 1.77807 A36 1.96695 0.00001 0.00004 0.00012 0.00016 1.96711 A37 1.93545 0.00001 -0.00009 0.00005 -0.00003 1.93542 A38 1.92294 -0.00002 -0.00022 -0.00011 -0.00033 1.92262 D1 -0.00657 0.00000 0.00007 -0.00014 -0.00006 -0.00663 D2 3.12197 0.00000 0.00006 -0.00004 0.00002 3.12200 D3 -2.07769 0.00001 0.00005 -0.00018 -0.00013 -2.07781 D4 1.05085 0.00000 0.00004 -0.00008 -0.00004 1.05081 D5 1.96277 0.00001 0.00013 -0.00011 0.00001 1.96279 D6 -1.19187 0.00001 0.00011 -0.00001 0.00010 -1.19177 D7 0.00576 0.00000 -0.00006 0.00012 0.00006 0.00581 D8 1.99092 -0.00001 -0.00029 0.00010 -0.00019 1.99072 D9 -2.00632 0.00000 -0.00032 0.00017 -0.00016 -2.00647 D10 2.08970 0.00000 0.00007 0.00016 0.00023 2.08994 D11 -2.20832 0.00000 -0.00015 0.00014 -0.00002 -2.20834 D12 0.07763 0.00000 -0.00019 0.00020 0.00002 0.07765 D13 -1.98486 0.00001 -0.00006 0.00023 0.00016 -1.98469 D14 0.00030 0.00000 -0.00029 0.00021 -0.00008 0.00022 D15 2.28626 0.00001 -0.00032 0.00027 -0.00005 2.28621 D16 3.13266 0.00000 0.00132 -0.00061 0.00071 3.13337 D17 -0.05116 0.00001 0.00168 -0.00058 0.00109 -0.05007 D18 1.38288 0.00000 0.00124 -0.00064 0.00059 1.38347 D19 -1.80094 0.00000 0.00160 -0.00062 0.00098 -1.79997 D20 -0.86263 -0.00001 0.00129 -0.00072 0.00057 -0.86206 D21 2.23673 0.00000 0.00165 -0.00070 0.00095 2.23768 D22 0.00678 0.00000 -0.00008 0.00014 0.00006 0.00685 D23 3.12533 0.00000 -0.00003 0.00006 0.00003 3.12536 D24 -3.11965 0.00000 -0.00006 0.00002 -0.00004 -3.11969 D25 -0.00111 0.00001 -0.00001 -0.00006 -0.00007 -0.00117 D26 -0.00656 0.00000 0.00007 -0.00014 -0.00006 -0.00662 D27 -1.97348 0.00000 0.00007 -0.00013 -0.00005 -1.97353 D28 2.08166 0.00001 0.00008 0.00002 0.00011 2.08177 D29 -3.12832 0.00000 0.00003 -0.00007 -0.00003 -3.12836 D30 1.18794 0.00000 0.00003 -0.00006 -0.00002 1.18791 D31 -1.04011 0.00001 0.00004 0.00009 0.00013 -1.03997 D32 -1.49223 0.00000 0.00094 -0.00053 0.00040 -1.49182 D33 1.71813 0.00000 0.00043 -0.00031 0.00012 1.71825 D34 3.07199 0.00000 0.00079 -0.00059 0.00021 3.07219 D35 -0.00084 0.00000 0.00029 -0.00036 -0.00008 -0.00092 D36 0.81287 0.00001 0.00091 -0.00046 0.00046 0.81332 D37 -2.25996 0.00001 0.00041 -0.00023 0.00018 -2.25979 D38 3.11349 -0.00002 0.00010 -0.00013 -0.00003 3.11347 D39 -0.06848 -0.00001 0.00043 -0.00010 0.00033 -0.06815 D40 2.84665 0.00002 0.00606 0.00485 0.01091 2.85756 D41 -1.37143 0.00003 0.00615 0.00498 0.01113 -1.36030 D42 0.75450 0.00002 0.00619 0.00496 0.01114 0.76564 D43 0.16331 -0.00003 -0.00033 -0.00003 -0.00036 0.16295 D44 -3.03940 -0.00004 0.00013 -0.00024 -0.00010 -3.03950 D45 -1.07517 0.00000 -0.00380 -0.00145 -0.00525 -1.08043 D46 1.10974 0.00001 -0.00356 -0.00134 -0.00489 1.10485 D47 -3.13516 0.00000 -0.00356 -0.00141 -0.00498 -3.14013 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018353 0.001800 NO RMS Displacement 0.004333 0.001200 NO Predicted change in Energy=-3.969122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705970 0.493851 0.075923 2 6 0 -1.196479 1.749202 0.781396 3 6 0 -2.415997 2.152485 1.167751 4 6 0 -3.142506 0.961328 0.538708 5 6 0 -1.222870 -0.842172 0.573280 6 1 0 -1.583697 0.518570 -1.029405 7 1 0 -0.191585 2.085281 0.882739 8 1 0 -2.835384 2.959813 1.721483 9 8 0 -1.532813 -1.928059 0.134865 10 8 0 -0.318171 -0.684598 1.584509 11 6 0 0.208404 -1.901281 2.188556 12 1 0 1.091926 -1.537545 2.723823 13 1 0 -0.548955 -2.297927 2.873111 14 1 0 0.464243 -2.635565 1.417635 15 1 0 -3.796424 1.238217 -0.313644 16 6 0 -3.905226 0.106893 1.523348 17 8 0 -4.663225 -0.944212 1.051076 18 8 0 -3.978872 0.286500 2.713528 19 6 0 -4.583049 -1.362545 -0.330083 20 1 0 -4.898432 -0.558862 -0.997210 21 1 0 -3.569223 -1.725837 -0.552729 22 1 0 -5.298580 -2.196816 -0.355694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527475 0.000000 3 C 2.108861 1.341317 0.000000 4 C 1.579980 2.113448 1.530479 0.000000 5 C 1.505227 2.599851 3.277944 2.634162 0.000000 6 H 1.112345 2.223374 2.861800 2.254972 2.133170 7 H 2.340291 1.064439 2.243604 3.176407 3.119181 8 H 3.172445 2.243959 1.065027 2.342482 4.286451 9 O 2.428807 3.748783 4.300896 3.332080 1.211372 10 O 2.364437 2.709206 3.552971 3.432148 1.365977 11 C 3.723534 4.156901 4.935843 4.705861 2.404033 12 H 4.355016 4.451126 5.323834 5.380474 3.235221 13 H 4.117884 4.601501 5.118619 4.774796 2.804034 14 H 4.037730 4.731700 5.593179 5.169022 2.602987 15 H 2.252962 2.867042 2.221710 1.109405 3.426052 16 C 2.661109 3.253457 2.555132 1.510403 2.999731 17 O 3.429913 4.398355 3.827946 2.491222 3.474873 18 O 3.487985 3.689762 2.883384 2.425849 3.667439 19 C 3.447990 4.731513 4.392614 2.868858 3.518190 20 H 3.528687 4.711163 4.266256 2.784474 4.007051 21 H 2.965456 4.414261 4.396744 2.931582 2.748479 22 H 4.509194 5.804418 5.435677 3.927147 4.394254 6 7 8 9 10 6 H 0.000000 7 H 2.837049 0.000000 8 H 3.885070 2.908259 0.000000 9 O 2.710001 4.297104 5.301447 0.000000 10 O 3.143519 2.860199 4.431350 2.263408 0.000000 11 C 4.407106 4.214004 5.754393 2.692620 1.456871 12 H 5.047106 4.261674 6.054311 3.707352 2.003479 13 H 4.922700 4.827194 5.847891 2.933048 2.077640 14 H 4.486717 4.796104 6.502932 2.476751 2.108623 15 H 2.434413 3.891492 2.833589 3.917958 4.404367 16 C 3.474985 4.256234 3.053354 3.420125 3.673849 17 O 3.993949 5.403862 4.362551 3.406887 4.385367 18 O 4.449749 4.575035 3.072185 4.187718 3.952019 19 C 3.608845 5.713440 5.093725 3.136866 4.723819 20 H 3.485594 5.716651 4.901890 3.805744 5.259265 21 H 3.034287 5.290900 5.259835 2.158853 4.027568 22 H 4.650545 6.778751 6.080527 3.807083 5.554788 11 12 13 14 15 11 C 0.000000 12 H 1.095182 0.000000 13 H 1.095233 1.814651 0.000000 14 H 1.094964 1.818175 1.805265 0.000000 15 H 5.670635 6.389603 5.762445 6.013052 0.000000 16 C 4.625713 5.396003 4.343912 5.159895 2.160155 17 O 5.093389 6.022614 4.698890 5.411651 2.716027 18 O 4.753447 5.388899 4.297564 5.473489 3.178494 19 C 5.439835 6.446884 5.235390 5.490925 2.717170 20 H 6.166926 7.119571 6.076321 6.237183 2.216118 21 H 4.670749 5.700663 4.602791 4.580261 2.982347 22 H 6.073502 7.124369 5.744070 6.045439 3.749359 16 17 18 19 20 16 C 0.000000 17 O 1.379283 0.000000 18 O 1.205907 2.178700 0.000000 19 C 2.460467 1.445349 3.513965 0.000000 20 H 2.789785 2.097450 3.915330 1.091069 0.000000 21 H 2.789604 2.092837 3.858205 1.099725 1.823784 22 H 3.283185 1.987887 4.162765 1.099385 1.804039 21 22 21 H 0.000000 22 H 1.803142 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 0.343749 0.720066 -1.089424 2 6 0 0.646822 2.142140 -0.621412 3 6 0 -0.568149 2.336006 -0.087189 4 6 0 -1.084670 0.942215 -0.451767 5 6 0 1.179888 -0.400929 -0.532692 6 1 0 0.305733 0.609507 -2.195608 7 1 0 1.553697 2.689818 -0.724641 8 1 0 -1.080142 3.110515 0.434617 9 8 0 1.067225 -1.579151 -0.790612 10 8 0 2.154315 0.084815 0.292194 11 6 0 3.019871 -0.896289 0.933069 12 1 0 3.862446 -0.284230 1.272002 13 1 0 2.472351 -1.337786 1.772615 14 1 0 3.328042 -1.665335 0.217145 15 1 0 -1.894000 0.951706 -1.210499 16 6 0 -1.492875 0.100006 0.733717 17 8 0 -2.050159 -1.142116 0.512383 18 8 0 -1.442688 0.430602 1.892337 19 6 0 -2.065966 -1.729968 -0.807925 20 1 0 -2.642885 -1.113941 -1.499377 21 1 0 -1.036169 -1.904014 -1.152340 22 1 0 -2.570638 -2.688928 -0.622592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991728 0.8228878 0.6642804 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 433.8955409408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000073 -0.000249 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198549704389 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9950 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 -0.000007971 -0.000002065 0.000040700 2 6 -0.000023018 0.000012427 -0.000018034 3 6 0.000030714 -0.000013146 0.000023397 4 6 0.000042664 -0.000009099 -0.000011851 5 6 -0.000085632 -0.000007480 -0.000025577 6 1 0.000011108 0.000012609 0.000008957 7 1 -0.000000322 -0.000004636 -0.000001277 8 1 -0.000002889 -0.000004972 -0.000003420 9 8 0.000030563 0.000014955 0.000019135 10 8 0.000061703 0.000015666 -0.000036096 11 6 -0.000008382 0.000007022 0.000035798 12 1 -0.000015230 0.000008193 -0.000000102 13 1 -0.000003864 -0.000019617 -0.000008299 14 1 -0.000000579 0.000005137 -0.000006761 15 1 0.000001249 -0.000001947 0.000004562 16 6 -0.000055964 -0.000110420 -0.000135925 17 8 0.000080579 0.000024506 0.000078779 18 8 -0.000013327 0.000053789 0.000065985 19 6 -0.000047252 0.000044214 -0.000046924 20 1 0.000006182 -0.000005689 0.000010163 21 1 -0.000003305 -0.000018194 0.000008101 22 1 0.000002972 -0.000001252 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135925 RMS 0.000036007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073949 RMS 0.000019718 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= -6.53D-07 DEPred=-3.97D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.13D-02 DXMaxT set to 4.65D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00068 0.00101 0.00581 0.00978 0.01138 Eigenvalues --- 0.01224 0.01828 0.01919 0.02381 0.03498 Eigenvalues --- 0.03745 0.03825 0.05729 0.05837 0.06928 Eigenvalues --- 0.07133 0.07577 0.09560 0.10068 0.10214 Eigenvalues --- 0.10906 0.11055 0.12876 0.15169 0.15963 Eigenvalues --- 0.15995 0.16002 0.16020 0.16039 0.16147 Eigenvalues --- 0.16404 0.20260 0.24080 0.24858 0.24918 Eigenvalues --- 0.25110 0.25267 0.25696 0.26749 0.30053 Eigenvalues --- 0.31492 0.32611 0.33135 0.33686 0.33760 Eigenvalues --- 0.34162 0.34199 0.34271 0.34580 0.35392 Eigenvalues --- 0.37609 0.37846 0.37949 0.38318 0.45028 Eigenvalues --- 0.51554 0.52839 0.55081 1.00210 1.04284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.67336229D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32898 -1.63980 -0.09763 0.51021 -0.10177 Iteration 1 RMS(Cart)= 0.00513436 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00003481 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 2.88651 -0.00001 0.00004 -0.00007 -0.00003 2.88648 R2 2.98573 -0.00002 -0.00019 -0.00006 -0.00024 2.98549 R3 2.84447 -0.00004 -0.00004 -0.00009 -0.00013 2.84433 R4 2.10203 -0.00001 0.00025 -0.00008 0.00017 2.10220 R5 2.53472 -0.00003 0.00002 -0.00004 -0.00002 2.53470 R6 2.01150 0.00000 0.00001 -0.00001 0.00000 2.01150 R7 2.89219 0.00001 0.00008 -0.00002 0.00006 2.89225 R8 2.01261 0.00000 0.00002 -0.00002 0.00000 2.01261 R9 2.09647 0.00000 0.00023 -0.00006 0.00017 2.09664 R10 2.85425 0.00001 -0.00009 0.00005 -0.00004 2.85421 R11 2.28916 -0.00003 0.00017 -0.00007 0.00010 2.28926 R12 2.58132 0.00001 -0.00018 0.00006 -0.00012 2.58120 R13 2.75309 0.00000 0.00011 0.00000 0.00011 2.75319 R14 2.06959 -0.00001 0.00002 0.00000 0.00002 2.06962 R15 2.06969 0.00000 -0.00005 0.00001 -0.00003 2.06966 R16 2.06918 0.00000 -0.00008 -0.00003 -0.00011 2.06907 R17 2.60647 -0.00007 -0.00008 0.00000 -0.00007 2.60639 R18 2.27883 0.00007 0.00006 0.00002 0.00008 2.27891 R19 2.73131 0.00002 -0.00014 0.00010 -0.00004 2.73127 R20 2.06182 -0.00001 0.00005 -0.00001 0.00004 2.06186 R21 2.07818 0.00000 0.00000 -0.00004 -0.00005 2.07813 R22 2.07754 0.00000 0.00008 0.00001 0.00008 2.07762 A1 1.49555 0.00001 0.00004 0.00003 0.00007 1.49562 A2 2.05986 -0.00001 0.00019 -0.00004 0.00015 2.06002 A3 1.98670 -0.00001 -0.00032 0.00006 -0.00026 1.98643 A4 2.04614 0.00000 0.00005 -0.00010 -0.00005 2.04609 A5 1.96538 0.00000 0.00018 -0.00003 0.00015 1.96554 A6 1.88891 0.00001 -0.00011 0.00007 -0.00004 1.88887 A7 1.64774 0.00000 -0.00002 -0.00002 -0.00004 1.64770 A8 2.23744 0.00000 0.00010 -0.00001 0.00009 2.23753 A9 2.39791 0.00000 -0.00008 0.00003 -0.00005 2.39786 A10 1.65008 0.00000 -0.00005 0.00001 -0.00004 1.65004 A11 2.39749 0.00000 0.00001 0.00002 0.00003 2.39752 A12 2.23539 -0.00001 0.00004 -0.00003 0.00001 2.23540 A13 1.48978 -0.00001 0.00004 -0.00003 0.00001 1.48979 A14 1.96571 0.00000 -0.00002 0.00001 -0.00002 1.96569 A15 2.07453 0.00002 0.00033 -0.00003 0.00030 2.07483 A16 1.98376 0.00001 -0.00024 0.00006 -0.00018 1.98358 A17 1.99550 -0.00001 -0.00001 -0.00006 -0.00007 1.99542 A18 1.92239 -0.00001 -0.00008 0.00004 -0.00004 1.92235 A19 2.20675 0.00005 -0.00016 0.00003 -0.00013 2.20662 A20 1.93348 -0.00004 0.00025 -0.00005 0.00020 1.93368 A21 2.14217 -0.00001 -0.00008 0.00002 -0.00006 2.14211 A22 2.03755 0.00000 -0.00020 -0.00008 -0.00028 2.03727 A23 1.78940 -0.00001 -0.00046 -0.00011 -0.00057 1.78883 A24 1.88774 0.00002 0.00082 0.00036 0.00118 1.88891 A25 1.93112 -0.00002 -0.00060 -0.00021 -0.00081 1.93030 A26 1.95267 0.00001 0.00014 -0.00003 0.00011 1.95278 A27 1.95879 0.00001 0.00032 0.00001 0.00033 1.95912 A28 1.93774 -0.00001 -0.00023 -0.00001 -0.00024 1.93751 A29 2.07762 0.00007 0.00019 0.00008 0.00028 2.07790 A30 2.20184 -0.00007 -0.00010 -0.00009 -0.00020 2.20164 A31 2.00190 0.00000 -0.00009 0.00001 -0.00008 2.00183 A32 2.11447 0.00002 0.00000 0.00008 0.00008 2.11455 A33 1.93377 0.00000 -0.00044 -0.00002 -0.00046 1.93331 A34 1.91794 -0.00001 0.00053 0.00006 0.00059 1.91853 A35 1.77807 0.00000 0.00000 0.00001 0.00001 1.77809 A36 1.96711 0.00001 0.00024 0.00003 0.00027 1.96739 A37 1.93542 0.00000 0.00002 -0.00001 0.00001 1.93543 A38 1.92262 -0.00001 -0.00038 -0.00007 -0.00045 1.92217 D1 -0.00663 0.00001 -0.00010 0.00014 0.00003 -0.00660 D2 3.12200 0.00000 -0.00005 0.00007 0.00002 3.12202 D3 -2.07781 0.00000 -0.00022 0.00024 0.00002 -2.07779 D4 1.05081 0.00000 -0.00017 0.00018 0.00001 1.05082 D5 1.96279 0.00001 0.00008 0.00013 0.00021 1.96299 D6 -1.19177 0.00000 0.00013 0.00006 0.00020 -1.19158 D7 0.00581 0.00000 0.00009 -0.00012 -0.00003 0.00578 D8 1.99072 0.00000 -0.00016 -0.00007 -0.00023 1.99050 D9 -2.00647 0.00001 0.00003 -0.00003 0.00000 -2.00647 D10 2.08994 -0.00001 0.00034 -0.00017 0.00017 2.09011 D11 -2.20834 -0.00001 0.00009 -0.00012 -0.00002 -2.20836 D12 0.07765 0.00000 0.00028 -0.00008 0.00020 0.07785 D13 -1.98469 0.00000 0.00040 -0.00019 0.00021 -1.98448 D14 0.00022 0.00000 0.00015 -0.00014 0.00001 0.00024 D15 2.28621 0.00001 0.00034 -0.00010 0.00024 2.28645 D16 3.13337 0.00001 -0.00100 0.00065 -0.00035 3.13302 D17 -0.05007 0.00000 -0.00069 0.00057 -0.00012 -0.05019 D18 1.38347 0.00000 -0.00120 0.00070 -0.00050 1.38297 D19 -1.79997 0.00000 -0.00090 0.00062 -0.00027 -1.80024 D20 -0.86206 0.00000 -0.00140 0.00076 -0.00063 -0.86269 D21 2.23768 -0.00001 -0.00109 0.00068 -0.00041 2.23728 D22 0.00685 -0.00001 0.00011 -0.00014 -0.00004 0.00681 D23 3.12536 0.00000 0.00003 -0.00005 -0.00001 3.12535 D24 -3.11969 0.00000 0.00004 -0.00007 -0.00002 -3.11972 D25 -0.00117 0.00001 -0.00003 0.00003 0.00000 -0.00118 D26 -0.00662 0.00001 -0.00010 0.00014 0.00003 -0.00659 D27 -1.97353 0.00000 -0.00007 0.00014 0.00006 -1.97347 D28 2.08177 0.00002 0.00027 0.00008 0.00036 2.08212 D29 -3.12836 0.00000 -0.00004 0.00005 0.00002 -3.12834 D30 1.18791 0.00000 -0.00001 0.00005 0.00005 1.18796 D31 -1.03997 0.00001 0.00034 0.00000 0.00034 -1.03963 D32 -1.49182 -0.00003 0.00057 0.00012 0.00069 -1.49113 D33 1.71825 0.00000 0.00062 0.00005 0.00067 1.71892 D34 3.07219 -0.00002 0.00035 0.00021 0.00056 3.07276 D35 -0.00092 0.00000 0.00040 0.00013 0.00054 -0.00038 D36 0.81332 -0.00001 0.00077 0.00015 0.00092 0.81424 D37 -2.25979 0.00001 0.00082 0.00007 0.00089 -2.25889 D38 3.11347 -0.00001 -0.00054 0.00020 -0.00034 3.11313 D39 -0.06815 -0.00001 -0.00025 0.00012 -0.00012 -0.06827 D40 2.85756 0.00002 0.01036 0.00460 0.01496 2.87252 D41 -1.36030 0.00002 0.01065 0.00466 0.01531 -1.34499 D42 0.76564 0.00002 0.01052 0.00475 0.01527 0.78091 D43 0.16295 -0.00003 -0.00142 -0.00029 -0.00172 0.16123 D44 -3.03950 -0.00006 -0.00147 -0.00023 -0.00170 -3.04120 D45 -1.08043 0.00001 -0.00370 -0.00004 -0.00375 -1.08417 D46 1.10485 0.00002 -0.00333 0.00003 -0.00330 1.10155 D47 -3.14013 0.00001 -0.00353 -0.00003 -0.00356 3.13949 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.024554 0.001800 NO RMS Displacement 0.005135 0.001200 NO Predicted change in Energy=-3.078681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705654 0.493649 0.075598 2 6 0 -1.195768 1.749209 0.780380 3 6 0 -2.415122 2.152791 1.166909 4 6 0 -3.141912 0.961436 0.538490 5 6 0 -1.222773 -0.842280 0.573206 6 1 0 -1.583391 0.518065 -1.029828 7 1 0 -0.190825 2.085254 0.881333 8 1 0 -2.834289 2.960381 1.720425 9 8 0 -1.533487 -1.928214 0.135310 10 8 0 -0.317640 -0.684900 1.583990 11 6 0 0.208116 -1.901959 2.188130 12 1 0 1.083014 -1.535761 2.735766 13 1 0 -0.554684 -2.307350 2.861400 14 1 0 0.477237 -2.630108 1.415993 15 1 0 -3.795970 1.238270 -0.313889 16 6 0 -3.904817 0.107805 1.523649 17 8 0 -4.662630 -0.943869 1.052462 18 8 0 -3.978690 0.288654 2.713671 19 6 0 -4.583870 -1.362465 -0.328675 20 1 0 -4.904291 -0.560113 -0.995037 21 1 0 -3.569353 -1.722091 -0.553985 22 1 0 -5.296085 -2.199685 -0.352331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527459 0.000000 3 C 2.108804 1.341308 0.000000 4 C 1.579851 2.113427 1.530510 0.000000 5 C 1.505156 2.599897 3.277900 2.633949 0.000000 6 H 1.112435 2.223246 2.861776 2.255036 2.133143 7 H 2.340325 1.064438 2.243572 3.176386 3.119344 8 H 3.172387 2.243963 1.065027 2.342517 4.286411 9 O 2.428709 3.748815 4.300707 3.331615 1.211425 10 O 2.364489 2.709573 3.553291 3.432201 1.365913 11 C 3.723472 4.157365 4.936119 4.705638 2.403818 12 H 4.355648 4.450552 5.320121 5.377175 3.236392 13 H 4.114732 4.604053 5.121073 4.772276 2.797964 14 H 4.039744 4.730895 5.594989 5.173725 2.607039 15 H 2.252905 2.866973 2.221678 1.109495 3.425925 16 C 2.661212 3.253553 2.555078 1.510380 2.999894 17 O 3.429931 4.398389 3.828014 2.491372 3.474568 18 O 3.488287 3.689917 2.883093 2.425746 3.668198 19 C 3.448584 4.731993 4.392865 2.869100 3.518659 20 H 3.533830 4.715741 4.269639 2.787973 4.011556 21 H 2.962981 4.411843 4.394136 2.928741 2.747921 22 H 4.508699 5.804257 5.436183 3.927684 4.392156 6 7 8 9 10 6 H 0.000000 7 H 2.836875 0.000000 8 H 3.885042 2.908235 0.000000 9 O 2.710040 4.297350 5.301229 0.000000 10 O 3.143452 2.860692 4.431727 2.263358 0.000000 11 C 4.406956 4.214823 5.754765 2.692200 1.456927 12 H 5.050506 4.263019 6.049088 3.709780 2.003094 13 H 4.917607 4.831979 5.852128 2.921193 2.078535 14 H 4.487674 4.792369 6.504801 2.485119 2.108053 15 H 2.434496 3.891402 2.833537 3.917553 4.404464 16 C 3.475282 4.256362 3.053185 3.419951 3.674216 17 O 3.994358 5.403879 4.362588 3.406118 4.385034 18 O 4.450154 4.575276 3.071533 4.188253 3.953134 19 C 3.609832 5.713995 5.093804 3.136908 4.724204 20 H 3.491713 5.721494 4.904337 3.809423 5.263489 21 H 3.031299 5.288711 5.257262 2.159251 4.027449 22 H 4.650727 6.778370 6.081368 3.803765 5.552371 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.095216 1.814714 0.000000 14 H 1.094907 1.818340 1.805058 0.000000 15 H 5.670435 6.387497 5.758455 6.018067 0.000000 16 C 4.625679 5.389712 4.341191 5.168186 2.160173 17 O 5.092332 6.016334 4.691115 5.421603 2.716568 18 O 4.754400 5.380504 4.299404 5.482555 3.178251 19 C 5.439531 6.444719 5.225297 5.501417 2.717504 20 H 6.170073 7.121699 6.069928 6.249703 2.219576 21 H 4.671276 5.701026 4.592996 4.591318 2.978713 22 H 6.069498 7.118289 5.728921 6.053385 3.751181 16 17 18 19 20 16 C 0.000000 17 O 1.379245 0.000000 18 O 1.205950 2.178647 0.000000 19 C 2.460470 1.445325 3.514016 0.000000 20 H 2.790850 2.097122 3.915566 1.091089 0.000000 21 H 2.788838 2.093216 3.858526 1.099700 1.823945 22 H 3.283205 1.987909 4.162659 1.099430 1.804098 21 22 21 H 0.000000 22 H 1.802876 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 0.344026 0.720412 -1.089258 2 6 0 0.646631 2.142527 -0.621123 3 6 0 -0.568478 2.335975 -0.087087 4 6 0 -1.084480 0.942026 -0.451929 5 6 0 1.180214 -0.400486 -0.532598 6 1 0 0.306467 0.610141 -2.195577 7 1 0 1.553332 2.690534 -0.724131 8 1 0 -1.080821 3.110264 0.434702 9 8 0 1.067431 -1.578740 -0.790568 10 8 0 2.154580 0.085015 0.292397 11 6 0 3.019611 -0.896629 0.933282 12 1 0 3.854638 -0.282056 1.286101 13 1 0 2.467188 -1.350019 1.763201 14 1 0 3.339571 -1.656644 0.212987 15 1 0 -1.893687 0.951538 -1.210924 16 6 0 -1.493043 0.099817 0.733402 17 8 0 -2.049317 -1.142754 0.512289 18 8 0 -1.443892 0.430922 1.891965 19 6 0 -2.065759 -1.730424 -0.808067 20 1 0 -2.647141 -1.116460 -1.497646 21 1 0 -1.036307 -1.900574 -1.155366 22 1 0 -2.565989 -2.691568 -0.621735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990769 0.8229243 0.6642267 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 433.8920862876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000106 -0.000096 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198550431458 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9950 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 0.000042873 0.000012147 -0.000028402 2 6 -0.000009704 0.000015719 0.000003153 3 6 0.000018713 -0.000009596 0.000024979 4 6 -0.000034594 0.000040975 -0.000052330 5 6 -0.000127348 -0.000114321 -0.000080581 6 1 -0.000008474 0.000005929 0.000037956 7 1 0.000001479 -0.000008259 -0.000004857 8 1 -0.000003482 -0.000005935 -0.000003400 9 8 0.000055368 0.000073905 0.000048546 10 8 0.000084526 0.000000245 0.000025660 11 6 -0.000018444 0.000026841 0.000002785 12 1 -0.000010493 -0.000002745 -0.000000187 13 1 -0.000005042 -0.000011234 0.000003285 14 1 0.000009319 0.000010151 -0.000005143 15 1 0.000021231 -0.000021021 0.000030984 16 6 -0.000058262 -0.000093302 -0.000076961 17 8 0.000084769 0.000013644 0.000078684 18 8 -0.000003816 0.000036534 0.000029595 19 6 -0.000057076 0.000027708 -0.000068151 20 1 0.000020670 -0.000013616 0.000006567 21 1 -0.000000090 -0.000001457 0.000023753 22 1 -0.000002124 0.000017687 0.000004066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127348 RMS 0.000041459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097998 RMS 0.000020675 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= -7.27D-07 DEPred=-3.08D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.73D-02 DXMaxT set to 4.65D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00048 0.00090 0.00446 0.00969 0.01133 Eigenvalues --- 0.01307 0.01828 0.01889 0.02405 0.03480 Eigenvalues --- 0.03762 0.03956 0.05430 0.05841 0.06911 Eigenvalues --- 0.07071 0.07611 0.09590 0.10133 0.10233 Eigenvalues --- 0.10898 0.11026 0.12855 0.15292 0.15950 Eigenvalues --- 0.15989 0.15998 0.16032 0.16080 0.16151 Eigenvalues --- 0.16807 0.20264 0.23478 0.24779 0.24902 Eigenvalues --- 0.25057 0.25383 0.25641 0.26705 0.30084 Eigenvalues --- 0.31617 0.32618 0.33600 0.33664 0.34006 Eigenvalues --- 0.34177 0.34200 0.34437 0.34481 0.35451 Eigenvalues --- 0.37723 0.37839 0.37955 0.38538 0.43828 Eigenvalues --- 0.51641 0.54066 0.55281 1.01275 1.07191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.19274085D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.35274 -1.76243 -0.01243 0.64608 -0.22395 Iteration 1 RMS(Cart)= 0.00646251 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00005921 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88648 0.00000 -0.00007 0.00011 0.00004 2.88652 R2 2.98549 0.00002 -0.00027 0.00017 -0.00010 2.98539 R3 2.84433 0.00001 -0.00016 0.00013 -0.00004 2.84430 R4 2.10220 -0.00004 0.00009 -0.00001 0.00007 2.10227 R5 2.53470 -0.00001 -0.00006 0.00007 0.00001 2.53472 R6 2.01150 0.00000 -0.00001 0.00001 0.00000 2.01150 R7 2.89225 0.00001 0.00002 0.00009 0.00011 2.89236 R8 2.01261 0.00000 -0.00002 0.00001 0.00000 2.01261 R9 2.09664 -0.00004 0.00007 -0.00002 0.00005 2.09669 R10 2.85421 0.00001 -0.00005 0.00006 0.00001 2.85422 R11 2.28926 -0.00010 0.00002 -0.00002 0.00000 2.28926 R12 2.58120 0.00006 -0.00005 0.00009 0.00004 2.58124 R13 2.75319 -0.00003 0.00005 -0.00002 0.00002 2.75322 R14 2.06962 -0.00001 0.00000 0.00002 0.00002 2.06964 R15 2.06966 0.00001 -0.00002 0.00001 -0.00001 2.06965 R16 2.06907 0.00000 -0.00010 -0.00004 -0.00014 2.06893 R17 2.60639 -0.00007 -0.00016 -0.00006 -0.00022 2.60617 R18 2.27891 0.00003 0.00009 0.00000 0.00010 2.27901 R19 2.73127 0.00002 0.00000 -0.00002 -0.00001 2.73126 R20 2.06186 -0.00002 0.00000 -0.00002 -0.00002 2.06184 R21 2.07813 0.00000 -0.00006 0.00000 -0.00006 2.07807 R22 2.07762 -0.00001 0.00006 -0.00001 0.00005 2.07767 A1 1.49562 0.00000 0.00007 -0.00003 0.00004 1.49566 A2 2.06002 -0.00001 0.00009 -0.00002 0.00007 2.06009 A3 1.98643 0.00000 -0.00023 0.00003 -0.00019 1.98624 A4 2.04609 0.00001 -0.00009 0.00003 -0.00006 2.04603 A5 1.96554 -0.00001 0.00013 -0.00002 0.00011 1.96565 A6 1.88887 0.00001 0.00003 0.00000 0.00003 1.88890 A7 1.64770 0.00000 -0.00004 0.00002 -0.00002 1.64769 A8 2.23753 -0.00001 0.00005 -0.00003 0.00002 2.23754 A9 2.39786 0.00001 -0.00001 0.00001 0.00000 2.39786 A10 1.65004 0.00001 -0.00003 0.00001 -0.00003 1.65001 A11 2.39752 0.00000 0.00005 0.00001 0.00007 2.39759 A12 2.23540 -0.00001 -0.00002 -0.00002 -0.00004 2.23536 A13 1.48979 -0.00001 0.00000 0.00000 0.00000 1.48979 A14 1.96569 0.00000 -0.00001 0.00001 0.00000 1.96569 A15 2.07483 0.00001 0.00029 -0.00001 0.00028 2.07511 A16 1.98358 0.00001 -0.00010 0.00006 -0.00004 1.98354 A17 1.99542 -0.00001 -0.00016 -0.00002 -0.00018 1.99524 A18 1.92235 -0.00001 -0.00003 -0.00002 -0.00005 1.92230 A19 2.20662 0.00006 0.00000 0.00009 0.00009 2.20671 A20 1.93368 -0.00005 0.00006 -0.00002 0.00004 1.93373 A21 2.14211 -0.00001 -0.00006 -0.00007 -0.00013 2.14198 A22 2.03727 -0.00001 -0.00030 -0.00009 -0.00038 2.03688 A23 1.78883 0.00000 -0.00053 -0.00011 -0.00063 1.78820 A24 1.88891 0.00001 0.00112 0.00042 0.00154 1.89045 A25 1.93030 -0.00001 -0.00080 -0.00025 -0.00105 1.92925 A26 1.95278 0.00000 0.00011 -0.00004 0.00007 1.95285 A27 1.95912 0.00000 0.00029 -0.00001 0.00028 1.95941 A28 1.93751 0.00000 -0.00020 0.00000 -0.00020 1.93731 A29 2.07790 0.00003 0.00032 0.00000 0.00032 2.07822 A30 2.20164 -0.00004 -0.00029 -0.00002 -0.00030 2.20134 A31 2.00183 0.00001 -0.00003 0.00001 -0.00002 2.00181 A32 2.11455 -0.00001 0.00002 -0.00010 -0.00008 2.11447 A33 1.93331 0.00002 -0.00037 0.00004 -0.00033 1.93298 A34 1.91853 -0.00004 0.00042 -0.00016 0.00026 1.91879 A35 1.77809 -0.00001 0.00000 -0.00003 -0.00003 1.77806 A36 1.96739 0.00001 0.00027 0.00001 0.00028 1.96767 A37 1.93543 0.00001 0.00004 0.00004 0.00008 1.93551 A38 1.92217 0.00001 -0.00039 0.00009 -0.00030 1.92187 D1 -0.00660 0.00001 0.00006 0.00000 0.00005 -0.00654 D2 3.12202 0.00000 0.00004 -0.00004 0.00000 3.12202 D3 -2.07779 0.00000 0.00010 -0.00002 0.00008 -2.07771 D4 1.05082 0.00000 0.00009 -0.00006 0.00003 1.05085 D5 1.96299 0.00000 0.00021 -0.00003 0.00017 1.96317 D6 -1.19158 0.00000 0.00019 -0.00007 0.00012 -1.19146 D7 0.00578 -0.00001 -0.00005 0.00000 -0.00005 0.00573 D8 1.99050 0.00000 -0.00016 0.00007 -0.00009 1.99040 D9 -2.00647 0.00001 0.00009 0.00003 0.00011 -2.00636 D10 2.09011 -0.00002 0.00007 -0.00003 0.00004 2.09015 D11 -2.20836 -0.00001 -0.00004 0.00003 0.00000 -2.20836 D12 0.07785 0.00000 0.00021 -0.00001 0.00020 0.07806 D13 -1.98448 -0.00001 0.00015 -0.00002 0.00013 -1.98435 D14 0.00024 0.00000 0.00004 0.00004 0.00009 0.00032 D15 2.28645 0.00001 0.00029 0.00000 0.00029 2.28674 D16 3.13302 0.00001 -0.00028 0.00006 -0.00023 3.13280 D17 -0.05019 0.00000 -0.00019 0.00011 -0.00008 -0.05027 D18 1.38297 0.00001 -0.00037 0.00009 -0.00029 1.38269 D19 -1.80024 0.00000 -0.00027 0.00014 -0.00013 -1.80037 D20 -0.86269 0.00000 -0.00050 0.00009 -0.00041 -0.86311 D21 2.23728 -0.00001 -0.00041 0.00014 -0.00026 2.23701 D22 0.00681 -0.00001 -0.00006 0.00000 -0.00006 0.00675 D23 3.12535 0.00000 -0.00002 -0.00008 -0.00009 3.12526 D24 -3.11972 0.00000 -0.00005 0.00005 0.00001 -3.11971 D25 -0.00118 0.00000 0.00000 -0.00003 -0.00003 -0.00121 D26 -0.00659 0.00001 0.00006 0.00000 0.00005 -0.00653 D27 -1.97347 0.00000 0.00007 -0.00002 0.00006 -1.97341 D28 2.08212 0.00001 0.00035 -0.00002 0.00033 2.08246 D29 -3.12834 0.00000 0.00002 0.00007 0.00008 -3.12826 D30 1.18796 0.00000 0.00004 0.00005 0.00009 1.18805 D31 -1.03963 0.00001 0.00031 0.00005 0.00036 -1.03927 D32 -1.49113 -0.00003 0.00056 0.00023 0.00079 -1.49034 D33 1.71892 -0.00001 0.00060 0.00020 0.00080 1.71971 D34 3.07276 -0.00001 0.00050 0.00025 0.00075 3.07351 D35 -0.00038 0.00001 0.00054 0.00022 0.00076 0.00038 D36 0.81424 -0.00002 0.00081 0.00020 0.00101 0.81525 D37 -2.25889 0.00001 0.00084 0.00017 0.00101 -2.25788 D38 3.11313 0.00000 -0.00029 0.00022 -0.00006 3.11307 D39 -0.06827 0.00000 -0.00019 0.00028 0.00009 -0.06818 D40 2.87252 0.00001 0.01456 0.00466 0.01923 2.89174 D41 -1.34499 0.00002 0.01491 0.00474 0.01965 -1.32534 D42 0.78091 0.00002 0.01489 0.00486 0.01974 0.80066 D43 0.16123 -0.00001 -0.00189 -0.00020 -0.00208 0.15915 D44 -3.04120 -0.00003 -0.00193 -0.00017 -0.00210 -3.04330 D45 -1.08417 0.00003 -0.00248 0.00084 -0.00164 -1.08581 D46 1.10155 0.00002 -0.00209 0.00076 -0.00133 1.10022 D47 3.13949 0.00002 -0.00236 0.00079 -0.00157 3.13792 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.033082 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-3.391809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705427 0.493212 0.075023 2 6 0 -1.195006 1.749002 0.779053 3 6 0 -2.414140 2.152980 1.165880 4 6 0 -3.141395 0.961463 0.538163 5 6 0 -1.222762 -0.842627 0.573024 6 1 0 -1.583347 0.517233 -1.030472 7 1 0 -0.189957 2.084883 0.879503 8 1 0 -2.833002 2.960828 1.719249 9 8 0 -1.534029 -1.928716 0.135904 10 8 0 -0.317160 -0.685133 1.583397 11 6 0 0.208061 -1.902437 2.187538 12 1 0 1.071425 -1.532977 2.751076 13 1 0 -0.561291 -2.319464 2.846077 14 1 0 0.494743 -2.622320 1.414079 15 1 0 -3.795668 1.238125 -0.314141 16 6 0 -3.904393 0.108768 1.524073 17 8 0 -4.661997 -0.943534 1.054301 18 8 0 -3.978352 0.291190 2.713900 19 6 0 -4.584969 -1.362230 -0.326896 20 1 0 -4.908714 -0.560591 -0.992494 21 1 0 -3.570230 -1.719787 -0.554324 22 1 0 -5.295272 -2.201148 -0.348951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527480 0.000000 3 C 2.108809 1.341314 0.000000 4 C 1.579798 2.113452 1.530569 0.000000 5 C 1.505137 2.599954 3.277884 2.633840 0.000000 6 H 1.112475 2.223161 2.861791 2.255099 2.133176 7 H 2.340353 1.064438 2.243578 3.176409 3.119444 8 H 3.172386 2.243997 1.065026 2.342547 4.286371 9 O 2.428749 3.748891 4.300662 3.331452 1.211424 10 O 2.364524 2.709723 3.553384 3.432215 1.365934 11 C 3.723344 4.157575 4.936206 4.705446 2.403561 12 H 4.356329 4.449378 5.314912 5.372808 3.237868 13 H 4.110832 4.607234 5.124341 4.769475 2.790227 14 H 4.042321 4.729373 5.597026 5.179984 2.612375 15 H 2.252876 2.866969 2.221720 1.109521 3.425848 16 C 2.661390 3.253644 2.554987 1.510388 3.000132 17 O 3.429946 4.398356 3.828016 2.491514 3.474211 18 O 3.488649 3.689968 2.882601 2.425612 3.669083 19 C 3.449053 4.732308 4.392901 2.869109 3.519130 20 H 3.537109 4.718499 4.271410 2.789798 4.014552 21 H 2.961576 4.410451 4.392490 2.926863 2.747895 22 H 4.508472 5.804159 5.436365 3.927883 4.391008 6 7 8 9 10 6 H 0.000000 7 H 2.836735 0.000000 8 H 3.885069 2.908289 0.000000 9 O 2.710264 4.297493 5.301127 0.000000 10 O 3.143441 2.860880 4.431811 2.263295 0.000000 11 C 4.406759 4.215222 5.754885 2.691611 1.456939 12 H 5.054827 4.264127 6.041812 3.712697 2.002618 13 H 4.911118 4.837725 5.857636 2.905846 2.079663 14 H 4.488995 4.786684 6.506808 2.496144 2.107261 15 H 2.434580 3.891393 2.833568 3.917452 4.404497 16 C 3.475601 4.256470 3.052903 3.420085 3.674513 17 O 3.994772 5.403795 4.362501 3.405616 4.384555 18 O 4.450558 4.575400 3.070524 4.189125 3.954184 19 C 3.610697 5.714378 5.093616 3.137407 4.724603 20 H 3.495885 5.724471 4.905356 3.812289 5.266222 21 H 3.029634 5.287496 5.255549 2.160135 4.027757 22 H 4.651071 6.778156 6.081630 3.802138 5.551025 11 12 13 14 15 11 C 0.000000 12 H 1.095205 0.000000 13 H 1.095212 1.814759 0.000000 14 H 1.094831 1.818458 1.804868 0.000000 15 H 5.670218 6.384603 5.753661 6.024733 0.000000 16 C 4.625734 5.381415 4.338242 5.179126 2.160161 17 O 5.091285 6.008212 4.681819 5.435046 2.717130 18 O 4.755535 5.369285 4.302243 5.494239 3.177907 19 C 5.439424 6.441883 5.212873 5.515641 2.717536 20 H 6.172077 7.121932 6.060392 6.264158 2.221354 21 H 4.671900 5.701362 4.579962 4.605777 2.976197 22 H 6.067098 7.112767 5.712511 6.067120 3.752149 16 17 18 19 20 16 C 0.000000 17 O 1.379126 0.000000 18 O 1.206000 2.178574 0.000000 19 C 2.460306 1.445319 3.514005 0.000000 20 H 2.791023 2.096875 3.915158 1.091081 0.000000 21 H 2.788371 2.093370 3.859000 1.099666 1.824080 22 H 3.283059 1.987901 4.162582 1.099455 1.804163 21 22 21 H 0.000000 22 H 1.802680 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 0.344285 0.720577 -1.089229 2 6 0 0.646416 2.142763 -0.620936 3 6 0 -0.568850 2.335813 -0.087097 4 6 0 -1.084389 0.941707 -0.452241 5 6 0 1.180555 -0.400195 -0.532486 6 1 0 0.307160 0.610541 -2.195626 7 1 0 1.552987 2.691029 -0.723705 8 1 0 -1.081549 3.109844 0.434723 9 8 0 1.068015 -1.578491 -0.790363 10 8 0 2.154717 0.085381 0.292740 11 6 0 3.019445 -0.896621 0.933511 12 1 0 3.844329 -0.278851 1.304187 13 1 0 2.461197 -1.365503 1.750823 14 1 0 3.354938 -1.644591 0.207811 15 1 0 -1.893428 0.951127 -1.211454 16 6 0 -1.493293 0.099580 0.733041 17 8 0 -2.048381 -1.143464 0.512343 18 8 0 -1.445260 0.431468 1.891479 19 6 0 -2.065643 -1.730793 -0.808147 20 1 0 -2.649939 -1.117932 -1.496229 21 1 0 -1.036506 -1.898526 -1.157443 22 1 0 -2.563081 -2.693289 -0.621180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990549 0.8229268 0.6641698 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 433.8888851470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000131 -0.000116 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198551105680 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9950 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 0.000059526 0.000020782 -0.000049943 2 6 -0.000026097 0.000004417 0.000017858 3 6 0.000020895 -0.000028976 0.000002428 4 6 -0.000058041 0.000075140 -0.000060458 5 6 -0.000121586 -0.000133678 -0.000098149 6 1 -0.000021365 -0.000001679 0.000053165 7 1 -0.000000093 -0.000008929 -0.000006782 8 1 -0.000001258 -0.000005600 -0.000004739 9 8 0.000050165 0.000095719 0.000054004 10 8 0.000072243 -0.000009822 0.000054144 11 6 -0.000023573 0.000031366 -0.000020702 12 1 -0.000001559 -0.000009452 0.000003477 13 1 -0.000002886 -0.000002466 0.000009134 14 1 0.000015049 0.000010813 -0.000002518 15 1 0.000031679 -0.000025140 0.000038819 16 6 -0.000028864 -0.000022838 0.000009676 17 8 0.000062694 -0.000017544 0.000054480 18 8 0.000006353 0.000013853 -0.000002422 19 6 -0.000063467 -0.000004700 -0.000066690 20 1 0.000027300 -0.000017855 -0.000009408 21 1 0.000011967 0.000008663 0.000024237 22 1 -0.000009083 0.000027927 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133678 RMS 0.000041907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118192 RMS 0.000020551 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= -6.74D-07 DEPred=-3.39D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 3.42D-02 DXMaxT set to 4.65D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00034 0.00085 0.00363 0.00951 0.01126 Eigenvalues --- 0.01248 0.01847 0.02013 0.02457 0.03485 Eigenvalues --- 0.03765 0.04075 0.05302 0.05877 0.07033 Eigenvalues --- 0.07059 0.07657 0.09614 0.10149 0.10330 Eigenvalues --- 0.10889 0.11003 0.12758 0.15362 0.15917 Eigenvalues --- 0.15986 0.16006 0.16034 0.16097 0.16187 Eigenvalues --- 0.16963 0.20284 0.22911 0.24743 0.24938 Eigenvalues --- 0.25190 0.25284 0.25589 0.26731 0.30166 Eigenvalues --- 0.31684 0.32621 0.33591 0.33685 0.34072 Eigenvalues --- 0.34194 0.34213 0.34351 0.34625 0.35886 Eigenvalues --- 0.37779 0.37903 0.37993 0.39165 0.42600 Eigenvalues --- 0.51755 0.53077 0.56040 1.01502 1.06970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.67867853D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43416 -1.78755 -0.40105 1.21766 -0.46322 Iteration 1 RMS(Cart)= 0.00713714 RMS(Int)= 0.00007180 Iteration 2 RMS(Cart)= 0.00007375 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88652 -0.00001 0.00008 -0.00012 -0.00004 2.88648 R2 2.98539 0.00001 0.00005 -0.00010 -0.00005 2.98533 R3 2.84430 0.00001 0.00002 -0.00006 -0.00004 2.84426 R4 2.10227 -0.00006 -0.00006 -0.00003 -0.00009 2.10218 R5 2.53472 -0.00002 0.00004 -0.00010 -0.00006 2.53465 R6 2.01150 0.00000 0.00000 -0.00002 -0.00001 2.01148 R7 2.89236 -0.00002 0.00015 -0.00016 -0.00001 2.89235 R8 2.01261 -0.00001 -0.00001 -0.00001 -0.00002 2.01259 R9 2.09669 -0.00005 -0.00008 -0.00003 -0.00011 2.09658 R10 2.85422 0.00001 0.00015 -0.00011 0.00004 2.85426 R11 2.28926 -0.00012 -0.00011 -0.00001 -0.00012 2.28914 R12 2.58124 0.00007 0.00021 -0.00001 0.00020 2.58144 R13 2.75322 -0.00003 -0.00002 -0.00007 -0.00009 2.75312 R14 2.06964 0.00000 0.00000 0.00003 0.00004 2.06967 R15 2.06965 0.00001 0.00003 -0.00002 0.00001 2.06966 R16 2.06893 0.00000 -0.00012 -0.00004 -0.00016 2.06877 R17 2.60617 -0.00001 -0.00024 0.00005 -0.00019 2.60598 R18 2.27901 0.00000 0.00010 -0.00002 0.00008 2.27909 R19 2.73126 0.00004 0.00011 0.00005 0.00016 2.73142 R20 2.06184 -0.00002 -0.00006 0.00000 -0.00006 2.06179 R21 2.07807 0.00000 -0.00006 0.00005 -0.00001 2.07806 R22 2.07767 -0.00002 0.00000 -0.00001 -0.00001 2.07766 A1 1.49566 -0.00001 0.00003 -0.00002 0.00001 1.49567 A2 2.06009 -0.00001 -0.00003 -0.00006 -0.00009 2.06000 A3 1.98624 0.00001 -0.00007 0.00005 -0.00001 1.98623 A4 2.04603 0.00001 -0.00009 0.00007 -0.00002 2.04601 A5 1.96565 -0.00001 0.00004 -0.00004 -0.00001 1.96564 A6 1.88890 0.00000 0.00009 0.00000 0.00009 1.88899 A7 1.64769 0.00000 0.00000 0.00001 0.00000 1.64769 A8 2.23754 -0.00001 -0.00006 -0.00001 -0.00007 2.23747 A9 2.39786 0.00001 0.00006 0.00000 0.00007 2.39793 A10 1.65001 0.00001 0.00000 0.00000 0.00000 1.65001 A11 2.39759 0.00000 0.00008 0.00001 0.00009 2.39767 A12 2.23536 -0.00001 -0.00008 -0.00001 -0.00009 2.23527 A13 1.48979 -0.00001 -0.00003 0.00001 -0.00001 1.48978 A14 1.96569 0.00000 0.00000 0.00000 0.00000 1.96569 A15 2.07511 0.00000 0.00016 -0.00005 0.00011 2.07522 A16 1.98354 0.00001 0.00011 -0.00001 0.00010 1.98364 A17 1.99524 -0.00001 -0.00024 0.00003 -0.00021 1.99504 A18 1.92230 0.00000 -0.00001 0.00001 0.00000 1.92230 A19 2.20671 0.00005 0.00028 0.00002 0.00031 2.20702 A20 1.93373 -0.00004 -0.00015 0.00002 -0.00013 1.93360 A21 2.14198 -0.00001 -0.00013 -0.00004 -0.00017 2.14181 A22 2.03688 0.00000 -0.00030 -0.00012 -0.00042 2.03646 A23 1.78820 0.00001 -0.00047 -0.00008 -0.00055 1.78765 A24 1.89045 0.00001 0.00138 0.00029 0.00167 1.89212 A25 1.92925 -0.00001 -0.00089 -0.00024 -0.00114 1.92812 A26 1.95285 -0.00001 -0.00001 -0.00001 -0.00003 1.95282 A27 1.95941 -0.00001 0.00013 0.00003 0.00015 1.95956 A28 1.93731 0.00001 -0.00012 0.00002 -0.00010 1.93721 A29 2.07822 -0.00001 0.00033 -0.00004 0.00029 2.07851 A30 2.20134 -0.00001 -0.00038 0.00002 -0.00036 2.20098 A31 2.00181 0.00002 0.00004 0.00003 0.00007 2.00188 A32 2.11447 0.00000 -0.00007 0.00010 0.00003 2.11449 A33 1.93298 0.00004 -0.00007 0.00017 0.00010 1.93307 A34 1.91879 -0.00005 -0.00011 -0.00011 -0.00022 1.91857 A35 1.77806 0.00000 -0.00002 0.00002 -0.00001 1.77805 A36 1.96767 -0.00001 0.00019 -0.00009 0.00010 1.96777 A37 1.93551 0.00000 0.00010 -0.00005 0.00004 1.93555 A38 1.92187 0.00003 -0.00011 0.00009 -0.00002 1.92185 D1 -0.00654 0.00000 0.00007 0.00002 0.00009 -0.00645 D2 3.12202 0.00000 -0.00003 0.00008 0.00006 3.12207 D3 -2.07771 0.00000 0.00016 -0.00003 0.00012 -2.07758 D4 1.05085 0.00000 0.00006 0.00003 0.00009 1.05094 D5 1.96317 -0.00001 0.00012 -0.00003 0.00009 1.96325 D6 -1.19146 -0.00001 0.00002 0.00003 0.00005 -1.19141 D7 0.00573 0.00000 -0.00006 -0.00002 -0.00008 0.00566 D8 1.99040 0.00001 0.00005 -0.00003 0.00003 1.99043 D9 -2.00636 0.00001 0.00020 -0.00006 0.00015 -2.00622 D10 2.09015 -0.00001 -0.00009 -0.00009 -0.00018 2.08997 D11 -2.20836 0.00000 0.00002 -0.00010 -0.00008 -2.20844 D12 0.07806 0.00000 0.00017 -0.00013 0.00004 0.07810 D13 -1.98435 -0.00001 -0.00001 -0.00006 -0.00007 -1.98441 D14 0.00032 0.00000 0.00011 -0.00007 0.00004 0.00036 D15 2.28674 0.00000 0.00026 -0.00010 0.00016 2.28690 D16 3.13280 0.00000 -0.00013 0.00023 0.00010 3.13290 D17 -0.05027 -0.00001 -0.00015 0.00030 0.00016 -0.05011 D18 1.38269 0.00001 -0.00010 0.00026 0.00016 1.38285 D19 -1.80037 0.00000 -0.00011 0.00033 0.00022 -1.80016 D20 -0.86311 0.00001 -0.00016 0.00025 0.00009 -0.86302 D21 2.23701 0.00000 -0.00017 0.00032 0.00015 2.23716 D22 0.00675 0.00000 -0.00007 -0.00002 -0.00009 0.00666 D23 3.12526 0.00000 -0.00015 0.00006 -0.00009 3.12517 D24 -3.11971 0.00000 0.00004 -0.00009 -0.00005 -3.11976 D25 -0.00121 0.00000 -0.00003 -0.00001 -0.00004 -0.00125 D26 -0.00653 0.00000 0.00007 0.00002 0.00009 -0.00644 D27 -1.97341 0.00000 0.00007 0.00001 0.00008 -1.97333 D28 2.08246 0.00000 0.00020 -0.00003 0.00018 2.08263 D29 -3.12826 0.00000 0.00013 -0.00005 0.00008 -3.12818 D30 1.18805 0.00000 0.00013 -0.00006 0.00007 1.18812 D31 -1.03927 0.00000 0.00026 -0.00009 0.00017 -1.03910 D32 -1.49034 -0.00001 0.00059 0.00058 0.00117 -1.48917 D33 1.71971 0.00000 0.00073 0.00041 0.00114 1.72086 D34 3.07351 0.00000 0.00068 0.00057 0.00125 3.07476 D35 0.00038 0.00001 0.00082 0.00040 0.00122 0.00160 D36 0.81525 -0.00001 0.00074 0.00055 0.00129 0.81654 D37 -2.25788 0.00000 0.00088 0.00038 0.00126 -2.25662 D38 3.11307 0.00001 0.00019 0.00037 0.00056 3.11363 D39 -0.06818 0.00001 0.00019 0.00044 0.00063 -0.06755 D40 2.89174 0.00001 0.01698 0.00399 0.02097 2.91271 D41 -1.32534 0.00001 0.01732 0.00406 0.02139 -1.30396 D42 0.80066 0.00002 0.01751 0.00412 0.02163 0.82229 D43 0.15915 0.00001 -0.00167 -0.00024 -0.00191 0.15723 D44 -3.04330 0.00000 -0.00182 -0.00009 -0.00191 -3.04521 D45 -1.08581 0.00004 0.00098 0.00146 0.00244 -1.08337 D46 1.10022 0.00002 0.00109 0.00138 0.00248 1.10270 D47 3.13792 0.00002 0.00091 0.00144 0.00235 3.14027 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.037399 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-1.883007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705557 0.492733 0.074326 2 6 0 -1.194329 1.748581 0.777623 3 6 0 -2.413085 2.153122 1.164939 4 6 0 -3.141110 0.961713 0.537921 5 6 0 -1.223158 -0.843023 0.572748 6 1 0 -1.583972 0.516286 -1.031184 7 1 0 -0.189089 2.084066 0.877405 8 1 0 -2.831442 2.961244 1.718272 9 8 0 -1.534682 -1.929312 0.136485 10 8 0 -0.317171 -0.685185 1.582866 11 6 0 0.208142 -1.902590 2.186603 12 1 0 1.058372 -1.529603 2.767556 13 1 0 -0.567766 -2.332908 2.828701 14 1 0 0.514534 -2.612808 1.411887 15 1 0 -3.795637 1.238256 -0.314150 16 6 0 -3.904055 0.109898 1.524662 17 8 0 -4.661255 -0.943211 1.056350 18 8 0 -3.978070 0.294017 2.714269 19 6 0 -4.585798 -1.362353 -0.324887 20 1 0 -4.908891 -0.560504 -0.990499 21 1 0 -3.571664 -1.721349 -0.552722 22 1 0 -5.297203 -2.200350 -0.346208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527460 0.000000 3 C 2.108773 1.341281 0.000000 4 C 1.579771 2.113427 1.530564 0.000000 5 C 1.505117 2.599850 3.277728 2.633785 0.000000 6 H 1.112425 2.223096 2.861751 2.255033 2.133192 7 H 2.340288 1.064432 2.243570 3.176374 3.119289 8 H 3.172337 2.243994 1.065017 2.342487 4.286169 9 O 2.428861 3.748839 4.300649 3.331635 1.211361 10 O 2.364487 2.709435 3.552957 3.432028 1.366039 11 C 3.723108 4.157307 4.935933 4.705303 2.403296 12 H 4.356907 4.447583 5.308660 5.367828 3.239438 13 H 4.106751 4.610646 5.128136 4.767002 2.781838 14 H 4.045029 4.726968 5.598752 5.186979 2.618371 15 H 2.252810 2.866915 2.221741 1.109462 3.425778 16 C 2.661471 3.253607 2.554829 1.510408 3.000234 17 O 3.429645 4.398069 3.827968 2.491656 3.473387 18 O 3.488997 3.689927 2.881990 2.425450 3.669947 19 C 3.449131 4.732388 4.393043 2.869293 3.518920 20 H 3.536172 4.717637 4.270682 2.788954 4.013500 21 H 2.962720 4.411571 4.393653 2.928088 2.748385 22 H 4.508821 5.804362 5.436397 3.927984 4.391429 6 7 8 9 10 6 H 0.000000 7 H 2.836608 0.000000 8 H 3.885036 2.908355 0.000000 9 O 2.710504 4.297300 5.301054 0.000000 10 O 3.143497 2.860564 4.431291 2.263229 0.000000 11 C 4.406448 4.214881 5.754588 2.690935 1.456890 12 H 5.059454 4.264673 6.033188 3.715674 2.002162 13 H 4.904008 4.843616 5.863901 2.888918 2.080841 14 H 4.490385 4.779266 6.508416 2.508606 2.106347 15 H 2.434510 3.891322 2.833567 3.917713 4.404318 16 C 3.475670 4.256436 3.052566 3.420430 3.674409 17 O 3.994697 5.403397 4.362468 3.404998 4.383477 18 O 4.450789 4.575447 3.069342 4.190264 3.954882 19 C 3.610969 5.714399 5.093698 3.137454 4.724326 20 H 3.495171 5.723578 4.904686 3.811694 5.265135 21 H 3.030983 5.288503 5.256617 2.160452 4.028163 22 H 4.651600 6.778368 6.081456 3.803027 5.551375 11 12 13 14 15 11 C 0.000000 12 H 1.095225 0.000000 13 H 1.095216 1.814762 0.000000 14 H 1.094746 1.818497 1.804738 0.000000 15 H 5.670002 6.381172 5.748902 6.032203 0.000000 16 C 4.625844 5.372004 4.335740 5.191317 2.160133 17 O 5.090080 5.998852 4.672167 5.450023 2.717787 18 O 4.756878 5.356695 4.306275 5.507206 3.177450 19 C 5.438869 6.437999 5.199200 5.531130 2.718021 20 H 6.170834 7.118312 6.047568 6.276698 2.220883 21 H 4.671583 5.700724 4.564147 4.620758 2.977640 22 H 6.067340 7.109062 5.697824 6.085828 3.752297 16 17 18 19 20 16 C 0.000000 17 O 1.379024 0.000000 18 O 1.206044 2.178571 0.000000 19 C 2.460310 1.445403 3.514166 0.000000 20 H 2.790192 2.096993 3.914325 1.091050 0.000000 21 H 2.789170 2.093279 3.860064 1.099660 1.824111 22 H 3.283026 1.987962 4.162751 1.099450 1.804159 21 22 21 H 0.000000 22 H 1.802657 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 0.344357 0.720449 -1.089363 2 6 0 0.646202 2.142684 -0.621096 3 6 0 -0.569143 2.335580 -0.087468 4 6 0 -1.084474 0.941438 -0.452745 5 6 0 1.180657 -0.400087 -0.532245 6 1 0 0.307511 0.610357 -2.195713 7 1 0 1.552745 2.691003 -0.723760 8 1 0 -1.082084 3.109481 0.434289 9 8 0 1.068749 -1.578442 -0.789831 10 8 0 2.154393 0.085957 0.293383 11 6 0 3.019315 -0.896058 0.933763 12 1 0 3.832569 -0.274890 1.324000 13 1 0 2.455345 -1.382175 1.736960 14 1 0 3.372206 -1.630245 0.202390 15 1 0 -1.893293 0.950681 -1.212108 16 6 0 -1.493642 0.099535 0.732630 17 8 0 -2.047232 -1.144165 0.512504 18 8 0 -1.446868 0.432503 1.890856 19 6 0 -2.064909 -1.731647 -0.808004 20 1 0 -2.648555 -1.118415 -1.496258 21 1 0 -1.035813 -1.900288 -1.156965 22 1 0 -2.563149 -2.693708 -0.620960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990456 0.8230236 0.6641676 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 433.8931235082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000165 -0.000145 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198551795335 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9950 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 0.000042345 0.000000933 -0.000051463 2 6 0.000015980 0.000003692 0.000016794 3 6 -0.000012157 0.000000528 0.000001115 4 6 -0.000068468 0.000051529 -0.000041782 5 6 -0.000053263 -0.000081622 -0.000060640 6 1 -0.000017100 -0.000007383 0.000029816 7 1 0.000003554 -0.000003367 -0.000002880 8 1 0.000000551 0.000001972 0.000000122 9 8 0.000022044 0.000051882 0.000030720 10 8 0.000034760 -0.000011404 0.000040035 11 6 -0.000017259 0.000016016 -0.000021216 12 1 0.000004458 -0.000008623 0.000005642 13 1 0.000000269 0.000000648 0.000009853 14 1 0.000013265 0.000007272 0.000000038 15 1 0.000016442 -0.000016049 0.000019875 16 6 -0.000004068 0.000035857 0.000070931 17 8 0.000031057 -0.000042933 -0.000002138 18 8 0.000004187 -0.000020379 -0.000037031 19 6 -0.000052784 -0.000012024 -0.000014765 20 1 0.000026109 -0.000013692 -0.000015578 21 1 0.000021462 0.000017246 0.000020209 22 1 -0.000011384 0.000029899 0.000002343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081622 RMS 0.000029006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063258 RMS 0.000016171 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= -6.90D-07 DEPred=-1.88D-07 R= 3.66D+00 Trust test= 3.66D+00 RLast= 3.75D-02 DXMaxT set to 4.65D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00027 0.00082 0.00299 0.00905 0.01076 Eigenvalues --- 0.01161 0.01847 0.02041 0.02448 0.03491 Eigenvalues --- 0.03766 0.03994 0.05485 0.05889 0.07012 Eigenvalues --- 0.07124 0.07617 0.09605 0.10129 0.10309 Eigenvalues --- 0.10888 0.11016 0.12657 0.15359 0.15613 Eigenvalues --- 0.15981 0.16011 0.16044 0.16089 0.16126 Eigenvalues --- 0.16279 0.20272 0.23225 0.24829 0.25018 Eigenvalues --- 0.25167 0.25259 0.25910 0.26762 0.30170 Eigenvalues --- 0.31744 0.32624 0.33539 0.33696 0.33924 Eigenvalues --- 0.34197 0.34199 0.34389 0.34752 0.35966 Eigenvalues --- 0.37629 0.37899 0.38027 0.38155 0.43052 Eigenvalues --- 0.51752 0.52086 0.56184 1.01443 1.02704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.71249295D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41887 -1.35427 -1.44285 1.95054 -0.57230 Iteration 1 RMS(Cart)= 0.00677702 RMS(Int)= 0.00005954 Iteration 2 RMS(Cart)= 0.00006109 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 2.88648 0.00001 -0.00002 0.00006 0.00004 2.88652 R2 2.98533 0.00003 0.00020 0.00002 0.00021 2.98555 R3 2.84426 0.00003 0.00012 -0.00008 0.00005 2.84431 R4 2.10218 -0.00003 -0.00025 0.00005 -0.00020 2.10198 R5 2.53465 0.00002 -0.00005 0.00007 0.00001 2.53467 R6 2.01148 0.00000 -0.00002 0.00002 0.00000 2.01149 R7 2.89235 0.00000 -0.00009 0.00009 0.00000 2.89235 R8 2.01259 0.00000 -0.00002 0.00002 0.00000 2.01259 R9 2.09658 -0.00003 -0.00027 0.00009 -0.00018 2.09640 R10 2.85426 0.00001 0.00003 0.00009 0.00011 2.85437 R11 2.28914 -0.00006 -0.00021 0.00004 -0.00017 2.28897 R12 2.58144 0.00005 0.00032 -0.00002 0.00031 2.58175 R13 2.75312 -0.00001 -0.00023 0.00010 -0.00013 2.75300 R14 2.06967 0.00000 0.00006 0.00002 0.00007 2.06975 R15 2.06966 0.00001 0.00002 0.00000 0.00002 2.06968 R16 2.06877 0.00000 -0.00015 0.00000 -0.00015 2.06862 R17 2.60598 0.00001 -0.00013 0.00006 -0.00006 2.60591 R18 2.27909 -0.00004 -0.00001 -0.00001 -0.00002 2.27908 R19 2.73142 0.00000 0.00018 -0.00007 0.00011 2.73153 R20 2.06179 -0.00001 -0.00009 0.00001 -0.00008 2.06170 R21 2.07806 0.00001 0.00001 0.00007 0.00008 2.07814 R22 2.07766 -0.00002 -0.00008 -0.00002 -0.00010 2.07756 A1 1.49567 -0.00001 -0.00008 0.00003 -0.00005 1.49562 A2 2.06000 0.00000 -0.00025 0.00001 -0.00024 2.05976 A3 1.98623 0.00001 0.00027 -0.00005 0.00022 1.98645 A4 2.04601 0.00001 0.00006 0.00011 0.00016 2.04617 A5 1.96564 -0.00001 -0.00017 0.00002 -0.00015 1.96549 A6 1.88899 0.00000 0.00013 -0.00009 0.00004 1.88903 A7 1.64769 0.00000 0.00005 -0.00002 0.00003 1.64772 A8 2.23747 -0.00001 -0.00015 0.00003 -0.00013 2.23734 A9 2.39793 0.00000 0.00010 -0.00001 0.00009 2.39802 A10 1.65001 0.00000 0.00004 0.00000 0.00004 1.65005 A11 2.39767 0.00000 0.00007 -0.00004 0.00003 2.39770 A12 2.23527 0.00000 -0.00011 0.00004 -0.00006 2.23521 A13 1.48978 0.00000 -0.00001 -0.00001 -0.00002 1.48975 A14 1.96569 0.00000 0.00003 -0.00003 -0.00001 1.96569 A15 2.07522 -0.00001 -0.00017 0.00000 -0.00016 2.07506 A16 1.98364 0.00001 0.00026 -0.00005 0.00021 1.98384 A17 1.99504 0.00000 -0.00012 0.00012 0.00000 1.99504 A18 1.92230 0.00000 0.00002 -0.00002 0.00000 1.92229 A19 2.20702 0.00002 0.00041 0.00000 0.00041 2.20742 A20 1.93360 -0.00001 -0.00022 0.00002 -0.00020 1.93339 A21 2.14181 -0.00001 -0.00019 -0.00002 -0.00020 2.14160 A22 2.03646 0.00001 -0.00039 0.00008 -0.00031 2.03615 A23 1.78765 0.00001 -0.00030 -0.00006 -0.00036 1.78729 A24 1.89212 0.00000 0.00136 0.00019 0.00155 1.89367 A25 1.92812 0.00000 -0.00091 -0.00006 -0.00098 1.92714 A26 1.95282 -0.00001 -0.00015 -0.00002 -0.00017 1.95265 A27 1.95956 -0.00001 -0.00007 0.00001 -0.00006 1.95950 A28 1.93721 0.00001 0.00008 -0.00005 0.00003 1.93724 A29 2.07851 -0.00004 0.00001 -0.00007 -0.00006 2.07845 A30 2.20098 0.00003 -0.00015 0.00012 -0.00002 2.20096 A31 2.00188 0.00001 0.00014 -0.00006 0.00008 2.00196 A32 2.11449 -0.00002 -0.00007 0.00003 -0.00004 2.11445 A33 1.93307 0.00004 0.00045 0.00015 0.00061 1.93368 A34 1.91857 -0.00005 -0.00069 -0.00014 -0.00084 1.91773 A35 1.77805 0.00000 -0.00004 0.00003 -0.00001 1.77804 A36 1.96777 -0.00001 -0.00012 -0.00010 -0.00023 1.96754 A37 1.93555 0.00000 0.00003 -0.00002 0.00001 1.93556 A38 1.92185 0.00003 0.00038 0.00010 0.00048 1.92233 D1 -0.00645 0.00000 0.00005 0.00001 0.00006 -0.00640 D2 3.12207 0.00000 0.00006 -0.00003 0.00003 3.12210 D3 -2.07758 -0.00001 0.00008 -0.00014 -0.00006 -2.07764 D4 1.05094 0.00000 0.00009 -0.00017 -0.00008 1.05086 D5 1.96325 -0.00001 -0.00014 0.00004 -0.00011 1.96315 D6 -1.19141 -0.00001 -0.00013 0.00000 -0.00013 -1.19154 D7 0.00566 0.00000 -0.00004 -0.00001 -0.00005 0.00561 D8 1.99043 0.00001 0.00024 -0.00007 0.00017 1.99060 D9 -2.00622 0.00000 0.00013 -0.00014 -0.00001 -2.00623 D10 2.08997 0.00000 -0.00036 0.00005 -0.00032 2.08966 D11 -2.20844 0.00000 -0.00008 -0.00002 -0.00010 -2.20854 D12 0.07810 0.00000 -0.00019 -0.00009 -0.00028 0.07782 D13 -1.98441 -0.00001 -0.00029 0.00003 -0.00025 -1.98467 D14 0.00036 0.00000 -0.00001 -0.00003 -0.00004 0.00032 D15 2.28690 -0.00001 -0.00012 -0.00010 -0.00022 2.28668 D16 3.13290 0.00000 0.00101 -0.00089 0.00013 3.13303 D17 -0.05011 0.00000 0.00101 -0.00084 0.00017 -0.04993 D18 1.38285 0.00000 0.00123 -0.00100 0.00023 1.38308 D19 -1.80016 0.00000 0.00123 -0.00096 0.00028 -1.79988 D20 -0.86302 0.00001 0.00130 -0.00104 0.00027 -0.86275 D21 2.23716 0.00000 0.00130 -0.00099 0.00032 2.23748 D22 0.00666 0.00000 -0.00005 -0.00001 -0.00006 0.00660 D23 3.12517 0.00000 -0.00009 0.00003 -0.00006 3.12511 D24 -3.11976 0.00000 -0.00006 0.00004 -0.00002 -3.11979 D25 -0.00125 0.00000 -0.00010 0.00007 -0.00002 -0.00128 D26 -0.00644 0.00000 0.00005 0.00001 0.00006 -0.00639 D27 -1.97333 0.00000 0.00000 0.00005 0.00005 -1.97328 D28 2.08263 -0.00001 -0.00016 0.00002 -0.00014 2.08250 D29 -3.12818 0.00000 0.00008 -0.00002 0.00005 -3.12812 D30 1.18812 0.00000 0.00003 0.00002 0.00005 1.18817 D31 -1.03910 -0.00001 -0.00013 -0.00001 -0.00014 -1.03924 D32 -1.48917 0.00001 0.00099 -0.00026 0.00072 -1.48845 D33 1.72086 0.00000 0.00082 -0.00016 0.00066 1.72152 D34 3.07476 0.00001 0.00116 -0.00032 0.00084 3.07560 D35 0.00160 0.00001 0.00100 -0.00022 0.00078 0.00238 D36 0.81654 0.00000 0.00088 -0.00034 0.00055 0.81709 D37 -2.25662 0.00000 0.00072 -0.00023 0.00049 -2.25613 D38 3.11363 0.00001 0.00124 0.00004 0.00128 3.11491 D39 -0.06755 0.00001 0.00126 0.00008 0.00134 -0.06621 D40 2.91271 0.00000 0.01663 0.00215 0.01877 2.93149 D41 -1.30396 0.00000 0.01689 0.00218 0.01906 -1.28489 D42 0.82229 0.00001 0.01730 0.00220 0.01950 0.84179 D43 0.15723 0.00002 -0.00069 0.00049 -0.00020 0.15703 D44 -3.04521 0.00002 -0.00056 0.00041 -0.00015 -3.04536 D45 -1.08337 0.00003 0.00551 0.00085 0.00636 -1.07701 D46 1.10270 0.00001 0.00518 0.00072 0.00590 1.10860 D47 3.14027 0.00002 0.00530 0.00079 0.00609 -3.13683 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.035546 0.001800 NO RMS Displacement 0.006778 0.001200 NO Predicted change in Energy=-6.971649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706231 0.492060 0.073784 2 6 0 -1.194034 1.747972 0.776311 3 6 0 -2.412389 2.153300 1.164092 4 6 0 -3.141407 0.962064 0.537896 5 6 0 -1.223962 -0.843574 0.572732 6 1 0 -1.585402 0.514915 -1.031719 7 1 0 -0.188534 2.082893 0.875398 8 1 0 -2.830067 2.961837 1.717336 9 8 0 -1.535645 -1.930154 0.137557 10 8 0 -0.317464 -0.685134 1.582516 11 6 0 0.208910 -1.902396 2.185458 12 1 0 1.047019 -1.526159 2.781799 13 1 0 -0.572016 -2.345245 2.812806 14 1 0 0.533344 -2.603354 1.409765 15 1 0 -3.796184 1.238404 -0.313923 16 6 0 -3.904194 0.110898 1.525410 17 8 0 -4.661378 -0.942543 1.057919 18 8 0 -3.977972 0.295866 2.714891 19 6 0 -4.586205 -1.362438 -0.323166 20 1 0 -4.903336 -0.559245 -0.989954 21 1 0 -3.573434 -1.726907 -0.548575 22 1 0 -5.302302 -2.196339 -0.345369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527483 0.000000 3 C 2.108827 1.341288 0.000000 4 C 1.579884 2.113469 1.530565 0.000000 5 C 1.505141 2.599702 3.277700 2.634034 0.000000 6 H 1.112321 2.223189 2.861782 2.254946 2.133165 7 H 2.340243 1.064434 2.243620 3.176416 3.118963 8 H 3.172392 2.244014 1.065019 2.342456 4.286122 9 O 2.429051 3.748776 4.300820 3.332217 1.211272 10 O 2.364473 2.708938 3.552534 3.432076 1.366201 11 C 3.722949 4.156817 4.935895 4.705764 2.403146 12 H 4.357400 4.445698 5.303103 5.363699 3.240873 13 H 4.103533 4.613961 5.132458 4.766054 2.774523 14 H 4.047484 4.724313 5.600308 5.193857 2.624038 15 H 2.252832 2.866960 2.221813 1.109366 3.425947 16 C 2.661494 3.253633 2.554885 1.510468 3.000376 17 O 3.429213 4.397800 3.827984 2.491639 3.472899 18 O 3.489233 3.690124 2.882028 2.425484 3.670386 19 C 3.448330 4.731841 4.392928 2.869177 3.518029 20 H 3.529627 4.711885 4.266454 2.784439 4.007570 21 H 2.966074 4.414935 4.397415 2.932172 2.749114 22 H 4.509424 5.804620 5.435938 3.927484 4.393829 6 7 8 9 10 6 H 0.000000 7 H 2.836704 0.000000 8 H 3.885089 2.908453 0.000000 9 O 2.710728 4.296937 5.301208 0.000000 10 O 3.143566 2.859827 4.430773 2.263171 0.000000 11 C 4.406038 4.213875 5.754587 2.690379 1.456823 12 H 5.063451 4.264529 6.025528 3.718250 2.001853 13 H 4.897737 4.848609 5.870601 2.873645 2.081917 14 H 4.491495 4.771537 6.509876 2.520402 2.105536 15 H 2.434384 3.891373 2.833657 3.918372 4.404313 16 C 3.475476 4.256455 3.052612 3.420827 3.674447 17 O 3.994045 5.403046 4.362649 3.404798 4.383041 18 O 4.450782 4.575701 3.069235 4.190797 3.955244 19 C 3.609892 5.713700 5.093821 3.136954 4.723612 20 H 3.487729 5.717498 4.901620 3.806838 5.259626 21 H 3.035040 5.291486 5.260349 2.159785 4.028422 22 H 4.651593 6.778843 6.080581 3.806807 5.554195 11 12 13 14 15 11 C 0.000000 12 H 1.095264 0.000000 13 H 1.095229 1.814701 0.000000 14 H 1.094669 1.818430 1.804706 0.000000 15 H 5.670300 6.378316 5.745801 6.039455 0.000000 16 C 4.626731 5.364045 4.335139 5.203103 2.160112 17 O 5.090419 5.991508 4.665842 5.465092 2.717910 18 O 4.758427 5.345539 4.311100 5.519130 3.177285 19 C 5.438554 6.434347 5.187864 5.545511 2.718197 20 H 6.166227 7.111102 6.034161 6.284466 2.216832 21 H 4.670317 5.699147 4.548597 4.633452 2.982910 22 H 6.071650 7.109303 5.689626 6.107448 3.750578 16 17 18 19 20 16 C 0.000000 17 O 1.378990 0.000000 18 O 1.206035 2.178590 0.000000 19 C 2.460303 1.445461 3.514215 0.000000 20 H 2.788267 2.097437 3.913232 1.091007 0.000000 21 H 2.790760 2.092766 3.860760 1.099705 1.823976 22 H 3.282965 1.987965 4.162946 1.099399 1.804089 21 22 21 H 0.000000 22 H 1.802953 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 0.344093 0.720024 -1.089441 2 6 0 0.645858 2.142387 -0.621439 3 6 0 -0.569561 2.335424 -0.088009 4 6 0 -1.084943 0.941247 -0.453084 5 6 0 1.180580 -0.400150 -0.531811 6 1 0 0.307251 0.609481 -2.195642 7 1 0 1.552474 2.690584 -0.724139 8 1 0 -1.082567 3.109423 0.433543 9 8 0 1.069412 -1.578625 -0.788750 10 8 0 2.154007 0.086699 0.293976 11 6 0 3.019977 -0.894888 0.933441 12 1 0 3.822384 -0.270664 1.340984 13 1 0 2.451902 -1.396841 1.723921 14 1 0 3.388720 -1.616056 0.197067 15 1 0 -1.893571 0.950167 -1.212514 16 6 0 -1.494161 0.099493 0.732456 17 8 0 -2.046855 -1.144590 0.512459 18 8 0 -1.448073 0.432917 1.890569 19 6 0 -2.063713 -1.732370 -0.807991 20 1 0 -2.642041 -1.116789 -1.498566 21 1 0 -1.034114 -1.905630 -1.153328 22 1 0 -2.567161 -2.691879 -0.622082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991828 0.8230268 0.6641332 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 433.8960521521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000134 -0.000160 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198552331119 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9950 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 -0.000014602 -0.000001222 0.000009278 2 6 -0.000002819 -0.000001620 0.000000524 3 6 -0.000010288 -0.000008691 -0.000014225 4 6 0.000004058 -0.000005197 0.000018416 5 6 0.000029546 0.000019984 0.000024542 6 1 -0.000000004 -0.000001285 -0.000009266 7 1 -0.000000638 0.000001979 0.000002004 8 1 0.000003934 0.000002673 -0.000000115 9 8 -0.000009167 -0.000018863 -0.000007798 10 8 -0.000009918 -0.000010014 -0.000010713 11 6 -0.000003207 -0.000005074 -0.000001761 12 1 0.000000428 0.000002928 0.000000513 13 1 0.000000553 0.000002457 -0.000001618 14 1 -0.000001487 0.000004466 -0.000000693 15 1 -0.000005170 0.000004467 -0.000006953 16 6 0.000028561 0.000065090 0.000050108 17 8 -0.000002210 -0.000037615 -0.000033830 18 8 0.000000015 -0.000020781 -0.000029524 19 6 -0.000028397 -0.000006374 0.000030945 20 1 0.000010055 -0.000003617 -0.000015464 21 1 0.000016853 0.000005928 -0.000001134 22 1 -0.000006097 0.000010379 -0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065090 RMS 0.000016572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036990 RMS 0.000008958 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.36D-07 DEPred=-6.97D-08 R= 7.69D+00 Trust test= 7.69D+00 RLast= 3.49D-02 DXMaxT set to 4.65D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00027 0.00083 0.00267 0.00765 0.01005 Eigenvalues --- 0.01143 0.01833 0.01906 0.02393 0.03491 Eigenvalues --- 0.03769 0.03940 0.05434 0.05865 0.06975 Eigenvalues --- 0.07099 0.07577 0.09491 0.09973 0.10219 Eigenvalues --- 0.10890 0.11029 0.12680 0.14755 0.15363 Eigenvalues --- 0.15974 0.15996 0.16046 0.16072 0.16114 Eigenvalues --- 0.16241 0.20269 0.23819 0.24308 0.24985 Eigenvalues --- 0.25062 0.25315 0.25555 0.26735 0.30186 Eigenvalues --- 0.31727 0.32618 0.33375 0.33690 0.33775 Eigenvalues --- 0.34183 0.34202 0.34344 0.34683 0.35002 Eigenvalues --- 0.37575 0.37901 0.38009 0.38048 0.43391 Eigenvalues --- 0.51718 0.52306 0.55648 1.00344 1.02652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.57157696D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49459 -0.65808 -0.28553 0.83910 -0.39009 Iteration 1 RMS(Cart)= 0.00148832 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000232 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 2.88652 0.00000 0.00000 0.00001 0.00001 2.88653 R2 2.98555 -0.00001 0.00006 -0.00005 0.00001 2.98556 R3 2.84431 0.00001 -0.00001 0.00004 0.00004 2.84434 R4 2.10198 0.00001 -0.00005 0.00005 0.00000 2.10198 R5 2.53467 0.00000 0.00001 -0.00001 -0.00001 2.53466 R6 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 R7 2.89235 -0.00001 -0.00002 -0.00005 -0.00007 2.89228 R8 2.01259 0.00000 0.00001 0.00000 0.00000 2.01260 R9 2.09640 0.00001 -0.00003 0.00004 0.00001 2.09641 R10 2.85437 -0.00002 0.00003 -0.00009 -0.00006 2.85431 R11 2.28897 0.00002 -0.00003 0.00003 0.00000 2.28897 R12 2.58175 -0.00002 0.00005 -0.00005 0.00000 2.58174 R13 2.75300 -0.00001 -0.00002 -0.00004 -0.00005 2.75294 R14 2.06975 0.00000 0.00003 -0.00001 0.00002 2.06977 R15 2.06968 0.00000 0.00000 -0.00001 0.00000 2.06968 R16 2.06862 0.00000 -0.00002 -0.00001 -0.00004 2.06859 R17 2.60591 0.00004 0.00007 0.00003 0.00010 2.60601 R18 2.27908 -0.00003 -0.00003 -0.00002 -0.00005 2.27902 R19 2.73153 -0.00001 0.00002 -0.00005 -0.00003 2.73150 R20 2.06170 0.00000 -0.00001 0.00001 0.00000 2.06170 R21 2.07814 0.00001 0.00005 0.00003 0.00008 2.07822 R22 2.07756 0.00000 -0.00003 0.00000 -0.00004 2.07752 A1 1.49562 0.00000 -0.00002 -0.00002 -0.00003 1.49559 A2 2.05976 0.00000 -0.00008 0.00003 -0.00005 2.05971 A3 1.98645 0.00000 0.00009 -0.00004 0.00005 1.98650 A4 2.04617 0.00000 0.00009 0.00000 0.00009 2.04626 A5 1.96549 0.00000 -0.00006 0.00002 -0.00004 1.96545 A6 1.88903 0.00000 -0.00002 0.00001 -0.00001 1.88902 A7 1.64772 0.00000 0.00001 0.00000 0.00001 1.64773 A8 2.23734 0.00000 -0.00002 0.00002 0.00000 2.23734 A9 2.39802 0.00000 0.00002 -0.00002 -0.00001 2.39802 A10 1.65005 0.00000 0.00001 -0.00001 0.00000 1.65005 A11 2.39770 0.00000 -0.00002 -0.00002 -0.00004 2.39766 A12 2.23521 0.00000 0.00001 0.00003 0.00004 2.23524 A13 1.48975 0.00000 -0.00001 0.00003 0.00002 1.48978 A14 1.96569 0.00000 -0.00001 0.00002 0.00001 1.96569 A15 2.07506 -0.00001 -0.00011 0.00000 -0.00011 2.07495 A16 1.98384 0.00000 0.00003 -0.00005 -0.00002 1.98383 A17 1.99504 0.00000 0.00009 0.00004 0.00013 1.99517 A18 1.92229 0.00000 0.00001 -0.00002 -0.00001 1.92228 A19 2.20742 -0.00001 0.00006 -0.00001 0.00005 2.20747 A20 1.93339 0.00001 -0.00002 0.00003 0.00001 1.93340 A21 2.14160 0.00000 -0.00004 -0.00002 -0.00006 2.14155 A22 2.03615 -0.00001 -0.00002 -0.00006 -0.00008 2.03607 A23 1.78729 0.00000 -0.00003 -0.00006 -0.00009 1.78720 A24 1.89367 0.00000 0.00026 0.00000 0.00026 1.89393 A25 1.92714 -0.00001 -0.00014 -0.00008 -0.00022 1.92692 A26 1.95265 0.00000 -0.00007 0.00005 -0.00001 1.95263 A27 1.95950 0.00000 -0.00005 0.00006 0.00001 1.95951 A28 1.93724 0.00000 0.00003 0.00001 0.00004 1.93728 A29 2.07845 -0.00003 -0.00011 -0.00005 -0.00017 2.07829 A30 2.20096 0.00003 0.00011 0.00006 0.00017 2.20113 A31 2.00196 0.00000 0.00001 -0.00001 0.00000 2.00196 A32 2.11445 0.00000 0.00004 0.00000 0.00005 2.11450 A33 1.93368 0.00002 0.00025 0.00007 0.00033 1.93401 A34 1.91773 -0.00001 -0.00027 -0.00004 -0.00030 1.91742 A35 1.77804 0.00000 0.00001 0.00003 0.00004 1.77808 A36 1.96754 -0.00001 -0.00015 -0.00007 -0.00022 1.96732 A37 1.93556 -0.00001 -0.00003 -0.00001 -0.00005 1.93551 A38 1.92233 0.00001 0.00020 0.00003 0.00023 1.92256 D1 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D2 3.12210 0.00000 0.00001 -0.00002 0.00000 3.12210 D3 -2.07764 0.00000 -0.00008 0.00001 -0.00007 -2.07771 D4 1.05086 0.00000 -0.00007 -0.00001 -0.00008 1.05078 D5 1.96315 0.00000 -0.00006 0.00001 -0.00006 1.96309 D6 -1.19154 0.00000 -0.00005 -0.00001 -0.00006 -1.19160 D7 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D8 1.99060 0.00000 0.00003 -0.00004 -0.00001 1.99058 D9 -2.00623 -0.00001 -0.00008 -0.00006 -0.00014 -2.00637 D10 2.08966 0.00000 -0.00008 0.00002 -0.00006 2.08960 D11 -2.20854 0.00000 -0.00005 -0.00002 -0.00007 -2.20861 D12 0.07782 0.00000 -0.00016 -0.00004 -0.00020 0.07762 D13 -1.98467 0.00000 -0.00009 0.00005 -0.00004 -1.98471 D14 0.00032 0.00000 -0.00006 0.00001 -0.00005 0.00027 D15 2.28668 0.00000 -0.00017 -0.00001 -0.00018 2.28650 D16 3.13303 0.00000 0.00001 0.00003 0.00004 3.13307 D17 -0.04993 0.00000 0.00005 0.00003 0.00008 -0.04986 D18 1.38308 0.00000 0.00002 0.00004 0.00006 1.38314 D19 -1.79988 0.00000 0.00006 0.00004 0.00009 -1.79979 D20 -0.86275 0.00000 0.00006 0.00000 0.00006 -0.86269 D21 2.23748 0.00000 0.00009 0.00000 0.00009 2.23757 D22 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D23 3.12511 0.00000 0.00002 0.00000 0.00002 3.12514 D24 -3.11979 0.00000 -0.00002 0.00002 0.00001 -3.11978 D25 -0.00128 0.00000 0.00001 0.00002 0.00003 -0.00125 D26 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D27 -1.97328 0.00000 0.00001 -0.00002 -0.00001 -1.97329 D28 2.08250 -0.00001 -0.00011 0.00002 -0.00009 2.08241 D29 -3.12812 0.00000 -0.00002 0.00000 -0.00002 -3.12814 D30 1.18817 0.00000 -0.00001 -0.00003 -0.00003 1.18814 D31 -1.03924 0.00000 -0.00013 0.00002 -0.00011 -1.03935 D32 -1.48845 0.00001 0.00008 -0.00009 -0.00001 -1.48846 D33 1.72152 0.00000 0.00004 -0.00009 -0.00005 1.72147 D34 3.07560 0.00000 0.00009 -0.00015 -0.00006 3.07554 D35 0.00238 0.00000 0.00005 -0.00016 -0.00010 0.00228 D36 0.81709 0.00000 -0.00003 -0.00009 -0.00013 0.81696 D37 -2.25613 0.00000 -0.00007 -0.00010 -0.00017 -2.25630 D38 3.11491 0.00000 0.00044 -0.00016 0.00028 3.11519 D39 -0.06621 0.00000 0.00047 -0.00016 0.00032 -0.06590 D40 2.93149 0.00000 0.00306 0.00036 0.00342 2.93491 D41 -1.28489 0.00000 0.00308 0.00039 0.00347 -1.28142 D42 0.84179 0.00000 0.00320 0.00036 0.00356 0.84534 D43 0.15703 0.00001 0.00048 0.00004 0.00052 0.15755 D44 -3.04536 0.00001 0.00052 0.00005 0.00057 -3.04479 D45 -1.07701 0.00001 0.00202 0.00045 0.00247 -1.07454 D46 1.10860 0.00000 0.00182 0.00038 0.00220 1.11080 D47 -3.13683 0.00001 0.00194 0.00042 0.00236 -3.13446 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006528 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-3.683589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706537 0.491897 0.073752 2 6 0 -1.194115 1.747884 0.775988 3 6 0 -2.412363 2.153384 1.163913 4 6 0 -3.141581 0.962143 0.538052 5 6 0 -1.224176 -0.843674 0.572837 6 1 0 -1.585969 0.514531 -1.031785 7 1 0 -0.188569 2.082734 0.874854 8 1 0 -2.829839 2.962075 1.717088 9 8 0 -1.535911 -1.930353 0.137942 10 8 0 -0.317519 -0.685084 1.582453 11 6 0 0.209142 -1.902302 2.185164 12 1 0 1.045058 -1.525461 2.784217 13 1 0 -0.572595 -2.347454 2.809861 14 1 0 0.536799 -2.601488 1.409254 15 1 0 -3.796488 1.238428 -0.313691 16 6 0 -3.904217 0.111042 1.525691 17 8 0 -4.661543 -0.942325 1.058110 18 8 0 -3.977821 0.295809 2.715186 19 6 0 -4.586107 -1.362481 -0.322865 20 1 0 -4.900421 -0.558707 -0.990285 21 1 0 -3.573862 -1.729301 -0.547024 22 1 0 -5.304250 -2.194575 -0.345747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527487 0.000000 3 C 2.108835 1.341285 0.000000 4 C 1.579892 2.113440 1.530529 0.000000 5 C 1.505161 2.599682 3.277731 2.634128 0.000000 6 H 1.112322 2.223230 2.861793 2.254921 2.133173 7 H 2.340247 1.064435 2.243615 3.176388 3.118904 8 H 3.172403 2.243997 1.065021 2.342443 4.286163 9 O 2.429100 3.748780 4.300895 3.332386 1.211273 10 O 2.364495 2.708900 3.552527 3.432122 1.366201 11 C 3.722912 4.156773 4.935974 4.705887 2.403059 12 H 4.357480 4.445409 5.302174 5.362964 3.241058 13 H 4.102929 4.614620 5.133365 4.765946 2.773119 14 H 4.047857 4.723782 5.600586 5.195088 2.624983 15 H 2.252846 2.866931 2.221770 1.109370 3.426057 16 C 2.661386 3.253607 2.554931 1.510437 3.000338 17 O 3.428996 4.397713 3.827979 2.491534 3.472854 18 O 3.489177 3.690262 2.882307 2.425534 3.670237 19 C 3.447890 4.731538 4.392833 2.869095 3.517672 20 H 3.526590 4.709224 4.264557 2.782502 4.004914 21 H 2.967488 4.416376 4.399050 2.933962 2.749445 22 H 4.509617 5.804694 5.435700 3.927226 4.394966 6 7 8 9 10 6 H 0.000000 7 H 2.836770 0.000000 8 H 3.885098 2.908420 0.000000 9 O 2.710761 4.296887 5.301302 0.000000 10 O 3.143610 2.859744 4.430762 2.263137 0.000000 11 C 4.405935 4.213739 5.754708 2.690188 1.456795 12 H 5.064162 4.264571 6.024249 3.718616 2.001770 13 H 4.896542 4.849566 5.872001 2.870731 2.082083 14 H 4.491591 4.770081 6.510165 2.522455 2.105341 15 H 2.434354 3.891346 2.833626 3.918591 4.404371 16 C 3.475307 4.256430 3.052755 3.420820 3.674431 17 O 3.993650 5.402968 4.362766 3.404774 4.383111 18 O 4.450684 4.575845 3.069697 4.190574 3.955130 19 C 3.609233 5.713351 5.093885 3.136641 4.723341 20 H 3.484129 5.714675 4.900315 3.804503 5.257181 21 H 3.036691 5.292784 5.262014 2.159362 4.028503 22 H 4.651399 6.779043 6.080216 3.808431 5.555538 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.095226 1.814699 0.000000 14 H 1.094649 1.818429 1.804713 0.000000 15 H 5.670409 6.377827 5.745312 6.040767 0.000000 16 C 4.626897 5.362588 4.335088 5.205189 2.160077 17 O 5.090716 5.990392 4.665031 5.467987 2.717690 18 O 4.758495 5.343323 4.311770 5.521013 3.177343 19 C 5.438385 6.433548 5.185790 5.547930 2.718144 20 H 6.164119 7.108460 6.030821 6.284433 2.214981 21 H 4.669679 5.698521 4.545150 4.635220 2.985201 22 H 6.073584 7.110422 5.689445 6.112565 3.749650 16 17 18 19 20 16 C 0.000000 17 O 1.379042 0.000000 18 O 1.206008 2.178613 0.000000 19 C 2.460366 1.445445 3.514213 0.000000 20 H 2.787674 2.097653 3.913043 1.091007 0.000000 21 H 2.791442 2.092567 3.860864 1.099747 1.823878 22 H 3.283023 1.987967 4.163020 1.099379 1.804042 21 22 21 H 0.000000 22 H 1.803118 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 0.343883 0.719937 -1.089379 2 6 0 0.645636 2.142362 -0.621545 3 6 0 -0.569758 2.335440 -0.088083 4 6 0 -1.085125 0.941248 -0.452972 5 6 0 1.180530 -0.400110 -0.531683 6 1 0 0.306929 0.609226 -2.195561 7 1 0 1.552238 2.690567 -0.724340 8 1 0 -1.082729 3.109518 0.433389 9 8 0 1.069506 -1.578637 -0.788451 10 8 0 2.153945 0.086908 0.294017 11 6 0 3.020198 -0.894589 0.933173 12 1 0 3.820624 -0.269813 1.343787 13 1 0 2.451499 -1.399450 1.721347 14 1 0 3.391740 -1.613292 0.195828 15 1 0 -1.893798 0.950095 -1.212360 16 6 0 -1.494202 0.099451 0.732546 17 8 0 -2.046925 -1.144636 0.512313 18 8 0 -1.448018 0.432610 1.890703 19 6 0 -2.063299 -1.732470 -0.808102 20 1 0 -2.639135 -1.115817 -1.499801 21 1 0 -1.033460 -1.907802 -1.151810 22 1 0 -2.569144 -2.690822 -0.622857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992259 0.8230404 0.6641422 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 433.8989344601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000010 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198552398565 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9950 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 -0.000010003 -0.000005626 0.000010438 2 6 0.000006740 -0.000002481 -0.000004744 3 6 -0.000007405 0.000002455 -0.000002317 4 6 0.000010012 -0.000012905 0.000011054 5 6 0.000016616 0.000027749 0.000016578 6 1 0.000003508 -0.000000191 -0.000007099 7 1 -0.000000491 0.000001728 0.000001524 8 1 0.000002350 0.000002114 -0.000000056 9 8 -0.000008471 -0.000014336 -0.000010102 10 8 -0.000012772 0.000007891 -0.000015356 11 6 0.000007064 -0.000010061 0.000008947 12 1 -0.000000171 0.000001303 0.000000351 13 1 0.000000494 -0.000001335 -0.000001325 14 1 -0.000001339 -0.000002653 0.000000040 15 1 -0.000006774 0.000005142 -0.000009719 16 6 0.000012091 0.000023481 0.000015161 17 8 -0.000005162 -0.000016796 -0.000016487 18 8 -0.000002951 -0.000009002 -0.000006921 19 6 -0.000010389 0.000000945 0.000020346 20 1 0.000002775 -0.000000021 -0.000006026 21 1 0.000005558 0.000000612 -0.000002928 22 1 -0.000001279 0.000001988 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027749 RMS 0.000009278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018669 RMS 0.000004512 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.74D-08 DEPred=-3.68D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.39D-03 DXMaxT set to 4.65D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00025 0.00085 0.00287 0.00615 0.00985 Eigenvalues --- 0.01140 0.01796 0.01879 0.02385 0.03487 Eigenvalues --- 0.03770 0.03944 0.05212 0.05847 0.06943 Eigenvalues --- 0.07046 0.07574 0.09398 0.09923 0.10216 Eigenvalues --- 0.10890 0.11005 0.12671 0.14529 0.15336 Eigenvalues --- 0.15783 0.15970 0.16001 0.16064 0.16116 Eigenvalues --- 0.16219 0.20306 0.22325 0.24058 0.24794 Eigenvalues --- 0.25181 0.25302 0.25610 0.26733 0.30206 Eigenvalues --- 0.31618 0.32619 0.33264 0.33601 0.33745 Eigenvalues --- 0.34187 0.34204 0.34296 0.34648 0.34771 Eigenvalues --- 0.37838 0.37889 0.37984 0.38490 0.41641 Eigenvalues --- 0.51477 0.52319 0.55693 1.00011 1.01096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.76463324D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36316 -0.38037 -0.10398 0.18344 -0.06226 Iteration 1 RMS(Cart)= 0.00031877 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88653 0.00000 0.00001 -0.00001 0.00000 2.88653 R2 2.98556 0.00000 0.00000 -0.00002 -0.00002 2.98554 R3 2.84434 -0.00001 0.00001 -0.00004 -0.00002 2.84432 R4 2.10198 0.00001 0.00002 0.00001 0.00003 2.10201 R5 2.53466 0.00000 0.00001 0.00000 0.00001 2.53467 R6 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 R7 2.89228 0.00000 -0.00002 0.00001 -0.00001 2.89227 R8 2.01260 0.00000 0.00000 0.00000 0.00000 2.01260 R9 2.09641 0.00001 0.00002 0.00003 0.00005 2.09646 R10 2.85431 0.00000 -0.00003 0.00002 -0.00001 2.85430 R11 2.28897 0.00002 0.00002 0.00001 0.00002 2.28900 R12 2.58174 -0.00001 -0.00003 0.00000 -0.00003 2.58171 R13 2.75294 0.00002 0.00000 0.00005 0.00005 2.75299 R14 2.06977 0.00000 0.00000 0.00000 0.00000 2.06977 R15 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R16 2.06859 0.00000 0.00000 0.00001 0.00001 2.06859 R17 2.60601 0.00002 0.00005 0.00002 0.00006 2.60607 R18 2.27902 -0.00001 -0.00002 0.00000 -0.00002 2.27900 R19 2.73150 -0.00001 -0.00003 -0.00001 -0.00004 2.73145 R20 2.06170 0.00000 0.00001 0.00000 0.00001 2.06171 R21 2.07822 0.00001 0.00002 0.00001 0.00004 2.07826 R22 2.07752 0.00000 -0.00001 0.00000 -0.00001 2.07751 A1 1.49559 0.00000 -0.00001 0.00002 0.00001 1.49560 A2 2.05971 0.00000 0.00000 0.00001 0.00001 2.05972 A3 1.98650 0.00000 0.00001 -0.00002 -0.00001 1.98649 A4 2.04626 0.00000 0.00003 -0.00002 0.00001 2.04627 A5 1.96545 0.00000 -0.00001 0.00002 0.00002 1.96546 A6 1.88902 0.00000 -0.00002 -0.00001 -0.00002 1.88900 A7 1.64773 0.00000 0.00000 -0.00001 -0.00001 1.64772 A8 2.23734 0.00000 0.00001 0.00001 0.00002 2.23737 A9 2.39802 0.00000 -0.00001 0.00000 -0.00002 2.39800 A10 1.65005 0.00000 0.00000 0.00000 0.00000 1.65005 A11 2.39766 0.00000 -0.00002 -0.00001 -0.00003 2.39763 A12 2.23524 0.00000 0.00002 0.00001 0.00003 2.23528 A13 1.48978 0.00000 0.00001 -0.00001 0.00000 1.48978 A14 1.96569 0.00000 0.00000 0.00000 0.00000 1.96569 A15 2.07495 0.00000 -0.00003 0.00001 -0.00002 2.07492 A16 1.98383 0.00000 -0.00003 -0.00002 -0.00004 1.98378 A17 1.99517 0.00000 0.00006 0.00002 0.00008 1.99524 A18 1.92228 0.00000 -0.00001 0.00000 -0.00001 1.92227 A19 2.20747 -0.00001 -0.00002 -0.00003 -0.00005 2.20743 A20 1.93340 0.00001 0.00002 0.00001 0.00003 1.93344 A21 2.14155 0.00000 0.00000 0.00002 0.00001 2.14156 A22 2.03607 0.00001 0.00000 0.00004 0.00004 2.03611 A23 1.78720 0.00000 0.00000 0.00000 0.00001 1.78721 A24 1.89393 0.00000 -0.00004 0.00000 -0.00004 1.89390 A25 1.92692 0.00000 0.00001 0.00003 0.00004 1.92696 A26 1.95263 0.00000 0.00000 0.00000 0.00000 1.95264 A27 1.95951 0.00000 0.00000 0.00000 0.00001 1.95952 A28 1.93728 0.00000 0.00001 -0.00003 -0.00001 1.93727 A29 2.07829 0.00000 -0.00007 0.00001 -0.00006 2.07822 A30 2.20113 0.00001 0.00009 0.00001 0.00010 2.20123 A31 2.00196 -0.00001 -0.00001 -0.00002 -0.00003 2.00193 A32 2.11450 0.00000 0.00001 0.00002 0.00003 2.11452 A33 1.93401 0.00001 0.00008 0.00003 0.00011 1.93412 A34 1.91742 0.00000 -0.00005 -0.00001 -0.00006 1.91736 A35 1.77808 0.00000 0.00001 0.00001 0.00002 1.77810 A36 1.96732 -0.00001 -0.00007 -0.00003 -0.00010 1.96723 A37 1.93551 0.00000 -0.00002 0.00000 -0.00002 1.93549 A38 1.92256 0.00000 0.00006 0.00000 0.00006 1.92262 D1 -0.00639 0.00000 -0.00001 0.00000 -0.00001 -0.00640 D2 3.12210 0.00000 -0.00001 0.00001 0.00000 3.12210 D3 -2.07771 0.00000 -0.00003 0.00001 -0.00002 -2.07773 D4 1.05078 0.00000 -0.00004 0.00002 -0.00001 1.05077 D5 1.96309 0.00000 -0.00002 0.00003 0.00001 1.96310 D6 -1.19160 0.00000 -0.00002 0.00004 0.00002 -1.19158 D7 0.00561 0.00000 0.00001 0.00000 0.00001 0.00561 D8 1.99058 0.00000 -0.00002 -0.00003 -0.00004 1.99054 D9 -2.00637 0.00000 -0.00006 -0.00002 -0.00008 -2.00645 D10 2.08960 0.00000 0.00001 0.00002 0.00002 2.08962 D11 -2.20861 0.00000 -0.00001 -0.00001 -0.00002 -2.20863 D12 0.07762 0.00000 -0.00006 0.00000 -0.00006 0.07756 D13 -1.98471 0.00000 0.00001 0.00001 0.00002 -1.98469 D14 0.00027 0.00000 -0.00002 -0.00001 -0.00003 0.00024 D15 2.28650 0.00000 -0.00006 0.00000 -0.00007 2.28643 D16 3.13307 0.00000 -0.00001 0.00003 0.00002 3.13308 D17 -0.04986 0.00000 0.00000 0.00004 0.00004 -0.04982 D18 1.38314 0.00000 -0.00002 0.00002 0.00000 1.38313 D19 -1.79979 0.00000 -0.00001 0.00002 0.00002 -1.79977 D20 -0.86269 0.00000 -0.00002 0.00001 -0.00001 -0.86270 D21 2.23757 0.00000 -0.00001 0.00001 0.00001 2.23758 D22 0.00660 0.00000 0.00001 0.00000 0.00001 0.00661 D23 3.12514 0.00000 0.00001 0.00003 0.00004 3.12518 D24 -3.11978 0.00000 0.00001 -0.00001 0.00000 -3.11978 D25 -0.00125 0.00000 0.00001 0.00002 0.00003 -0.00122 D26 -0.00639 0.00000 -0.00001 0.00000 -0.00001 -0.00639 D27 -1.97329 0.00000 -0.00001 0.00001 0.00000 -1.97329 D28 2.08241 0.00000 -0.00003 0.00001 -0.00002 2.08239 D29 -3.12814 0.00000 -0.00001 -0.00002 -0.00004 -3.12818 D30 1.18814 0.00000 -0.00002 -0.00001 -0.00003 1.18811 D31 -1.03935 0.00000 -0.00003 -0.00001 -0.00005 -1.03940 D32 -1.48846 0.00000 -0.00011 0.00001 -0.00010 -1.48856 D33 1.72147 0.00000 -0.00012 0.00001 -0.00011 1.72136 D34 3.07554 0.00000 -0.00014 0.00000 -0.00014 3.07540 D35 0.00228 0.00000 -0.00015 0.00000 -0.00015 0.00213 D36 0.81696 0.00000 -0.00015 0.00001 -0.00014 0.81682 D37 -2.25630 0.00000 -0.00016 0.00001 -0.00014 -2.25645 D38 3.11519 0.00000 0.00001 -0.00007 -0.00006 3.11513 D39 -0.06590 0.00000 0.00002 -0.00007 -0.00005 -0.06594 D40 2.93491 0.00000 -0.00043 -0.00004 -0.00047 2.93444 D41 -1.28142 0.00000 -0.00044 -0.00004 -0.00048 -1.28189 D42 0.84534 0.00000 -0.00044 -0.00006 -0.00050 0.84485 D43 0.15755 0.00000 0.00030 -0.00005 0.00024 0.15780 D44 -3.04479 0.00000 0.00031 -0.00005 0.00026 -3.04453 D45 -1.07454 0.00000 0.00039 0.00024 0.00064 -1.07390 D46 1.11080 0.00000 0.00032 0.00023 0.00055 1.11135 D47 -3.13446 0.00000 0.00037 0.00023 0.00060 -3.13386 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-6.113588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5799 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5052 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1123 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0644 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R8 R(3,8) 1.065 -DE/DX = 0.0 ! ! R9 R(4,15) 1.1094 -DE/DX = 0.0 ! ! R10 R(4,16) 1.5104 -DE/DX = 0.0 ! ! R11 R(5,9) 1.2113 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3662 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4568 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0953 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0952 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0946 -DE/DX = 0.0 ! ! R17 R(16,17) 1.379 -DE/DX = 0.0 ! ! R18 R(16,18) 1.206 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4454 -DE/DX = 0.0 ! ! R20 R(19,20) 1.091 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0997 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.691 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0125 -DE/DX = 0.0 ! ! A3 A(2,1,6) 113.8181 -DE/DX = 0.0 ! ! A4 A(4,1,5) 117.2422 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.6119 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.2328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 94.4078 -DE/DX = 0.0 ! ! A8 A(1,2,7) 128.1902 -DE/DX = 0.0 ! ! A9 A(3,2,7) 137.3962 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.541 -DE/DX = 0.0 ! ! A11 A(2,3,8) 137.3759 -DE/DX = 0.0 ! ! A12 A(4,3,8) 128.0701 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.3579 -DE/DX = 0.0 ! ! A14 A(1,4,15) 112.6258 -DE/DX = 0.0 ! ! A15 A(1,4,16) 118.8857 -DE/DX = 0.0 ! ! A16 A(3,4,15) 113.6648 -DE/DX = 0.0 ! ! A17 A(3,4,16) 114.3148 -DE/DX = 0.0 ! ! A18 A(15,4,16) 110.1385 -DE/DX = 0.0 ! ! A19 A(1,5,9) 126.479 -DE/DX = 0.0 ! ! A20 A(1,5,10) 110.7758 -DE/DX = 0.0 ! ! A21 A(9,5,10) 122.7016 -DE/DX = 0.0 ! ! A22 A(5,10,11) 116.6581 -DE/DX = 0.0 ! ! A23 A(10,11,12) 102.399 -DE/DX = 0.0 ! ! A24 A(10,11,13) 108.5145 -DE/DX = 0.0 ! ! A25 A(10,11,14) 110.4044 -DE/DX = 0.0 ! ! A26 A(12,11,13) 111.8776 -DE/DX = 0.0 ! ! A27 A(12,11,14) 112.2718 -DE/DX = 0.0 ! ! A28 A(13,11,14) 110.9981 -DE/DX = 0.0 ! ! A29 A(4,16,17) 119.077 -DE/DX = 0.0 ! ! A30 A(4,16,18) 126.1152 -DE/DX = 0.0 ! ! A31 A(17,16,18) 114.7039 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.1519 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.8105 -DE/DX = 0.0 ! ! A34 A(17,19,21) 109.8603 -DE/DX = 0.0 ! ! A35 A(17,19,22) 101.8763 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.7193 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.8968 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.1545 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.3663 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 178.8831 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -119.044 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 60.2054 -DE/DX = 0.0 ! ! D5 D(6,1,2,3) 112.4769 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -68.2737 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.3211 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) 114.0521 -DE/DX = 0.0 ! ! D9 D(2,1,4,16) -114.9567 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 119.725 -DE/DX = 0.0 ! ! D11 D(5,1,4,15) -126.544 -DE/DX = 0.0 ! ! D12 D(5,1,4,16) 4.4472 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) -113.7154 -DE/DX = 0.0 ! ! D14 D(6,1,4,15) 0.0155 -DE/DX = 0.0 ! ! D15 D(6,1,4,16) 131.0068 -DE/DX = 0.0 ! ! D16 D(2,1,5,9) 179.5115 -DE/DX = 0.0 ! ! D17 D(2,1,5,10) -2.8566 -DE/DX = 0.0 ! ! D18 D(4,1,5,9) 79.2479 -DE/DX = 0.0 ! ! D19 D(4,1,5,10) -103.1202 -DE/DX = 0.0 ! ! D20 D(6,1,5,9) -49.4283 -DE/DX = 0.0 ! ! D21 D(6,1,5,10) 128.2036 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.3783 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.0571 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -178.7502 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) -0.0714 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) -0.3658 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -113.0612 -DE/DX = 0.0 ! ! D28 D(2,3,4,16) 119.3133 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) -179.2294 -DE/DX = 0.0 ! ! D30 D(8,3,4,15) 68.0753 -DE/DX = 0.0 ! ! D31 D(8,3,4,16) -59.5503 -DE/DX = 0.0 ! ! D32 D(1,4,16,17) -85.2822 -DE/DX = 0.0 ! ! D33 D(1,4,16,18) 98.6328 -DE/DX = 0.0 ! ! D34 D(3,4,16,17) 176.2155 -DE/DX = 0.0 ! ! D35 D(3,4,16,18) 0.1305 -DE/DX = 0.0 ! ! D36 D(15,4,16,17) 46.8083 -DE/DX = 0.0 ! ! D37 D(15,4,16,18) -129.2767 -DE/DX = 0.0 ! ! D38 D(1,5,10,11) 178.4872 -DE/DX = 0.0 ! ! D39 D(9,5,10,11) -3.7755 -DE/DX = 0.0 ! ! D40 D(5,10,11,12) 168.1577 -DE/DX = 0.0 ! ! D41 D(5,10,11,13) -73.4199 -DE/DX = 0.0 ! ! D42 D(5,10,11,14) 48.4346 -DE/DX = 0.0 ! ! D43 D(4,16,17,19) 9.0271 -DE/DX = 0.0 ! ! D44 D(18,16,17,19) -174.4536 -DE/DX = 0.0 ! ! D45 D(16,17,19,20) -61.5665 -DE/DX = 0.0 ! ! D46 D(16,17,19,21) 63.6443 -DE/DX = 0.0 ! ! D47 D(16,17,19,22) -179.5915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706537 0.491897 0.073752 2 6 0 -1.194115 1.747884 0.775988 3 6 0 -2.412363 2.153384 1.163913 4 6 0 -3.141581 0.962143 0.538052 5 6 0 -1.224176 -0.843674 0.572837 6 1 0 -1.585969 0.514531 -1.031785 7 1 0 -0.188569 2.082734 0.874854 8 1 0 -2.829839 2.962075 1.717088 9 8 0 -1.535911 -1.930353 0.137942 10 8 0 -0.317519 -0.685084 1.582453 11 6 0 0.209142 -1.902302 2.185164 12 1 0 1.045058 -1.525461 2.784217 13 1 0 -0.572595 -2.347454 2.809861 14 1 0 0.536799 -2.601488 1.409254 15 1 0 -3.796488 1.238428 -0.313691 16 6 0 -3.904217 0.111042 1.525691 17 8 0 -4.661543 -0.942325 1.058110 18 8 0 -3.977821 0.295809 2.715186 19 6 0 -4.586107 -1.362481 -0.322865 20 1 0 -4.900421 -0.558707 -0.990285 21 1 0 -3.573862 -1.729301 -0.547024 22 1 0 -5.304250 -2.194575 -0.345747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527487 0.000000 3 C 2.108835 1.341285 0.000000 4 C 1.579892 2.113440 1.530529 0.000000 5 C 1.505161 2.599682 3.277731 2.634128 0.000000 6 H 1.112322 2.223230 2.861793 2.254921 2.133173 7 H 2.340247 1.064435 2.243615 3.176388 3.118904 8 H 3.172403 2.243997 1.065021 2.342443 4.286163 9 O 2.429100 3.748780 4.300895 3.332386 1.211273 10 O 2.364495 2.708900 3.552527 3.432122 1.366201 11 C 3.722912 4.156773 4.935974 4.705887 2.403059 12 H 4.357480 4.445409 5.302174 5.362964 3.241058 13 H 4.102929 4.614620 5.133365 4.765946 2.773119 14 H 4.047857 4.723782 5.600586 5.195088 2.624983 15 H 2.252846 2.866931 2.221770 1.109370 3.426057 16 C 2.661386 3.253607 2.554931 1.510437 3.000338 17 O 3.428996 4.397713 3.827979 2.491534 3.472854 18 O 3.489177 3.690262 2.882307 2.425534 3.670237 19 C 3.447890 4.731538 4.392833 2.869095 3.517672 20 H 3.526590 4.709224 4.264557 2.782502 4.004914 21 H 2.967488 4.416376 4.399050 2.933962 2.749445 22 H 4.509617 5.804694 5.435700 3.927226 4.394966 6 7 8 9 10 6 H 0.000000 7 H 2.836770 0.000000 8 H 3.885098 2.908420 0.000000 9 O 2.710761 4.296887 5.301302 0.000000 10 O 3.143610 2.859744 4.430762 2.263137 0.000000 11 C 4.405935 4.213739 5.754708 2.690188 1.456795 12 H 5.064162 4.264571 6.024249 3.718616 2.001770 13 H 4.896542 4.849566 5.872001 2.870731 2.082083 14 H 4.491591 4.770081 6.510165 2.522455 2.105341 15 H 2.434354 3.891346 2.833626 3.918591 4.404371 16 C 3.475307 4.256430 3.052755 3.420820 3.674431 17 O 3.993650 5.402968 4.362766 3.404774 4.383111 18 O 4.450684 4.575845 3.069697 4.190574 3.955130 19 C 3.609233 5.713351 5.093885 3.136641 4.723341 20 H 3.484129 5.714675 4.900315 3.804503 5.257181 21 H 3.036691 5.292784 5.262014 2.159362 4.028503 22 H 4.651399 6.779043 6.080216 3.808431 5.555538 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.095226 1.814699 0.000000 14 H 1.094649 1.818429 1.804713 0.000000 15 H 5.670409 6.377827 5.745312 6.040767 0.000000 16 C 4.626897 5.362588 4.335088 5.205189 2.160077 17 O 5.090716 5.990392 4.665031 5.467987 2.717690 18 O 4.758495 5.343323 4.311770 5.521013 3.177343 19 C 5.438385 6.433548 5.185790 5.547930 2.718144 20 H 6.164119 7.108460 6.030821 6.284433 2.214981 21 H 4.669679 5.698521 4.545150 4.635220 2.985201 22 H 6.073584 7.110422 5.689445 6.112565 3.749650 16 17 18 19 20 16 C 0.000000 17 O 1.379042 0.000000 18 O 1.206008 2.178613 0.000000 19 C 2.460366 1.445445 3.514213 0.000000 20 H 2.787674 2.097653 3.913043 1.091007 0.000000 21 H 2.791442 2.092567 3.860864 1.099747 1.823878 22 H 3.283023 1.987967 4.163020 1.099379 1.804042 21 22 21 H 0.000000 22 H 1.803118 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 0.343883 0.719937 -1.089379 2 6 0 0.645636 2.142362 -0.621545 3 6 0 -0.569758 2.335440 -0.088083 4 6 0 -1.085125 0.941248 -0.452972 5 6 0 1.180530 -0.400110 -0.531683 6 1 0 0.306929 0.609226 -2.195561 7 1 0 1.552238 2.690567 -0.724340 8 1 0 -1.082729 3.109518 0.433389 9 8 0 1.069506 -1.578637 -0.788451 10 8 0 2.153945 0.086908 0.294017 11 6 0 3.020198 -0.894589 0.933173 12 1 0 3.820624 -0.269813 1.343787 13 1 0 2.451499 -1.399450 1.721347 14 1 0 3.391740 -1.613292 0.195828 15 1 0 -1.893798 0.950095 -1.212360 16 6 0 -1.494202 0.099451 0.732546 17 8 0 -2.046925 -1.144636 0.512313 18 8 0 -1.448018 0.432610 1.890703 19 6 0 -2.063299 -1.732470 -0.808102 20 1 0 -2.639135 -1.115817 -1.499801 21 1 0 -1.033460 -1.907802 -1.151810 22 1 0 -2.569144 -2.690822 -0.622857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992259 0.8230404 0.6641422 ********************************************************************** 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 -- -1.19388 -1.18510 -1.15157 -1.13708 -1.12652 Alpha occ. eigenvalues -- -0.97967 -0.94486 -0.91925 -0.89427 -0.78260 Alpha occ. eigenvalues -- -0.77280 -0.70358 -0.67797 -0.66242 -0.63590 Alpha occ. eigenvalues -- -0.62257 -0.60671 -0.59983 -0.58561 -0.54524 Alpha occ. eigenvalues -- -0.54175 -0.53494 -0.53107 -0.51618 -0.49216 Alpha occ. eigenvalues -- -0.48796 -0.48050 -0.45904 -0.42796 -0.42466 Alpha occ. eigenvalues -- -0.41086 -0.40192 -0.38766 Alpha virt. eigenvalues -- 0.00529 0.00950 0.01853 0.03314 0.04099 Alpha virt. eigenvalues -- 0.07731 0.08415 0.09013 0.10068 0.11768 Alpha virt. eigenvalues -- 0.12123 0.14522 0.15734 0.16297 0.17189 Alpha virt. eigenvalues -- 0.17762 0.18371 0.18580 0.18673 0.18801 Alpha virt. eigenvalues -- 0.19142 0.20238 0.20601 0.20765 0.20891 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19388 -1.18510 -1.15157 -1.13708 -1.12652 1 1 C 1S 0.17876 0.08416 0.38346 -0.06219 -0.11727 2 1PX 0.02333 -0.04029 -0.06011 0.05389 0.01771 3 1PY -0.06050 0.05074 0.11457 0.00276 -0.03935 4 1PZ 0.04143 0.03120 0.08004 0.01298 -0.01095 5 2 C 1S 0.07924 0.10207 0.37234 -0.03550 -0.13497 6 1PX -0.02916 -0.04930 -0.14215 0.03094 0.05654 7 1PY -0.03901 -0.02760 -0.09999 0.00474 0.02440 8 1PZ 0.00326 0.01131 0.01357 0.00059 -0.00738 9 3 C 1S 0.07679 0.12887 0.35273 -0.05261 -0.14069 10 1PX 0.01511 0.01047 0.08907 -0.00464 -0.03393 11 1PY -0.04021 -0.05960 -0.12402 0.02289 0.03876 12 1PZ -0.01533 -0.01269 -0.08907 0.01587 0.02857 13 4 C 1S 0.12113 0.18436 0.35548 -0.10958 -0.05848 14 1PX 0.03726 0.01183 0.12803 -0.00337 -0.07534 15 1PY -0.01064 -0.00319 0.07191 0.02160 -0.08610 16 1PZ 0.01498 0.07849 -0.03871 0.00668 0.01730 17 5 C 1S 0.49776 -0.11040 0.05062 0.06193 -0.01571 18 1PX 0.01629 -0.02496 -0.01100 0.20611 0.09275 19 1PY -0.22833 0.11519 0.21614 0.17388 0.06390 20 1PZ -0.01624 0.00916 0.03524 0.17971 0.08650 21 6 H 1S 0.06705 0.02110 0.12632 -0.03485 -0.04367 22 7 H 1S 0.01926 0.02301 0.09695 -0.00342 -0.03483 23 8 H 1S 0.01801 0.03764 0.08616 -0.01289 -0.03868 24 9 O 1S 0.59145 -0.20832 -0.24623 -0.26673 -0.13628 25 1PX 0.03683 -0.01715 -0.01560 0.04722 0.01202 26 1PY 0.30803 -0.09139 -0.05958 -0.07054 -0.04943 27 1PZ 0.07485 -0.02330 -0.01569 0.02193 0.00817 28 10 O 1S 0.26348 -0.05972 0.14530 0.68533 0.30102 29 1PX -0.07552 0.00363 -0.05236 -0.02662 0.00567 30 1PY -0.12642 0.04289 0.01053 -0.15062 -0.06968 31 1PZ -0.07194 0.01087 -0.03477 -0.03358 -0.00025 32 11 C 1S 0.09326 -0.03416 -0.00059 0.22020 0.10905 33 1PX -0.05709 0.01610 -0.01151 -0.10078 -0.04499 34 1PY 0.01839 -0.00565 0.01308 0.09174 0.04400 35 1PZ -0.04650 0.01405 -0.00688 -0.07637 -0.03365 36 12 H 1S 0.02164 -0.00919 -0.00099 0.07522 0.03883 37 13 H 1S 0.03970 -0.01375 -0.00160 0.07889 0.03912 38 14 H 1S 0.04809 -0.01716 -0.00410 0.07996 0.03886 39 15 H 1S 0.03939 0.05578 0.12724 -0.05261 0.00069 40 16 C 1S 0.14445 0.46590 -0.03983 -0.08428 0.16470 41 1PX 0.01233 0.00727 0.02938 0.03163 -0.09849 42 1PY 0.01230 0.07279 0.00019 0.09397 -0.22891 43 1PZ 0.03249 0.25939 -0.21621 0.11037 -0.10699 44 17 O 1S 0.06699 0.11501 0.06324 -0.32633 0.70333 45 1PX 0.02150 0.04897 0.00382 -0.03655 0.07121 46 1PY 0.03594 0.11864 -0.01433 -0.04301 0.09872 47 1PZ -0.00388 0.05293 -0.06720 0.08517 -0.14014 48 18 O 1S 0.13507 0.62885 -0.29847 0.11601 -0.10771 49 1PX 0.00031 -0.01241 0.01559 0.00424 -0.02053 50 1PY -0.02052 -0.08679 0.04468 0.00671 -0.04189 51 1PZ -0.07768 -0.30847 0.09098 -0.01620 0.00326 52 19 C 1S 0.02712 -0.01588 0.07049 -0.14439 0.24968 53 1PX 0.01020 0.00608 0.00315 -0.01226 0.00993 54 1PY 0.01273 0.01745 0.02181 -0.04787 0.09104 55 1PZ 0.00727 0.00366 0.02013 -0.06692 0.14610 56 20 H 1S 0.01342 -0.00035 0.03470 -0.05836 0.09450 57 21 H 1S 0.02659 -0.00509 0.02746 -0.06520 0.08523 58 22 H 1S 0.00635 -0.01202 0.02300 -0.04747 0.08352 6 7 8 9 10 O O O O O Eigenvalues -- -0.97967 -0.94486 -0.91925 -0.89427 -0.78260 1 1 C 1S -0.21715 0.01225 0.00001 0.40943 -0.22654 2 1PX -0.15445 0.01612 -0.11886 0.07649 0.15832 3 1PY 0.13224 0.01184 -0.15584 -0.11608 -0.11864 4 1PZ -0.01726 -0.01246 0.01467 -0.06362 0.15569 5 2 C 1S 0.06046 0.04088 -0.40383 -0.05016 0.03847 6 1PX -0.10417 -0.00183 0.03561 0.10408 -0.02411 7 1PY 0.07543 0.00401 -0.05761 -0.13611 0.13050 8 1PZ 0.04181 -0.00047 -0.02416 -0.09910 0.12718 9 3 C 1S 0.22298 0.01560 -0.19693 -0.30582 0.24463 10 1PX -0.00482 0.02224 -0.20759 0.01354 0.00313 11 1PY -0.02348 0.01545 -0.10454 -0.02630 0.11786 12 1PZ -0.01855 -0.00540 0.05368 -0.01934 0.09893 13 4 C 1S 0.16201 -0.08456 0.42255 -0.08611 -0.09652 14 1PX -0.04098 0.03104 -0.13994 0.09703 -0.07112 15 1PY 0.07333 0.04497 -0.16692 -0.11209 0.02224 16 1PZ 0.03195 -0.04273 0.07442 -0.09924 0.19941 17 5 C 1S -0.32436 -0.00842 0.03060 0.15410 0.30427 18 1PX 0.00086 -0.00532 -0.03629 -0.16555 0.06653 19 1PY -0.23852 0.00817 0.02913 0.14527 0.06262 20 1PZ -0.00580 -0.00451 0.01283 -0.13935 0.08509 21 6 H 1S -0.08860 0.01214 0.00491 0.21798 -0.18903 22 7 H 1S 0.00217 0.01905 -0.18688 -0.01067 0.03790 23 8 H 1S 0.09130 0.00639 -0.06748 -0.16071 0.19205 24 9 O 1S 0.18397 -0.00506 -0.06417 -0.18030 -0.27402 25 1PX 0.01298 -0.02212 -0.02606 -0.04420 0.06222 26 1PY -0.08195 -0.01238 0.00712 0.06844 0.18078 27 1PZ 0.00847 -0.00732 0.00104 -0.03951 0.09010 28 10 O 1S -0.04038 0.00810 0.02728 -0.23530 -0.30092 29 1PX 0.30691 0.00797 -0.01832 0.08946 -0.25381 30 1PY -0.12923 0.00116 -0.00277 -0.05180 -0.11111 31 1PZ 0.24546 0.00605 -0.00237 0.06247 -0.20000 32 11 C 1S 0.49927 0.01355 -0.02854 0.43498 0.17840 33 1PX 0.00073 0.00046 -0.00741 0.07771 0.07694 34 1PY 0.04113 0.00305 0.00527 -0.06048 -0.21587 35 1PZ 0.00275 0.00069 -0.00211 0.05737 0.05274 36 12 H 1S 0.23375 0.00726 -0.01477 0.22176 0.05940 37 13 H 1S 0.21165 0.00549 -0.01288 0.21160 0.13928 38 14 H 1S 0.20770 0.00465 -0.01595 0.20969 0.15805 39 15 H 1S 0.07467 -0.02202 0.21682 -0.03941 -0.09041 40 16 C 1S 0.04800 -0.20779 0.27491 -0.04972 0.12123 41 1PX 0.00541 0.06836 0.07621 0.00515 0.00768 42 1PY 0.04795 0.15079 0.16942 -0.05647 0.02495 43 1PZ -0.05912 0.12474 -0.24011 0.05004 -0.04490 44 17 O 1S -0.03416 -0.13547 -0.30755 0.01703 -0.07137 45 1PX -0.00128 -0.09141 0.03282 0.00903 0.02545 46 1PY 0.00843 -0.31076 0.07175 -0.00184 0.05957 47 1PZ -0.01479 -0.26526 -0.07742 0.02707 -0.01515 48 18 O 1S -0.05158 0.26273 -0.17119 0.05623 -0.12325 49 1PX 0.00187 0.02629 0.02215 0.00162 0.00311 50 1PY 0.01916 0.05565 0.04935 -0.02582 0.00082 51 1PZ -0.01375 0.03518 -0.10017 0.02448 -0.08360 52 19 C 1S 0.01321 0.62101 0.13956 -0.03515 0.06912 53 1PX -0.00127 -0.02539 0.01458 0.01038 -0.00592 54 1PY 0.00349 -0.05177 0.01091 -0.00104 -0.00926 55 1PZ -0.00847 -0.01021 -0.10291 0.00103 -0.04182 56 20 H 1S 0.01222 0.27628 0.10684 -0.02012 0.04257 57 21 H 1S 0.00612 0.26642 0.08857 -0.00490 0.02502 58 22 H 1S 0.00401 0.30330 0.04660 -0.01755 0.03427 11 12 13 14 15 O O O O O Eigenvalues -- -0.77280 -0.70358 -0.67797 -0.66242 -0.63590 1 1 C 1S 0.00475 0.11913 0.00354 0.01307 -0.10559 2 1PX 0.11341 0.04147 0.12814 -0.14345 -0.12880 3 1PY 0.11144 -0.22098 -0.14142 0.08865 -0.10643 4 1PZ -0.00676 -0.12023 0.15129 0.27417 0.10008 5 2 C 1S 0.36128 -0.21469 0.05304 -0.12739 0.10165 6 1PX 0.18483 -0.18572 0.10775 -0.22911 0.03926 7 1PY 0.05943 0.03317 0.03277 -0.20999 0.17698 8 1PZ -0.03625 0.07210 0.08798 0.07470 0.04749 9 3 C 1S -0.18293 0.31857 0.00827 -0.04362 -0.04821 10 1PX 0.22357 -0.12439 0.03748 0.10193 0.11794 11 1PY 0.05261 0.20396 0.02022 -0.20451 0.03464 12 1PZ -0.03440 0.11674 0.13565 -0.04905 -0.06498 13 4 C 1S -0.18240 -0.17509 -0.05189 -0.05975 0.07805 14 1PX -0.02195 0.06994 0.07247 0.35479 -0.03875 15 1PY -0.18954 0.08643 -0.13006 0.03075 -0.09569 16 1PZ 0.09713 -0.00305 0.33570 0.07509 -0.15219 17 5 C 1S -0.09315 0.03238 0.02229 -0.03853 0.11417 18 1PX -0.01025 -0.18578 -0.22732 -0.09254 -0.24395 19 1PY -0.00415 0.06052 0.07743 -0.00303 -0.17565 20 1PZ -0.01867 -0.18467 -0.10437 0.23670 0.10119 21 6 H 1S 0.00114 0.14072 -0.08711 -0.17606 -0.10566 22 7 H 1S 0.28290 -0.19434 0.08975 -0.26201 0.12813 23 8 H 1S -0.13584 0.31730 0.04337 -0.16344 -0.06609 24 9 O 1S 0.10679 -0.04338 0.03021 0.08459 -0.30720 25 1PX -0.03056 -0.14253 -0.16364 -0.10469 -0.17647 26 1PY -0.07538 0.06875 0.02365 -0.12689 0.34379 27 1PZ -0.02884 -0.12446 -0.07846 0.16441 0.20291 28 10 O 1S 0.06366 0.13286 0.11563 -0.02303 -0.02216 29 1PX 0.06183 0.19530 0.13553 -0.19089 0.03206 30 1PY 0.05664 0.08579 0.16112 -0.02523 -0.16813 31 1PZ 0.04585 0.14149 0.17946 0.11218 0.33972 32 11 C 1S -0.02109 -0.03390 -0.00410 0.01133 -0.05714 33 1PX -0.00269 -0.00986 0.01991 -0.06781 -0.22007 34 1PY 0.04594 0.17437 0.16663 -0.06637 0.16987 35 1PZ -0.00154 -0.00354 0.06009 0.09251 0.05991 36 12 H 1S 0.00369 0.03741 0.08041 -0.02721 -0.05770 37 13 H 1S -0.02133 -0.06388 -0.02825 0.08874 0.01902 38 14 H 1S -0.02647 -0.08884 -0.09157 -0.02073 -0.18000 39 15 H 1S -0.10829 -0.10425 -0.21218 -0.23421 0.12573 40 16 C 1S 0.28423 0.02122 0.10136 0.00832 -0.08374 41 1PX -0.02335 -0.06050 0.22005 0.16229 0.00606 42 1PY -0.10713 -0.17817 0.24693 -0.15158 -0.09650 43 1PZ -0.05612 0.09195 -0.10010 0.08871 -0.05888 44 17 O 1S -0.26139 -0.06745 0.06610 -0.00266 -0.03250 45 1PX 0.13392 0.09428 -0.00378 0.18230 0.07511 46 1PY 0.28152 0.17494 -0.27850 -0.02820 0.06514 47 1PZ 0.05668 0.15228 -0.20612 0.12308 -0.02396 48 18 O 1S -0.23300 -0.08995 -0.07351 -0.08032 0.17952 49 1PX -0.02221 -0.04010 0.15403 0.12330 0.01473 50 1PY -0.10907 -0.12653 0.15617 -0.13947 -0.01116 51 1PZ -0.16254 -0.02936 -0.13894 -0.03512 0.21271 52 19 C 1S 0.17040 0.08707 -0.09713 0.05071 -0.02032 53 1PX 0.04080 0.05435 0.04317 0.11525 0.07371 54 1PY -0.01992 -0.05275 0.00197 -0.12068 0.07931 55 1PZ -0.22438 -0.18006 0.28045 -0.04417 -0.04890 56 20 H 1S 0.14209 0.07343 -0.18465 -0.04932 0.02005 57 21 H 1S 0.14341 0.12239 -0.06413 0.11573 0.03938 58 22 H 1S 0.05916 0.03769 -0.03385 0.05333 -0.08101 16 17 18 19 20 O O O O O Eigenvalues -- -0.62257 -0.60671 -0.59983 -0.58561 -0.54524 1 1 C 1S -0.01572 0.00366 -0.13051 0.10876 -0.08394 2 1PX 0.06497 -0.08078 0.01865 -0.00333 0.08123 3 1PY -0.10107 -0.03374 -0.02893 0.04381 0.15640 4 1PZ 0.12493 -0.13360 0.30983 -0.05938 -0.18010 5 2 C 1S 0.00468 0.00335 0.00446 -0.04495 -0.00136 6 1PX 0.11751 0.03718 -0.10862 -0.17241 -0.16624 7 1PY 0.04887 0.11223 -0.05485 -0.09870 -0.06363 8 1PZ 0.03539 -0.01726 0.12224 0.03570 -0.06655 9 3 C 1S 0.03381 0.03263 -0.03641 0.04140 0.00698 10 1PX -0.07112 -0.01525 0.14144 0.10188 0.03985 11 1PY 0.10497 0.13722 -0.18477 0.06446 -0.09845 12 1PZ 0.06833 0.03145 -0.07243 0.05102 -0.15326 13 4 C 1S 0.05488 0.02625 0.05836 -0.16194 -0.06787 14 1PX -0.12110 -0.00052 0.05912 0.14455 -0.11671 15 1PY -0.03277 -0.11906 0.02634 -0.12882 0.16431 16 1PZ -0.09603 -0.05605 0.01971 0.15005 -0.03313 17 5 C 1S -0.01888 -0.04570 0.07476 -0.05575 0.02450 18 1PX -0.14750 0.12747 0.02259 0.03672 0.16691 19 1PY 0.20969 -0.00231 0.04329 -0.00583 -0.09409 20 1PZ 0.12700 -0.02531 -0.20324 0.03506 -0.09270 21 6 H 1S -0.08064 0.09839 -0.27414 0.08943 0.07145 22 7 H 1S 0.08452 0.06247 -0.08460 -0.16413 -0.11992 23 8 H 1S 0.11278 0.09828 -0.17940 0.03835 -0.11562 24 9 O 1S 0.27634 0.02037 -0.04583 0.04435 -0.10250 25 1PX -0.21567 0.06579 0.03002 0.07742 0.17861 26 1PY -0.30254 -0.07757 0.14309 -0.10006 0.22975 27 1PZ -0.00439 -0.04654 -0.18986 0.03435 -0.11725 28 10 O 1S 0.10599 -0.02647 0.05823 -0.05010 0.04972 29 1PX -0.30560 0.04798 0.25081 -0.00219 -0.12283 30 1PY 0.32623 -0.07757 0.20768 -0.16031 0.20934 31 1PZ 0.05736 -0.19460 -0.22963 0.04055 0.02494 32 11 C 1S 0.07775 -0.00175 0.01620 -0.01653 0.00293 33 1PX 0.10686 0.04991 0.34165 -0.14706 0.04582 34 1PY -0.10927 -0.09531 0.13404 -0.05350 0.11724 35 1PZ 0.29953 -0.16897 -0.15274 -0.06702 0.44522 36 12 H 1S 0.12782 -0.05605 0.19016 -0.12168 0.19580 37 13 H 1S 0.17955 -0.06881 -0.22070 0.02495 0.17440 38 14 H 1S -0.01839 0.12634 0.09555 0.01209 -0.24877 39 15 H 1S 0.13530 0.03335 -0.00746 -0.21153 0.04057 40 16 C 1S -0.09433 -0.00766 -0.06861 0.03104 0.02221 41 1PX -0.07897 0.28443 -0.03363 -0.03739 -0.01088 42 1PY -0.06043 -0.15053 -0.08589 0.03301 0.00341 43 1PZ -0.08155 -0.07866 -0.07433 -0.15767 0.07053 44 17 O 1S -0.02175 -0.07464 -0.02255 -0.12064 -0.08098 45 1PX 0.01515 0.46293 0.01853 -0.07187 0.15903 46 1PY 0.11658 -0.09395 0.13739 0.24836 -0.01810 47 1PZ -0.02729 -0.11673 -0.01192 -0.40613 -0.22503 48 18 O 1S 0.19395 0.13448 0.16018 0.13785 -0.08013 49 1PX -0.05472 0.27094 -0.01426 -0.00556 -0.02043 50 1PY 0.04365 -0.06411 0.00692 0.14539 -0.03968 51 1PZ 0.23957 0.16755 0.22865 0.12706 -0.14501 52 19 C 1S -0.02752 -0.01945 0.01067 -0.01973 0.01242 53 1PX 0.06658 0.41404 -0.00344 -0.09687 0.19713 54 1PY 0.10955 0.01384 0.09933 0.44763 0.15075 55 1PZ -0.07682 0.08149 -0.10468 -0.01376 0.09215 56 20 H 1S 0.04138 -0.18543 0.08754 0.18865 -0.05207 57 21 H 1S 0.05147 0.21627 0.00889 -0.12262 0.07205 58 22 H 1S -0.10413 -0.13545 -0.06349 -0.24946 -0.14196 21 22 23 24 25 O O O O O Eigenvalues -- -0.54175 -0.53494 -0.53107 -0.51618 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-0.01050 21 6 H 1S -0.06350 -0.06343 0.01557 -0.15601 0.17681 22 7 H 1S -0.00586 0.09882 0.08057 0.06768 0.04880 23 8 H 1S -0.01301 0.09519 0.14946 -0.04061 -0.09307 24 9 O 1S -0.00235 -0.00757 -0.06037 0.03851 -0.10750 25 1PX -0.07486 0.27143 -0.09481 -0.15396 -0.12816 26 1PY -0.01284 0.05368 0.05779 -0.02744 0.21445 27 1PZ -0.05713 -0.20014 0.44531 -0.21799 0.05755 28 10 O 1S -0.05761 -0.04086 -0.03038 0.01483 0.16145 29 1PX 0.07672 0.03604 0.01323 0.06805 -0.04769 30 1PY -0.17074 -0.05293 0.04846 -0.05972 0.30484 31 1PZ 0.05409 0.07617 -0.00771 0.03398 -0.01804 32 11 C 1S -0.00298 -0.00736 -0.01050 0.01283 -0.00428 33 1PX -0.17703 -0.20494 0.30943 -0.19769 0.04042 34 1PY -0.00796 0.05791 0.19954 -0.16678 -0.28870 35 1PZ -0.08992 0.18887 -0.09818 -0.14203 -0.00882 36 12 H 1S -0.12438 -0.03718 0.21782 -0.21312 -0.10794 37 13 H 1S 0.01758 0.14910 -0.23448 0.06155 0.08112 38 14 H 1S -0.00192 -0.16790 0.02371 0.10345 0.15860 39 15 H 1S -0.07084 -0.06828 -0.04060 0.13298 -0.14386 40 16 C 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0.01186 16 17 18 19 20 16 1PZ 1.07092 17 5 C 1S 0.00406 1.09748 18 1PX 0.00630 -0.04792 0.75320 19 1PY 0.00761 0.06959 -0.04755 0.82624 20 1PZ -0.01255 -0.02717 0.05846 -0.01704 0.71337 21 6 H 1S 0.00256 -0.01267 0.02051 -0.01259 -0.06467 22 7 H 1S 0.00662 0.00614 -0.00631 0.00431 0.00177 23 8 H 1S -0.01805 -0.00856 0.00097 -0.00433 0.00887 24 9 O 1S 0.00045 0.15168 -0.03661 -0.37902 -0.08394 25 1PX -0.01640 0.08566 0.55526 -0.04219 -0.19058 26 1PY -0.00749 0.55426 -0.06690 -0.61467 -0.24722 27 1PZ 0.01921 0.15004 -0.19231 -0.23264 0.59742 28 10 O 1S -0.00554 0.09518 0.21870 0.10717 0.18317 29 1PX -0.00154 -0.31420 -0.13217 -0.14803 -0.51253 30 1PY 0.00352 -0.22165 -0.26179 0.04823 -0.25092 31 1PZ 0.02251 -0.26923 -0.51617 -0.16835 0.05416 32 11 C 1S 0.00128 0.03186 0.01224 0.00566 0.01289 33 1PX -0.00353 -0.00653 0.01822 0.02393 0.04376 34 1PY 0.00274 0.04630 0.00174 0.00683 0.00558 35 1PZ -0.00501 -0.00350 0.04662 0.02488 -0.00057 36 12 H 1S -0.00209 0.05588 0.05591 0.02464 0.06180 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0.00027 47 1PZ 0.00077 0.00161 0.00000 0.00032 0.00056 48 18 O 1S 0.00066 -0.00026 0.00040 0.00011 -0.00023 49 1PX -0.00294 -0.00044 -0.00287 0.00348 0.00424 50 1PY 0.00070 -0.00010 0.00056 0.00012 -0.00056 51 1PZ 0.00017 0.00328 0.00028 -0.00284 -0.00074 52 19 C 1S -0.00386 0.00672 -0.00152 0.00081 0.00540 53 1PX -0.01037 0.01068 -0.00246 0.00057 0.00901 54 1PY 0.00193 -0.00123 0.00072 -0.00008 -0.00142 55 1PZ 0.00264 -0.00143 0.00074 0.00004 -0.00266 56 20 H 1S 0.00168 -0.00020 0.00037 0.00013 -0.00114 57 21 H 1S -0.01279 -0.01417 0.00254 -0.00327 -0.00545 58 22 H 1S 0.00160 -0.00042 0.00007 0.00049 -0.00043 31 32 33 34 35 31 1PZ 1.59742 32 11 C 1S 0.14329 1.10770 33 1PX -0.21124 0.08153 1.00003 34 1PY 0.22446 -0.08419 0.15504 1.00367 35 1PZ -0.05867 0.06024 -0.12216 0.11532 1.06964 36 12 H 1S 0.01657 0.52446 0.59645 0.49041 0.30032 37 13 H 1S -0.04160 0.52612 -0.45647 -0.36548 0.59029 38 14 H 1S 0.03926 0.52772 0.26737 -0.52751 -0.58229 39 15 H 1S 0.00786 0.00365 -0.00688 0.00606 -0.00560 40 16 C 1S -0.00260 -0.00131 0.00302 -0.00240 0.00220 41 1PX -0.00522 -0.00067 0.00210 -0.00139 0.00172 42 1PY 0.00267 -0.00061 0.00096 -0.00077 0.00066 43 1PZ 0.00200 0.00119 -0.00269 0.00216 -0.00197 44 17 O 1S 0.00041 -0.00012 0.00008 0.00003 0.00010 45 1PX -0.00082 0.00054 -0.00126 0.00110 -0.00114 46 1PY -0.00050 0.00045 -0.00099 0.00088 -0.00049 47 1PZ 0.00082 -0.00030 0.00038 -0.00040 0.00020 48 18 O 1S -0.00079 -0.00022 0.00043 -0.00033 0.00031 49 1PX 0.00432 0.00060 -0.00260 0.00233 -0.00256 50 1PY -0.00194 0.00026 0.00005 -0.00028 0.00039 51 1PZ 0.00310 -0.00035 0.00094 -0.00072 0.00041 52 19 C 1S 0.00530 -0.00069 -0.00068 0.00094 -0.00015 53 1PX 0.00961 -0.00103 -0.00134 0.00162 -0.00048 54 1PY -0.00188 0.00008 0.00034 -0.00045 0.00020 55 1PZ -0.00312 0.00050 0.00008 -0.00034 -0.00012 56 20 H 1S -0.00146 0.00011 0.00021 -0.00023 0.00006 57 21 H 1S -0.00586 0.00072 0.00020 -0.00085 -0.00008 58 22 H 1S -0.00076 0.00017 -0.00012 0.00003 -0.00013 36 37 38 39 40 36 12 H 1S 0.83975 37 13 H 1S 0.00265 0.84520 38 14 H 1S 0.00264 0.00309 0.84681 39 15 H 1S -0.00144 -0.00084 0.00085 0.82242 40 16 C 1S 0.00081 0.00035 -0.00004 -0.01020 1.09483 41 1PX 0.00099 0.00115 -0.00042 -0.05674 0.02585 42 1PY 0.00012 -0.00063 0.00031 0.00752 0.03594 43 1PZ -0.00065 0.00004 0.00002 -0.01497 -0.07321 44 17 O 1S 0.00008 -0.00005 0.00004 -0.00270 0.10438 45 1PX -0.00039 0.00015 -0.00018 0.02526 0.20050 46 1PY -0.00001 0.00007 -0.00011 -0.01803 0.41561 47 1PZ -0.00006 0.00002 0.00016 0.01131 0.00889 48 18 O 1S 0.00009 0.00013 -0.00006 0.01485 0.14933 49 1PX -0.00107 0.00007 0.00061 0.05902 -0.03815 50 1PY 0.00009 0.00013 -0.00025 -0.01901 -0.20583 51 1PZ 0.00021 -0.00057 0.00037 -0.04142 -0.55653 52 19 C 1S 0.00002 -0.00040 0.00067 0.00193 0.01890 53 1PX 0.00002 -0.00074 0.00153 -0.00156 -0.01976 54 1PY 0.00003 0.00016 -0.00020 0.01746 -0.02906 55 1PZ -0.00010 0.00030 -0.00040 0.00124 0.02360 56 20 H 1S -0.00001 0.00012 -0.00025 0.03689 -0.01050 57 21 H 1S 0.00036 0.00061 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Gross orbital populations: 1 1 1 C 1S 1.11446 2 1PX 0.98180 3 1PY 1.01087 4 1PZ 1.10428 5 2 C 1S 1.12280 6 1PX 1.03809 7 1PY 0.96158 8 1PZ 1.00503 9 3 C 1S 1.12433 10 1PX 0.99882 11 1PY 0.98471 12 1PZ 1.00470 13 4 C 1S 1.12140 14 1PX 1.02790 15 1PY 1.03969 16 1PZ 1.07092 17 5 C 1S 1.09748 18 1PX 0.75320 19 1PY 0.82624 20 1PZ 0.71337 21 6 H 1S 0.81867 22 7 H 1S 0.82794 23 8 H 1S 0.82731 24 9 O 1S 1.85234 25 1PX 1.71530 26 1PY 1.32107 27 1PZ 1.63265 28 10 O 1S 1.84776 29 1PX 1.48012 30 1PY 1.47360 31 1PZ 1.59742 32 11 C 1S 1.10770 33 1PX 1.00003 34 1PY 1.00367 35 1PZ 1.06964 36 12 H 1S 0.83975 37 13 H 1S 0.84520 38 14 H 1S 0.84681 39 15 H 1S 0.82242 40 16 C 1S 1.09483 41 1PX 0.69693 42 1PY 0.75698 43 1PZ 0.83520 44 17 O 1S 1.84333 45 1PX 1.74476 46 1PY 1.43226 47 1PZ 1.39085 48 18 O 1S 1.85207 49 1PX 1.55025 50 1PY 1.72009 51 1PZ 1.31981 52 19 C 1S 1.10724 53 1PX 1.16655 54 1PY 1.07415 55 1PZ 0.85230 56 20 H 1S 0.86984 57 21 H 1S 0.82974 58 22 H 1S 0.83176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112564 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.390293 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818668 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.827940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827306 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.521356 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.398896 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.181041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839745 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845199 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846812 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822418 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.383942 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.411200 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.442219 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.200230 0.000000 0.000000 0.000000 20 H 0.000000 0.869839 0.000000 0.000000 21 H 0.000000 0.000000 0.829738 0.000000 22 H 0.000000 0.000000 0.000000 0.831761 Mulliken charges: 1 1 C -0.211415 2 C -0.127497 3 C -0.112564 4 C -0.259920 5 C 0.609707 6 H 0.181332 7 H 0.172060 8 H 0.172694 9 O -0.521356 10 O -0.398896 11 C -0.181041 12 H 0.160255 13 H 0.154801 14 H 0.153188 15 H 0.177582 16 C 0.616058 17 O -0.411200 18 O -0.442219 19 C -0.200230 20 H 0.130161 21 H 0.170262 22 H 0.168239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030083 2 C 0.044563 3 C 0.060130 4 C -0.082337 5 C 0.609707 9 O -0.521356 10 O -0.398896 11 C 0.287203 16 C 0.616058 17 O -0.411200 18 O -0.442219 19 C 0.268433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2006 Y= 1.2463 Z= -3.8960 Tot= 4.2630 N-N= 4.338989344601D+02 E-N=-7.827428699152D+02 KE=-3.980384397595D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193883 -0.998712 2 O -1.185095 -0.990327 3 O -1.151572 -1.082005 4 O -1.137077 -0.936078 5 O -1.126524 -0.943454 6 O -0.979667 -0.916272 7 O -0.944862 -0.893791 8 O -0.919253 -0.878921 9 O -0.894272 -0.874481 10 O -0.782601 -0.708426 11 O -0.772800 -0.720229 12 O -0.703578 -0.654047 13 O -0.677973 -0.580071 14 O -0.662425 -0.609462 15 O -0.635901 -0.524659 16 O -0.622566 -0.506184 17 O -0.606712 -0.517396 18 O -0.599830 -0.534202 19 O -0.585610 -0.518738 20 O -0.545245 -0.483102 21 O -0.541754 -0.477820 22 O -0.534943 -0.452386 23 O -0.531069 -0.467995 24 O -0.516182 -0.460107 25 O -0.492160 -0.412859 26 O -0.487960 -0.414420 27 O -0.480501 -0.415675 28 O -0.459044 -0.416808 29 O -0.427965 -0.294749 30 O -0.424662 -0.294954 31 O -0.410864 -0.288015 32 O -0.401921 -0.291708 33 O -0.387659 -0.343869 34 V 0.005287 -0.223618 35 V 0.009501 -0.290458 36 V 0.018525 -0.214225 37 V 0.033142 -0.204929 38 V 0.040995 -0.186178 39 V 0.077307 -0.224333 40 V 0.084146 -0.213593 41 V 0.090126 -0.220078 42 V 0.100684 -0.183446 43 V 0.117678 -0.141279 44 V 0.121234 -0.173869 45 V 0.145223 -0.107791 46 V 0.157343 -0.099135 47 V 0.162973 -0.184759 48 V 0.171892 -0.247374 49 V 0.177623 -0.185486 50 V 0.183714 -0.246626 51 V 0.185802 -0.229110 52 V 0.186726 -0.251356 53 V 0.188013 -0.236239 54 V 0.191422 -0.239273 55 V 0.202381 -0.272089 56 V 0.206006 -0.265958 57 V 0.207647 -0.255689 58 V 0.208911 -0.226896 Total kinetic energy from orbitals=-3.980384397595D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H10O4|JHT114|08-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.7065369569,0.4918968327,0.0737 517768|C,-1.1941147147,1.7478836929,0.7759882583|C,-2.4123629981,2.153 3844168,1.1639132212|C,-3.1415811063,0.9621431293,0.5380516248|C,-1.22 41763304,-0.8436744993,0.5728366997|H,-1.5859694618,0.5145307907,-1.03 17847231|H,-0.188568533,2.0827337355,0.8748543751|H,-2.8298390357,2.96 20749289,1.7170881447|O,-1.5359110546,-1.9303532382,0.1379421986|O,-0. 3175185113,-0.6850839613,1.5824528232|C,0.2091424184,-1.9023023627,2.1 851635531|H,1.0450580971,-1.5254612399,2.7842165233|H,-0.5725953088,-2 .3474539537,2.8098607959|H,0.5367985583,-2.6014881061,1.4092535663|H,- 3.7964880005,1.2384275585,-0.3136912322|C,-3.9042166113,0.111041652,1. 5256914509|O,-4.6615432573,-0.9423248578,1.0581096767|O,-3.9778208768, 0.2958088918,2.715186424|C,-4.5861066496,-1.3624806357,-0.322864836|H, -4.9004213595,-0.5587070969,-0.9902850201|H,-3.573861962,-1.7293014371 ,-0.5470244592|H,-5.304249945,-2.1945745004,-0.3457468419||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.1985524|RMSD=3.838e-009|RMSF=9.278e-006| Dipole=0.8065144,0.5347287,-1.369903|PG=C01 [X(C8H10O4)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 22:35:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7065369569,0.4918968327,0.0737517768 C,0,-1.1941147147,1.7478836929,0.7759882583 C,0,-2.4123629981,2.1533844168,1.1639132212 C,0,-3.1415811063,0.9621431293,0.5380516248 C,0,-1.2241763304,-0.8436744993,0.5728366997 H,0,-1.5859694618,0.5145307907,-1.0317847231 H,0,-0.188568533,2.0827337355,0.8748543751 H,0,-2.8298390357,2.9620749289,1.7170881447 O,0,-1.5359110546,-1.9303532382,0.1379421986 O,0,-0.3175185113,-0.6850839613,1.5824528232 C,0,0.2091424184,-1.9023023627,2.1851635531 H,0,1.0450580971,-1.5254612399,2.7842165233 H,0,-0.5725953088,-2.3474539537,2.8098607959 H,0,0.5367985583,-2.6014881061,1.4092535663 H,0,-3.7964880005,1.2384275585,-0.3136912322 C,0,-3.9042166113,0.111041652,1.5256914509 O,0,-4.6615432573,-0.9423248578,1.0581096767 O,0,-3.9778208768,0.2958088918,2.715186424 C,0,-4.5861066496,-1.3624806357,-0.322864836 H,0,-4.9004213595,-0.5587070969,-0.9902850201 H,0,-3.573861962,-1.7293014371,-0.5470244592 H,0,-5.304249945,-2.1945745004,-0.3457468419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5799 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5052 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1123 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3413 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0644 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5305 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.065 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.1094 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.5104 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.2113 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3662 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4568 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.379 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.206 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4454 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0997 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.691 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0125 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 113.8181 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 117.2422 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 112.6119 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.2328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 94.4078 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 128.1902 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 137.3962 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 94.541 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 137.3759 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 128.0701 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 85.3579 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 112.6258 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 118.8857 calculate D2E/DX2 analytically ! ! A16 A(3,4,15) 113.6648 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 114.3148 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 110.1385 calculate D2E/DX2 analytically ! ! A19 A(1,5,9) 126.479 calculate D2E/DX2 analytically ! ! A20 A(1,5,10) 110.7758 calculate D2E/DX2 analytically ! ! A21 A(9,5,10) 122.7016 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 116.6581 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 102.399 calculate D2E/DX2 analytically ! ! A24 A(10,11,13) 108.5145 calculate D2E/DX2 analytically ! ! A25 A(10,11,14) 110.4044 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 111.8776 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 112.2718 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 110.9981 calculate D2E/DX2 analytically ! ! A29 A(4,16,17) 119.077 calculate D2E/DX2 analytically ! ! A30 A(4,16,18) 126.1152 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 114.7039 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 121.1519 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.8105 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 109.8603 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 101.8763 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.7193 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.8968 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.1545 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.3663 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 178.8831 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -119.044 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 60.2054 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,3) 112.4769 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -68.2737 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.3211 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,15) 114.0521 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,16) -114.9567 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) 119.725 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,15) -126.544 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,16) 4.4472 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) -113.7154 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,15) 0.0155 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,16) 131.0068 calculate D2E/DX2 analytically ! ! D16 D(2,1,5,9) 179.5115 calculate D2E/DX2 analytically ! ! D17 D(2,1,5,10) -2.8566 calculate D2E/DX2 analytically ! ! D18 D(4,1,5,9) 79.2479 calculate D2E/DX2 analytically ! ! D19 D(4,1,5,10) -103.1202 calculate D2E/DX2 analytically ! ! D20 D(6,1,5,9) -49.4283 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,10) 128.2036 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.3783 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 179.0571 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -178.7502 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,8) -0.0714 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,1) -0.3658 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,15) -113.0612 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,16) 119.3133 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) -179.2294 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,15) 68.0753 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,16) -59.5503 calculate D2E/DX2 analytically ! ! D32 D(1,4,16,17) -85.2822 calculate D2E/DX2 analytically ! ! D33 D(1,4,16,18) 98.6328 calculate D2E/DX2 analytically ! ! D34 D(3,4,16,17) 176.2155 calculate D2E/DX2 analytically ! ! D35 D(3,4,16,18) 0.1305 calculate D2E/DX2 analytically ! ! D36 D(15,4,16,17) 46.8083 calculate D2E/DX2 analytically ! ! D37 D(15,4,16,18) -129.2767 calculate D2E/DX2 analytically ! ! D38 D(1,5,10,11) 178.4872 calculate D2E/DX2 analytically ! ! D39 D(9,5,10,11) -3.7755 calculate D2E/DX2 analytically ! ! D40 D(5,10,11,12) 168.1577 calculate D2E/DX2 analytically ! ! D41 D(5,10,11,13) -73.4199 calculate D2E/DX2 analytically ! ! D42 D(5,10,11,14) 48.4346 calculate D2E/DX2 analytically ! ! D43 D(4,16,17,19) 9.0271 calculate D2E/DX2 analytically ! ! D44 D(18,16,17,19) -174.4536 calculate D2E/DX2 analytically ! ! D45 D(16,17,19,20) -61.5665 calculate D2E/DX2 analytically ! ! D46 D(16,17,19,21) 63.6443 calculate D2E/DX2 analytically ! ! D47 D(16,17,19,22) -179.5915 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 -1.706537 0.491897 0.073752 2 6 0 -1.194115 1.747884 0.775988 3 6 0 -2.412363 2.153384 1.163913 4 6 0 -3.141581 0.962143 0.538052 5 6 0 -1.224176 -0.843674 0.572837 6 1 0 -1.585969 0.514531 -1.031785 7 1 0 -0.188569 2.082734 0.874854 8 1 0 -2.829839 2.962075 1.717088 9 8 0 -1.535911 -1.930353 0.137942 10 8 0 -0.317519 -0.685084 1.582453 11 6 0 0.209142 -1.902302 2.185164 12 1 0 1.045058 -1.525461 2.784217 13 1 0 -0.572595 -2.347454 2.809861 14 1 0 0.536799 -2.601488 1.409254 15 1 0 -3.796488 1.238428 -0.313691 16 6 0 -3.904217 0.111042 1.525691 17 8 0 -4.661543 -0.942325 1.058110 18 8 0 -3.977821 0.295809 2.715186 19 6 0 -4.586107 -1.362481 -0.322865 20 1 0 -4.900421 -0.558707 -0.990285 21 1 0 -3.573862 -1.729301 -0.547024 22 1 0 -5.304250 -2.194575 -0.345747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527487 0.000000 3 C 2.108835 1.341285 0.000000 4 C 1.579892 2.113440 1.530529 0.000000 5 C 1.505161 2.599682 3.277731 2.634128 0.000000 6 H 1.112322 2.223230 2.861793 2.254921 2.133173 7 H 2.340247 1.064435 2.243615 3.176388 3.118904 8 H 3.172403 2.243997 1.065021 2.342443 4.286163 9 O 2.429100 3.748780 4.300895 3.332386 1.211273 10 O 2.364495 2.708900 3.552527 3.432122 1.366201 11 C 3.722912 4.156773 4.935974 4.705887 2.403059 12 H 4.357480 4.445409 5.302174 5.362964 3.241058 13 H 4.102929 4.614620 5.133365 4.765946 2.773119 14 H 4.047857 4.723782 5.600586 5.195088 2.624983 15 H 2.252846 2.866931 2.221770 1.109370 3.426057 16 C 2.661386 3.253607 2.554931 1.510437 3.000338 17 O 3.428996 4.397713 3.827979 2.491534 3.472854 18 O 3.489177 3.690262 2.882307 2.425534 3.670237 19 C 3.447890 4.731538 4.392833 2.869095 3.517672 20 H 3.526590 4.709224 4.264557 2.782502 4.004914 21 H 2.967488 4.416376 4.399050 2.933962 2.749445 22 H 4.509617 5.804694 5.435700 3.927226 4.394966 6 7 8 9 10 6 H 0.000000 7 H 2.836770 0.000000 8 H 3.885098 2.908420 0.000000 9 O 2.710761 4.296887 5.301302 0.000000 10 O 3.143610 2.859744 4.430762 2.263137 0.000000 11 C 4.405935 4.213739 5.754708 2.690188 1.456795 12 H 5.064162 4.264571 6.024249 3.718616 2.001770 13 H 4.896542 4.849566 5.872001 2.870731 2.082083 14 H 4.491591 4.770081 6.510165 2.522455 2.105341 15 H 2.434354 3.891346 2.833626 3.918591 4.404371 16 C 3.475307 4.256430 3.052755 3.420820 3.674431 17 O 3.993650 5.402968 4.362766 3.404774 4.383111 18 O 4.450684 4.575845 3.069697 4.190574 3.955130 19 C 3.609233 5.713351 5.093885 3.136641 4.723341 20 H 3.484129 5.714675 4.900315 3.804503 5.257181 21 H 3.036691 5.292784 5.262014 2.159362 4.028503 22 H 4.651399 6.779043 6.080216 3.808431 5.555538 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.095226 1.814699 0.000000 14 H 1.094649 1.818429 1.804713 0.000000 15 H 5.670409 6.377827 5.745312 6.040767 0.000000 16 C 4.626897 5.362588 4.335088 5.205189 2.160077 17 O 5.090716 5.990392 4.665031 5.467987 2.717690 18 O 4.758495 5.343323 4.311770 5.521013 3.177343 19 C 5.438385 6.433548 5.185790 5.547930 2.718144 20 H 6.164119 7.108460 6.030821 6.284433 2.214981 21 H 4.669679 5.698521 4.545150 4.635220 2.985201 22 H 6.073584 7.110422 5.689445 6.112565 3.749650 16 17 18 19 20 16 C 0.000000 17 O 1.379042 0.000000 18 O 1.206008 2.178613 0.000000 19 C 2.460366 1.445445 3.514213 0.000000 20 H 2.787674 2.097653 3.913043 1.091007 0.000000 21 H 2.791442 2.092567 3.860864 1.099747 1.823878 22 H 3.283023 1.987967 4.163020 1.099379 1.804042 21 22 21 H 0.000000 22 H 1.803118 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 0.343883 0.719937 -1.089379 2 6 0 0.645636 2.142362 -0.621545 3 6 0 -0.569758 2.335440 -0.088083 4 6 0 -1.085125 0.941248 -0.452972 5 6 0 1.180530 -0.400110 -0.531683 6 1 0 0.306929 0.609226 -2.195561 7 1 0 1.552238 2.690567 -0.724340 8 1 0 -1.082729 3.109518 0.433389 9 8 0 1.069506 -1.578637 -0.788451 10 8 0 2.153945 0.086908 0.294017 11 6 0 3.020198 -0.894589 0.933173 12 1 0 3.820624 -0.269813 1.343787 13 1 0 2.451499 -1.399450 1.721347 14 1 0 3.391740 -1.613292 0.195828 15 1 0 -1.893798 0.950095 -1.212360 16 6 0 -1.494202 0.099451 0.732546 17 8 0 -2.046925 -1.144636 0.512313 18 8 0 -1.448018 0.432610 1.890703 19 6 0 -2.063299 -1.732470 -0.808102 20 1 0 -2.639135 -1.115817 -1.499801 21 1 0 -1.033460 -1.907802 -1.151810 22 1 0 -2.569144 -2.690822 -0.622857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992259 0.8230404 0.6641422 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.649844993046 1.360484524619 -2.058628822405 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 C2 Shell 2 SP 6 bf 5 - 8 1.220076053960 4.048477424564 -1.174550192656 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 C3 Shell 3 SP 6 bf 9 - 12 -1.076687279845 4.413341583476 -0.166452740140 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 C4 Shell 4 SP 6 bf 13 - 16 -2.050589160376 1.778700735276 -0.855992426558 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 C5 Shell 5 SP 6 bf 17 - 20 2.230878443612 -0.756097589222 -1.004735792616 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 21 - 21 0.580012313033 1.151270925963 -4.149008680016 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 H7 Shell 7 S 6 bf 22 - 22 2.933305411832 5.084434062135 -1.368804445597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -2.046060802850 5.876138070622 0.818986182038 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 O9 Shell 9 SP 6 bf 24 - 27 2.021072973652 -2.983191122014 -1.489957119703 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 O10 Shell 10 SP 6 bf 28 - 31 4.070365290654 0.164233120333 0.555612450096 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 C11 Shell 11 SP 6 bf 32 - 35 5.707347567957 -1.690528051237 1.763441776702 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 H12 Shell 12 S 6 bf 36 - 36 7.219932397914 -0.509873325157 2.539388614624 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 H13 Shell 13 S 6 bf 37 - 37 4.632662210509 -2.644577275999 3.252873484872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.409460258323 -3.048679772830 0.370061002535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.578760413842 1.795418513414 -2.291028966489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -2.823633349481 0.187935333609 1.384311919719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 -3.868127858321 -2.163048102903 0.968130459871 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 -2.736357743323 0.817515111410 3.572910726380 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -3.899069816443 -3.273893012544 -1.527092060709 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 -4.987242967629 -2.108588996411 -2.834213938564 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 -1.952956660922 -3.605223658681 -2.176605559361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -4.854977762245 -5.084916288909 -1.177029795222 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 433.8989344601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\jht_4pi_pdt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198552398563 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.85D-01 Max=2.51D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.40D-02 Max=2.04D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.91D-03 Max=4.97D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-03 Max=9.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-04 Max=1.67D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.26D-05 Max=2.98D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=6.91D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.20D-06 Max=6.70D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-07 Max=9.65D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.92D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.89D-09 Max=3.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.56 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 -- -1.19388 -1.18510 -1.15157 -1.13708 -1.12652 Alpha occ. eigenvalues -- -0.97967 -0.94486 -0.91925 -0.89427 -0.78260 Alpha occ. eigenvalues -- -0.77280 -0.70358 -0.67797 -0.66242 -0.63590 Alpha occ. eigenvalues -- -0.62257 -0.60671 -0.59983 -0.58561 -0.54524 Alpha occ. eigenvalues -- -0.54175 -0.53494 -0.53107 -0.51618 -0.49216 Alpha occ. eigenvalues -- -0.48796 -0.48050 -0.45904 -0.42796 -0.42466 Alpha occ. eigenvalues -- -0.41086 -0.40192 -0.38766 Alpha virt. eigenvalues -- 0.00529 0.00950 0.01853 0.03314 0.04099 Alpha virt. eigenvalues -- 0.07731 0.08415 0.09013 0.10068 0.11768 Alpha virt. eigenvalues -- 0.12123 0.14522 0.15734 0.16297 0.17189 Alpha virt. eigenvalues -- 0.17762 0.18371 0.18580 0.18673 0.18801 Alpha virt. eigenvalues -- 0.19142 0.20238 0.20601 0.20765 0.20891 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19388 -1.18510 -1.15157 -1.13708 -1.12652 1 1 C 1S 0.17876 0.08416 0.38346 -0.06219 -0.11727 2 1PX 0.02333 -0.04029 -0.06011 0.05389 0.01771 3 1PY -0.06050 0.05074 0.11457 0.00276 -0.03935 4 1PZ 0.04143 0.03120 0.08004 0.01298 -0.01095 5 2 C 1S 0.07924 0.10207 0.37234 -0.03550 -0.13497 6 1PX -0.02916 -0.04930 -0.14215 0.03094 0.05654 7 1PY -0.03901 -0.02760 -0.09999 0.00474 0.02440 8 1PZ 0.00326 0.01131 0.01357 0.00059 -0.00738 9 3 C 1S 0.07679 0.12886 0.35273 -0.05261 -0.14069 10 1PX 0.01511 0.01047 0.08907 -0.00464 -0.03393 11 1PY -0.04021 -0.05960 -0.12402 0.02289 0.03876 12 1PZ -0.01533 -0.01269 -0.08907 0.01587 0.02857 13 4 C 1S 0.12113 0.18436 0.35548 -0.10958 -0.05848 14 1PX 0.03726 0.01183 0.12803 -0.00337 -0.07534 15 1PY -0.01064 -0.00319 0.07191 0.02160 -0.08610 16 1PZ 0.01498 0.07849 -0.03871 0.00668 0.01730 17 5 C 1S 0.49776 -0.11040 0.05062 0.06193 -0.01571 18 1PX 0.01629 -0.02496 -0.01100 0.20611 0.09275 19 1PY -0.22833 0.11519 0.21614 0.17388 0.06390 20 1PZ -0.01624 0.00916 0.03524 0.17971 0.08650 21 6 H 1S 0.06705 0.02110 0.12632 -0.03485 -0.04367 22 7 H 1S 0.01926 0.02301 0.09695 -0.00342 -0.03483 23 8 H 1S 0.01801 0.03764 0.08616 -0.01289 -0.03868 24 9 O 1S 0.59145 -0.20832 -0.24623 -0.26673 -0.13628 25 1PX 0.03683 -0.01715 -0.01560 0.04722 0.01202 26 1PY 0.30803 -0.09139 -0.05958 -0.07054 -0.04943 27 1PZ 0.07485 -0.02330 -0.01569 0.02193 0.00817 28 10 O 1S 0.26348 -0.05972 0.14530 0.68533 0.30102 29 1PX -0.07552 0.00363 -0.05236 -0.02662 0.00567 30 1PY -0.12642 0.04289 0.01053 -0.15062 -0.06968 31 1PZ -0.07194 0.01087 -0.03477 -0.03358 -0.00025 32 11 C 1S 0.09326 -0.03416 -0.00059 0.22020 0.10905 33 1PX -0.05709 0.01610 -0.01151 -0.10078 -0.04499 34 1PY 0.01839 -0.00565 0.01308 0.09174 0.04400 35 1PZ -0.04650 0.01405 -0.00688 -0.07637 -0.03365 36 12 H 1S 0.02164 -0.00919 -0.00099 0.07522 0.03883 37 13 H 1S 0.03970 -0.01375 -0.00160 0.07889 0.03912 38 14 H 1S 0.04809 -0.01716 -0.00410 0.07996 0.03886 39 15 H 1S 0.03939 0.05578 0.12724 -0.05261 0.00069 40 16 C 1S 0.14445 0.46590 -0.03983 -0.08428 0.16470 41 1PX 0.01233 0.00727 0.02938 0.03163 -0.09849 42 1PY 0.01230 0.07279 0.00019 0.09397 -0.22891 43 1PZ 0.03249 0.25939 -0.21621 0.11037 -0.10699 44 17 O 1S 0.06699 0.11501 0.06324 -0.32633 0.70333 45 1PX 0.02150 0.04897 0.00382 -0.03655 0.07121 46 1PY 0.03594 0.11864 -0.01433 -0.04301 0.09872 47 1PZ -0.00388 0.05293 -0.06720 0.08517 -0.14014 48 18 O 1S 0.13507 0.62885 -0.29847 0.11601 -0.10771 49 1PX 0.00031 -0.01241 0.01559 0.00424 -0.02053 50 1PY -0.02052 -0.08679 0.04468 0.00671 -0.04189 51 1PZ -0.07768 -0.30847 0.09098 -0.01620 0.00326 52 19 C 1S 0.02712 -0.01588 0.07049 -0.14439 0.24968 53 1PX 0.01020 0.00608 0.00315 -0.01226 0.00993 54 1PY 0.01273 0.01745 0.02181 -0.04787 0.09104 55 1PZ 0.00727 0.00366 0.02013 -0.06692 0.14610 56 20 H 1S 0.01342 -0.00035 0.03470 -0.05836 0.09450 57 21 H 1S 0.02659 -0.00509 0.02746 -0.06520 0.08523 58 22 H 1S 0.00635 -0.01202 0.02300 -0.04747 0.08352 6 7 8 9 10 O O O O O Eigenvalues -- -0.97967 -0.94486 -0.91925 -0.89427 -0.78260 1 1 C 1S -0.21715 0.01225 0.00001 0.40943 -0.22654 2 1PX -0.15445 0.01612 -0.11886 0.07649 0.15832 3 1PY 0.13224 0.01184 -0.15584 -0.11608 -0.11864 4 1PZ -0.01726 -0.01246 0.01467 -0.06362 0.15569 5 2 C 1S 0.06046 0.04088 -0.40383 -0.05016 0.03847 6 1PX -0.10417 -0.00183 0.03561 0.10408 -0.02411 7 1PY 0.07543 0.00401 -0.05761 -0.13611 0.13050 8 1PZ 0.04181 -0.00047 -0.02416 -0.09910 0.12718 9 3 C 1S 0.22298 0.01560 -0.19693 -0.30582 0.24463 10 1PX -0.00482 0.02224 -0.20759 0.01354 0.00313 11 1PY -0.02348 0.01545 -0.10454 -0.02630 0.11786 12 1PZ -0.01855 -0.00540 0.05368 -0.01934 0.09893 13 4 C 1S 0.16201 -0.08456 0.42255 -0.08611 -0.09652 14 1PX -0.04098 0.03104 -0.13994 0.09703 -0.07112 15 1PY 0.07333 0.04497 -0.16692 -0.11209 0.02224 16 1PZ 0.03195 -0.04273 0.07442 -0.09924 0.19941 17 5 C 1S -0.32436 -0.00842 0.03060 0.15410 0.30427 18 1PX 0.00086 -0.00532 -0.03629 -0.16555 0.06653 19 1PY -0.23852 0.00817 0.02913 0.14527 0.06262 20 1PZ -0.00580 -0.00451 0.01283 -0.13935 0.08509 21 6 H 1S -0.08860 0.01214 0.00491 0.21798 -0.18903 22 7 H 1S 0.00217 0.01905 -0.18688 -0.01067 0.03790 23 8 H 1S 0.09130 0.00639 -0.06748 -0.16071 0.19205 24 9 O 1S 0.18397 -0.00506 -0.06417 -0.18030 -0.27402 25 1PX 0.01298 -0.02212 -0.02606 -0.04420 0.06222 26 1PY -0.08195 -0.01238 0.00712 0.06844 0.18078 27 1PZ 0.00847 -0.00732 0.00104 -0.03951 0.09010 28 10 O 1S -0.04038 0.00810 0.02728 -0.23530 -0.30092 29 1PX 0.30691 0.00797 -0.01832 0.08946 -0.25381 30 1PY -0.12923 0.00116 -0.00277 -0.05180 -0.11111 31 1PZ 0.24546 0.00605 -0.00237 0.06247 -0.20000 32 11 C 1S 0.49927 0.01355 -0.02854 0.43498 0.17840 33 1PX 0.00073 0.00046 -0.00741 0.07771 0.07694 34 1PY 0.04113 0.00305 0.00527 -0.06048 -0.21587 35 1PZ 0.00275 0.00069 -0.00211 0.05737 0.05274 36 12 H 1S 0.23375 0.00726 -0.01477 0.22176 0.05940 37 13 H 1S 0.21165 0.00549 -0.01288 0.21160 0.13928 38 14 H 1S 0.20770 0.00465 -0.01595 0.20969 0.15805 39 15 H 1S 0.07467 -0.02202 0.21682 -0.03941 -0.09041 40 16 C 1S 0.04800 -0.20779 0.27491 -0.04972 0.12123 41 1PX 0.00541 0.06836 0.07621 0.00515 0.00768 42 1PY 0.04795 0.15079 0.16942 -0.05647 0.02495 43 1PZ -0.05912 0.12474 -0.24011 0.05004 -0.04490 44 17 O 1S -0.03416 -0.13547 -0.30755 0.01703 -0.07137 45 1PX -0.00128 -0.09141 0.03282 0.00903 0.02545 46 1PY 0.00843 -0.31076 0.07175 -0.00184 0.05957 47 1PZ -0.01479 -0.26526 -0.07742 0.02707 -0.01515 48 18 O 1S -0.05158 0.26273 -0.17119 0.05623 -0.12325 49 1PX 0.00187 0.02629 0.02215 0.00162 0.00311 50 1PY 0.01916 0.05565 0.04935 -0.02582 0.00082 51 1PZ -0.01375 0.03518 -0.10017 0.02448 -0.08360 52 19 C 1S 0.01321 0.62101 0.13956 -0.03515 0.06912 53 1PX -0.00127 -0.02539 0.01458 0.01038 -0.00592 54 1PY 0.00349 -0.05177 0.01091 -0.00104 -0.00926 55 1PZ -0.00847 -0.01021 -0.10291 0.00103 -0.04182 56 20 H 1S 0.01222 0.27628 0.10684 -0.02012 0.04257 57 21 H 1S 0.00612 0.26642 0.08857 -0.00490 0.02502 58 22 H 1S 0.00401 0.30330 0.04660 -0.01755 0.03427 11 12 13 14 15 O O O O O Eigenvalues -- -0.77280 -0.70358 -0.67797 -0.66242 -0.63590 1 1 C 1S 0.00475 0.11913 0.00354 0.01307 -0.10559 2 1PX 0.11341 0.04147 0.12814 -0.14345 -0.12880 3 1PY 0.11144 -0.22098 -0.14142 0.08865 -0.10643 4 1PZ -0.00676 -0.12023 0.15129 0.27417 0.10008 5 2 C 1S 0.36128 -0.21469 0.05304 -0.12739 0.10165 6 1PX 0.18483 -0.18572 0.10775 -0.22911 0.03926 7 1PY 0.05943 0.03317 0.03277 -0.20999 0.17698 8 1PZ -0.03625 0.07210 0.08798 0.07470 0.04749 9 3 C 1S -0.18293 0.31857 0.00827 -0.04362 -0.04821 10 1PX 0.22357 -0.12439 0.03748 0.10193 0.11794 11 1PY 0.05261 0.20396 0.02022 -0.20451 0.03464 12 1PZ -0.03440 0.11674 0.13565 -0.04905 -0.06498 13 4 C 1S -0.18240 -0.17509 -0.05189 -0.05975 0.07805 14 1PX -0.02195 0.06994 0.07247 0.35479 -0.03875 15 1PY -0.18954 0.08643 -0.13006 0.03075 -0.09569 16 1PZ 0.09713 -0.00305 0.33570 0.07509 -0.15219 17 5 C 1S -0.09315 0.03238 0.02229 -0.03853 0.11417 18 1PX -0.01025 -0.18578 -0.22732 -0.09254 -0.24395 19 1PY -0.00415 0.06052 0.07743 -0.00303 -0.17565 20 1PZ -0.01867 -0.18467 -0.10437 0.23670 0.10119 21 6 H 1S 0.00114 0.14072 -0.08711 -0.17606 -0.10566 22 7 H 1S 0.28290 -0.19434 0.08975 -0.26201 0.12813 23 8 H 1S -0.13584 0.31730 0.04337 -0.16344 -0.06609 24 9 O 1S 0.10679 -0.04338 0.03021 0.08459 -0.30720 25 1PX -0.03056 -0.14253 -0.16364 -0.10469 -0.17647 26 1PY -0.07538 0.06875 0.02365 -0.12689 0.34379 27 1PZ -0.02884 -0.12446 -0.07846 0.16441 0.20291 28 10 O 1S 0.06366 0.13286 0.11563 -0.02303 -0.02216 29 1PX 0.06183 0.19530 0.13553 -0.19089 0.03206 30 1PY 0.05664 0.08579 0.16112 -0.02523 -0.16813 31 1PZ 0.04585 0.14149 0.17946 0.11218 0.33972 32 11 C 1S -0.02109 -0.03390 -0.00410 0.01133 -0.05714 33 1PX -0.00269 -0.00986 0.01991 -0.06781 -0.22007 34 1PY 0.04594 0.17437 0.16663 -0.06637 0.16987 35 1PZ -0.00154 -0.00354 0.06009 0.09251 0.05991 36 12 H 1S 0.00369 0.03741 0.08041 -0.02721 -0.05770 37 13 H 1S -0.02133 -0.06388 -0.02825 0.08874 0.01902 38 14 H 1S -0.02647 -0.08884 -0.09157 -0.02073 -0.18000 39 15 H 1S -0.10829 -0.10425 -0.21218 -0.23421 0.12573 40 16 C 1S 0.28423 0.02122 0.10136 0.00832 -0.08374 41 1PX -0.02335 -0.06050 0.22005 0.16229 0.00606 42 1PY -0.10713 -0.17817 0.24693 -0.15158 -0.09650 43 1PZ -0.05612 0.09195 -0.10010 0.08871 -0.05888 44 17 O 1S -0.26139 -0.06745 0.06610 -0.00266 -0.03250 45 1PX 0.13392 0.09428 -0.00378 0.18230 0.07511 46 1PY 0.28152 0.17494 -0.27850 -0.02820 0.06514 47 1PZ 0.05668 0.15228 -0.20612 0.12308 -0.02396 48 18 O 1S -0.23300 -0.08995 -0.07351 -0.08032 0.17952 49 1PX -0.02221 -0.04010 0.15403 0.12330 0.01473 50 1PY -0.10907 -0.12653 0.15617 -0.13947 -0.01116 51 1PZ -0.16254 -0.02936 -0.13894 -0.03512 0.21271 52 19 C 1S 0.17040 0.08707 -0.09713 0.05071 -0.02032 53 1PX 0.04080 0.05435 0.04317 0.11525 0.07371 54 1PY -0.01992 -0.05275 0.00197 -0.12068 0.07931 55 1PZ -0.22438 -0.18006 0.28045 -0.04417 -0.04890 56 20 H 1S 0.14209 0.07343 -0.18465 -0.04932 0.02005 57 21 H 1S 0.14341 0.12239 -0.06413 0.11573 0.03938 58 22 H 1S 0.05916 0.03769 -0.03385 0.05333 -0.08101 16 17 18 19 20 O O O O O Eigenvalues -- -0.62257 -0.60671 -0.59983 -0.58561 -0.54524 1 1 C 1S -0.01572 0.00366 -0.13051 0.10876 -0.08394 2 1PX 0.06497 -0.08078 0.01865 -0.00333 0.08123 3 1PY -0.10107 -0.03374 -0.02893 0.04381 0.15640 4 1PZ 0.12493 -0.13360 0.30983 -0.05938 -0.18010 5 2 C 1S 0.00468 0.00335 0.00446 -0.04495 -0.00136 6 1PX 0.11751 0.03718 -0.10862 -0.17241 -0.16624 7 1PY 0.04887 0.11223 -0.05485 -0.09870 -0.06363 8 1PZ 0.03539 -0.01726 0.12224 0.03570 -0.06655 9 3 C 1S 0.03381 0.03263 -0.03641 0.04140 0.00698 10 1PX -0.07112 -0.01525 0.14144 0.10188 0.03985 11 1PY 0.10497 0.13722 -0.18477 0.06446 -0.09845 12 1PZ 0.06833 0.03145 -0.07243 0.05102 -0.15326 13 4 C 1S 0.05488 0.02625 0.05836 -0.16194 -0.06787 14 1PX -0.12110 -0.00052 0.05912 0.14455 -0.11671 15 1PY -0.03277 -0.11906 0.02634 -0.12882 0.16431 16 1PZ -0.09603 -0.05605 0.01971 0.15005 -0.03313 17 5 C 1S -0.01888 -0.04570 0.07476 -0.05575 0.02450 18 1PX -0.14750 0.12747 0.02259 0.03672 0.16691 19 1PY 0.20969 -0.00231 0.04329 -0.00583 -0.09409 20 1PZ 0.12700 -0.02531 -0.20324 0.03506 -0.09270 21 6 H 1S -0.08064 0.09839 -0.27414 0.08943 0.07145 22 7 H 1S 0.08452 0.06247 -0.08460 -0.16413 -0.11992 23 8 H 1S 0.11278 0.09828 -0.17940 0.03835 -0.11562 24 9 O 1S 0.27634 0.02037 -0.04583 0.04435 -0.10250 25 1PX -0.21567 0.06579 0.03002 0.07742 0.17861 26 1PY -0.30254 -0.07757 0.14309 -0.10006 0.22975 27 1PZ -0.00439 -0.04654 -0.18986 0.03435 -0.11725 28 10 O 1S 0.10599 -0.02647 0.05823 -0.05010 0.04972 29 1PX -0.30560 0.04798 0.25081 -0.00219 -0.12283 30 1PY 0.32623 -0.07757 0.20768 -0.16031 0.20934 31 1PZ 0.05736 -0.19460 -0.22963 0.04055 0.02494 32 11 C 1S 0.07775 -0.00175 0.01620 -0.01653 0.00293 33 1PX 0.10686 0.04991 0.34165 -0.14706 0.04582 34 1PY -0.10927 -0.09531 0.13404 -0.05350 0.11724 35 1PZ 0.29953 -0.16897 -0.15274 -0.06702 0.44522 36 12 H 1S 0.12782 -0.05605 0.19016 -0.12168 0.19580 37 13 H 1S 0.17955 -0.06881 -0.22070 0.02495 0.17440 38 14 H 1S -0.01839 0.12634 0.09555 0.01209 -0.24877 39 15 H 1S 0.13530 0.03335 -0.00746 -0.21153 0.04057 40 16 C 1S -0.09433 -0.00766 -0.06861 0.03104 0.02221 41 1PX -0.07897 0.28443 -0.03363 -0.03739 -0.01088 42 1PY -0.06043 -0.15053 -0.08589 0.03301 0.00341 43 1PZ -0.08155 -0.07866 -0.07433 -0.15767 0.07053 44 17 O 1S -0.02175 -0.07464 -0.02255 -0.12064 -0.08098 45 1PX 0.01515 0.46293 0.01853 -0.07187 0.15903 46 1PY 0.11658 -0.09395 0.13739 0.24836 -0.01810 47 1PZ -0.02729 -0.11673 -0.01192 -0.40613 -0.22503 48 18 O 1S 0.19395 0.13448 0.16018 0.13785 -0.08013 49 1PX -0.05472 0.27094 -0.01426 -0.00556 -0.02043 50 1PY 0.04365 -0.06411 0.00692 0.14539 -0.03968 51 1PZ 0.23957 0.16755 0.22865 0.12706 -0.14501 52 19 C 1S -0.02752 -0.01945 0.01067 -0.01973 0.01242 53 1PX 0.06658 0.41404 -0.00344 -0.09687 0.19713 54 1PY 0.10955 0.01384 0.09933 0.44763 0.15075 55 1PZ -0.07682 0.08149 -0.10468 -0.01376 0.09215 56 20 H 1S 0.04138 -0.18543 0.08754 0.18865 -0.05207 57 21 H 1S 0.05147 0.21627 0.00889 -0.12262 0.07205 58 22 H 1S -0.10413 -0.13545 -0.06349 -0.24946 -0.14196 21 22 23 24 25 O O O O O Eigenvalues -- -0.54175 -0.53494 -0.53107 -0.51618 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0.00883 18 1PX 0.01258 0.01291 0.07517 -0.00319 -0.03209 19 1PY 0.00917 -0.02393 0.08198 0.09720 -0.08153 20 1PZ 0.01752 -0.03259 0.06831 0.01605 -0.03120 21 6 H 1S -0.11494 0.02128 -0.02642 -0.01491 -0.00343 22 7 H 1S -0.16950 0.03304 -0.02741 0.00534 0.01302 23 8 H 1S 0.15924 -0.03194 0.03637 -0.02077 -0.01683 24 9 O 1S 0.00661 -0.00920 0.02641 0.02704 -0.02422 25 1PX -0.00268 0.00123 -0.01938 0.04330 0.01493 26 1PY 0.01152 -0.02172 0.03449 0.07088 -0.04789 27 1PZ -0.00050 0.00631 -0.01226 0.02221 0.00119 28 10 O 1S -0.00588 0.00380 -0.00686 -0.00147 0.01951 29 1PX -0.01542 -0.05083 0.10861 0.01596 -0.05774 30 1PY 0.00767 0.00227 0.02784 -0.01464 0.05225 31 1PZ -0.00222 0.05483 0.09345 0.00824 -0.04989 32 11 C 1S 0.01639 0.04308 -0.01193 0.00940 0.61831 33 1PX 0.09843 0.40752 -0.23161 -0.00420 0.08936 34 1PY 0.09086 0.01655 -0.54473 -0.03811 -0.11138 35 1PZ -0.03552 -0.49055 -0.23564 0.00138 0.12898 36 12 H 1S -0.12059 -0.15024 0.55790 0.01728 -0.42039 37 13 H 1S 0.10841 0.54794 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0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.69693 42 1PY 0.00000 0.75698 43 1PZ 0.00000 0.00000 0.83520 44 17 O 1S 0.00000 0.00000 0.00000 1.84333 45 1PX 0.00000 0.00000 0.00000 0.00000 1.74476 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.43226 47 1PZ 0.00000 1.39085 48 18 O 1S 0.00000 0.00000 1.85207 49 1PX 0.00000 0.00000 0.00000 1.55025 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72009 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.31981 52 19 C 1S 0.00000 1.10724 53 1PX 0.00000 0.00000 1.16655 54 1PY 0.00000 0.00000 0.00000 1.07415 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.85230 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.86984 57 21 H 1S 0.00000 0.82974 58 22 H 1S 0.00000 0.00000 0.83176 Gross orbital populations: 1 1 1 C 1S 1.11446 2 1PX 0.98180 3 1PY 1.01087 4 1PZ 1.10428 5 2 C 1S 1.12280 6 1PX 1.03809 7 1PY 0.96158 8 1PZ 1.00503 9 3 C 1S 1.12433 10 1PX 0.99882 11 1PY 0.98471 12 1PZ 1.00470 13 4 C 1S 1.12140 14 1PX 1.02790 15 1PY 1.03969 16 1PZ 1.07092 17 5 C 1S 1.09748 18 1PX 0.75320 19 1PY 0.82624 20 1PZ 0.71337 21 6 H 1S 0.81867 22 7 H 1S 0.82794 23 8 H 1S 0.82731 24 9 O 1S 1.85234 25 1PX 1.71530 26 1PY 1.32107 27 1PZ 1.63265 28 10 O 1S 1.84776 29 1PX 1.48012 30 1PY 1.47360 31 1PZ 1.59742 32 11 C 1S 1.10770 33 1PX 1.00003 34 1PY 1.00367 35 1PZ 1.06964 36 12 H 1S 0.83975 37 13 H 1S 0.84520 38 14 H 1S 0.84681 39 15 H 1S 0.82242 40 16 C 1S 1.09483 41 1PX 0.69693 42 1PY 0.75698 43 1PZ 0.83520 44 17 O 1S 1.84333 45 1PX 1.74476 46 1PY 1.43226 47 1PZ 1.39085 48 18 O 1S 1.85207 49 1PX 1.55025 50 1PY 1.72009 51 1PZ 1.31981 52 19 C 1S 1.10724 53 1PX 1.16655 54 1PY 1.07415 55 1PZ 0.85230 56 20 H 1S 0.86984 57 21 H 1S 0.82974 58 22 H 1S 0.83176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112564 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.390293 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818668 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.827940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827306 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.521356 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.398896 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.181041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839745 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845199 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846812 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822418 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.383942 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.411200 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.442219 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.200230 0.000000 0.000000 0.000000 20 H 0.000000 0.869839 0.000000 0.000000 21 H 0.000000 0.000000 0.829738 0.000000 22 H 0.000000 0.000000 0.000000 0.831761 Mulliken charges: 1 1 C -0.211415 2 C -0.127497 3 C -0.112564 4 C -0.259920 5 C 0.609707 6 H 0.181332 7 H 0.172060 8 H 0.172694 9 O -0.521356 10 O -0.398896 11 C -0.181041 12 H 0.160255 13 H 0.154801 14 H 0.153188 15 H 0.177582 16 C 0.616058 17 O -0.411200 18 O -0.442219 19 C -0.200230 20 H 0.130161 21 H 0.170262 22 H 0.168239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030083 2 C 0.044563 3 C 0.060130 4 C -0.082337 5 C 0.609707 9 O -0.521356 10 O -0.398896 11 C 0.287203 16 C 0.616058 17 O -0.411200 18 O -0.442219 19 C 0.268433 APT charges: 1 1 C -0.329235 2 C -0.131165 3 C -0.105511 4 C -0.405972 5 C 1.325589 6 H 0.160878 7 H 0.207009 8 H 0.206006 9 O -0.824447 10 O -0.779466 11 C -0.105076 12 H 0.158176 13 H 0.141218 14 H 0.150373 15 H 0.162351 16 C 1.396211 17 O -0.766266 18 O -0.780010 19 C -0.171573 20 H 0.124674 21 H 0.187884 22 H 0.178390 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.168357 2 C 0.075844 3 C 0.100495 4 C -0.243621 5 C 1.325589 9 O -0.824447 10 O -0.779466 11 C 0.344691 16 C 1.396211 17 O -0.766266 18 O -0.780010 19 C 0.319375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2006 Y= 1.2463 Z= -3.8960 Tot= 4.2630 N-N= 4.338989344601D+02 E-N=-7.827428699209D+02 KE=-3.980384397406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193883 -0.998712 2 O -1.185095 -0.990327 3 O -1.151572 -1.082005 4 O -1.137077 -0.936078 5 O -1.126524 -0.943454 6 O -0.979667 -0.916272 7 O -0.944862 -0.893791 8 O -0.919253 -0.878921 9 O -0.894272 -0.874481 10 O -0.782601 -0.708426 11 O -0.772800 -0.720229 12 O -0.703578 -0.654047 13 O -0.677973 -0.580071 14 O -0.662425 -0.609462 15 O -0.635901 -0.524659 16 O -0.622566 -0.506184 17 O -0.606712 -0.517396 18 O -0.599830 -0.534202 19 O -0.585610 -0.518738 20 O -0.545245 -0.483102 21 O -0.541754 -0.477820 22 O -0.534943 -0.452386 23 O -0.531069 -0.467995 24 O -0.516182 -0.460107 25 O -0.492160 -0.412859 26 O -0.487960 -0.414420 27 O -0.480501 -0.415675 28 O -0.459044 -0.416808 29 O -0.427965 -0.294749 30 O -0.424662 -0.294954 31 O -0.410864 -0.288015 32 O -0.401921 -0.291708 33 O -0.387659 -0.343869 34 V 0.005287 -0.223618 35 V 0.009501 -0.290458 36 V 0.018525 -0.214225 37 V 0.033142 -0.204929 38 V 0.040995 -0.186178 39 V 0.077307 -0.224333 40 V 0.084146 -0.213593 41 V 0.090126 -0.220078 42 V 0.100684 -0.183446 43 V 0.117678 -0.141279 44 V 0.121234 -0.173869 45 V 0.145223 -0.107791 46 V 0.157343 -0.099135 47 V 0.162973 -0.184759 48 V 0.171892 -0.247374 49 V 0.177623 -0.185486 50 V 0.183714 -0.246626 51 V 0.185802 -0.229110 52 V 0.186726 -0.251356 53 V 0.188013 -0.236239 54 V 0.191422 -0.239273 55 V 0.202381 -0.272089 56 V 0.206006 -0.265958 57 V 0.207647 -0.255689 58 V 0.208911 -0.226896 Total kinetic energy from orbitals=-3.980384397406D+01 Exact polarizability: 77.956 5.108 80.380 1.444 12.615 68.339 Approx polarizability: 52.992 6.247 62.678 2.761 15.313 54.544 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 --- -1.3647 -0.9813 -0.7465 0.0353 0.1461 0.2665 Low frequencies --- 25.5239 38.4614 65.2875 Diagonal vibrational polarizability: 142.9982226 30.4196015 81.6375086 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 -- 25.5239 38.4614 65.2875 Red. masses -- 5.2961 1.0788 6.6170 Frc consts -- 0.0020 0.0009 0.0166 IR Inten -- 3.6088 0.3467 3.6642 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.07 0.00 0.01 -0.01 -0.01 -0.01 -0.05 2 6 0.01 -0.01 0.09 0.00 0.00 0.00 -0.02 0.01 -0.09 3 6 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 -0.02 -0.04 4 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 5 6 0.02 -0.01 0.10 0.00 0.00 -0.01 -0.02 0.02 0.02 6 1 0.10 0.00 0.06 -0.01 0.01 -0.01 -0.01 -0.06 -0.04 7 1 0.01 -0.01 0.14 0.00 0.01 -0.01 -0.04 0.03 -0.14 8 1 -0.05 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 9 8 -0.11 -0.03 0.28 0.01 0.01 -0.03 -0.06 0.00 0.14 10 8 0.20 0.04 -0.14 -0.01 0.00 0.00 -0.02 0.08 -0.01 11 6 0.24 0.06 -0.16 -0.04 0.01 0.04 -0.09 0.12 0.16 12 1 0.40 0.06 -0.44 0.26 -0.06 -0.44 -0.22 0.17 0.33 13 1 0.36 0.26 0.06 0.08 0.44 0.40 -0.22 0.07 0.04 14 1 0.01 -0.11 -0.11 -0.45 -0.36 0.18 0.10 0.16 0.22 15 1 0.04 -0.01 -0.06 0.00 0.00 0.01 -0.02 -0.04 0.02 16 6 -0.07 -0.02 -0.04 0.01 -0.01 0.00 0.12 -0.08 -0.01 17 8 -0.15 0.03 -0.08 0.01 -0.01 0.00 -0.11 0.02 -0.06 18 8 -0.09 -0.04 -0.03 0.02 -0.01 0.00 0.41 -0.23 0.02 19 6 -0.07 0.02 -0.07 0.00 0.00 0.00 -0.19 0.10 -0.10 20 1 0.02 0.04 -0.13 -0.01 0.00 0.00 -0.17 0.18 -0.04 21 1 -0.04 -0.03 0.02 0.00 0.01 -0.02 -0.21 0.05 -0.13 22 1 -0.12 0.04 -0.11 0.01 0.00 -0.01 -0.25 0.12 -0.14 4 5 6 A A A Frequencies -- 95.2789 115.1930 123.1048 Red. masses -- 3.6434 5.0073 1.4789 Frc consts -- 0.0195 0.0391 0.0132 IR Inten -- 1.9434 1.0062 1.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.05 0.03 -0.02 0.04 0.01 -0.03 0.01 2 6 0.08 -0.10 -0.13 -0.02 -0.01 0.04 0.01 -0.02 0.00 3 6 0.19 -0.03 0.10 -0.06 -0.02 -0.05 0.00 -0.01 -0.02 4 6 0.02 0.03 0.11 0.00 -0.05 -0.03 0.00 -0.02 -0.01 5 6 -0.02 -0.06 -0.04 0.08 -0.01 0.00 0.02 -0.02 0.02 6 1 -0.21 -0.17 -0.03 0.06 -0.01 0.03 0.02 -0.03 0.01 7 1 0.09 -0.16 -0.30 -0.03 0.01 0.09 0.01 -0.03 0.01 8 1 0.34 -0.01 0.22 -0.12 -0.02 -0.11 -0.01 0.00 -0.04 9 8 0.08 -0.07 -0.02 0.22 0.02 -0.18 0.06 -0.01 -0.03 10 8 -0.08 0.06 -0.03 -0.04 -0.02 0.14 -0.02 0.00 0.05 11 6 0.02 0.18 0.01 0.13 0.02 -0.04 0.06 0.03 -0.01 12 1 -0.04 0.29 -0.03 0.15 0.05 -0.14 0.06 0.07 -0.05 13 1 0.08 0.16 0.04 0.28 -0.05 0.03 0.13 0.01 0.02 14 1 0.10 0.18 0.05 0.06 0.06 -0.12 0.05 0.05 -0.03 15 1 -0.05 0.17 0.17 0.04 -0.11 -0.07 0.01 -0.02 -0.02 16 6 -0.04 0.00 0.07 -0.04 0.01 0.00 -0.01 0.00 0.00 17 8 -0.03 0.01 -0.03 -0.31 0.12 0.01 0.02 -0.01 0.01 18 8 -0.13 -0.05 0.08 0.08 -0.01 0.00 -0.02 0.01 0.00 19 6 0.02 0.09 -0.07 -0.08 -0.04 0.08 -0.13 0.06 -0.02 20 1 0.21 0.21 -0.11 0.27 0.01 -0.17 -0.60 -0.10 0.22 21 1 0.04 -0.06 0.06 -0.02 -0.31 0.40 -0.18 0.47 -0.36 22 1 -0.16 0.16 -0.18 -0.37 0.11 0.05 0.30 -0.15 0.06 7 8 9 A A A Frequencies -- 148.7399 177.2661 179.5471 Red. masses -- 3.5523 2.6671 3.2258 Frc consts -- 0.0463 0.0494 0.0613 IR Inten -- 4.8752 2.5042 6.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.02 0.00 0.01 0.02 -0.01 0.02 2 6 -0.05 0.01 -0.08 0.04 -0.06 0.18 -0.08 0.04 -0.09 3 6 -0.06 0.06 -0.12 -0.02 -0.03 0.04 -0.09 -0.01 -0.08 4 6 -0.05 0.03 0.00 -0.01 -0.01 -0.07 0.01 -0.07 0.04 5 6 -0.07 -0.02 0.11 -0.03 -0.06 -0.03 0.10 0.03 -0.01 6 1 -0.03 -0.12 0.05 0.10 0.12 0.00 -0.03 -0.06 0.02 7 1 -0.05 0.00 -0.12 0.09 -0.11 0.36 -0.14 0.12 -0.17 8 1 -0.07 0.12 -0.21 -0.05 -0.05 0.02 -0.14 0.00 -0.13 9 8 -0.02 -0.02 0.06 -0.02 -0.05 -0.04 0.10 0.03 -0.03 10 8 -0.13 -0.04 0.19 -0.05 0.00 -0.03 0.17 0.00 -0.06 11 6 0.11 -0.05 -0.13 0.03 0.13 0.03 -0.02 -0.09 0.07 12 1 0.18 -0.05 -0.29 -0.04 0.23 0.01 -0.01 -0.17 0.17 13 1 0.34 -0.16 -0.03 0.07 0.12 0.05 -0.19 -0.01 0.01 14 1 -0.04 0.04 -0.30 0.11 0.13 0.08 0.00 -0.14 0.14 15 1 -0.06 -0.03 0.01 0.01 0.00 -0.09 0.02 -0.15 0.03 16 6 0.03 0.02 0.02 0.02 0.00 -0.05 -0.01 -0.02 0.07 17 8 0.14 -0.03 -0.03 0.13 -0.06 0.04 0.06 -0.05 0.05 18 8 0.05 -0.02 0.03 0.02 0.08 -0.07 -0.11 0.00 0.06 19 6 0.05 0.11 -0.09 -0.14 0.01 0.01 -0.13 0.14 -0.04 20 1 0.27 0.32 -0.08 0.12 0.26 0.02 0.10 0.42 0.02 21 1 0.04 -0.12 -0.02 -0.19 -0.36 0.03 -0.17 -0.13 -0.02 22 1 -0.21 0.23 -0.22 -0.52 0.21 -0.03 -0.46 0.29 -0.19 10 11 12 A A A Frequencies -- 219.7783 283.7166 302.8253 Red. masses -- 3.7646 4.6540 4.0222 Frc consts -- 0.1071 0.2207 0.2173 IR Inten -- 2.3612 15.3171 10.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.08 -0.09 -0.06 -0.08 -0.11 -0.03 0.10 2 6 0.05 0.09 -0.14 -0.03 -0.11 0.06 0.07 -0.06 0.05 3 6 0.13 -0.02 0.09 0.00 -0.13 0.14 0.04 0.18 -0.10 4 6 0.09 0.00 0.00 -0.08 -0.04 -0.07 -0.11 0.19 0.03 5 6 0.02 0.11 0.03 0.01 0.06 0.00 -0.02 0.00 0.05 6 1 0.04 -0.01 -0.07 -0.06 -0.05 -0.07 -0.14 -0.06 0.10 7 1 -0.02 0.16 -0.29 0.00 -0.15 0.12 0.19 -0.23 0.13 8 1 0.19 -0.10 0.27 0.08 -0.21 0.33 0.09 0.35 -0.30 9 8 -0.04 0.11 0.05 0.23 0.00 0.17 0.16 -0.01 0.02 10 8 -0.04 0.05 0.13 -0.01 0.14 0.01 0.06 0.05 -0.06 11 6 0.01 -0.05 -0.06 -0.15 -0.11 -0.14 -0.06 -0.04 -0.02 12 1 0.09 -0.12 -0.10 -0.01 -0.35 -0.09 -0.02 -0.14 0.03 13 1 0.08 -0.10 -0.05 -0.24 -0.11 -0.20 -0.16 -0.01 -0.07 14 1 -0.11 0.00 -0.18 -0.34 -0.10 -0.25 -0.10 -0.07 -0.02 15 1 0.08 0.10 0.01 -0.09 0.07 -0.04 -0.11 0.22 0.03 16 6 0.03 -0.06 -0.06 -0.03 0.00 -0.04 -0.06 0.08 -0.04 17 8 0.03 -0.07 0.01 -0.01 -0.02 0.03 0.08 0.02 -0.07 18 8 -0.07 -0.03 -0.06 0.09 0.13 -0.08 0.00 -0.14 0.02 19 6 -0.20 -0.16 0.06 0.03 0.09 -0.03 -0.10 -0.16 0.03 20 1 -0.13 -0.10 0.05 0.04 0.15 0.01 -0.12 -0.23 -0.01 21 1 -0.25 -0.37 0.01 0.04 0.13 0.00 -0.14 -0.28 -0.03 22 1 -0.39 -0.04 0.18 0.03 0.07 -0.13 -0.16 -0.09 0.25 13 14 15 A A A Frequencies -- 361.7101 430.3300 486.4406 Red. masses -- 4.2216 5.2129 5.4714 Frc consts -- 0.3254 0.5688 0.7628 IR Inten -- 9.5512 7.0721 6.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.06 0.07 0.06 0.03 -0.06 -0.08 -0.14 2 6 0.12 0.01 0.11 -0.16 0.21 -0.04 -0.07 -0.16 0.03 3 6 -0.01 0.00 -0.18 -0.11 0.05 0.15 -0.07 -0.17 0.04 4 6 0.14 -0.10 0.00 0.09 0.04 0.05 -0.04 -0.08 -0.08 5 6 0.01 0.00 -0.10 -0.03 -0.15 -0.08 0.05 0.07 -0.01 6 1 0.15 0.23 -0.08 0.09 0.14 0.02 -0.06 -0.12 -0.12 7 1 0.16 -0.02 0.35 -0.33 0.43 -0.28 -0.03 -0.21 0.20 8 1 -0.17 0.06 -0.43 -0.16 -0.08 0.30 -0.02 -0.26 0.22 9 8 0.02 -0.03 0.08 0.17 -0.23 0.12 -0.07 0.09 -0.02 10 8 -0.13 0.11 -0.01 -0.09 -0.10 -0.07 0.05 0.02 0.06 11 6 -0.15 0.03 -0.13 -0.03 0.01 -0.02 0.05 -0.02 0.04 12 1 -0.07 -0.08 -0.13 -0.08 0.09 -0.07 0.06 -0.04 0.04 13 1 -0.14 -0.01 -0.15 0.01 0.01 0.01 0.06 -0.03 0.04 14 1 -0.25 0.05 -0.21 0.02 -0.02 0.02 0.04 -0.01 0.02 15 1 0.12 -0.29 0.02 0.10 0.01 0.02 -0.11 -0.19 0.00 16 6 0.10 -0.03 0.08 0.10 0.05 0.00 0.12 0.15 0.08 17 8 -0.03 0.03 0.02 0.05 0.12 -0.11 0.14 0.27 -0.18 18 8 -0.12 -0.11 0.12 -0.01 0.04 0.01 -0.05 -0.03 0.15 19 6 0.00 0.04 0.03 -0.04 -0.07 -0.02 -0.03 -0.06 -0.02 20 1 -0.01 0.03 0.04 -0.09 -0.18 -0.08 -0.10 -0.25 -0.14 21 1 0.00 0.05 0.02 -0.08 -0.15 -0.07 -0.10 -0.24 -0.10 22 1 0.01 0.03 0.02 -0.05 -0.02 0.21 -0.09 0.04 0.43 16 17 18 A A A Frequencies -- 526.5982 579.2830 645.7371 Red. masses -- 6.1613 4.2706 8.5704 Frc consts -- 1.0067 0.8443 2.1055 IR Inten -- 25.2614 4.1139 16.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.20 0.11 -0.06 0.17 -0.15 -0.02 -0.06 2 6 0.02 -0.04 0.01 0.00 0.04 -0.05 -0.06 -0.04 0.02 3 6 0.01 0.01 -0.03 0.02 -0.10 0.03 -0.03 0.10 0.03 4 6 0.10 -0.11 0.21 0.04 -0.05 -0.11 0.05 0.05 -0.06 5 6 -0.04 -0.02 0.14 -0.10 -0.10 0.27 -0.23 0.01 0.23 6 1 -0.10 -0.16 0.20 0.37 -0.20 0.16 0.03 -0.17 -0.04 7 1 0.01 -0.05 -0.13 -0.13 0.21 -0.29 0.06 -0.22 0.13 8 1 -0.08 0.11 -0.27 0.00 -0.23 0.21 -0.02 0.09 0.04 9 8 -0.06 0.03 -0.10 -0.03 -0.02 -0.13 0.08 0.05 -0.04 10 8 0.01 0.12 -0.02 0.03 0.12 -0.05 0.04 -0.05 -0.06 11 6 -0.09 0.04 -0.06 -0.10 0.05 -0.07 0.03 -0.03 0.03 12 1 -0.01 -0.11 0.00 -0.01 -0.13 0.01 -0.03 0.07 0.01 13 1 -0.15 0.04 -0.11 -0.18 0.05 -0.13 0.03 0.01 0.04 14 1 -0.16 0.05 -0.11 -0.17 0.05 -0.13 0.09 -0.04 0.07 15 1 0.04 -0.20 0.26 0.22 -0.08 -0.30 -0.25 0.07 0.25 16 6 0.14 -0.14 0.13 -0.08 0.11 -0.07 0.56 -0.21 -0.12 17 8 -0.04 -0.02 -0.16 0.06 0.07 0.02 -0.08 0.08 0.05 18 8 0.07 0.30 0.00 -0.01 -0.12 -0.01 -0.18 -0.06 -0.15 19 6 -0.05 -0.15 -0.19 0.02 0.06 0.07 0.02 0.10 0.13 20 1 -0.08 -0.22 -0.21 0.02 0.04 0.05 0.01 0.14 0.15 21 1 -0.07 -0.20 -0.20 0.02 0.03 0.05 0.02 0.15 0.10 22 1 -0.06 -0.11 0.00 0.02 0.06 0.09 0.05 0.07 0.00 19 20 21 A A A Frequencies -- 683.9383 813.1907 832.1121 Red. masses -- 6.4770 3.7846 2.8057 Frc consts -- 1.7851 1.4745 1.1446 IR Inten -- 27.4578 15.0626 36.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.18 0.10 -0.12 0.03 0.27 -0.01 -0.05 -0.05 2 6 -0.16 -0.13 0.02 0.14 0.06 0.03 -0.05 -0.08 0.03 3 6 -0.08 0.15 0.10 0.07 -0.17 -0.05 -0.01 0.01 0.10 4 6 0.07 0.09 0.07 -0.12 -0.09 0.00 0.20 -0.08 0.12 5 6 0.35 -0.09 -0.19 0.06 0.07 -0.13 -0.07 0.08 0.02 6 1 -0.19 -0.22 0.10 -0.36 0.15 0.23 -0.14 -0.10 -0.04 7 1 -0.16 -0.15 -0.19 -0.06 0.26 -0.55 -0.06 -0.10 -0.15 8 1 -0.05 0.27 -0.06 -0.08 -0.18 -0.18 -0.35 0.26 -0.63 9 8 -0.17 -0.09 -0.03 0.01 0.05 0.06 0.03 0.09 0.03 10 8 0.01 0.17 0.12 -0.05 -0.06 -0.01 -0.03 -0.08 -0.04 11 6 -0.04 0.04 -0.03 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 12 1 0.14 -0.27 0.07 -0.09 0.14 -0.06 -0.13 0.20 -0.09 13 1 -0.11 -0.01 -0.11 0.02 0.02 0.03 0.05 0.01 0.05 14 1 -0.21 0.07 -0.16 0.06 -0.03 0.06 0.10 -0.03 0.07 15 1 0.12 0.20 -0.01 -0.14 -0.11 0.01 0.29 0.03 -0.02 16 6 0.10 -0.02 -0.13 0.06 -0.04 -0.06 -0.12 0.04 -0.07 17 8 0.00 0.04 0.03 0.03 0.08 -0.03 0.04 0.04 -0.01 18 8 -0.04 -0.06 -0.13 -0.02 -0.03 -0.08 0.03 -0.03 -0.07 19 6 0.01 0.06 0.09 0.01 0.06 0.07 0.01 0.04 0.05 20 1 0.02 0.07 0.09 -0.01 0.00 0.03 -0.01 0.00 0.02 21 1 0.02 0.07 0.08 0.00 0.00 0.04 0.00 0.00 0.03 22 1 0.02 0.04 0.03 0.00 0.08 0.17 0.00 0.05 0.12 22 23 24 A A A Frequencies -- 873.2191 889.8153 943.2094 Red. masses -- 1.4010 1.8804 2.5570 Frc consts -- 0.6294 0.8772 1.3403 IR Inten -- 38.6363 17.9778 19.3195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.07 -0.04 0.04 -0.05 -0.12 0.01 -0.10 2 6 -0.02 0.06 -0.07 0.02 0.13 -0.07 0.06 0.01 0.14 3 6 -0.01 0.04 -0.05 0.04 -0.11 0.05 -0.03 0.07 -0.12 4 6 0.07 -0.04 0.04 -0.03 -0.01 0.05 0.11 -0.06 0.07 5 6 0.02 0.02 -0.01 -0.02 -0.06 0.02 -0.09 -0.03 -0.01 6 1 -0.26 -0.21 0.09 -0.23 -0.04 -0.02 -0.32 0.18 -0.09 7 1 0.26 -0.28 0.58 0.13 0.06 0.55 -0.10 0.16 -0.45 8 1 0.11 -0.22 0.47 -0.30 0.02 -0.48 0.00 -0.28 0.43 9 8 0.00 0.02 0.01 -0.01 -0.08 -0.03 -0.01 -0.06 -0.02 10 8 -0.02 -0.03 -0.01 0.03 0.07 0.03 0.02 0.09 0.02 11 6 -0.02 0.00 -0.01 0.04 -0.01 0.03 0.09 -0.04 0.08 12 1 -0.05 0.07 -0.04 0.14 -0.21 0.10 0.21 -0.28 0.15 13 1 0.00 0.01 0.01 -0.03 -0.03 -0.03 0.00 -0.06 -0.02 14 1 0.03 -0.01 0.02 -0.08 0.02 -0.06 -0.08 0.02 -0.07 15 1 0.15 -0.21 -0.07 -0.19 0.22 0.22 0.01 -0.14 0.13 16 6 -0.03 0.01 -0.02 -0.03 -0.02 -0.02 -0.07 0.00 -0.03 17 8 0.01 0.01 -0.01 0.02 0.03 -0.02 0.02 0.01 -0.02 18 8 0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.01 -0.01 -0.04 19 6 0.00 0.01 0.02 0.01 0.03 0.03 0.01 0.03 0.03 20 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 21 1 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 22 1 0.00 0.02 0.04 0.00 0.04 0.10 0.00 0.04 0.10 25 26 27 A A A Frequencies -- 975.0465 1003.6299 1043.1223 Red. masses -- 2.7590 1.5256 1.1211 Frc consts -- 1.5455 0.9054 0.7187 IR Inten -- 31.2833 32.2710 2.6659 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.06 0.00 0.06 0.04 -0.02 -0.03 0.01 2 6 -0.01 -0.09 0.01 -0.05 -0.03 -0.07 0.00 0.03 -0.01 3 6 -0.07 -0.07 -0.12 0.02 0.04 0.05 0.00 0.03 -0.03 4 6 -0.07 0.06 0.19 -0.05 -0.06 0.01 0.03 -0.01 -0.02 5 6 0.02 0.00 0.05 -0.04 0.00 -0.03 0.03 0.00 0.00 6 1 0.11 -0.03 -0.03 0.39 0.49 -0.03 0.37 0.16 -0.02 7 1 -0.23 0.33 0.19 0.17 -0.37 -0.03 0.20 -0.35 -0.16 8 1 0.38 -0.02 0.27 0.26 0.26 -0.05 -0.41 -0.34 0.11 9 8 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 10 8 0.01 -0.04 0.00 -0.01 0.03 0.00 0.01 -0.02 0.01 11 6 -0.06 0.03 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.03 12 1 -0.10 0.14 -0.08 0.10 -0.14 0.08 -0.05 0.07 -0.03 13 1 0.02 0.02 0.01 -0.02 -0.02 -0.02 -0.01 0.03 0.00 14 1 0.03 0.01 0.01 -0.05 0.01 -0.03 0.03 -0.02 0.04 15 1 -0.23 0.25 0.35 0.07 -0.31 -0.10 -0.20 0.46 0.24 16 6 -0.06 -0.10 -0.02 -0.04 -0.07 0.01 -0.03 -0.03 0.01 17 8 0.03 0.03 -0.05 0.01 0.01 -0.04 0.01 0.00 0.00 18 8 0.01 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 19 6 0.02 0.08 0.07 0.02 0.06 0.04 0.00 0.02 0.00 20 1 -0.03 -0.07 -0.03 -0.04 -0.08 -0.04 0.01 -0.06 -0.07 21 1 -0.01 -0.05 0.02 -0.02 -0.07 -0.02 0.00 -0.01 0.02 22 1 -0.01 0.11 0.35 -0.02 0.10 0.29 0.01 0.03 0.12 28 29 30 A A A Frequencies -- 1065.0191 1065.3978 1068.8698 Red. masses -- 1.3981 1.2729 1.6616 Frc consts -- 0.9344 0.8512 1.1184 IR Inten -- 3.1747 11.1128 32.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.01 0.01 0.01 0.03 0.03 0.04 2 6 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.05 -0.04 3 6 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 -0.03 -0.06 -0.02 4 6 0.01 0.01 0.05 0.00 0.01 0.03 0.01 0.01 0.09 5 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 6 1 0.11 0.15 0.00 0.02 0.13 0.00 0.10 0.32 0.00 7 1 0.01 -0.06 0.03 0.05 -0.10 -0.03 0.04 -0.13 0.02 8 1 -0.01 -0.06 0.03 -0.05 -0.06 0.01 0.01 -0.07 0.04 9 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 8 -0.05 0.01 0.01 0.04 0.00 -0.02 -0.01 0.02 -0.03 11 6 0.09 -0.01 -0.05 -0.07 0.00 0.06 0.02 -0.02 0.05 12 1 0.01 -0.13 0.23 0.03 0.08 -0.20 0.07 -0.05 -0.02 13 1 -0.40 0.31 -0.15 0.40 -0.32 0.14 0.11 -0.12 0.03 14 1 0.10 -0.26 0.25 -0.13 0.27 -0.27 -0.07 0.09 -0.11 15 1 -0.04 0.06 0.09 -0.02 0.00 0.04 -0.06 0.00 0.14 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.03 0.08 -0.04 17 8 -0.02 0.03 0.00 -0.03 0.02 -0.01 0.04 0.03 0.03 18 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 19 6 0.05 -0.08 0.01 0.07 -0.06 0.02 -0.11 -0.05 -0.03 20 1 -0.05 0.31 0.38 -0.08 0.29 0.39 0.19 -0.03 -0.22 21 1 -0.07 0.00 -0.31 -0.10 -0.07 -0.38 0.15 0.30 0.46 22 1 -0.13 -0.01 -0.26 -0.15 0.04 -0.14 0.19 -0.24 -0.47 31 32 33 A A A Frequencies -- 1094.9321 1096.4494 1117.5087 Red. masses -- 1.6402 2.6087 1.7796 Frc consts -- 1.1585 1.8478 1.3094 IR Inten -- 26.4307 26.2377 54.6556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.05 -0.11 0.01 -0.06 0.02 0.01 -0.03 2 6 -0.02 0.02 -0.01 0.00 0.05 0.02 0.01 0.01 0.00 3 6 0.01 0.01 -0.02 0.03 0.05 0.02 0.00 0.00 0.01 4 6 0.08 -0.08 -0.05 0.01 -0.12 0.00 -0.04 0.03 0.03 5 6 0.02 0.02 -0.02 0.05 -0.04 0.05 0.03 -0.02 0.03 6 1 0.37 0.11 0.00 0.07 0.32 -0.08 -0.03 0.03 -0.01 7 1 -0.23 0.43 0.33 -0.02 0.08 0.01 0.08 -0.12 -0.08 8 1 0.39 0.23 0.01 0.31 0.27 -0.03 -0.13 -0.07 -0.01 9 8 -0.01 0.02 0.00 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 10 8 -0.05 0.05 -0.04 0.13 -0.06 0.12 -0.02 0.14 0.00 11 6 0.03 -0.08 0.04 -0.13 0.09 -0.13 0.00 -0.17 -0.02 12 1 -0.06 0.12 -0.08 -0.17 0.18 -0.06 -0.37 0.51 -0.22 13 1 0.11 -0.07 0.08 -0.03 0.13 0.01 0.18 0.06 0.22 14 1 0.07 0.00 0.00 0.14 -0.07 0.16 0.42 -0.18 0.27 15 1 -0.11 0.40 0.14 -0.29 -0.35 0.30 0.02 -0.26 -0.03 16 6 -0.02 0.00 0.00 -0.03 0.05 -0.02 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.02 0.03 -0.01 0.00 -0.01 -0.02 18 8 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 19 6 0.00 -0.01 -0.02 -0.03 -0.04 0.02 0.00 0.00 0.02 20 1 0.01 0.02 0.01 0.07 0.13 0.07 0.01 0.02 0.02 21 1 0.00 0.01 -0.04 0.04 0.15 0.08 0.00 0.02 0.02 22 1 -0.02 0.01 0.02 0.02 -0.09 -0.29 0.00 -0.01 -0.03 34 35 36 A A A Frequencies -- 1140.1515 1157.4817 1167.5028 Red. masses -- 2.6786 1.7147 1.3836 Frc consts -- 2.0516 1.3535 1.1112 IR Inten -- 44.4545 21.6158 9.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.06 -0.06 0.02 0.06 0.07 0.02 2 6 -0.02 -0.04 -0.03 0.00 -0.04 -0.04 -0.03 0.01 0.02 3 6 -0.02 -0.05 -0.02 0.01 -0.04 -0.02 -0.05 -0.02 -0.02 4 6 0.03 0.01 0.04 0.03 0.09 0.01 0.02 -0.08 -0.06 5 6 -0.04 -0.01 -0.01 -0.07 0.00 -0.04 -0.03 -0.01 0.01 6 1 -0.25 0.45 -0.02 -0.05 0.51 -0.05 -0.48 0.00 0.04 7 1 -0.03 0.00 0.05 -0.14 0.24 0.21 0.13 -0.30 -0.18 8 1 0.06 -0.01 0.00 -0.15 -0.17 0.01 0.34 0.23 0.00 9 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 10 8 0.05 0.01 0.05 0.07 0.00 0.06 0.02 0.02 0.02 11 6 -0.03 0.00 -0.04 -0.04 0.02 -0.04 -0.01 -0.01 -0.01 12 1 -0.08 0.08 -0.02 -0.03 0.02 0.01 -0.04 0.04 0.00 13 1 0.04 0.05 0.05 0.05 0.04 0.05 0.03 0.03 0.04 14 1 0.11 -0.04 0.09 0.10 -0.03 0.08 0.07 -0.02 0.05 15 1 0.08 0.08 -0.04 0.46 0.23 -0.45 0.09 0.60 -0.13 16 6 0.04 0.07 -0.06 0.03 -0.03 0.03 -0.01 -0.05 0.02 17 8 -0.03 0.03 0.21 -0.01 -0.04 -0.07 0.02 0.03 -0.02 18 8 -0.01 -0.03 -0.03 0.00 0.02 0.03 0.00 0.01 0.03 19 6 0.05 0.00 -0.23 -0.01 0.02 0.08 -0.01 -0.02 0.01 20 1 -0.15 -0.28 -0.24 0.02 0.02 0.03 0.05 0.08 0.05 21 1 -0.05 -0.31 -0.23 0.00 0.02 0.06 0.02 0.09 0.04 22 1 -0.06 0.16 0.45 0.04 -0.04 -0.08 0.01 -0.03 -0.07 37 38 39 A A A Frequencies -- 1194.2817 1204.3528 1235.6827 Red. masses -- 2.8276 2.6118 1.0575 Frc consts -- 2.3762 2.2320 0.9514 IR Inten -- 115.2783 18.3730 34.2917 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.07 0.07 0.10 0.03 0.00 0.00 0.00 2 6 -0.03 -0.08 -0.04 0.00 -0.17 -0.07 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.11 0.20 0.04 0.00 0.00 0.00 4 6 0.07 -0.04 -0.08 -0.07 -0.13 -0.06 0.00 0.00 0.00 5 6 -0.03 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 -0.38 0.19 0.05 -0.32 0.13 0.02 0.01 -0.02 0.00 7 1 -0.07 0.01 0.04 -0.28 0.40 0.26 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.51 -0.28 0.08 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 12 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.39 0.12 0.60 13 1 0.01 0.01 0.01 -0.01 0.02 0.01 0.34 0.02 0.22 14 1 0.03 -0.01 0.02 0.01 0.01 -0.01 -0.50 -0.21 -0.08 15 1 -0.46 -0.01 0.47 -0.11 0.06 0.03 -0.01 0.00 0.01 16 6 0.06 0.21 -0.01 -0.04 -0.08 0.01 0.00 0.00 0.00 17 8 -0.06 -0.18 -0.09 0.03 0.07 0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.10 0.10 -0.01 -0.04 -0.02 0.00 0.00 0.00 20 1 -0.15 -0.27 -0.09 0.11 0.14 0.03 -0.02 0.00 0.01 21 1 -0.10 -0.31 -0.07 0.04 0.19 0.00 0.00 -0.02 0.01 22 1 0.02 0.01 -0.09 -0.02 0.00 0.04 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1238.7781 1240.9012 1244.9217 Red. masses -- 1.1111 1.1082 1.0596 Frc consts -- 1.0046 1.0054 0.9676 IR Inten -- 33.0567 9.2071 41.6529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 5 6 0.03 0.00 0.03 -0.04 0.01 -0.04 0.00 0.00 0.00 6 1 -0.11 0.16 -0.01 0.07 -0.15 0.02 0.00 0.00 0.00 7 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 11 6 0.02 0.02 0.02 -0.03 -0.04 -0.03 -0.01 -0.02 -0.01 12 1 -0.03 0.13 -0.09 0.04 -0.23 0.19 0.01 -0.10 0.09 13 1 -0.06 -0.23 -0.20 0.10 0.42 0.35 0.03 0.20 0.15 14 1 -0.19 -0.18 0.08 0.28 0.31 -0.17 0.11 0.15 -0.10 15 1 -0.02 -0.05 0.02 -0.05 -0.05 0.06 -0.01 -0.02 0.01 16 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 8 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.03 0.03 -0.04 -0.01 0.01 0.04 -0.03 0.02 20 1 0.50 0.14 -0.27 0.35 0.22 -0.10 -0.11 -0.31 -0.15 21 1 -0.09 0.38 -0.40 -0.09 0.01 -0.22 0.09 0.54 -0.04 22 1 0.00 0.03 0.30 0.25 -0.11 0.20 -0.58 0.29 -0.07 43 44 45 A A A Frequencies -- 1261.8802 1282.7477 1312.1229 Red. masses -- 1.8164 2.5958 4.2281 Frc consts -- 1.7041 2.5165 4.2889 IR Inten -- 154.5910 171.3497 33.9540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.05 -0.12 0.18 -0.05 -0.18 0.28 0.06 2 6 0.00 0.05 0.00 0.01 -0.05 0.00 0.00 -0.15 -0.05 3 6 0.01 0.00 0.00 0.01 0.02 -0.03 -0.07 -0.12 -0.01 4 6 -0.02 0.01 -0.01 -0.07 -0.13 0.13 0.22 0.19 -0.11 5 6 0.14 -0.02 0.15 0.11 -0.03 0.07 0.11 -0.02 0.06 6 1 -0.35 0.61 -0.07 0.34 -0.25 0.00 0.05 -0.11 0.07 7 1 0.04 -0.03 -0.01 -0.02 0.02 0.00 -0.10 0.01 0.00 8 1 0.02 0.01 0.00 -0.01 -0.04 0.01 0.04 -0.02 -0.06 9 8 0.00 0.03 0.00 0.00 -0.03 0.00 -0.01 -0.06 -0.01 10 8 -0.07 -0.04 -0.07 -0.02 -0.02 -0.02 0.00 -0.01 0.00 11 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 12 1 -0.04 0.00 0.07 -0.05 0.07 -0.01 -0.10 0.19 -0.08 13 1 -0.18 0.34 0.11 -0.09 0.11 0.01 -0.19 0.12 -0.05 14 1 -0.07 0.29 -0.35 -0.06 0.10 -0.14 -0.14 0.11 -0.20 15 1 0.02 -0.01 -0.05 0.40 0.36 -0.40 -0.06 -0.20 0.15 16 6 0.00 -0.01 0.00 0.08 0.12 -0.04 -0.06 -0.08 0.03 17 8 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 -0.01 -0.02 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.03 19 6 0.00 0.01 -0.01 0.00 0.02 0.04 0.00 -0.02 -0.05 20 1 -0.06 0.05 0.08 0.09 -0.15 -0.19 -0.08 0.26 0.28 21 1 0.01 -0.14 0.07 -0.12 -0.10 -0.25 0.16 0.14 0.34 22 1 0.09 -0.04 0.01 0.03 -0.03 -0.12 -0.03 0.06 0.33 46 47 48 A A A Frequencies -- 1336.8703 1349.7753 1720.4236 Red. masses -- 1.3166 1.4513 7.0392 Frc consts -- 1.3864 1.5578 12.2756 IR Inten -- 103.5886 127.6765 0.4912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 0.03 0.01 0.00 -0.05 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.47 -0.06 -0.20 3 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.47 0.08 0.21 4 6 0.01 0.00 0.00 0.05 0.06 -0.04 -0.02 -0.05 0.00 5 6 0.07 -0.02 0.06 0.03 0.00 0.02 -0.01 -0.05 -0.01 6 1 -0.03 0.08 0.00 -0.04 0.04 0.01 0.04 0.05 -0.04 7 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.37 0.29 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.17 0.38 0.22 9 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.01 10 8 -0.06 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.05 0.05 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 0.22 -0.48 0.20 0.03 -0.07 0.03 0.00 0.01 0.00 13 1 0.46 -0.26 0.14 0.07 -0.04 0.02 0.00 0.00 0.00 14 1 0.31 -0.22 0.40 0.04 -0.03 0.06 -0.01 0.00 0.00 15 1 0.02 0.01 -0.02 -0.03 -0.08 0.05 -0.04 0.08 -0.01 16 6 0.01 0.01 0.00 -0.05 -0.10 0.01 0.00 0.01 0.00 17 8 0.00 -0.01 -0.01 0.03 0.07 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.03 0.07 0.00 0.00 0.00 20 1 -0.02 0.08 0.08 0.06 -0.38 -0.36 0.00 0.00 0.00 21 1 0.04 0.03 0.09 -0.22 -0.26 -0.46 0.00 0.00 0.01 22 1 -0.01 0.02 0.11 0.06 -0.10 -0.56 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.2866 1807.2201 2649.0476 Red. masses -- 12.5486 12.5594 1.0893 Frc consts -- 23.7764 24.1679 4.5038 IR Inten -- 275.0276 469.5943 107.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.06 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.06 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 0.02 0.00 0.01 -0.07 0.00 0.00 0.00 5 6 0.03 0.77 0.13 0.02 0.20 0.05 0.00 0.00 0.00 6 1 0.03 0.06 -0.06 -0.02 0.03 -0.02 0.00 0.00 0.00 7 1 0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.06 0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 9 8 -0.04 -0.50 -0.11 -0.01 -0.13 -0.03 0.00 0.00 0.00 10 8 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.09 0.05 0.01 -0.02 0.01 -0.01 0.00 0.00 13 1 0.05 0.00 0.04 0.01 0.01 0.01 0.01 0.01 -0.01 14 1 0.07 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.07 -0.02 0.03 0.14 0.16 -0.05 0.01 0.00 0.01 16 6 0.01 -0.02 -0.20 0.01 0.16 0.76 0.00 0.00 0.00 17 8 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 18 8 0.00 0.04 0.13 -0.02 -0.15 -0.51 0.00 0.00 0.00 19 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.08 0.00 -0.02 20 1 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.08 0.13 -0.15 21 1 0.04 -0.01 -0.06 -0.01 -0.03 -0.02 -0.84 0.15 0.31 22 1 -0.01 0.01 0.01 0.00 -0.02 -0.04 -0.13 -0.32 0.04 52 53 54 A A A Frequencies -- 2672.1115 2680.7818 2687.5052 Red. masses -- 1.0914 1.0907 1.0921 Frc consts -- 4.5912 4.6184 4.6476 IR Inten -- 66.4437 56.8266 71.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 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 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.05 -0.01 -0.07 0.00 0.00 0.00 -0.05 -0.07 -0.02 12 1 0.00 -0.02 -0.05 0.00 0.00 0.00 0.57 0.40 0.30 13 1 -0.35 -0.35 0.50 0.00 0.00 0.00 0.21 0.18 -0.34 14 1 -0.24 0.48 0.45 0.00 0.00 0.00 -0.20 0.29 0.32 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.42 -0.41 0.50 0.00 0.00 -0.01 21 1 -0.01 0.00 0.00 0.05 0.03 -0.04 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 -0.31 -0.54 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.6577 2705.9154 2750.0556 Red. masses -- 1.0657 1.0667 1.0250 Frc consts -- 4.5559 4.6015 4.5674 IR Inten -- 55.4246 151.8121 28.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 -0.01 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.02 -0.04 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.08 0.83 0.02 0.05 0.55 0.00 0.00 -0.01 7 1 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 8 1 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.40 0.00 -0.38 0.61 0.00 0.57 0.01 0.00 0.01 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.30 0.34 -0.38 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.06 -0.13 22 1 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.31 -0.61 0.10 58 59 60 A A A Frequencies -- 2754.9256 2783.0826 2797.4675 Red. masses -- 1.0221 1.0776 1.1028 Frc consts -- 4.5706 4.9175 5.0850 IR Inten -- 28.0481 155.1063 99.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 0.02 -0.01 -0.06 -0.03 0.01 3 6 0.00 0.00 0.00 0.03 -0.04 -0.03 0.03 -0.04 -0.03 4 6 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 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 -0.01 0.00 0.00 -0.53 -0.32 0.06 0.67 0.40 -0.08 8 1 0.01 -0.01 -0.01 -0.38 0.56 0.38 -0.30 0.45 0.30 9 8 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 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.47 0.35 0.24 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.29 -0.26 0.40 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.35 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1504.921762192.773662717.40161 X 0.99879 0.00584 0.04892 Y -0.00567 0.99998 -0.00361 Z -0.04894 0.00333 0.99880 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05755 0.03950 0.03187 Rotational constants (GHZ): 1.19923 0.82304 0.66414 Zero-point vibrational energy 414106.6 (Joules/Mol) 98.97385 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.72 55.34 93.93 137.08 165.74 (Kelvin) 177.12 214.00 255.05 258.33 316.21 408.20 435.70 520.42 619.15 699.88 757.66 833.46 929.07 984.03 1170.00 1197.22 1256.37 1280.24 1357.07 1402.87 1444.00 1500.82 1532.32 1532.87 1537.86 1575.36 1577.54 1607.84 1640.42 1665.36 1679.77 1718.30 1732.79 1777.87 1782.32 1785.38 1791.16 1815.56 1845.59 1887.85 1923.46 1942.02 2475.30 2580.14 2600.18 3811.38 3844.57 3857.04 3866.72 3875.57 3893.20 3956.71 3963.72 4004.23 4024.93 Zero-point correction= 0.157725 (Hartree/Particle) Thermal correction to Energy= 0.170753 Thermal correction to Enthalpy= 0.171697 Thermal correction to Gibbs Free Energy= 0.116524 Sum of electronic and zero-point Energies= -0.040828 Sum of electronic and thermal Energies= -0.027800 Sum of electronic and thermal Enthalpies= -0.026856 Sum of electronic and thermal Free Energies= -0.082028 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.149 45.094 116.121 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.573 Vibrational 105.371 39.133 44.247 Vibration 1 0.593 1.985 6.150 Vibration 2 0.594 1.982 5.337 Vibration 3 0.597 1.971 4.291 Vibration 4 0.603 1.953 3.549 Vibration 5 0.608 1.937 3.179 Vibration 6 0.610 1.930 3.051 Vibration 7 0.618 1.904 2.688 Vibration 8 0.628 1.870 2.357 Vibration 9 0.629 1.867 2.333 Vibration 10 0.647 1.811 1.961 Vibration 11 0.682 1.704 1.511 Vibration 12 0.694 1.668 1.401 Vibration 13 0.736 1.551 1.115 Vibration 14 0.792 1.404 0.858 Vibration 15 0.842 1.280 0.693 Vibration 16 0.882 1.191 0.595 Vibration 17 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.252791D-53 -53.597239 -123.412204 Total V=0 0.893322D+19 18.951008 43.636308 Vib (Bot) 0.270541D-67 -67.567767 -155.580532 Vib (Bot) 1 0.811373D+01 0.909221 2.093558 Vib (Bot) 2 0.538013D+01 0.730793 1.682713 Vib (Bot) 3 0.316095D+01 0.499817 1.150871 Vib (Bot) 4 0.215589D+01 0.333627 0.768203 Vib (Bot) 5 0.177598D+01 0.249438 0.574353 Vib (Bot) 6 0.165882D+01 0.219799 0.506107 Vib (Bot) 7 0.136374D+01 0.134731 0.310230 Vib (Bot) 8 0.113411D+01 0.054654 0.125846 Vib (Bot) 9 0.111883D+01 0.048763 0.112281 Vib (Bot) 10 0.900098D+00 -0.045710 -0.105251 Vib (Bot) 11 0.676319D+00 -0.169848 -0.391090 Vib (Bot) 12 0.627006D+00 -0.202728 -0.466799 Vib (Bot) 13 0.506156D+00 -0.295716 -0.680911 Vib (Bot) 14 0.404792D+00 -0.392769 -0.904383 Vib (Bot) 15 0.341913D+00 -0.466085 -1.073200 Vib (Bot) 16 0.304663D+00 -0.516180 -1.188548 Vib (Bot) 17 0.263242D+00 -0.579645 -1.334682 Vib (V=0) 0.956049D+05 4.980480 11.467980 Vib (V=0) 1 0.862912D+01 0.935967 2.155143 Vib (V=0) 2 0.590332D+01 0.771096 1.775515 Vib (V=0) 3 0.370025D+01 0.568231 1.308399 Vib (V=0) 4 0.271311D+01 0.433468 0.998096 Vib (V=0) 5 0.234502D+01 0.370147 0.852295 Vib (V=0) 6 0.223254D+01 0.348799 0.803139 Vib (V=0) 7 0.195251D+01 0.290593 0.669116 Vib (V=0) 8 0.173944D+01 0.240408 0.553561 Vib (V=0) 9 0.172547D+01 0.236907 0.545499 Vib (V=0) 10 0.152965D+01 0.184592 0.425038 Vib (V=0) 11 0.134108D+01 0.127453 0.293472 Vib (V=0) 12 0.130196D+01 0.114597 0.263869 Vib (V=0) 13 0.121147D+01 0.083314 0.191837 Vib (V=0) 14 0.114332D+01 0.058166 0.133933 Vib (V=0) 15 0.110573D+01 0.043648 0.100502 Vib (V=0) 16 0.108551D+01 0.035633 0.082048 Vib (V=0) 17 0.106506D+01 0.027375 0.063034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.107196D+07 6.030177 13.884996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010003 -0.000005625 0.000010438 2 6 0.000006741 -0.000002481 -0.000004745 3 6 -0.000007404 0.000002455 -0.000002317 4 6 0.000010011 -0.000012906 0.000011055 5 6 0.000016617 0.000027749 0.000016579 6 1 0.000003508 -0.000000191 -0.000007099 7 1 -0.000000492 0.000001728 0.000001524 8 1 0.000002350 0.000002114 -0.000000057 9 8 -0.000008472 -0.000014337 -0.000010103 10 8 -0.000012774 0.000007890 -0.000015356 11 6 0.000007064 -0.000010060 0.000008946 12 1 -0.000000171 0.000001303 0.000000351 13 1 0.000000494 -0.000001335 -0.000001325 14 1 -0.000001339 -0.000002653 0.000000040 15 1 -0.000006774 0.000005142 -0.000009719 16 6 0.000012091 0.000023482 0.000015161 17 8 -0.000005162 -0.000016796 -0.000016487 18 8 -0.000002951 -0.000009002 -0.000006921 19 6 -0.000010388 0.000000945 0.000020347 20 1 0.000002775 -0.000000021 -0.000006026 21 1 0.000005558 0.000000612 -0.000002929 22 1 -0.000001279 0.000001987 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027749 RMS 0.000009278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018670 RMS 0.000004512 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 --- 0.00023 0.00082 0.00246 0.00480 0.00547 Eigenvalues --- 0.00913 0.01267 0.01608 0.02133 0.02956 Eigenvalues --- 0.03377 0.03560 0.03928 0.04049 0.04901 Eigenvalues --- 0.05008 0.05324 0.05986 0.05992 0.06028 Eigenvalues --- 0.06102 0.06425 0.07920 0.07957 0.09967 Eigenvalues --- 0.11377 0.11401 0.13935 0.14204 0.14435 Eigenvalues --- 0.14770 0.14862 0.15160 0.16385 0.17187 Eigenvalues --- 0.18681 0.21418 0.21969 0.23312 0.25426 Eigenvalues --- 0.25778 0.25843 0.26081 0.26191 0.26274 Eigenvalues --- 0.27041 0.27647 0.27702 0.28661 0.30048 Eigenvalues --- 0.33047 0.37092 0.37193 0.39370 0.42626 Eigenvalues --- 0.51116 0.55854 0.63406 0.90670 0.93750 Angle between quadratic step and forces= 77.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039745 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88653 0.00000 0.00000 -0.00001 -0.00001 2.88653 R2 2.98556 0.00000 0.00000 -0.00003 -0.00003 2.98554 R3 2.84434 -0.00001 0.00000 -0.00002 -0.00002 2.84432 R4 2.10198 0.00001 0.00000 0.00004 0.00004 2.10202 R5 2.53466 0.00000 0.00000 0.00001 0.00001 2.53467 R6 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 R7 2.89228 0.00000 0.00000 -0.00001 -0.00001 2.89227 R8 2.01260 0.00000 0.00000 0.00000 0.00000 2.01260 R9 2.09641 0.00001 0.00000 0.00006 0.00006 2.09647 R10 2.85431 0.00000 0.00000 -0.00003 -0.00003 2.85429 R11 2.28897 0.00002 0.00000 0.00003 0.00003 2.28901 R12 2.58174 -0.00001 0.00000 -0.00005 -0.00005 2.58169 R13 2.75294 0.00002 0.00000 0.00006 0.00006 2.75300 R14 2.06977 0.00000 0.00000 -0.00001 -0.00001 2.06977 R15 2.06968 0.00000 0.00000 0.00000 0.00000 2.06967 R16 2.06859 0.00000 0.00000 0.00001 0.00001 2.06859 R17 2.60601 0.00002 0.00000 0.00007 0.00007 2.60608 R18 2.27902 -0.00001 0.00000 -0.00002 -0.00002 2.27900 R19 2.73150 -0.00001 0.00000 -0.00006 -0.00006 2.73144 R20 2.06170 0.00000 0.00000 0.00001 0.00001 2.06172 R21 2.07822 0.00001 0.00000 0.00004 0.00004 2.07826 R22 2.07752 0.00000 0.00000 -0.00001 -0.00001 2.07752 A1 1.49559 0.00000 0.00000 0.00001 0.00001 1.49560 A2 2.05971 0.00000 0.00000 0.00004 0.00004 2.05974 A3 1.98650 0.00000 0.00000 -0.00003 -0.00003 1.98647 A4 2.04626 0.00000 0.00000 -0.00001 -0.00001 2.04625 A5 1.96545 0.00000 0.00000 0.00003 0.00003 1.96547 A6 1.88902 0.00000 0.00000 -0.00002 -0.00002 1.88899 A7 1.64773 0.00000 0.00000 -0.00001 -0.00001 1.64772 A8 2.23734 0.00000 0.00000 0.00004 0.00004 2.23738 A9 2.39802 0.00000 0.00000 -0.00003 -0.00003 2.39799 A10 1.65005 0.00000 0.00000 0.00000 0.00000 1.65005 A11 2.39766 0.00000 0.00000 -0.00004 -0.00004 2.39762 A12 2.23524 0.00000 0.00000 0.00004 0.00004 2.23529 A13 1.48978 0.00000 0.00000 0.00001 0.00001 1.48978 A14 1.96569 0.00000 0.00000 -0.00001 -0.00001 1.96568 A15 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 A16 1.98383 0.00000 0.00000 -0.00006 -0.00006 1.98377 A17 1.99517 0.00000 0.00000 0.00008 0.00008 1.99525 A18 1.92228 0.00000 0.00000 -0.00001 -0.00001 1.92227 A19 2.20747 -0.00001 0.00000 -0.00008 -0.00008 2.20740 A20 1.93340 0.00001 0.00000 0.00006 0.00006 1.93346 A21 2.14155 0.00000 0.00000 0.00002 0.00002 2.14157 A22 2.03607 0.00001 0.00000 0.00003 0.00003 2.03610 A23 1.78720 0.00000 0.00000 0.00000 0.00000 1.78719 A24 1.89393 0.00000 0.00000 -0.00007 -0.00007 1.89386 A25 1.92692 0.00000 0.00000 0.00004 0.00004 1.92696 A26 1.95263 0.00000 0.00000 0.00002 0.00002 1.95266 A27 1.95951 0.00000 0.00000 0.00003 0.00003 1.95954 A28 1.93728 0.00000 0.00000 -0.00002 -0.00002 1.93726 A29 2.07829 0.00000 0.00000 -0.00007 -0.00007 2.07822 A30 2.20113 0.00001 0.00000 0.00011 0.00011 2.20124 A31 2.00196 -0.00001 0.00000 -0.00004 -0.00004 2.00192 A32 2.11450 0.00000 0.00000 0.00002 0.00002 2.11452 A33 1.93401 0.00001 0.00000 0.00012 0.00012 1.93413 A34 1.91742 0.00000 0.00000 -0.00006 -0.00006 1.91737 A35 1.77808 0.00000 0.00000 0.00003 0.00003 1.77811 A36 1.96732 -0.00001 0.00000 -0.00011 -0.00011 1.96721 A37 1.93551 0.00000 0.00000 -0.00002 -0.00002 1.93550 A38 1.92256 0.00000 0.00000 0.00006 0.00006 1.92262 D1 -0.00639 0.00000 0.00000 -0.00001 -0.00001 -0.00640 D2 3.12210 0.00000 0.00000 0.00000 0.00000 3.12209 D3 -2.07771 0.00000 0.00000 -0.00001 -0.00001 -2.07772 D4 1.05078 0.00000 0.00000 0.00000 0.00000 1.05078 D5 1.96309 0.00000 0.00000 0.00002 0.00002 1.96311 D6 -1.19160 0.00000 0.00000 0.00002 0.00002 -1.19158 D7 0.00561 0.00000 0.00000 0.00001 0.00001 0.00561 D8 1.99058 0.00000 0.00000 -0.00005 -0.00005 1.99053 D9 -2.00637 0.00000 0.00000 -0.00009 -0.00009 -2.00646 D10 2.08960 0.00000 0.00000 0.00005 0.00005 2.08965 D11 -2.20861 0.00000 0.00000 -0.00001 -0.00001 -2.20862 D12 0.07762 0.00000 0.00000 -0.00004 -0.00004 0.07757 D13 -1.98471 0.00000 0.00000 0.00003 0.00003 -1.98468 D14 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D15 2.28650 0.00000 0.00000 -0.00006 -0.00006 2.28644 D16 3.13307 0.00000 0.00000 0.00001 0.00001 3.13308 D17 -0.04986 0.00000 0.00000 0.00003 0.00003 -0.04983 D18 1.38314 0.00000 0.00000 -0.00002 -0.00002 1.38312 D19 -1.79979 0.00000 0.00000 0.00000 0.00000 -1.79979 D20 -0.86269 0.00000 0.00000 -0.00002 -0.00002 -0.86271 D21 2.23757 0.00000 0.00000 0.00000 0.00000 2.23757 D22 0.00660 0.00000 0.00000 0.00001 0.00001 0.00661 D23 3.12514 0.00000 0.00000 0.00005 0.00005 3.12518 D24 -3.11978 0.00000 0.00000 0.00000 0.00000 -3.11978 D25 -0.00125 0.00000 0.00000 0.00004 0.00004 -0.00120 D26 -0.00639 0.00000 0.00000 -0.00001 -0.00001 -0.00639 D27 -1.97329 0.00000 0.00000 0.00000 0.00000 -1.97329 D28 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 D29 -3.12814 0.00000 0.00000 -0.00004 -0.00004 -3.12818 D30 1.18814 0.00000 0.00000 -0.00003 -0.00003 1.18811 D31 -1.03935 0.00000 0.00000 -0.00004 -0.00004 -1.03939 D32 -1.48846 0.00000 0.00000 -0.00016 -0.00016 -1.48862 D33 1.72147 0.00000 0.00000 -0.00016 -0.00016 1.72130 D34 3.07554 0.00000 0.00000 -0.00021 -0.00021 3.07533 D35 0.00228 0.00000 0.00000 -0.00022 -0.00022 0.00206 D36 0.81696 0.00000 0.00000 -0.00019 -0.00019 0.81677 D37 -2.25630 0.00000 0.00000 -0.00020 -0.00020 -2.25650 D38 3.11519 0.00000 0.00000 -0.00012 -0.00012 3.11507 D39 -0.06590 0.00000 0.00000 -0.00010 -0.00010 -0.06600 D40 2.93491 0.00000 0.00000 -0.00077 -0.00077 2.93413 D41 -1.28142 0.00000 0.00000 -0.00078 -0.00078 -1.28220 D42 0.84534 0.00000 0.00000 -0.00082 -0.00082 0.84452 D43 0.15755 0.00000 0.00000 0.00025 0.00025 0.15781 D44 -3.04479 0.00000 0.00000 0.00026 0.00026 -3.04453 D45 -1.07454 0.00000 0.00000 0.00064 0.00064 -1.07390 D46 1.11080 0.00000 0.00000 0.00054 0.00054 1.11134 D47 -3.13446 0.00000 0.00000 0.00059 0.00059 -3.13387 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-9.176311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5799 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5052 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1123 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0644 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R8 R(3,8) 1.065 -DE/DX = 0.0 ! ! R9 R(4,15) 1.1094 -DE/DX = 0.0 ! ! R10 R(4,16) 1.5104 -DE/DX = 0.0 ! ! R11 R(5,9) 1.2113 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3662 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4568 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0953 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0952 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0946 -DE/DX = 0.0 ! ! R17 R(16,17) 1.379 -DE/DX = 0.0 ! ! R18 R(16,18) 1.206 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4454 -DE/DX = 0.0 ! ! R20 R(19,20) 1.091 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0997 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.691 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0125 -DE/DX = 0.0 ! ! A3 A(2,1,6) 113.8181 -DE/DX = 0.0 ! ! A4 A(4,1,5) 117.2422 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.6119 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.2328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 94.4078 -DE/DX = 0.0 ! ! A8 A(1,2,7) 128.1902 -DE/DX = 0.0 ! ! A9 A(3,2,7) 137.3962 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.541 -DE/DX = 0.0 ! ! A11 A(2,3,8) 137.3759 -DE/DX = 0.0 ! ! A12 A(4,3,8) 128.0701 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.3579 -DE/DX = 0.0 ! ! A14 A(1,4,15) 112.6258 -DE/DX = 0.0 ! ! A15 A(1,4,16) 118.8857 -DE/DX = 0.0 ! ! A16 A(3,4,15) 113.6648 -DE/DX = 0.0 ! ! A17 A(3,4,16) 114.3148 -DE/DX = 0.0 ! ! A18 A(15,4,16) 110.1385 -DE/DX = 0.0 ! ! A19 A(1,5,9) 126.479 -DE/DX = 0.0 ! ! A20 A(1,5,10) 110.7758 -DE/DX = 0.0 ! ! A21 A(9,5,10) 122.7016 -DE/DX = 0.0 ! ! A22 A(5,10,11) 116.6581 -DE/DX = 0.0 ! ! A23 A(10,11,12) 102.399 -DE/DX = 0.0 ! ! A24 A(10,11,13) 108.5145 -DE/DX = 0.0 ! ! A25 A(10,11,14) 110.4044 -DE/DX = 0.0 ! ! A26 A(12,11,13) 111.8776 -DE/DX = 0.0 ! ! A27 A(12,11,14) 112.2718 -DE/DX = 0.0 ! ! A28 A(13,11,14) 110.9981 -DE/DX = 0.0 ! ! A29 A(4,16,17) 119.077 -DE/DX = 0.0 ! ! A30 A(4,16,18) 126.1152 -DE/DX = 0.0 ! ! A31 A(17,16,18) 114.7039 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.1519 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.8105 -DE/DX = 0.0 ! ! A34 A(17,19,21) 109.8603 -DE/DX = 0.0 ! ! A35 A(17,19,22) 101.8763 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.7193 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.8968 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.1545 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.3663 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 178.8831 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -119.044 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 60.2054 -DE/DX = 0.0 ! ! D5 D(6,1,2,3) 112.4769 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -68.2737 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.3211 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) 114.0521 -DE/DX = 0.0 ! ! D9 D(2,1,4,16) -114.9567 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 119.725 -DE/DX = 0.0 ! ! D11 D(5,1,4,15) -126.544 -DE/DX = 0.0 ! ! D12 D(5,1,4,16) 4.4472 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) -113.7154 -DE/DX = 0.0 ! ! D14 D(6,1,4,15) 0.0155 -DE/DX = 0.0 ! ! D15 D(6,1,4,16) 131.0068 -DE/DX = 0.0 ! ! D16 D(2,1,5,9) 179.5115 -DE/DX = 0.0 ! ! D17 D(2,1,5,10) -2.8566 -DE/DX = 0.0 ! ! D18 D(4,1,5,9) 79.2479 -DE/DX = 0.0 ! ! D19 D(4,1,5,10) -103.1202 -DE/DX = 0.0 ! ! D20 D(6,1,5,9) -49.4283 -DE/DX = 0.0 ! ! D21 D(6,1,5,10) 128.2036 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.3783 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.0571 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -178.7502 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) -0.0714 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) -0.3658 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -113.0612 -DE/DX = 0.0 ! ! D28 D(2,3,4,16) 119.3133 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) -179.2294 -DE/DX = 0.0 ! ! D30 D(8,3,4,15) 68.0753 -DE/DX = 0.0 ! ! D31 D(8,3,4,16) -59.5503 -DE/DX = 0.0 ! ! D32 D(1,4,16,17) -85.2822 -DE/DX = 0.0 ! ! D33 D(1,4,16,18) 98.6328 -DE/DX = 0.0 ! ! D34 D(3,4,16,17) 176.2155 -DE/DX = 0.0 ! ! D35 D(3,4,16,18) 0.1305 -DE/DX = 0.0 ! ! D36 D(15,4,16,17) 46.8083 -DE/DX = 0.0 ! ! D37 D(15,4,16,18) -129.2767 -DE/DX = 0.0 ! ! D38 D(1,5,10,11) 178.4872 -DE/DX = 0.0 ! ! D39 D(9,5,10,11) -3.7755 -DE/DX = 0.0 ! ! D40 D(5,10,11,12) 168.1577 -DE/DX = 0.0 ! ! D41 D(5,10,11,13) -73.4199 -DE/DX = 0.0 ! ! D42 D(5,10,11,14) 48.4346 -DE/DX = 0.0 ! ! D43 D(4,16,17,19) 9.0271 -DE/DX = 0.0 ! ! D44 D(18,16,17,19) -174.4536 -DE/DX = 0.0 ! ! D45 D(16,17,19,20) -61.5665 -DE/DX = 0.0 ! ! D46 D(16,17,19,21) 63.6443 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 22:35:39 2018.