Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8088. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4Pi_ pdt.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 0.05862 1.66271 -0.00001 C 1.39862 1.66271 -0.00001 C 2.10381 2.8837 -0.00001 C 1.61281 4.11975 -0.00116 C -0.63876 2.87069 -0.00069 H -0.49113 0.7104 0.00044 H 1.94813 0.7102 0.0013 H 3.20349 2.88378 0.00062 O -0.18092 4.02307 -0.00172 O -2.06876 2.87093 -0.00093 C -2.54511 3.83218 -0.94643 H -3.57749 3.64486 -1.15618 H -2.4365 4.81612 -0.54025 H -1.97777 3.75484 -1.85033 H 0.55411 4.27486 -0.00219 C 2.56801 5.32772 -0.00101 O 3.98249 5.11762 0.00037 O 2.10808 6.49906 -0.00209 C 4.25666 3.71483 0.04412 H 3.80002 3.28909 0.9131 H 3.8606 3.24649 -0.83264 H 5.31452 3.55926 0.08462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.41 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.33 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,15) 1.07 estimate D2E/DX2 ! ! R9 R(4,16) 1.54 estimate D2E/DX2 ! ! R10 R(5,9) 1.24 estimate D2E/DX2 ! ! R11 R(5,10) 1.43 estimate D2E/DX2 ! ! R12 R(10,11) 1.43 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(16,17) 1.43 estimate D2E/DX2 ! ! R17 R(16,18) 1.2584 estimate D2E/DX2 ! ! R18 R(17,19) 1.43 estimate D2E/DX2 ! ! R19 R(19,20) 1.07 estimate D2E/DX2 ! ! R20 R(19,21) 1.07 estimate D2E/DX2 ! ! R21 R(19,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 128.3267 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 111.6605 estimate D2E/DX2 ! ! A10 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A12 A(15,4,16) 120.0 estimate D2E/DX2 ! ! A13 A(1,5,9) 128.3337 estimate D2E/DX2 ! ! A14 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A15 A(9,5,10) 111.6583 estimate D2E/DX2 ! ! A16 A(5,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A18 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A19 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A20 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A21 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A23 A(4,16,17) 119.8865 estimate D2E/DX2 ! ! A24 A(4,16,18) 120.2269 estimate D2E/DX2 ! ! A25 A(17,16,18) 119.8865 estimate D2E/DX2 ! ! A26 A(16,17,19) 109.5 estimate D2E/DX2 ! ! A27 A(17,19,20) 109.4712 estimate D2E/DX2 ! ! A28 A(17,19,21) 109.4712 estimate D2E/DX2 ! ! A29 A(17,19,22) 109.4712 estimate D2E/DX2 ! ! A30 A(20,19,21) 109.4713 estimate D2E/DX2 ! ! A31 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A32 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,9) 0.0218 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,9) -179.9729 estimate D2E/DX2 ! ! D8 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0631 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.984 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,15) 0.0039 estimate D2E/DX2 ! ! D14 D(2,3,4,16) -179.9961 estimate D2E/DX2 ! ! D15 D(8,3,4,15) 179.9806 estimate D2E/DX2 ! ! D16 D(8,3,4,16) -0.0194 estimate D2E/DX2 ! ! D17 D(3,4,16,17) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,16,18) 180.0 estimate D2E/DX2 ! ! D19 D(15,4,16,17) -180.0 estimate D2E/DX2 ! ! D20 D(15,4,16,18) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,10,11) -135.5004 estimate D2E/DX2 ! ! D22 D(9,5,10,11) 44.472 estimate D2E/DX2 ! ! D23 D(5,10,11,12) 163.8328 estimate D2E/DX2 ! ! D24 D(5,10,11,13) -76.1672 estimate D2E/DX2 ! ! D25 D(5,10,11,14) 43.8328 estimate D2E/DX2 ! ! D26 D(4,16,17,19) -1.8149 estimate D2E/DX2 ! ! D27 D(18,16,17,19) 178.1851 estimate D2E/DX2 ! ! D28 D(16,17,19,20) -57.7559 estimate D2E/DX2 ! ! D29 D(16,17,19,21) 62.2441 estimate D2E/DX2 ! ! D30 D(16,17,19,22) -177.7559 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058624 1.662712 -0.000012 2 6 0 1.398624 1.662712 -0.000012 3 6 0 2.103808 2.883702 -0.000012 4 6 0 1.612807 4.119751 -0.001162 5 6 0 -0.638758 2.870688 -0.000694 6 1 0 -0.491135 0.710395 0.000438 7 1 0 1.948132 0.710199 0.001303 8 1 0 3.203488 2.883782 0.000622 9 8 0 -0.180918 4.023070 -0.001716 10 8 0 -2.068758 2.870926 -0.000929 11 6 0 -2.545110 3.832185 -0.946429 12 1 0 -3.577493 3.644864 -1.156179 13 1 0 -2.436500 4.816117 -0.540249 14 1 0 -1.977767 3.754837 -1.850331 15 1 0 0.554110 4.274864 -0.002195 16 6 0 2.568011 5.327718 -0.001008 17 8 0 3.982491 5.117616 0.000373 18 8 0 2.108078 6.499056 -0.002093 19 6 0 4.256664 3.714827 0.044117 20 1 0 3.800022 3.289090 0.913097 21 1 0 3.860601 3.246492 -0.832636 22 1 0 5.314520 3.559261 0.084621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340000 0.000000 3 C 2.381931 1.410000 0.000000 4 C 2.907322 2.466356 1.330000 0.000000 5 C 1.394829 2.368572 2.742597 2.574820 0.000000 6 H 1.099610 2.116151 3.384818 4.006280 2.165331 7 H 2.116016 1.099655 2.179071 3.426002 3.370418 8 H 3.373601 2.179116 1.099680 2.014420 3.842268 9 O 2.372482 2.840113 2.553064 1.796329 1.240000 10 O 2.446535 3.671855 4.172586 3.887606 1.430000 11 C 3.518770 4.599495 4.838157 4.273698 2.335180 12 H 4.299651 5.479726 5.847502 5.338426 3.251255 13 H 4.057272 4.994396 4.963918 4.143962 2.703273 14 H 3.456523 4.381858 4.565283 4.055219 2.448636 15 H 2.658730 2.745276 2.082523 1.070000 1.842456 16 C 4.441766 3.847042 2.487710 1.540000 4.039846 17 O 5.228106 4.314247 2.918873 2.571214 5.138543 18 O 5.252664 4.888102 3.615357 2.430306 4.550841 19 C 4.672971 3.518738 2.308139 2.675069 4.967870 20 H 4.180542 3.040655 1.968565 2.511927 4.551136 21 H 4.201981 3.043509 1.977675 2.550786 4.591033 22 H 5.588246 4.351815 3.282105 3.744888 5.993574 6 7 8 9 10 6 H 0.000000 7 H 2.439267 0.000000 8 H 4.286473 2.510056 0.000000 9 O 3.327168 3.938017 3.571021 0.000000 10 O 2.675218 4.561157 5.272262 2.211644 0.000000 11 C 3.854989 5.552856 5.902775 2.553100 1.430000 12 H 4.412990 6.362748 6.920921 3.607290 2.051796 13 H 4.575340 6.031321 5.986311 2.450834 2.051796 14 H 3.860576 5.301985 5.570473 2.591909 2.051796 15 H 3.714563 3.827550 2.992377 0.776960 2.974975 16 C 5.538776 4.658941 2.525205 3.042815 5.247423 17 O 6.279882 4.854270 2.365768 4.304883 6.454861 18 O 6.345431 5.791066 3.777583 3.371945 5.532565 19 C 5.618729 3.789319 1.342277 4.448511 6.381627 20 H 5.088874 3.303263 1.163073 4.150120 5.954232 21 H 5.105232 3.284169 1.121461 4.198497 5.999173 22 H 6.467515 4.410970 2.218058 5.515652 7.415788 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 H 3.269970 4.335750 3.086455 3.177489 0.000000 16 C 5.410586 6.475618 5.059411 5.153449 2.272510 17 O 6.719995 7.788451 6.448769 6.388031 3.530444 18 O 5.445744 6.465605 4.875970 5.257456 2.713272 19 C 6.874524 7.925883 6.808287 6.516031 3.744956 20 H 6.634266 7.670476 6.583178 6.421549 3.513610 21 H 6.433437 7.455778 6.496360 5.948164 3.560907 22 H 7.931666 8.978575 7.877084 7.547167 4.814678 16 17 18 19 20 16 C 0.000000 17 O 1.430000 0.000000 18 O 1.258400 2.328477 0.000000 19 C 2.335595 1.430000 3.517170 0.000000 20 H 2.551361 2.051796 3.742208 1.070000 0.000000 21 H 2.587257 2.051796 3.786860 1.070000 1.747303 22 H 3.267734 2.051796 4.350997 1.070000 1.747303 21 22 21 H 0.000000 22 H 1.747303 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553819 1.678902 -0.072251 2 6 0 -0.280457 2.077541 0.051192 3 6 0 0.759923 1.125860 0.047483 4 6 0 0.668090 -0.196093 -0.066123 5 6 0 -1.850249 0.322295 -0.203756 6 1 0 -2.364996 2.421282 -0.069783 7 1 0 -0.047033 3.147199 0.154077 8 1 0 1.804985 1.452981 0.148153 9 8 0 -1.065791 -0.637787 -0.225376 10 8 0 -3.209079 -0.103363 -0.335270 11 6 0 -3.437275 -1.236416 0.506761 12 1 0 -4.489994 -1.382422 0.630716 13 1 0 -3.006891 -2.107015 0.057621 14 1 0 -2.985688 -1.067620 1.461997 15 1 0 -0.290993 -0.658681 -0.171350 16 6 0 1.942119 -1.060994 -0.046220 17 8 0 3.222641 -0.440227 0.094528 18 8 0 1.860190 -2.312143 -0.153390 19 6 0 3.060885 0.979299 0.155192 20 1 0 2.559457 1.319153 -0.726834 21 1 0 2.480334 1.235627 1.016677 22 1 0 4.021829 1.445281 0.221125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7873458 0.5768976 0.4448647 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.936291485685 3.172665845890 -0.136534600114 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 -0.529986979477 3.925982736634 0.096738508727 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 1.436046915253 2.127567977906 0.089730650436 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 1.262507016711 -0.370561465671 -0.124954661403 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 -3.496463836345 0.609049432798 -0.385042948900 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 -4.469195312387 4.575559842490 -0.131870187366 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 -0.088878923239 5.947344476592 0.291163935480 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 3.410927657972 2.745736237250 0.279968204050 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 -2.014052733327 -1.205243094929 -0.425899180707 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 -6.064280722768 -0.195327137911 -0.633569177691 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 -6.495508756457 -2.336487549291 0.957639481995 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 -8.484859468484 -2.612398653002 1.191880793377 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 -5.682201309928 -3.981681300862 0.108887040056 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 -5.642132450527 -2.017509024621 2.762774862688 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 -0.549896640445 -1.244726282912 -0.323803806894 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 3.670072309164 -2.004988650393 -0.087343575943 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 6.089909006699 -0.831908028029 0.178631572170 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 3.515249622760 -4.369316954018 -0.289864715606 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 5.784233964513 1.850607791739 0.293270580066 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 4.836672343760 2.492838251137 -1.373516490433 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 4.687151928053 2.334996677310 1.921241885005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 7.600155902245 2.731184778046 0.417865169520 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 426.7244369951 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.285927094060 A.U. after 25 cycles NFock= 24 Conv=0.65D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.38709 -1.22911 -1.15668 -1.13697 -1.09357 Alpha occ. eigenvalues -- -1.05616 -1.00736 -0.94951 -0.91440 -0.87069 Alpha occ. eigenvalues -- -0.80693 -0.73761 -0.70302 -0.67309 -0.64922 Alpha occ. eigenvalues -- -0.63876 -0.63124 -0.59400 -0.58218 -0.57925 Alpha occ. eigenvalues -- -0.56748 -0.54435 -0.53881 -0.53721 -0.49715 Alpha occ. eigenvalues -- -0.47995 -0.46865 -0.43144 -0.42587 -0.42359 Alpha occ. eigenvalues -- -0.40154 -0.38677 -0.28487 Alpha virt. eigenvalues -- -0.10300 -0.02222 0.01429 0.01597 0.04090 Alpha virt. eigenvalues -- 0.05786 0.05856 0.08524 0.11735 0.11870 Alpha virt. eigenvalues -- 0.13804 0.14025 0.14216 0.14697 0.15578 Alpha virt. eigenvalues -- 0.16365 0.17164 0.18356 0.18585 0.18841 Alpha virt. eigenvalues -- 0.20624 0.20830 0.21248 0.21654 0.22108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.38709 -1.22911 -1.15668 -1.13697 -1.09357 1 1 C 1S 0.05741 0.01538 0.05540 -0.03940 -0.20091 2 1PX 0.03579 0.02224 -0.04178 -0.02579 -0.06834 3 1PY -0.05313 0.00760 -0.06325 0.00126 0.01537 4 1PZ -0.00124 0.00187 -0.00274 -0.00059 -0.00475 5 2 C 1S 0.05736 0.08358 -0.01471 -0.06059 -0.26953 6 1PX -0.00175 0.05136 -0.01068 -0.00124 -0.02159 7 1PY -0.04712 -0.03213 0.00088 0.01746 0.07816 8 1PZ -0.00390 0.00081 0.00024 0.00155 0.00468 9 3 C 1S 0.11232 0.27945 -0.03461 -0.05275 -0.35634 10 1PX -0.04123 0.10745 0.01345 0.01863 0.00321 11 1PY -0.06293 -0.02662 0.02676 -0.02094 -0.00813 12 1PZ -0.00799 0.00443 0.00330 -0.00029 -0.00011 13 4 C 1S 0.23836 0.17409 -0.10585 0.05924 -0.18348 14 1PX -0.13233 0.10213 0.02465 0.07184 -0.02221 15 1PY -0.01641 0.09111 0.02677 -0.09321 -0.12153 16 1PZ -0.01060 0.01388 0.00477 -0.00218 -0.01146 17 5 C 1S 0.21666 -0.04799 0.32802 0.00509 -0.07658 18 1PX 0.19267 -0.01024 -0.16826 -0.06345 0.03837 19 1PY -0.14584 0.04635 -0.13654 -0.02351 -0.11321 20 1PZ 0.00366 0.00134 0.00487 0.00004 -0.01033 21 6 H 1S 0.00292 0.00275 0.02269 -0.00822 -0.06301 22 7 H 1S 0.00822 0.03116 -0.00558 -0.01913 -0.09071 23 8 H 1S 0.03491 0.29281 0.00416 -0.02563 -0.21800 24 9 O 1S 0.72655 -0.11526 0.05303 -0.02565 0.17707 25 1PX 0.16010 0.02062 -0.23974 -0.00615 -0.02038 26 1PY 0.14976 -0.02278 0.09010 -0.02601 -0.01657 27 1PZ 0.02504 -0.00137 0.00406 0.00065 -0.00443 28 10 O 1S -0.00759 -0.03533 0.68867 0.16096 -0.11866 29 1PX 0.02304 -0.01749 0.17182 0.02145 -0.02081 30 1PY -0.01350 0.00784 -0.09935 -0.02754 -0.00603 31 1PZ 0.00347 -0.00721 0.13014 0.02990 -0.02072 32 11 C 1S 0.01266 -0.01752 0.29886 0.07232 -0.03517 33 1PX 0.01263 -0.00746 0.07424 0.01230 -0.00453 34 1PY 0.00240 -0.00769 0.14293 0.03298 -0.02428 35 1PZ -0.00137 0.00533 -0.09378 -0.02273 0.01187 36 12 H 1S 0.00146 -0.00436 0.09203 0.02440 -0.01228 37 13 H 1S 0.01054 -0.00829 0.11725 0.02752 -0.00930 38 14 H 1S 0.01174 -0.00862 0.12725 0.02865 -0.01448 39 15 H 1S 0.44976 -0.01219 -0.09847 0.01028 0.01130 40 16 C 1S 0.05141 0.17113 -0.08372 0.45969 0.03170 41 1PX -0.04300 0.07929 0.04811 0.00811 0.19309 42 1PY 0.01445 0.16727 0.06644 -0.29807 0.10737 43 1PZ -0.00193 0.01792 0.00871 -0.02337 0.02213 44 17 O 1S 0.00405 0.47778 0.09045 0.13731 0.62413 45 1PX -0.00813 -0.15065 -0.00347 -0.09646 -0.08987 46 1PY 0.00814 0.16846 0.03376 -0.08652 0.00357 47 1PZ -0.00011 -0.00237 0.00168 -0.01393 -0.00832 48 18 O 1S 0.01373 -0.06758 -0.13603 0.69339 -0.15245 49 1PX -0.01031 0.01044 0.00587 0.02577 0.03361 50 1PY 0.01720 0.00677 -0.06563 0.32570 -0.03868 51 1PZ 0.00067 0.00099 -0.00493 0.02836 -0.00083 52 19 C 1S 0.02622 0.47209 0.04877 -0.03675 -0.09862 53 1PX -0.01373 -0.10113 0.00474 -0.00816 0.08856 54 1PY -0.00003 -0.09398 -0.02439 -0.03154 -0.21685 55 1PZ -0.00069 -0.00861 -0.00074 -0.00314 -0.00847 56 20 H 1S 0.02026 0.25228 0.01589 -0.01736 -0.11898 57 21 H 1S 0.02010 0.25465 0.01635 -0.01873 -0.12220 58 22 H 1S 0.00659 0.15028 0.01836 -0.02234 -0.04630 6 7 8 9 10 O O O O O Eigenvalues -- -1.05616 -1.00736 -0.94951 -0.91440 -0.87069 1 1 C 1S 0.47526 0.17229 0.04666 0.18446 -0.28248 2 1PX 0.07527 0.07524 0.11890 0.02997 0.19675 3 1PY -0.09380 0.06000 0.07511 0.09254 0.14557 4 1PZ -0.00397 0.01354 0.02548 0.00791 0.01946 5 2 C 1S 0.32639 0.22131 0.19965 0.14296 0.33341 6 1PX -0.13809 -0.04538 -0.01190 -0.11247 0.22654 7 1PY -0.06944 -0.05222 0.00518 0.05571 0.00383 8 1PZ -0.01581 -0.00651 0.00211 -0.00394 0.01526 9 3 C 1S 0.02760 0.14977 0.01364 -0.22531 0.30680 10 1PX -0.13827 -0.14651 -0.05747 -0.07874 -0.08587 11 1PY 0.08663 -0.08688 0.12444 0.14846 0.20552 12 1PZ -0.00263 -0.01612 0.00720 0.00585 0.01082 13 4 C 1S -0.13101 0.29852 -0.17575 -0.24285 -0.16037 14 1PX -0.00707 -0.04965 -0.04384 -0.21757 -0.04660 15 1PY 0.05348 0.01129 0.02648 -0.11962 0.16698 16 1PZ 0.00337 -0.00108 0.00169 -0.02628 0.00899 17 5 C 1S 0.39690 -0.17756 -0.12362 -0.13797 -0.22651 18 1PX 0.11119 -0.09400 0.18273 -0.08408 0.01419 19 1PY 0.14208 0.21137 -0.04515 0.15876 -0.27240 20 1PZ 0.00544 0.02411 0.05606 -0.00194 -0.04153 21 6 H 1S 0.15526 0.06934 0.00254 0.10190 -0.14633 22 7 H 1S 0.10207 0.07064 0.08994 0.07852 0.17816 23 8 H 1S -0.07379 -0.11138 0.00701 -0.06647 0.08846 24 9 O 1S -0.05157 -0.20165 0.05642 0.04672 0.14354 25 1PX -0.21443 0.35721 -0.07616 0.32227 -0.13477 26 1PY 0.21646 -0.15453 0.01100 -0.16999 -0.04553 27 1PZ -0.00531 0.01991 0.02676 0.00162 -0.02906 28 10 O 1S -0.19157 0.22419 -0.32869 0.23462 0.17067 29 1PX 0.11036 -0.10121 -0.17087 -0.07228 -0.04316 30 1PY 0.12592 -0.05081 -0.23818 0.04069 -0.05397 31 1PZ -0.05121 0.05568 0.12140 -0.01254 -0.05342 32 11 C 1S -0.18556 0.15456 0.56396 -0.10724 -0.20292 33 1PX 0.01150 -0.02619 -0.03702 -0.02243 0.01679 34 1PY -0.04149 0.04764 -0.09091 0.06426 0.07350 35 1PZ 0.04203 -0.03056 0.05788 -0.04538 -0.08705 36 12 H 1S -0.08272 0.07718 0.28440 -0.04555 -0.11439 37 13 H 1S -0.07342 0.05019 0.27347 -0.07098 -0.10144 38 14 H 1S -0.06321 0.05354 0.26839 -0.07118 -0.12846 39 15 H 1S -0.14308 0.18408 -0.06601 0.15227 -0.08265 40 16 C 1S 0.02172 0.11790 -0.09994 -0.27738 -0.12124 41 1PX 0.11279 0.01141 0.05700 -0.00053 0.14401 42 1PY -0.03901 0.13694 -0.08154 -0.16879 -0.07694 43 1PZ 0.00491 0.01284 -0.00230 -0.01519 0.00471 44 17 O 1S 0.23781 0.20011 0.05526 0.09590 0.12260 45 1PX -0.02917 -0.07408 0.04826 0.19789 0.02040 46 1PY -0.04475 -0.12274 0.02795 0.22062 -0.11412 47 1PZ -0.00564 -0.01248 0.00498 0.02589 -0.00399 48 18 O 1S 0.07264 -0.18542 0.10088 0.20662 0.10014 49 1PX 0.03097 -0.00220 0.01688 -0.01240 0.05205 50 1PY 0.02054 -0.00246 -0.01915 -0.07369 -0.04397 51 1PZ 0.00389 -0.00010 -0.00024 -0.00732 0.00040 52 19 C 1S -0.11005 -0.32410 0.04683 0.28251 -0.16906 53 1PX 0.03452 0.01010 0.02722 0.14452 -0.04341 54 1PY -0.07876 -0.10555 -0.00361 -0.02568 -0.00734 55 1PZ -0.00301 -0.00714 0.00233 0.00802 -0.00032 56 20 H 1S -0.07379 -0.16242 0.01149 0.06391 -0.04788 57 21 H 1S -0.07506 -0.16675 0.01338 0.06703 -0.04487 58 22 H 1S -0.04847 -0.15966 0.03212 0.18798 -0.10061 11 12 13 14 15 O O O O O Eigenvalues -- -0.80693 -0.73761 -0.70302 -0.67309 -0.64922 1 1 C 1S 0.15150 -0.04409 -0.05442 0.24482 -0.00903 2 1PX 0.06492 0.18283 -0.10112 -0.12222 -0.00471 3 1PY 0.20600 0.15096 0.08188 0.28298 -0.02036 4 1PZ 0.01993 0.02252 -0.00170 0.01109 0.10838 5 2 C 1S 0.19769 0.17667 0.12165 -0.11956 0.00384 6 1PX -0.14100 -0.09319 0.13383 -0.25613 0.00502 7 1PY 0.17779 0.06592 0.12398 0.10825 0.00164 8 1PZ 0.00375 -0.00204 0.02079 -0.01010 0.08134 9 3 C 1S -0.24988 -0.07817 0.06398 0.01726 -0.00888 10 1PX 0.08293 -0.13291 0.01562 0.25835 -0.00012 11 1PY 0.19434 -0.11432 0.11056 -0.22364 0.01318 12 1PZ 0.02025 -0.01943 0.01339 0.00185 0.13865 13 4 C 1S -0.17667 0.25900 0.02531 0.04947 -0.00465 14 1PX 0.15221 0.18559 0.04329 0.13740 -0.00953 15 1PY -0.27065 -0.11463 -0.08161 0.15994 -0.04255 16 1PZ -0.01257 0.00222 0.00077 0.02360 0.16816 17 5 C 1S -0.11860 -0.07879 0.07355 -0.12997 0.00205 18 1PX -0.00438 0.08113 -0.39137 0.00830 -0.00223 19 1PY -0.05674 -0.21005 -0.07257 -0.05868 -0.01029 20 1PZ -0.01056 -0.01863 -0.03049 -0.01745 0.24693 21 6 H 1S 0.11853 -0.03862 0.05231 0.28427 -0.01084 22 7 H 1S 0.17005 0.10914 0.15075 -0.02613 0.00826 23 8 H 1S 0.04079 -0.20143 0.02712 0.11462 0.01527 24 9 O 1S 0.17910 -0.03818 0.08320 0.17410 -0.01232 25 1PX -0.04991 -0.23285 -0.01464 -0.16278 -0.01148 26 1PY -0.15255 0.07973 -0.35972 -0.17841 -0.01219 27 1PZ -0.02072 -0.01836 -0.00433 -0.04303 0.36848 28 10 O 1S 0.04527 0.00911 -0.17928 0.00748 -0.04386 29 1PX -0.05279 -0.02333 0.47776 -0.09427 -0.00966 30 1PY -0.03170 -0.12694 0.26731 -0.08046 -0.01877 31 1PZ -0.01339 -0.01614 -0.03912 -0.01573 0.19527 32 11 C 1S -0.04154 -0.05431 0.06681 -0.02504 -0.04062 33 1PX -0.00041 0.02887 0.17637 -0.00842 0.07255 34 1PY 0.02281 0.03934 -0.22041 0.02286 0.14538 35 1PZ -0.03536 -0.07735 0.22806 -0.07691 0.04482 36 12 H 1S -0.02337 -0.05168 -0.03587 -0.01426 -0.07574 37 13 H 1S -0.01881 -0.01952 0.13250 -0.00125 -0.09014 38 14 H 1S -0.03576 -0.05763 0.18324 -0.05536 0.04434 39 15 H 1S -0.01133 -0.08567 0.07971 -0.06394 0.00380 40 16 C 1S 0.34242 0.12691 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0.80193 58 22 H 1S 0.00000 0.00000 0.80771 Gross orbital populations: 1 1 1 C 1S 1.08602 2 1PX 1.06983 3 1PY 0.99326 4 1PZ 1.16882 5 2 C 1S 1.07325 6 1PX 0.94425 7 1PY 1.04417 8 1PZ 1.09592 9 3 C 1S 1.12857 10 1PX 1.13468 11 1PY 0.98323 12 1PZ 1.07744 13 4 C 1S 1.12940 14 1PX 0.59071 15 1PY 0.94785 16 1PZ 1.67673 17 5 C 1S 1.07080 18 1PX 0.72617 19 1PY 0.84592 20 1PZ 0.98710 21 6 H 1S 0.80577 22 7 H 1S 0.84684 23 8 H 1S 0.69929 24 9 O 1S 1.62005 25 1PX 1.19931 26 1PY 1.56937 27 1PZ 1.88279 28 10 O 1S 1.86574 29 1PX 1.27557 30 1PY 1.51366 31 1PZ 1.66414 32 11 C 1S 1.08396 33 1PX 1.15881 34 1PY 0.93962 35 1PZ 1.03423 36 12 H 1S 0.83708 37 13 H 1S 0.85313 38 14 H 1S 0.85841 39 15 H 1S 0.67070 40 16 C 1S 1.10221 41 1PX 0.76044 42 1PY 0.80106 43 1PZ 0.70365 44 17 O 1S 1.87396 45 1PX 1.33256 46 1PY 1.22635 47 1PZ 1.86901 48 18 O 1S 1.87937 49 1PX 1.82200 50 1PY 1.23019 51 1PZ 1.54477 52 19 C 1S 1.09820 53 1PX 1.17452 54 1PY 0.85132 55 1PZ 1.16749 56 20 H 1S 0.80069 57 21 H 1S 0.80193 58 22 H 1S 0.80771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157591 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323911 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.344692 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.629990 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805766 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 0.837081 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 0.853127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858415 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.670701 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.367354 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.301873 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.476327 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 4.291527 0.000000 0.000000 0.000000 20 H 0.000000 0.800691 0.000000 0.000000 21 H 0.000000 0.000000 0.801934 0.000000 22 H 0.000000 0.000000 0.000000 0.807705 Mulliken charges: 1 1 C -0.317938 2 C -0.157591 3 C -0.323911 4 C -0.344692 5 C 0.370010 6 H 0.194234 7 H 0.153163 8 H 0.300708 9 O -0.271517 10 O -0.319115 11 C -0.216617 12 H 0.162919 13 H 0.146873 14 H 0.141585 15 H 0.329299 16 C 0.632646 17 O -0.301873 18 O -0.476327 19 C -0.291527 20 H 0.199309 21 H 0.198066 22 H 0.192295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123704 2 C -0.004428 3 C -0.023203 4 C -0.344692 5 C 0.370010 9 O 0.057782 10 O -0.319115 11 C 0.234761 16 C 0.632646 17 O -0.301873 18 O -0.476327 19 C 0.298142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1081 Y= 3.7611 Z= 1.6284 Tot= 4.0999 N-N= 4.267244369951D+02 E-N=-7.661541860659D+02 KE=-3.995376394808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.387088 -1.174131 2 O -1.229109 -1.121196 3 O -1.156684 -0.954346 4 O -1.136969 -0.927210 5 O -1.093568 -0.952974 6 O -1.056160 -0.977756 7 O -1.007364 -0.883241 8 O -0.949510 -0.894094 9 O -0.914398 -0.790560 10 O -0.870691 -0.830470 11 O -0.806933 -0.712551 12 O -0.737605 -0.619536 13 O -0.703022 -0.550055 14 O -0.673089 -0.608003 15 O -0.649217 -0.539140 16 O -0.638759 -0.502213 17 O -0.631240 -0.536863 18 O -0.594004 -0.473888 19 O -0.582184 -0.505645 20 O -0.579252 -0.472730 21 O -0.567478 -0.428627 22 O -0.544348 -0.411295 23 O -0.538815 -0.483480 24 O -0.537214 -0.430367 25 O -0.497154 -0.444432 26 O -0.479947 -0.439058 27 O -0.468652 -0.424867 28 O -0.431444 -0.302391 29 O -0.425866 -0.339236 30 O -0.423588 -0.316027 31 O -0.401543 -0.276881 32 O -0.386774 -0.354204 33 O -0.284866 -0.299419 34 V -0.103001 -0.273141 35 V -0.022222 -0.270341 36 V 0.014288 -0.170128 37 V 0.015975 -0.221909 38 V 0.040901 -0.183342 39 V 0.057860 -0.236938 40 V 0.058558 -0.203281 41 V 0.085237 -0.139497 42 V 0.117353 -0.129965 43 V 0.118697 -0.096081 44 V 0.138040 -0.248744 45 V 0.140246 -0.244459 46 V 0.142164 -0.136081 47 V 0.146972 -0.148780 48 V 0.155784 -0.220395 49 V 0.163647 -0.168841 50 V 0.171643 -0.234355 51 V 0.183555 -0.242004 52 V 0.185853 -0.243778 53 V 0.188406 -0.249641 54 V 0.206242 -0.204284 55 V 0.208299 -0.233530 56 V 0.212480 -0.224354 57 V 0.216544 -0.177599 58 V 0.221076 -0.225503 Total kinetic energy from orbitals=-3.995376394808D+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 -0.115948996 0.018656120 -0.000626053 2 6 0.121631829 0.033919190 0.002378193 3 6 -0.112820048 -0.126413607 -0.001639009 4 6 0.252639165 0.053333544 -0.000749110 5 6 -0.070148637 -0.186593023 0.004285804 6 1 -0.002943755 0.005083166 -0.000392198 7 1 -0.000458284 0.005514717 -0.000047375 8 1 -0.064158144 -0.085332620 -0.001022792 9 8 -0.132703045 0.096403310 0.000800388 10 8 0.034260737 -0.007244257 0.009132041 11 6 -0.002358675 0.011031508 -0.009350040 12 1 -0.012478266 -0.009407498 0.003556280 13 1 0.000151114 0.015099442 0.006973137 14 1 0.005475339 -0.000295195 -0.016168755 15 1 -0.021051046 0.100732985 0.000207970 16 6 -0.081443815 0.057426289 -0.000007058 17 8 -0.043484162 0.004578058 0.000146452 18 8 0.044471545 -0.071173638 -0.000361727 19 6 0.125038222 0.079215301 0.005132570 20 1 0.025327874 -0.000127373 0.063605594 21 1 0.032399024 -0.001125132 -0.066295140 22 1 0.018602023 0.006718712 0.000440829 ------------------------------------------------------------------- Cartesian Forces: Max 0.252639165 RMS 0.063667854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.677505590 RMS 0.190087845 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00588 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.01626 0.01931 0.01956 0.02157 Eigenvalues --- 0.02419 0.02448 0.02520 0.02882 0.03015 Eigenvalues --- 0.10344 0.10344 0.10344 0.10344 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.33718 0.33720 0.33725 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.40989 0.40989 0.40989 0.44003 Eigenvalues --- 0.46488 0.57205 0.59506 0.80209 0.87044 RFO step: Lambda=-1.61435604D+00 EMin= 2.36824076D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.36038042 RMS(Int)= 0.00818327 Iteration 2 RMS(Cart)= 0.02739086 RMS(Int)= 0.00007762 Iteration 3 RMS(Cart)= 0.00030823 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.29669 0.00000 0.04368 0.04368 2.57591 R2 2.63584 0.01874 0.00000 0.00290 0.00290 2.63875 R3 2.07796 -0.00293 0.00000 -0.00048 -0.00048 2.07748 R4 2.66451 0.10323 0.00000 0.01617 0.01617 2.68069 R5 2.07805 -0.00501 0.00000 -0.00083 -0.00083 2.07722 R6 2.51334 0.08323 0.00000 0.01212 0.01212 2.52546 R7 2.07809 -0.06416 0.00000 -0.01058 -0.01058 2.06751 R8 2.02201 0.03543 0.00000 0.00574 0.00574 2.02775 R9 2.91018 0.13423 0.00000 0.02274 0.02274 2.93292 R10 2.34326 0.04059 0.00000 0.00526 0.00526 2.34852 R11 2.70231 -0.02505 0.00000 -0.00398 -0.00398 2.69833 R12 2.70231 0.02402 0.00000 0.00382 0.00382 2.70613 R13 2.02201 0.01299 0.00000 0.00210 0.00210 2.02411 R14 2.02201 0.01655 0.00000 0.00268 0.00268 2.02469 R15 2.02201 0.01658 0.00000 0.00269 0.00269 2.02469 R16 2.70231 0.14306 0.00000 0.02275 0.02275 2.72506 R17 2.37803 -0.08250 0.00000 -0.01099 -0.01099 2.36704 R18 2.70231 -0.04437 0.00000 -0.00706 -0.00706 2.69525 R19 2.02201 0.04090 0.00000 0.00663 0.00663 2.02863 R20 2.02201 0.04282 0.00000 0.00694 0.00694 2.02894 R21 2.02201 0.01743 0.00000 0.00282 0.00282 2.02483 A1 2.09437 0.58272 0.00000 0.10225 0.10225 2.19662 A2 2.09435 -0.28607 0.00000 -0.05017 -0.05017 2.04418 A3 2.09447 -0.29665 0.00000 -0.05208 -0.05208 2.04239 A4 2.09455 0.67751 0.00000 0.11888 0.11888 2.21343 A5 2.09406 -0.33630 0.00000 -0.05900 -0.05900 2.03506 A6 2.09458 -0.34120 0.00000 -0.05988 -0.05988 2.03469 A7 2.23972 0.36589 0.00000 0.06420 0.06420 2.30392 A8 2.09462 -0.27160 0.00000 -0.04818 -0.04818 2.04644 A9 1.94884 -0.09428 0.00000 -0.01602 -0.01602 1.93283 A10 2.09440 -0.12695 0.00000 -0.02170 -0.02170 2.07270 A11 2.09440 0.44926 0.00000 0.07883 0.07883 2.17323 A12 2.09440 -0.32231 0.00000 -0.05713 -0.05713 2.03726 A13 2.23985 0.24638 0.00000 0.04254 0.04254 2.28238 A14 2.09453 -0.12037 0.00000 -0.02078 -0.02078 2.07375 A15 1.94880 -0.12601 0.00000 -0.02176 -0.02176 1.92705 A16 1.91063 0.02876 0.00000 0.00497 0.00497 1.91560 A17 1.91063 -0.01674 0.00000 -0.00305 -0.00305 1.90758 A18 1.91063 0.00218 0.00000 0.00040 0.00040 1.91103 A19 1.91063 0.00841 0.00000 0.00154 0.00154 1.91217 A20 1.91063 0.00280 0.00000 0.00049 0.00049 1.91112 A21 1.91063 0.00167 0.00000 0.00029 0.00029 1.91092 A22 1.91063 0.00168 0.00000 0.00034 0.00034 1.91097 A23 2.09241 0.61972 0.00000 0.10699 0.10699 2.19940 A24 2.09836 -0.29157 0.00000 -0.05034 -0.05034 2.04802 A25 2.09241 -0.32815 0.00000 -0.05665 -0.05665 2.03576 A26 1.91114 0.64649 0.00000 0.11161 0.11161 2.02275 A27 1.91063 0.00836 0.00000 0.00160 0.00159 1.91222 A28 1.91063 0.00265 0.00000 0.00056 0.00054 1.91117 A29 1.91063 -0.03730 0.00000 -0.00693 -0.00694 1.90369 A30 1.91063 0.06304 0.00000 0.01176 0.01174 1.92238 A31 1.91063 -0.01756 0.00000 -0.00334 -0.00335 1.90728 A32 1.91063 -0.01919 0.00000 -0.00366 -0.00367 1.90696 D1 0.00056 -0.00089 0.00000 -0.00017 -0.00017 0.00039 D2 3.14078 -0.00043 0.00000 -0.00008 -0.00008 3.14069 D3 -3.14112 -0.00014 0.00000 -0.00003 -0.00003 -3.14115 D4 -0.00091 0.00032 0.00000 0.00006 0.00006 -0.00085 D5 0.00038 -0.00004 0.00000 -0.00001 -0.00001 0.00037 D6 3.14140 0.00239 0.00000 0.00047 0.00047 -3.14131 D7 -3.14112 -0.00078 0.00000 -0.00015 -0.00016 -3.14128 D8 -0.00010 0.00164 0.00000 0.00032 0.00033 0.00023 D9 -0.00110 -0.00010 0.00000 -0.00002 -0.00002 -0.00112 D10 3.14093 0.00046 0.00000 0.00009 0.00009 3.14102 D11 -3.14131 -0.00057 0.00000 -0.00011 -0.00011 -3.14143 D12 0.00072 -0.00001 0.00000 0.00000 0.00000 0.00071 D13 0.00007 -0.00064 0.00000 -0.00013 -0.00013 -0.00006 D14 -3.14152 0.00034 0.00000 0.00007 0.00007 -3.14146 D15 3.14125 -0.00121 0.00000 -0.00024 -0.00024 3.14102 D16 -0.00034 -0.00024 0.00000 -0.00005 -0.00004 -0.00038 D17 0.00000 -0.00128 0.00000 -0.00025 -0.00025 -0.00025 D18 3.14159 -0.00301 0.00000 -0.00060 -0.00060 3.14100 D19 3.14159 -0.00031 0.00000 -0.00006 -0.00006 3.14153 D20 0.00000 -0.00204 0.00000 -0.00041 -0.00041 -0.00041 D21 -2.36493 -0.00127 0.00000 -0.00025 -0.00024 -2.36517 D22 0.77618 0.00090 0.00000 0.00018 0.00017 0.77635 D23 2.85942 0.00136 0.00000 0.00026 0.00026 2.85968 D24 -1.32937 -0.00412 0.00000 -0.00077 -0.00077 -1.33013 D25 0.76503 0.00442 0.00000 0.00083 0.00083 0.76586 D26 -0.03168 -0.00587 0.00000 -0.00116 -0.00116 -0.03284 D27 3.10992 -0.00415 0.00000 -0.00082 -0.00082 3.10910 D28 -1.00803 -0.03797 0.00000 -0.00708 -0.00709 -1.01512 D29 1.08636 0.04598 0.00000 0.00865 0.00865 1.09501 D30 -3.10243 0.00126 0.00000 0.00027 0.00027 -3.10216 Item Value Threshold Converged? Maximum Force 0.677506 0.000450 NO RMS Force 0.190088 0.000300 NO Maximum Displacement 1.080702 0.001800 NO RMS Displacement 0.383581 0.001200 NO Predicted change in Energy=-5.087386D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139827 1.773348 -0.041700 2 6 0 1.223186 1.770552 -0.025467 3 6 0 2.075377 2.904240 0.003353 4 6 0 1.818838 4.215687 0.020740 5 6 0 -0.955601 2.906606 -0.033249 6 1 0 -0.642809 0.796045 -0.063342 7 1 0 1.713507 0.786791 -0.034519 8 1 0 3.153814 2.720189 0.013768 9 8 0 -0.665943 4.114952 -0.010740 10 8 0 -2.372956 2.734536 -0.052583 11 6 0 -2.958417 3.645587 -0.989549 12 1 0 -3.958557 3.332143 -1.210356 13 1 0 -2.977199 4.630014 -0.567070 14 1 0 -2.379373 3.654425 -1.890979 15 1 0 0.796617 4.541892 0.012704 16 6 0 2.904946 5.323932 0.051987 17 8 0 4.331400 5.113047 0.067088 18 8 0 2.512888 6.513506 0.065069 19 6 0 4.759721 3.752872 0.093570 20 1 0 4.351760 3.264329 0.958041 21 1 0 4.432484 3.256566 -0.800502 22 1 0 5.829691 3.723608 0.142649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363113 0.000000 3 C 2.487584 1.418558 0.000000 4 C 3.131339 2.517066 1.336416 0.000000 5 C 1.396364 2.457193 3.031200 3.068243 0.000000 6 H 1.099355 2.105478 3.440562 4.214347 2.133827 7 H 2.099570 1.099218 2.148482 3.430958 3.408483 8 H 3.427486 2.151900 1.094080 2.004676 4.113911 9 O 2.400181 3.010854 2.996808 2.487021 1.242783 10 O 2.431227 3.723203 4.451920 4.446383 1.427892 11 C 3.513993 4.683056 5.184065 4.916081 2.339203 12 H 4.286992 5.540126 6.169648 5.972817 3.253368 13 H 4.060448 5.110098 5.369563 4.849656 2.709605 14 H 3.460326 4.472980 4.898579 4.647005 2.457137 15 H 2.923136 2.804237 2.077792 1.073038 2.397194 16 C 4.678255 3.932025 2.558410 1.552036 4.555717 17 O 5.581872 4.565286 3.157932 2.668403 5.729820 18 O 5.432992 4.916009 3.636211 2.400759 5.004979 19 C 5.286056 4.055964 2.816739 2.977969 5.779028 20 H 4.837030 3.603697 2.494597 2.863444 5.410980 21 H 4.866389 3.620567 2.515208 2.902671 5.453678 22 H 6.282726 5.006253 3.845210 4.042765 6.836565 6 7 8 9 10 6 H 0.000000 7 H 2.356510 0.000000 8 H 4.257068 2.411399 0.000000 9 O 3.319405 4.091333 4.066511 0.000000 10 O 2.598322 4.526943 5.527188 2.195722 0.000000 11 C 3.786792 5.559826 6.262777 2.536495 1.432021 12 H 4.329160 6.327221 7.242845 3.590707 2.052244 13 H 4.516907 6.087422 6.447801 2.432426 2.054908 14 H 3.811332 5.331176 5.925962 2.585194 2.055709 15 H 4.013615 3.865708 2.979091 1.523781 3.649245 16 C 5.753401 4.691765 2.615889 3.770519 5.879809 17 O 6.587585 5.057685 2.667456 5.096635 7.114775 18 O 6.531790 5.783096 3.847424 3.982935 6.177858 19 C 6.160745 4.253641 1.910952 5.438732 7.206487 20 H 5.664042 3.752832 1.619510 5.180679 6.820839 21 H 5.688248 3.752246 1.608021 5.230153 6.866288 22 H 7.106779 5.059570 2.860730 6.509219 8.264369 11 12 13 14 15 11 C 0.000000 12 H 1.071114 0.000000 13 H 1.071419 1.749671 0.000000 14 H 1.071422 1.749553 1.749830 0.000000 15 H 3.988502 5.056782 3.819109 3.807692 0.000000 16 C 6.187137 7.257301 5.955199 5.872513 2.249040 17 O 7.510749 8.574781 7.351946 7.141155 3.581043 18 O 6.266765 7.323072 5.838510 5.994555 2.614496 19 C 7.794505 8.825283 7.814459 7.410452 4.041694 20 H 7.574770 8.588825 7.609514 7.319648 3.894210 21 H 7.403545 8.401384 7.539513 6.910053 3.941180 22 H 8.861083 9.889068 8.881812 8.457492 5.100814 16 17 18 19 20 16 C 0.000000 17 O 1.442037 0.000000 18 O 1.252585 2.295273 0.000000 19 C 2.431080 1.426266 3.559519 0.000000 20 H 2.675101 2.052308 3.838750 1.073506 0.000000 21 H 2.708157 2.051695 3.878366 1.073671 1.760412 22 H 3.335174 2.044780 4.334828 1.071494 1.749308 21 22 21 H 0.000000 22 H 1.749243 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670300 1.561785 -0.082035 2 6 0 -0.365854 1.941596 0.028598 3 6 0 0.769653 1.091358 0.033720 4 6 0 0.893431 -0.236013 -0.059941 5 6 0 -2.132207 0.250420 -0.211642 6 1 0 -2.427303 2.358863 -0.068108 7 1 0 -0.173416 3.019751 0.122571 8 1 0 1.750559 1.566102 0.130955 9 8 0 -1.514413 -0.827038 -0.255509 10 8 0 -3.537931 0.023116 -0.317237 11 6 0 -3.915642 -1.072467 0.524023 12 1 0 -4.977611 -1.062043 0.663301 13 1 0 -3.624506 -1.994536 0.062541 14 1 0 -3.429586 -0.979207 1.474284 15 1 0 0.006366 -0.831421 -0.160010 16 6 0 2.245776 -0.997151 -0.034475 17 8 0 3.552459 -0.400347 0.091514 18 8 0 2.205386 -2.245314 -0.131567 19 6 0 3.582778 1.023978 0.159448 20 1 0 3.122955 1.435592 -0.718933 21 1 0 3.060704 1.352093 1.038396 22 1 0 4.602017 1.350431 0.211229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9207970 0.4458085 0.3679587 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 409.0296996786 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006694 -0.000104 0.001243 Ang= 0.78 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = -0.144078925749 A.U. after 27 cycles NFock= 26 Conv=0.55D-08 -V/T= 0.9963 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 0.031223679 -0.041250024 0.003799311 2 6 -0.031544963 -0.012382187 0.000023140 3 6 0.022911030 0.018227855 0.000244871 4 6 0.052195559 0.012487553 0.000733071 5 6 -0.042578047 0.075382950 0.006052315 6 1 -0.004277714 -0.000327032 0.000052883 7 1 0.002720638 -0.000198841 -0.000470712 8 1 -0.002203830 -0.024489371 -0.000844884 9 8 -0.022663478 -0.030928423 -0.002766452 10 8 0.018162586 -0.030291964 -0.000893448 11 6 -0.005341051 0.010075230 -0.004653193 12 1 -0.010336624 -0.010717396 0.003924732 13 1 -0.000451495 0.014721816 0.007290924 14 1 0.005962939 0.000750944 -0.013654702 15 1 -0.000709584 0.028876997 0.000747809 16 6 -0.030090180 0.042688314 0.000558526 17 8 -0.044703859 0.018911563 -0.000348334 18 8 0.038590226 -0.070752590 -0.000969040 19 6 0.009919072 0.004376756 0.000478269 20 1 -0.000702637 -0.007056965 0.016013330 21 1 0.000304590 -0.006948320 -0.015902491 22 1 0.013613142 0.008843136 0.000584077 ------------------------------------------------------------------- Cartesian Forces: Max 0.075382950 RMS 0.022276957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133651101 RMS 0.034446143 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.30D-01 DEPred=-5.09D-01 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0064D-01 Trust test= 8.45D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00587 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.01652 0.01945 0.01956 0.02157 Eigenvalues --- 0.02420 0.02459 0.02520 0.02882 0.03015 Eigenvalues --- 0.10333 0.10337 0.10361 0.10405 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.21978 Eigenvalues --- 0.22000 0.22000 0.23722 0.24961 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28460 0.33693 Eigenvalues --- 0.33720 0.33725 0.37181 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40691 Eigenvalues --- 0.40980 0.40989 0.40989 0.43861 0.46420 Eigenvalues --- 0.55386 0.59422 0.79859 0.86857 4.92108 RFO step: Lambda=-6.24906819D-02 EMin= 2.36825023D-03 Quartic linear search produced a step of 0.06513. Iteration 1 RMS(Cart)= 0.30153073 RMS(Int)= 0.02077165 Iteration 2 RMS(Cart)= 0.13859444 RMS(Int)= 0.00367874 Iteration 3 RMS(Cart)= 0.00698274 RMS(Int)= 0.00011524 Iteration 4 RMS(Cart)= 0.00001413 RMS(Int)= 0.00011499 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57591 0.03028 0.00284 -0.01606 -0.01322 2.56269 R2 2.63875 0.05695 0.00019 0.10954 0.10973 2.74847 R3 2.07748 0.00225 -0.00003 0.00712 0.00709 2.08457 R4 2.68069 0.05566 0.00105 0.08696 0.08801 2.76870 R5 2.07722 0.00140 -0.00005 0.00567 0.00562 2.08284 R6 2.52546 0.02349 0.00079 0.02005 0.02084 2.54630 R7 2.06751 0.00194 -0.00069 0.03024 0.02955 2.09707 R8 2.02775 0.00945 0.00037 0.01056 0.01093 2.03868 R9 2.93292 -0.01623 0.00148 -0.11128 -0.10980 2.82312 R10 2.34852 -0.03540 0.00034 -0.04599 -0.04565 2.30287 R11 2.69833 -0.00597 -0.00026 -0.00538 -0.00564 2.69268 R12 2.70613 0.01823 0.00025 0.03332 0.03357 2.73970 R13 2.02411 0.01198 0.00014 0.02469 0.02483 2.04894 R14 2.02469 0.01641 0.00017 0.03427 0.03444 2.05913 R15 2.02469 0.01472 0.00017 0.03012 0.03029 2.05499 R16 2.72506 -0.02398 0.00148 -0.09994 -0.09846 2.62660 R17 2.36704 -0.07928 -0.00072 -0.08488 -0.08560 2.28144 R18 2.69525 0.00772 -0.00046 0.03163 0.03117 2.72642 R19 2.02863 0.01637 0.00043 0.02556 0.02599 2.05462 R20 2.02894 0.01636 0.00045 0.02484 0.02530 2.05424 R21 2.02483 0.01338 0.00018 0.02655 0.02673 2.05156 A1 2.19662 0.11284 0.00666 0.08606 0.09272 2.28934 A2 2.04418 -0.05262 -0.00327 -0.02890 -0.03217 2.01201 A3 2.04239 -0.06021 -0.00339 -0.05716 -0.06055 1.98183 A4 2.21343 0.13365 0.00774 0.10933 0.11708 2.33050 A5 2.03506 -0.06440 -0.00384 -0.04492 -0.04876 1.98630 A6 2.03469 -0.06925 -0.00390 -0.06441 -0.06831 1.96638 A7 2.30392 0.06093 0.00418 0.01672 0.02090 2.32482 A8 2.04644 -0.05582 -0.00314 -0.06231 -0.06545 1.98099 A9 1.93283 -0.00512 -0.00104 0.04559 0.04455 1.97738 A10 2.07270 0.00364 -0.00141 0.09831 0.09689 2.16959 A11 2.17323 0.04809 0.00513 -0.08008 -0.07495 2.09828 A12 2.03726 -0.05173 -0.00372 -0.01822 -0.02195 2.01531 A13 2.28238 0.04326 0.00277 0.01944 0.02217 2.30455 A14 2.07375 -0.05165 -0.00135 -0.11335 -0.11474 1.95902 A15 1.92705 0.00839 -0.00142 0.09391 0.09246 2.01951 A16 1.91560 0.02900 0.00032 0.08378 0.08410 1.99970 A17 1.90758 -0.01610 -0.00020 -0.06694 -0.06728 1.84030 A18 1.91103 0.00110 0.00003 0.00440 0.00407 1.91511 A19 1.91217 0.00666 0.00010 0.02734 0.02731 1.93948 A20 1.91112 0.00380 0.00003 0.01223 0.01186 1.92298 A21 1.91092 0.00312 0.00002 0.01208 0.01220 1.92312 A22 1.91097 0.00141 0.00002 0.01080 0.01049 1.92146 A23 2.19940 0.07333 0.00697 -0.07183 -0.06486 2.13454 A24 2.04802 -0.01951 -0.00328 0.08482 0.08154 2.12956 A25 2.03576 -0.05383 -0.00369 -0.01300 -0.01669 2.01907 A26 2.02275 0.08687 0.00727 -0.03965 -0.03238 1.99037 A27 1.91222 0.00594 0.00010 0.02174 0.02184 1.93406 A28 1.91117 0.00527 0.00004 0.02341 0.02345 1.93462 A29 1.90369 -0.01817 -0.00045 -0.05806 -0.05832 1.84537 A30 1.92238 0.00570 0.00076 -0.02113 -0.02053 1.90185 A31 1.90728 0.00035 -0.00022 0.01496 0.01491 1.92219 A32 1.90696 0.00063 -0.00024 0.01858 0.01855 1.92551 D1 0.00039 0.00031 -0.00001 0.00540 0.00539 0.00578 D2 3.14069 0.00052 -0.00001 0.00704 0.00705 -3.13545 D3 -3.14115 0.00024 0.00000 0.00293 0.00292 -3.13823 D4 -0.00085 0.00045 0.00000 0.00457 0.00457 0.00373 D5 0.00037 -0.00069 0.00000 -0.00872 -0.00867 -0.00830 D6 -3.14131 0.00102 0.00003 0.00797 0.00796 -3.13335 D7 -3.14128 -0.00061 -0.00001 -0.00626 -0.00623 3.13568 D8 0.00023 0.00110 0.00002 0.01043 0.01041 0.01063 D9 -0.00112 0.00011 0.00000 0.00162 0.00163 0.00051 D10 3.14102 0.00029 0.00001 0.00272 0.00270 -3.13946 D11 -3.14143 -0.00010 -0.00001 -0.00003 -0.00002 -3.14145 D12 0.00071 0.00008 0.00000 0.00106 0.00105 0.00177 D13 -0.00006 -0.00018 -0.00001 -0.00091 -0.00094 -0.00100 D14 -3.14146 0.00013 0.00000 0.00091 0.00096 -3.14050 D15 3.14102 -0.00037 -0.00002 -0.00198 -0.00204 3.13898 D16 -0.00038 -0.00006 0.00000 -0.00015 -0.00014 -0.00052 D17 -0.00025 -0.00053 -0.00002 -0.00505 -0.00498 -0.00524 D18 3.14100 -0.00117 -0.00004 -0.01043 -0.01048 3.13051 D19 3.14153 -0.00023 0.00000 -0.00327 -0.00326 3.13827 D20 -0.00041 -0.00088 -0.00003 -0.00865 -0.00876 -0.00916 D21 -2.36517 -0.00742 -0.00002 -0.10116 -0.10128 -2.46645 D22 0.77635 -0.00604 0.00001 -0.08768 -0.08756 0.68879 D23 2.85968 0.00155 0.00002 0.01321 0.01281 2.87249 D24 -1.33013 -0.00297 -0.00005 -0.01001 -0.00998 -1.34012 D25 0.76586 0.00354 0.00005 0.02275 0.02315 0.78901 D26 -0.03284 -0.00188 -0.00008 -0.01266 -0.01264 -0.04547 D27 3.10910 -0.00125 -0.00005 -0.00733 -0.00748 3.10161 D28 -1.01512 -0.00723 -0.00046 -0.01247 -0.01320 -1.02832 D29 1.09501 0.00680 0.00056 -0.01025 -0.00939 1.08563 D30 -3.10216 -0.00022 0.00002 -0.00862 -0.00864 -3.11080 Item Value Threshold Converged? Maximum Force 0.133651 0.000450 NO RMS Force 0.034446 0.000300 NO Maximum Displacement 1.344021 0.001800 NO RMS Displacement 0.429727 0.001200 NO Predicted change in Energy=-4.891765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062168 2.035967 -0.119579 2 6 0 1.291710 2.098969 -0.073690 3 6 0 2.248497 3.206279 -0.002767 4 6 0 2.107686 4.545606 0.041707 5 6 0 -1.069960 3.084643 -0.120396 6 1 0 -0.485059 1.018231 -0.166704 7 1 0 1.783915 1.112993 -0.093916 8 1 0 3.307564 2.875441 0.017194 9 8 0 -0.983808 4.299300 -0.073108 10 8 0 -2.394001 2.560272 -0.168470 11 6 0 -3.311775 3.315394 -0.998749 12 1 0 -4.162533 2.662029 -1.156650 13 1 0 -3.623581 4.218560 -0.474921 14 1 0 -2.855798 3.574616 -1.951346 15 1 0 1.158378 5.057972 0.029335 16 6 0 3.312296 5.426497 0.110823 17 8 0 4.604923 4.916307 0.138117 18 8 0 3.224113 6.630191 0.140619 19 6 0 4.667698 3.474997 0.153785 20 1 0 4.145505 3.074947 1.019466 21 1 0 4.226655 3.058757 -0.748388 22 1 0 5.723290 3.226897 0.206549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356120 0.000000 3 C 2.592768 1.465131 0.000000 4 C 3.321531 2.581699 1.347443 0.000000 5 C 1.454429 2.559535 3.322768 3.501161 0.000000 6 H 1.103107 2.081719 3.505247 4.382709 2.148094 7 H 2.064113 1.102190 2.146157 3.450514 3.468819 8 H 3.475417 2.162138 1.109719 2.056638 4.384680 9 O 2.444229 3.165350 3.412834 3.103415 1.218627 10 O 2.390550 3.715676 4.690157 4.924521 1.424907 11 C 3.601363 4.850515 5.649824 5.653895 2.418778 12 H 4.275566 5.589151 6.536739 6.655792 3.288835 13 H 4.192092 5.367842 5.977369 5.763791 2.816458 14 H 3.677931 4.785911 5.475989 5.436107 2.604164 15 H 3.262579 2.963796 2.148989 1.078822 2.980258 16 C 4.789132 3.897340 2.464537 1.493932 4.974125 17 O 5.490401 4.354267 2.914925 2.526441 5.968762 18 O 5.654577 4.930729 3.563083 2.366789 5.574774 19 C 4.951482 3.652739 2.439109 2.777126 5.757454 20 H 4.481229 3.208063 2.158900 2.696582 5.338582 21 H 4.453707 3.160746 2.119156 2.706474 5.333777 22 H 5.915759 4.581448 3.481153 3.852111 6.802601 6 7 8 9 10 6 H 0.000000 7 H 2.272118 0.000000 8 H 4.226942 2.332396 0.000000 9 O 3.320079 4.220578 4.522323 0.000000 10 O 2.453967 4.422122 5.713287 2.240972 0.000000 11 C 3.736252 5.624531 6.711286 2.691527 1.449787 12 H 4.147997 6.236118 7.564774 3.736176 2.028438 13 H 4.493041 6.247457 7.077211 2.671399 2.087031 14 H 3.916689 5.571048 6.507767 2.749053 2.102569 15 H 4.365641 3.996166 3.063101 2.274871 4.347071 16 C 5.824924 4.580850 2.552779 4.445325 6.391798 17 O 6.418397 4.741004 2.421342 5.626653 7.391199 18 O 6.733981 5.706895 3.757705 4.815115 6.944277 19 C 5.717458 3.735856 1.492679 5.715810 7.127985 20 H 5.203768 3.265882 1.321551 5.385407 6.666425 21 H 5.167432 3.190816 1.210144 5.398507 6.664674 22 H 6.600085 4.480797 2.448491 6.798045 8.153247 11 12 13 14 15 11 C 0.000000 12 H 1.084254 0.000000 13 H 1.089646 1.782698 0.000000 14 H 1.087452 1.780986 1.784372 0.000000 15 H 4.906711 5.954763 4.881190 4.715618 0.000000 16 C 7.040329 8.069811 7.064602 6.762203 2.186736 17 O 8.156562 9.144751 8.280757 7.863100 3.451169 18 O 7.416460 8.484796 7.285998 7.118861 2.598368 19 C 8.063858 8.963880 8.348261 7.813098 3.851833 20 H 7.729297 8.598225 7.993731 7.621918 3.719633 21 H 7.546951 8.408481 7.940159 7.202386 3.743799 22 H 9.115535 9.995343 9.424001 8.853145 4.921652 16 17 18 19 20 16 C 0.000000 17 O 1.389936 0.000000 18 O 1.207287 2.200918 0.000000 19 C 2.376408 1.442761 3.469778 0.000000 20 H 2.655119 2.092474 3.776387 1.087258 0.000000 21 H 2.679644 2.092719 3.814521 1.087057 1.769790 22 H 3.265011 2.027198 4.222871 1.085639 1.781384 21 22 21 H 0.000000 22 H 1.783282 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603251 1.356961 -0.085720 2 6 0 -0.286156 1.667273 0.003875 3 6 0 0.940395 0.866092 0.020865 4 6 0 1.177995 -0.458468 -0.047617 5 6 0 -2.279379 0.073793 -0.193860 6 1 0 -2.292081 2.218477 -0.073540 7 1 0 -0.088114 2.748794 0.080790 8 1 0 1.864702 1.473746 0.109677 9 8 0 -1.858613 -1.068898 -0.241447 10 8 0 -3.694947 0.215127 -0.274805 11 6 0 -4.443871 -0.790101 0.453556 12 1 0 -5.452397 -0.399471 0.530304 13 1 0 -4.444557 -1.725281 -0.105698 14 1 0 -4.026175 -0.948092 1.445080 15 1 0 0.409323 -1.210450 -0.134347 16 6 0 2.579268 -0.974425 -0.002274 17 8 0 3.678448 -0.130370 0.104010 18 8 0 2.828559 -2.154736 -0.049852 19 6 0 3.343821 1.273048 0.105602 20 1 0 2.815858 1.545353 -0.805021 21 1 0 2.722302 1.521561 0.962135 22 1 0 4.290640 1.801346 0.160804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430138 0.3858620 0.3310628 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 403.3733556059 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.015506 0.003552 -0.008167 Ang= 2.05 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) = -0.124114702168 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9968 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 0.015929336 -0.006647792 0.003884096 2 6 -0.015738341 0.011533524 0.000143151 3 6 -0.065205793 0.009745668 -0.002316719 4 6 0.004415168 -0.023430040 -0.000743178 5 6 -0.019061486 0.027676642 0.002361475 6 1 -0.004766611 0.000569076 -0.000031789 7 1 0.003671093 0.000097369 -0.000166673 8 1 -0.063950132 -0.043173640 -0.002573553 9 8 0.008688207 -0.014745812 -0.003254156 10 8 0.017947740 -0.008233201 -0.009384353 11 6 0.000330105 0.006143337 0.003876142 12 1 -0.001960490 -0.006739192 0.002371440 13 1 0.000467651 0.003225222 0.003206717 14 1 0.003116907 0.000151698 -0.002270751 15 1 -0.009246692 0.005220516 0.000039833 16 6 -0.015961594 0.015266119 -0.000353780 17 8 -0.003850246 -0.007625566 0.000200220 18 8 0.006709376 0.001378379 -0.000000435 19 6 0.089650725 0.030783595 0.010047710 20 1 0.014684122 -0.001915618 0.028476941 21 1 0.025285700 -0.002037199 -0.033845785 22 1 0.008845256 0.002756917 0.000333445 ------------------------------------------------------------------- Cartesian Forces: Max 0.089650725 RMS 0.019993691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.424805498 RMS 0.086718681 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.00D-02 DEPred=-4.89D-02 R=-4.08D-01 Trust test=-4.08D-01 RLast= 4.34D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61396. Iteration 1 RMS(Cart)= 0.22607417 RMS(Int)= 0.01031516 Iteration 2 RMS(Cart)= 0.04189430 RMS(Int)= 0.00024781 Iteration 3 RMS(Cart)= 0.00052324 RMS(Int)= 0.00002731 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56269 -0.02075 0.00811 0.00000 0.00811 2.57081 R2 2.74847 -0.00121 -0.06737 0.00000 -0.06737 2.68111 R3 2.08457 0.00130 -0.00435 0.00000 -0.00435 2.08022 R4 2.76870 -0.01552 -0.05403 0.00000 -0.05403 2.71466 R5 2.08284 0.00156 -0.00345 0.00000 -0.00345 2.07939 R6 2.54630 0.00782 -0.01279 0.00000 -0.01279 2.53350 R7 2.09707 -0.04821 -0.01814 0.00000 -0.01814 2.07892 R8 2.03868 0.01062 -0.00671 0.00000 -0.00671 2.03197 R9 2.82312 0.12407 0.06741 0.00000 0.06741 2.89054 R10 2.30287 -0.01421 0.02803 0.00000 0.02803 2.33090 R11 2.69268 -0.01641 0.00346 0.00000 0.00346 2.69615 R12 2.73970 -0.00390 -0.02061 0.00000 -0.02061 2.71909 R13 2.04894 0.00525 -0.01525 0.00000 -0.01525 2.03370 R14 2.05913 0.00408 -0.02115 0.00000 -0.02115 2.03798 R15 2.05499 0.00333 -0.01860 0.00000 -0.01860 2.03639 R16 2.62660 0.11723 0.06045 0.00000 0.06045 2.68705 R17 2.28144 0.00088 0.05255 0.00000 0.05255 2.33400 R18 2.72642 -0.02348 -0.01914 0.00000 -0.01914 2.70729 R19 2.05462 0.01633 -0.01595 0.00000 -0.01595 2.03866 R20 2.05424 0.01861 -0.01553 0.00000 -0.01553 2.03871 R21 2.05156 0.00799 -0.01641 0.00000 -0.01641 2.03515 A1 2.28934 -0.02015 -0.05693 0.00000 -0.05693 2.23241 A2 2.01201 0.01489 0.01975 0.00000 0.01975 2.03176 A3 1.98183 0.00526 0.03718 0.00000 0.03718 2.01901 A4 2.33050 -0.02180 -0.07188 0.00000 -0.07188 2.25862 A5 1.98630 0.01436 0.02994 0.00000 0.02994 2.01624 A6 1.96638 0.00745 0.04194 0.00000 0.04194 2.00832 A7 2.32482 -0.06533 -0.01283 0.00000 -0.01283 2.31199 A8 1.98099 -0.03056 0.04018 0.00000 0.04018 2.02117 A9 1.97738 0.09588 -0.02735 0.00000 -0.02735 1.95002 A10 2.16959 -0.15720 -0.05949 0.00000 -0.05949 2.11010 A11 2.09828 0.31483 0.04602 0.00000 0.04602 2.14429 A12 2.01531 -0.15763 0.01347 0.00000 0.01347 2.02879 A13 2.30455 -0.00497 -0.01361 0.00000 -0.01360 2.29095 A14 1.95902 -0.01234 0.07044 0.00000 0.07045 2.02947 A15 2.01951 0.01729 -0.05677 0.00000 -0.05676 1.96275 A16 1.99970 0.00163 -0.05164 0.00000 -0.05164 1.94807 A17 1.84030 -0.00713 0.04131 0.00000 0.04134 1.88164 A18 1.91511 -0.00135 -0.00250 0.00000 -0.00242 1.91269 A19 1.93948 -0.00119 -0.01677 0.00000 -0.01674 1.92274 A20 1.92298 0.00354 -0.00728 0.00000 -0.00719 1.91579 A21 1.92312 0.00374 -0.00749 0.00000 -0.00751 1.91561 A22 1.92146 0.00208 -0.00644 0.00000 -0.00636 1.91510 A23 2.13454 0.40076 0.03982 0.00000 0.03982 2.17437 A24 2.12956 -0.19263 -0.05006 0.00000 -0.05006 2.07950 A25 2.01907 -0.20812 0.01025 0.00000 0.01025 2.02932 A26 1.99037 0.42481 0.01988 0.00000 0.01988 2.01025 A27 1.93406 0.00731 -0.01341 0.00000 -0.01341 1.92065 A28 1.93462 0.00311 -0.01440 0.00000 -0.01440 1.92022 A29 1.84537 -0.02201 0.03581 0.00000 0.03576 1.88113 A30 1.90185 0.03425 0.01260 0.00000 0.01264 1.91449 A31 1.92219 -0.01001 -0.00916 0.00000 -0.00919 1.91300 A32 1.92551 -0.01480 -0.01139 0.00000 -0.01144 1.91407 D1 0.00578 0.00007 -0.00331 0.00000 -0.00331 0.00247 D2 -3.13545 0.00020 -0.00433 0.00000 -0.00433 -3.13977 D3 -3.13823 0.00005 -0.00179 0.00000 -0.00179 -3.14002 D4 0.00373 0.00018 -0.00281 0.00000 -0.00281 0.00092 D5 -0.00830 -0.00039 0.00533 0.00000 0.00531 -0.00299 D6 -3.13335 0.00041 -0.00489 0.00000 -0.00488 -3.13823 D7 3.13568 -0.00038 0.00383 0.00000 0.00382 3.13949 D8 0.01063 0.00042 -0.00639 0.00000 -0.00638 0.00426 D9 0.00051 0.00029 -0.00100 0.00000 -0.00100 -0.00049 D10 -3.13946 -0.00021 -0.00166 0.00000 -0.00166 -3.14112 D11 -3.14145 0.00016 0.00001 0.00000 0.00001 -3.14144 D12 0.00177 -0.00033 -0.00065 0.00000 -0.00064 0.00112 D13 -0.00100 0.00038 0.00058 0.00000 0.00058 -0.00042 D14 -3.14050 0.00009 -0.00059 0.00000 -0.00060 -3.14110 D15 3.13898 0.00079 0.00125 0.00000 0.00126 3.14024 D16 -0.00052 0.00049 0.00008 0.00000 0.00008 -0.00044 D17 -0.00524 -0.00001 0.00306 0.00000 0.00304 -0.00220 D18 3.13051 0.00115 0.00643 0.00000 0.00644 3.13695 D19 3.13827 -0.00022 0.00200 0.00000 0.00200 3.14027 D20 -0.00916 0.00094 0.00538 0.00000 0.00540 -0.00377 D21 -2.46645 -0.00782 0.06218 0.00000 0.06221 -2.40424 D22 0.68879 -0.00699 0.05376 0.00000 0.05373 0.74252 D23 2.87249 0.00048 -0.00786 0.00000 -0.00777 2.86473 D24 -1.34012 -0.00003 0.00613 0.00000 0.00611 -1.33401 D25 0.78901 0.00090 -0.01421 0.00000 -0.01430 0.77472 D26 -0.04547 0.00275 0.00776 0.00000 0.00773 -0.03774 D27 3.10161 0.00178 0.00459 0.00000 0.00462 3.10623 D28 -1.02832 -0.01728 0.00810 0.00000 0.00817 -1.02015 D29 1.08563 0.03306 0.00576 0.00000 0.00569 1.09132 D30 -3.11080 0.00385 0.00531 0.00000 0.00532 -3.10548 Item Value Threshold Converged? Maximum Force 0.424805 0.000450 NO RMS Force 0.086719 0.000300 NO Maximum Displacement 0.829683 0.001800 NO RMS Displacement 0.262290 0.001200 NO Predicted change in Energy=-1.260351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106250 1.868578 -0.072152 2 6 0 1.253619 1.894856 -0.044039 3 6 0 2.143289 3.021874 0.000167 4 6 0 1.927673 4.344841 0.026087 5 6 0 -0.999684 2.970707 -0.067355 6 1 0 -0.576229 0.873630 -0.103246 7 1 0 1.747167 0.911462 -0.056281 8 1 0 3.217240 2.783880 0.015883 9 8 0 -0.791977 4.186123 -0.035105 10 8 0 -2.390991 2.656181 -0.097788 11 6 0 -3.110632 3.521799 -0.994000 12 1 0 -4.068522 3.071403 -1.188334 13 1 0 -3.248207 4.486607 -0.532174 14 1 0 -2.567158 3.634834 -1.917635 15 1 0 0.928430 4.741804 0.014217 16 6 0 3.062092 5.369851 0.072358 17 8 0 4.445532 5.042076 0.095272 18 8 0 2.785064 6.573361 0.089303 19 6 0 4.739413 3.640140 0.120781 20 1 0 4.285174 3.182788 0.985846 21 1 0 4.369145 3.168766 -0.776215 22 1 0 5.809359 3.529305 0.173323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360413 0.000000 3 C 2.528983 1.436537 0.000000 4 C 3.205991 2.541986 1.340673 0.000000 5 C 1.418780 2.497073 3.144115 3.235181 0.000000 6 H 1.100803 2.096366 3.467193 4.282004 2.139704 7 H 2.086020 1.100366 2.148009 3.439108 3.433046 8 H 3.448350 2.156331 1.100117 2.024768 4.221881 9 O 2.417149 3.071554 3.157928 2.724965 1.233458 10 O 2.416819 3.723665 4.550058 4.638726 1.426740 11 C 3.550951 4.753531 5.370473 5.206005 2.370332 12 H 4.288619 5.569458 6.324681 6.249066 3.268716 13 H 4.115530 5.217459 5.612224 5.207829 2.751339 14 H 3.547046 4.597414 5.122694 4.948300 2.514275 15 H 3.055070 2.866052 2.105763 1.075271 2.619363 16 C 4.724214 3.919147 2.522381 1.529605 4.719474 17 O 5.551383 4.484720 3.064406 2.613530 5.828156 18 O 5.524559 4.924582 3.610107 2.388601 5.227617 19 C 5.162955 3.901787 2.671452 2.900250 5.781070 20 H 4.704372 3.451052 2.363287 2.798091 5.392952 21 H 4.713317 3.444623 2.361944 2.826239 5.419044 22 H 6.149204 4.844940 3.705069 3.969165 6.836156 6 7 8 9 10 6 H 0.000000 7 H 2.324178 0.000000 8 H 4.248959 2.381654 0.000000 9 O 3.320211 4.143803 4.247671 0.000000 10 O 2.543793 4.491115 5.610836 2.213932 0.000000 11 C 3.772193 5.593870 6.450299 2.595566 1.438879 12 H 4.266584 6.306277 7.390206 3.648052 2.043480 13 H 4.514095 6.161323 6.708327 2.523971 2.067358 14 H 3.857467 5.430911 6.158074 2.645582 2.073799 15 H 4.152176 3.917502 3.011996 1.808595 3.921852 16 C 5.786555 4.650034 2.591236 4.033189 6.093362 17 O 6.529429 4.936205 2.571858 5.308593 7.243467 18 O 6.619841 5.758084 3.814752 4.302279 6.493908 19 C 5.996650 4.053465 1.749627 5.560456 7.201292 20 H 5.491045 3.561802 1.496809 5.275082 6.784007 21 H 5.493383 3.533906 1.449980 5.312386 6.813401 22 H 6.921332 4.838102 2.701764 6.637206 8.251157 11 12 13 14 15 11 C 0.000000 12 H 1.076186 0.000000 13 H 1.078455 1.762461 0.000000 14 H 1.077610 1.761656 1.763193 0.000000 15 H 4.338080 5.404249 4.219949 4.144463 0.000000 16 C 6.531075 7.597228 6.400426 6.217621 2.224935 17 O 7.784175 8.832912 7.739241 7.430340 3.530827 18 O 6.726426 7.801776 6.414135 6.427209 2.609085 19 C 7.929687 8.922834 8.058841 7.585587 3.968451 20 H 7.663724 8.632712 7.794623 7.455803 3.826529 21 H 7.491270 8.448287 7.734359 7.045023 3.864939 22 H 8.996052 9.981800 9.135297 8.634193 5.031793 16 17 18 19 20 16 C 0.000000 17 O 1.421924 0.000000 18 O 1.235098 2.258766 0.000000 19 C 2.409906 1.432634 3.524805 0.000000 20 H 2.667140 2.067798 3.814460 1.078815 0.000000 21 H 2.696894 2.067515 3.853531 1.078839 1.764116 22 H 3.308365 2.038282 4.291818 1.076955 1.761650 21 22 21 H 0.000000 22 H 1.762336 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640073 1.492177 -0.084155 2 6 0 -0.328897 1.840118 0.018217 3 6 0 0.838652 1.003238 0.028169 4 6 0 1.001097 -0.324908 -0.055764 5 6 0 -2.189344 0.189737 -0.206174 6 1 0 -2.368230 2.317625 -0.070426 7 1 0 -0.130079 2.918828 0.105743 8 1 0 1.801895 1.526182 0.122776 9 8 0 -1.651010 -0.919074 -0.252560 10 8 0 -3.610682 0.109918 -0.301128 11 6 0 -4.135621 -0.966290 0.496737 12 1 0 -5.193703 -0.805966 0.610472 13 1 0 -3.960741 -1.905697 -0.003260 14 1 0 -3.662529 -0.975948 1.464898 15 1 0 0.153733 -0.979904 -0.151486 16 6 0 2.374798 -0.996813 -0.021393 17 8 0 3.609980 -0.302667 0.098421 18 8 0 2.444602 -2.227496 -0.098943 19 6 0 3.504921 1.125476 0.140959 20 1 0 3.016851 1.487066 -0.750602 21 1 0 2.943800 1.428793 1.011037 22 1 0 4.502694 1.527178 0.194951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977406 0.4199510 0.3522227 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 406.3548717852 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 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005584 0.001599 -0.002278 Ang= 0.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.009815 -0.001928 0.005841 Ang= -1.33 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) = -0.157368671511 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9960 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 0.027105385 -0.026290505 0.003948622 2 6 -0.026571619 -0.002591461 -0.000164380 3 6 -0.005139926 0.012916899 -0.000264772 4 6 0.028792917 -0.001817260 0.000498111 5 6 -0.033269955 0.060086290 0.004380153 6 1 -0.004434136 0.000006457 0.000015509 7 1 0.003085982 -0.000034677 -0.000360798 8 1 -0.017573143 -0.029195760 -0.001763612 9 8 0.001859037 -0.025070862 -0.003114442 10 8 0.019336065 -0.021674221 -0.004745480 11 6 -0.003099800 0.008224586 -0.000908797 12 1 -0.006547810 -0.009782268 0.003402759 13 1 -0.000768462 0.009894656 0.005965494 14 1 0.004635985 0.000960566 -0.009060152 15 1 -0.009013897 0.015735743 0.000404137 16 6 -0.022231382 0.033349167 0.000199500 17 8 -0.030027870 0.011194582 -0.000296126 18 8 0.022824778 -0.047078936 -0.000736364 19 6 0.030589723 0.013697760 0.002402879 20 1 0.003270393 -0.004372947 0.017829815 21 1 0.005445718 -0.004366871 -0.018100764 22 1 0.011732016 0.006209062 0.000468708 ------------------------------------------------------------------- Cartesian Forces: Max 0.060086290 RMS 0.016884218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170977023 RMS 0.034704417 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00577 0.01273 0.01295 0.01295 Eigenvalues --- 0.01296 0.01687 0.01943 0.01956 0.02157 Eigenvalues --- 0.02421 0.02469 0.02522 0.02882 0.03015 Eigenvalues --- 0.09493 0.10291 0.10485 0.10498 0.10941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16064 0.18623 Eigenvalues --- 0.22000 0.22352 0.22773 0.24823 0.25000 Eigenvalues --- 0.25000 0.25000 0.27657 0.33289 0.33717 Eigenvalues --- 0.33723 0.34796 0.37207 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38341 0.40916 Eigenvalues --- 0.40978 0.40989 0.42571 0.45195 0.54425 Eigenvalues --- 0.59217 0.73857 0.85825 2.65038 5.00024 RFO step: Lambda=-9.54595782D-02 EMin= 2.36749730D-03 Quartic linear search produced a step of -0.02801. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.11242953 RMS(Int)= 0.00403976 Iteration 2 RMS(Cart)= 0.00740354 RMS(Int)= 0.00005570 Iteration 3 RMS(Cart)= 0.00004217 RMS(Int)= 0.00005310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57081 -0.00474 0.00014 -0.02652 -0.02638 2.54443 R2 2.68111 0.02882 -0.00119 0.07679 0.07560 2.75671 R3 2.08022 0.00189 -0.00008 0.00540 0.00532 2.08554 R4 2.71466 0.01650 -0.00095 0.05169 0.05074 2.76540 R5 2.07939 0.00142 -0.00006 0.00441 0.00435 2.08374 R6 2.53350 0.01565 -0.00023 0.01490 0.01467 2.54818 R7 2.07892 -0.01086 -0.00032 0.01497 0.01465 2.09357 R8 2.03197 0.01418 -0.00012 0.01342 0.01330 2.04527 R9 2.89054 0.02186 0.00119 -0.05664 -0.05545 2.83508 R10 2.33090 -0.02447 0.00049 -0.03695 -0.03645 2.29444 R11 2.69615 -0.01038 0.00006 -0.00770 -0.00764 2.68851 R12 2.71909 0.00886 -0.00036 0.02263 0.02226 2.74135 R13 2.03370 0.00931 -0.00027 0.01887 0.01861 2.05230 R14 2.03798 0.01150 -0.00037 0.02540 0.02502 2.06301 R15 2.03639 0.01020 -0.00033 0.02226 0.02193 2.05832 R16 2.68705 0.01532 0.00106 -0.05899 -0.05792 2.62913 R17 2.33400 -0.05100 0.00093 -0.06652 -0.06559 2.26841 R18 2.70729 -0.00041 -0.00034 0.02101 0.02068 2.72796 R19 2.03866 0.01477 -0.00028 0.02078 0.02050 2.05916 R20 2.03871 0.01509 -0.00027 0.02035 0.02007 2.05878 R21 2.03515 0.01104 -0.00029 0.02069 0.02040 2.05555 A1 2.23241 0.01939 -0.00100 -0.00205 -0.00305 2.22936 A2 2.03176 -0.00552 0.00035 0.01179 0.01214 2.04390 A3 2.01901 -0.01387 0.00065 -0.00974 -0.00909 2.00993 A4 2.25862 0.02492 -0.00127 0.00457 0.00330 2.26192 A5 2.01624 -0.00962 0.00053 0.00524 0.00577 2.02201 A6 2.00832 -0.01530 0.00074 -0.00981 -0.00907 1.99926 A7 2.31199 -0.01509 -0.00023 -0.04558 -0.04581 2.26619 A8 2.02117 -0.02607 0.00071 -0.02881 -0.02810 1.99307 A9 1.95002 0.04116 -0.00048 0.07439 0.07390 2.02393 A10 2.11010 -0.04868 -0.00105 0.01678 0.01573 2.12584 A11 2.14429 0.12034 0.00081 0.02185 0.02266 2.16695 A12 2.02879 -0.07166 0.00024 -0.03863 -0.03839 1.99040 A13 2.29095 0.00665 -0.00024 -0.00892 -0.00916 2.28179 A14 2.02947 -0.02735 0.00124 -0.07005 -0.06881 1.96066 A15 1.96275 0.02070 -0.00100 0.07894 0.07793 2.04068 A16 1.94807 0.01677 -0.00091 0.05506 0.05415 2.00222 A17 1.88164 -0.01254 0.00073 -0.04342 -0.04276 1.83889 A18 1.91269 -0.00002 -0.00005 0.00154 0.00137 1.91407 A19 1.92274 0.00337 -0.00030 0.01535 0.01501 1.93775 A20 1.91579 0.00382 -0.00013 0.01008 0.00979 1.92559 A21 1.91561 0.00354 -0.00013 0.00976 0.00965 1.92526 A22 1.91510 0.00164 -0.00012 0.00603 0.00581 1.92091 A23 2.17437 0.15265 0.00070 0.02858 0.02928 2.20364 A24 2.07950 -0.06270 -0.00088 0.02124 0.02035 2.09985 A25 2.02932 -0.08995 0.00018 -0.04982 -0.04964 1.97968 A26 2.01025 0.17098 0.00035 0.05881 0.05916 2.06940 A27 1.92065 0.00552 -0.00024 0.01587 0.01555 1.93620 A28 1.92022 0.00470 -0.00025 0.01670 0.01636 1.93658 A29 1.88113 -0.01760 0.00063 -0.04350 -0.04283 1.83830 A30 1.91449 0.01202 0.00022 -0.00237 -0.00233 1.91216 A31 1.91300 -0.00242 -0.00016 0.00550 0.00537 1.91837 A32 1.91407 -0.00276 -0.00020 0.00730 0.00715 1.92122 D1 0.00247 0.00024 -0.00006 0.00208 0.00203 0.00450 D2 -3.13977 0.00041 -0.00008 0.00276 0.00269 -3.13709 D3 -3.14002 0.00016 -0.00003 0.00113 0.00110 -3.13892 D4 0.00092 0.00033 -0.00005 0.00181 0.00176 0.00268 D5 -0.00299 -0.00056 0.00009 -0.00319 -0.00306 -0.00605 D6 -3.13823 0.00069 -0.00009 0.00271 0.00259 -3.13564 D7 3.13949 -0.00048 0.00007 -0.00225 -0.00215 3.13735 D8 0.00426 0.00076 -0.00011 0.00365 0.00350 0.00776 D9 -0.00049 -0.00003 -0.00002 0.00016 0.00015 -0.00034 D10 -3.14112 0.00030 -0.00003 0.00139 0.00134 -3.13978 D11 -3.14144 -0.00020 0.00000 -0.00052 -0.00051 3.14124 D12 0.00112 0.00013 -0.00001 0.00071 0.00068 0.00181 D13 -0.00042 -0.00040 0.00001 -0.00133 -0.00132 -0.00173 D14 -3.14110 0.00011 -0.00001 0.00045 0.00046 -3.14063 D15 3.14024 -0.00074 0.00002 -0.00257 -0.00257 3.13767 D16 -0.00044 -0.00024 0.00000 -0.00079 -0.00079 -0.00123 D17 -0.00220 -0.00108 0.00005 -0.00412 -0.00404 -0.00624 D18 3.13695 -0.00155 0.00011 -0.00625 -0.00614 3.13081 D19 3.14027 -0.00060 0.00004 -0.00244 -0.00241 3.13786 D20 -0.00377 -0.00107 0.00009 -0.00458 -0.00451 -0.00827 D21 -2.40424 -0.00776 0.00109 -0.03921 -0.03820 -2.44245 D22 0.74252 -0.00673 0.00095 -0.03421 -0.03317 0.70935 D23 2.86473 0.00109 -0.00014 0.00541 0.00511 2.86984 D24 -1.33401 -0.00171 0.00011 -0.00718 -0.00702 -1.34102 D25 0.77472 0.00245 -0.00025 0.01100 0.01085 0.78557 D26 -0.03774 -0.00258 0.00014 -0.00974 -0.00958 -0.04732 D27 3.10623 -0.00214 0.00008 -0.00774 -0.00769 3.09855 D28 -1.02015 -0.01013 0.00014 -0.01236 -0.01240 -1.03255 D29 1.09132 0.01141 0.00010 0.00567 0.00596 1.09728 D30 -3.10548 0.00020 0.00009 -0.00202 -0.00194 -3.10742 Item Value Threshold Converged? Maximum Force 0.170977 0.000450 NO RMS Force 0.034704 0.000300 NO Maximum Displacement 0.430308 0.001800 NO RMS Displacement 0.117047 0.001200 NO Predicted change in Energy=-3.549426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135364 1.878261 -0.090704 2 6 0 1.210251 1.848903 -0.053218 3 6 0 2.166432 2.955686 -0.005756 4 6 0 1.947716 4.286145 0.012277 5 6 0 -1.002861 3.051055 -0.098753 6 1 0 -0.658891 0.907184 -0.120809 7 1 0 1.669659 0.846513 -0.058755 8 1 0 3.227623 2.638273 0.016538 9 8 0 -0.735022 4.234940 -0.069108 10 8 0 -2.381937 2.703299 -0.134605 11 6 0 -3.196854 3.541794 -0.993239 12 1 0 -4.124815 2.995023 -1.132502 13 1 0 -3.389436 4.496117 -0.499294 14 1 0 -2.709173 3.709399 -1.952646 15 1 0 0.947980 4.700160 -0.010280 16 6 0 3.035640 5.318053 0.060940 17 8 0 4.404001 5.069843 0.101187 18 8 0 2.762339 6.486913 0.063369 19 6 0 4.855744 3.699908 0.157015 20 1 0 4.461776 3.195644 1.038983 21 1 0 4.558369 3.154736 -0.738129 22 1 0 5.940368 3.757014 0.216401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346456 0.000000 3 C 2.542897 1.463388 0.000000 4 C 3.185550 2.547213 1.348437 0.000000 5 C 1.458788 2.518949 3.172091 3.200575 0.000000 6 H 1.103620 2.094061 3.491711 4.269600 2.171401 7 H 2.079335 1.102667 2.167535 3.451584 3.464675 8 H 3.449463 2.167432 1.107869 2.086542 4.252138 9 O 2.431870 3.078557 3.171583 2.684461 1.214167 10 O 2.393681 3.693295 4.557188 4.612252 1.422698 11 C 3.599255 4.813739 5.484841 5.294499 2.419614 12 H 4.271794 5.562497 6.391470 6.312935 3.289129 13 H 4.196320 5.325772 5.786552 5.365724 2.818577 14 H 3.666659 4.736153 5.303771 5.087256 2.604196 15 H 3.023775 2.863616 2.127871 1.082308 2.556004 16 C 4.680857 3.921745 2.518084 1.500260 4.634034 17 O 5.552373 4.538539 3.080229 2.579811 5.774915 18 O 5.446108 4.892209 3.581821 2.347254 5.099817 19 C 5.318921 4.093903 2.795132 2.970059 5.899973 20 H 4.913796 3.684974 2.533311 2.926400 5.583692 21 H 4.907105 3.658443 2.509453 2.942568 5.598825 22 H 6.366989 5.107602 3.864463 4.032731 6.986139 6 7 8 9 10 6 H 0.000000 7 H 2.330167 0.000000 8 H 4.256821 2.375569 0.000000 9 O 3.329028 4.155002 4.273082 0.000000 10 O 2.488997 4.457448 5.611972 2.250009 0.000000 11 C 3.760792 5.640989 6.565813 2.719390 1.450660 12 H 4.170758 6.272556 7.450228 3.762831 2.029415 13 H 4.525435 6.253650 6.892252 2.701701 2.088600 14 H 3.925772 5.563911 6.345907 2.778701 2.103471 15 H 4.120791 3.920940 3.073901 1.747108 3.884747 16 C 5.756592 4.677062 2.687015 3.925294 6.018747 17 O 6.558193 5.033759 2.702510 5.209187 7.190625 18 O 6.547679 5.746562 3.876946 4.161786 6.388936 19 C 6.187705 4.282471 1.948738 5.620859 7.311792 20 H 5.727425 3.810429 1.696818 5.414307 6.961043 21 H 5.714226 3.759533 1.614665 5.443751 6.981109 22 H 7.196212 5.175489 2.941176 6.698564 8.396088 11 12 13 14 15 11 C 0.000000 12 H 1.086032 0.000000 13 H 1.091697 1.787461 0.000000 14 H 1.089214 1.785220 1.787153 0.000000 15 H 4.414484 5.468101 4.369662 4.257835 0.000000 16 C 6.565848 7.621869 6.501618 6.296441 2.178345 17 O 7.829796 8.863835 7.837564 7.527701 3.477524 18 O 6.730685 7.813852 6.490316 6.458819 2.547510 19 C 8.135872 9.100009 8.309494 7.853581 4.037216 20 H 7.931227 8.859185 8.105496 7.786932 3.963747 21 H 7.769066 8.693603 8.063744 7.389173 3.994122 22 H 9.219456 10.183717 9.386360 8.917488 5.085750 16 17 18 19 20 16 C 0.000000 17 O 1.391274 0.000000 18 O 1.200388 2.169003 0.000000 19 C 2.437295 1.443576 3.486906 0.000000 20 H 2.737710 2.096526 3.830452 1.089661 0.000000 21 H 2.763541 2.096644 3.869306 1.089462 1.780206 22 H 3.301282 2.024158 4.192331 1.087749 1.782698 21 22 21 H 0.000000 22 H 1.784317 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643653 1.498203 -0.076534 2 6 0 -0.355676 1.877829 0.023190 3 6 0 0.858935 1.061719 0.036868 4 6 0 1.001523 -0.276582 -0.046216 5 6 0 -2.168106 0.142042 -0.194178 6 1 0 -2.405373 2.296757 -0.068117 7 1 0 -0.179418 2.963042 0.107571 8 1 0 1.796382 1.644357 0.132260 9 8 0 -1.595850 -0.928037 -0.234873 10 8 0 -3.587577 0.117372 -0.286711 11 6 0 -4.225499 -0.951992 0.457554 12 1 0 -5.273423 -0.673723 0.519896 13 1 0 -4.114666 -1.893426 -0.083943 14 1 0 -3.798345 -1.042425 1.455426 15 1 0 0.148564 -0.936416 -0.138258 16 6 0 2.323015 -0.986258 -0.017990 17 8 0 3.575341 -0.389591 0.088368 18 8 0 2.369149 -2.183838 -0.085849 19 6 0 3.652725 1.051497 0.122845 20 1 0 3.219851 1.486321 -0.777659 21 1 0 3.143535 1.448199 1.000501 22 1 0 4.714801 1.281313 0.171609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203599 0.4165362 0.3500064 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 405.3810862693 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000655 0.000674 0.004813 Ang= -0.56 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) = -0.183553820069 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9953 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 0.001844484 -0.007196870 0.003775621 2 6 -0.003931470 0.008736210 0.000351766 3 6 -0.005469631 0.008260850 -0.000312759 4 6 0.025191371 -0.024839219 0.000312432 5 6 -0.020385304 0.012651125 0.000987875 6 1 -0.003910797 0.002996448 0.000036218 7 1 0.003033420 0.001562085 -0.000233338 8 1 -0.012063315 -0.012907971 -0.001155586 9 8 -0.007910309 -0.007543928 -0.003317756 10 8 0.017828442 -0.008461319 -0.009188022 11 6 0.001421916 0.006926627 0.003611921 12 1 -0.002022900 -0.005724113 0.002637126 13 1 0.000806320 0.002269238 0.002593656 14 1 0.002436878 -0.000535779 -0.001572934 15 1 -0.005531619 0.011706200 0.000337270 16 6 -0.010592152 -0.007417027 -0.000348837 17 8 -0.002828278 -0.011033232 0.000271735 18 8 0.000837464 0.017348089 -0.000169711 19 6 0.013085214 0.007712162 0.001649587 20 1 0.001130748 0.000528377 0.007272995 21 1 0.002133724 0.000155777 -0.007599593 22 1 0.004895794 0.004806269 0.000060336 ------------------------------------------------------------------- Cartesian Forces: Max 0.025191371 RMS 0.008103143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078476601 RMS 0.016870979 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.62D-02 DEPred=-3.55D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.2426D-01 7.6679D-01 Trust test= 7.38D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00562 0.01277 0.01295 0.01295 Eigenvalues --- 0.01302 0.01726 0.01929 0.01956 0.02157 Eigenvalues --- 0.02424 0.02493 0.02526 0.02882 0.03015 Eigenvalues --- 0.10153 0.10224 0.10684 0.10731 0.14946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16055 0.16283 0.21161 Eigenvalues --- 0.22000 0.22638 0.23200 0.24832 0.24997 Eigenvalues --- 0.25000 0.25692 0.29155 0.33715 0.33720 Eigenvalues --- 0.33792 0.36622 0.37214 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37284 0.39789 0.40915 Eigenvalues --- 0.40981 0.42323 0.44564 0.46142 0.53811 Eigenvalues --- 0.60610 0.84096 0.93488 2.38957 4.24696 RFO step: Lambda=-1.91974914D-02 EMin= 2.36913090D-03 Quartic linear search produced a step of 0.47225. Iteration 1 RMS(Cart)= 0.14988402 RMS(Int)= 0.01998852 Iteration 2 RMS(Cart)= 0.06027950 RMS(Int)= 0.00210011 Iteration 3 RMS(Cart)= 0.00292099 RMS(Int)= 0.00015515 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00015513 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54443 0.00980 -0.01246 -0.01031 -0.02276 2.52167 R2 2.75671 0.00434 0.03570 0.01053 0.04623 2.80294 R3 2.08554 -0.00078 0.00251 -0.00329 -0.00077 2.08477 R4 2.76540 0.00276 0.02396 -0.00320 0.02077 2.78617 R5 2.08374 -0.00016 0.00205 -0.00001 0.00205 2.08579 R6 2.54818 -0.00559 0.00693 -0.02828 -0.02135 2.52682 R7 2.09357 -0.00788 0.00692 -0.00510 0.00181 2.09538 R8 2.04527 0.00958 0.00628 0.01995 0.02623 2.07149 R9 2.83508 0.01464 -0.02619 -0.00203 -0.02821 2.80687 R10 2.29444 -0.00918 -0.01722 -0.01818 -0.03539 2.25905 R11 2.68851 -0.01844 -0.00361 -0.05369 -0.05730 2.63121 R12 2.74135 -0.00409 0.01051 -0.01951 -0.00900 2.73235 R13 2.05230 0.00427 0.00879 0.01043 0.01922 2.07152 R14 2.06301 0.00301 0.01182 0.00470 0.01652 2.07952 R15 2.05832 0.00239 0.01036 0.00268 0.01304 2.07135 R16 2.62913 0.01777 -0.02735 0.00945 -0.01790 2.61122 R17 2.26841 0.01670 -0.03098 0.04303 0.01206 2.28046 R18 2.72796 -0.00583 0.00976 -0.00734 0.00243 2.73039 R19 2.05916 0.00523 0.00968 0.00448 0.01416 2.07332 R20 2.05878 0.00558 0.00948 0.00511 0.01459 2.07337 R21 2.05555 0.00514 0.00963 0.01180 0.02143 2.07698 A1 2.22936 0.03363 -0.00144 0.02531 0.02387 2.25323 A2 2.04390 -0.01174 0.00573 0.02230 0.02803 2.07193 A3 2.00993 -0.02188 -0.00429 -0.04762 -0.05191 1.95801 A4 2.26192 0.04081 0.00156 0.03843 0.03999 2.30191 A5 2.02201 -0.01686 0.00272 0.00582 0.00854 2.03055 A6 1.99926 -0.02395 -0.00428 -0.04425 -0.04853 1.95072 A7 2.26619 0.01021 -0.02163 -0.02017 -0.04181 2.22438 A8 1.99307 -0.02169 -0.01327 -0.03834 -0.05162 1.94145 A9 2.02393 0.01148 0.03490 0.05850 0.09340 2.11733 A10 2.12584 -0.01812 0.00743 0.01270 0.02013 2.14596 A11 2.16695 0.05405 0.01070 0.02118 0.03187 2.19882 A12 1.99040 -0.03593 -0.01813 -0.03390 -0.05203 1.93837 A13 2.28179 0.01705 -0.00433 0.02538 0.02091 2.30270 A14 1.96066 -0.02013 -0.03250 -0.06599 -0.09864 1.86202 A15 2.04068 0.00307 0.03680 0.04033 0.07697 2.11765 A16 2.00222 0.00104 0.02557 -0.00888 0.01669 2.01891 A17 1.83889 -0.00708 -0.02019 -0.03940 -0.06008 1.77881 A18 1.91407 -0.00117 0.00065 -0.00990 -0.00960 1.90447 A19 1.93775 -0.00090 0.00709 -0.01330 -0.00651 1.93125 A20 1.92559 0.00325 0.00462 0.02167 0.02568 1.95127 A21 1.92526 0.00346 0.00456 0.02365 0.02775 1.95301 A22 1.92091 0.00211 0.00275 0.01528 0.01781 1.93872 A23 2.20364 0.05827 0.01383 -0.04317 -0.02934 2.17430 A24 2.09985 -0.02375 0.00961 0.03797 0.04759 2.14744 A25 1.97968 -0.03453 -0.02344 0.00520 -0.01825 1.96144 A26 2.06940 0.07848 0.02794 0.04544 0.07338 2.14278 A27 1.93620 0.00026 0.00734 -0.00769 -0.00054 1.93566 A28 1.93658 0.00006 0.00773 -0.00535 0.00221 1.93880 A29 1.83830 -0.00888 -0.02023 -0.03502 -0.05544 1.78286 A30 1.91216 0.00704 -0.00110 0.00837 0.00710 1.91926 A31 1.91837 0.00061 0.00254 0.01979 0.02210 1.94047 A32 1.92122 0.00033 0.00338 0.01918 0.02238 1.94360 D1 0.00450 0.00024 0.00096 0.00795 0.00894 0.01343 D2 -3.13709 0.00037 0.00127 0.01052 0.01185 -3.12524 D3 -3.13892 0.00013 0.00052 0.00330 0.00376 -3.13517 D4 0.00268 0.00026 0.00083 0.00587 0.00667 0.00935 D5 -0.00605 -0.00059 -0.00144 -0.01789 -0.01915 -0.02520 D6 -3.13564 0.00056 0.00122 0.01177 0.01291 -3.12273 D7 3.13735 -0.00049 -0.00101 -0.01339 -0.01432 3.12303 D8 0.00776 0.00067 0.00165 0.01628 0.01775 0.02550 D9 -0.00034 0.00000 0.00007 0.00067 0.00084 0.00050 D10 -3.13978 0.00024 0.00063 0.00576 0.00625 -3.13352 D11 3.14124 -0.00013 -0.00024 -0.00187 -0.00197 3.13927 D12 0.00181 0.00011 0.00032 0.00322 0.00344 0.00525 D13 -0.00173 -0.00026 -0.00062 -0.00480 -0.00537 -0.00711 D14 -3.14063 0.00007 0.00022 0.00158 0.00196 -3.13867 D15 3.13767 -0.00054 -0.00121 -0.01006 -0.01144 3.12623 D16 -0.00123 -0.00021 -0.00037 -0.00368 -0.00410 -0.00534 D17 -0.00624 -0.00095 -0.00191 -0.04182 -0.04365 -0.04989 D18 3.13081 -0.00113 -0.00290 -0.04109 -0.04393 3.08688 D19 3.13786 -0.00065 -0.00114 -0.03594 -0.03714 3.10072 D20 -0.00827 -0.00084 -0.00213 -0.03522 -0.03742 -0.04569 D21 -2.44245 -0.00806 -0.01804 -0.30171 -0.32005 -2.76250 D22 0.70935 -0.00721 -0.01567 -0.27651 -0.29188 0.41747 D23 2.86984 0.00052 0.00242 0.01472 0.01699 2.88683 D24 -1.34102 -0.00020 -0.00331 0.01321 0.01026 -1.33076 D25 0.78557 0.00108 0.00512 0.01699 0.02190 0.80747 D26 -0.04732 -0.00160 -0.00452 -0.03248 -0.03699 -0.08430 D27 3.09855 -0.00143 -0.00363 -0.03325 -0.03689 3.06166 D28 -1.03255 -0.00434 -0.00585 -0.00506 -0.01084 -1.04339 D29 1.09728 0.00485 0.00282 -0.00340 -0.00061 1.09668 D30 -3.10742 0.00002 -0.00092 -0.00402 -0.00499 -3.11241 Item Value Threshold Converged? Maximum Force 0.078477 0.000450 NO RMS Force 0.016871 0.000300 NO Maximum Displacement 0.678664 0.001800 NO RMS Displacement 0.196415 0.001200 NO Predicted change in Energy=-1.301116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144981 1.925790 -0.190564 2 6 0 1.185909 1.874350 -0.108493 3 6 0 2.210878 2.933062 -0.059941 4 6 0 2.015723 4.255561 -0.088990 5 6 0 -1.031807 3.111648 -0.276109 6 1 0 -0.711982 0.979569 -0.206382 7 1 0 1.635693 0.867121 -0.070445 8 1 0 3.230830 2.502215 -0.000177 9 8 0 -0.800242 4.284433 -0.271037 10 8 0 -2.338219 2.631751 -0.317243 11 6 0 -3.319259 3.532988 -0.879343 12 1 0 -4.169157 2.862762 -1.052925 13 1 0 -3.557865 4.312500 -0.140160 14 1 0 -2.949343 3.974145 -1.812085 15 1 0 1.020862 4.710048 -0.161925 16 6 0 3.075365 5.295330 -0.041604 17 8 0 4.425095 5.033757 0.096883 18 8 0 2.842510 6.476384 -0.126355 19 6 0 4.945737 3.703519 0.313728 20 1 0 4.539950 3.269853 1.236236 21 1 0 4.722602 3.048648 -0.537837 22 1 0 6.025246 3.889431 0.403681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334410 0.000000 3 C 2.565489 1.474378 0.000000 4 C 3.179118 2.521733 1.337137 0.000000 5 C 1.483252 2.545047 3.254786 3.260520 0.000000 6 H 1.103210 2.100525 3.518620 4.264537 2.157061 7 H 2.075093 1.103750 2.144542 3.409735 3.492242 8 H 3.429959 2.141880 1.108829 2.135087 4.314814 9 O 2.449294 3.127254 3.307206 2.821991 1.195438 10 O 2.307536 3.610639 4.566320 4.652491 1.392375 11 C 3.624023 4.862287 5.622611 5.441398 2.402885 12 H 4.220850 5.526812 6.457230 6.412629 3.241659 13 H 4.164937 5.333758 5.931921 5.574114 2.800267 14 H 3.832692 4.940817 5.548130 5.263091 2.603856 15 H 3.018626 2.840999 2.141079 1.096187 2.604106 16 C 4.663327 3.908660 2.515549 1.485330 4.657501 17 O 5.534228 4.529498 3.056186 2.538742 5.797534 18 O 5.444000 4.891151 3.599792 2.370027 5.133635 19 C 5.415721 4.202432 2.865778 3.008639 6.035664 20 H 5.078469 3.873669 2.686648 3.016548 5.775525 21 H 5.007472 3.751201 2.559394 2.997548 5.760702 22 H 6.502363 5.267073 3.959670 4.056236 7.132255 6 7 8 9 10 6 H 0.000000 7 H 2.354294 0.000000 8 H 4.231635 2.285374 0.000000 9 O 3.306674 4.201433 4.415791 0.000000 10 O 2.320914 4.355090 5.579572 2.258067 0.000000 11 C 3.710892 5.684428 6.688729 2.698176 1.445899 12 H 4.026799 6.216441 7.483187 3.739263 1.986688 13 H 4.383134 6.232860 7.027312 2.760870 2.084182 14 H 4.068359 5.805985 6.606370 2.662656 2.100011 15 H 4.113537 3.892875 3.128042 1.873359 3.953083 16 C 5.744296 4.656450 2.797745 4.011843 6.039663 17 O 6.551180 5.016934 2.800784 5.291597 7.189127 18 O 6.546433 5.737889 3.995088 4.253848 6.454270 19 C 6.300809 4.375973 2.117208 5.804798 7.389372 20 H 5.908412 3.989392 1.957493 5.640824 7.080232 21 H 5.824572 3.808743 1.677215 5.665700 7.076557 22 H 7.364082 5.350452 3.145827 6.870121 8.488171 11 12 13 14 15 11 C 0.000000 12 H 1.096203 0.000000 13 H 1.100437 1.818944 0.000000 14 H 1.096114 1.816437 1.811109 0.000000 15 H 4.553769 5.580559 4.596004 4.362007 0.000000 16 C 6.685722 7.708648 6.706371 6.416949 2.139630 17 O 7.948607 8.938481 8.018980 7.690856 3.429369 18 O 6.870078 7.942309 6.756285 6.530578 2.537639 19 C 8.352404 9.255047 8.537453 8.180745 4.079704 20 H 8.143223 9.014130 8.279866 8.116513 4.051295 21 H 8.063668 8.908605 8.385797 7.831920 4.074854 22 H 9.438908 10.348991 9.607850 9.244460 5.102665 16 17 18 19 20 16 C 0.000000 17 O 1.381799 0.000000 18 O 1.206769 2.153040 0.000000 19 C 2.481615 1.444861 3.507992 0.000000 20 H 2.807212 2.103015 3.875538 1.097155 0.000000 21 H 2.829703 2.105241 3.931086 1.097182 1.797117 22 H 3.297974 1.991003 4.135586 1.099089 1.811941 21 22 21 H 0.000000 22 H 1.813906 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636830 1.460748 -0.012951 2 6 0 -0.361241 1.845431 0.061491 3 6 0 0.898923 1.080112 0.069542 4 6 0 1.044500 -0.247208 -0.000899 5 6 0 -2.197050 0.090051 -0.098860 6 1 0 -2.424525 2.233133 -0.007405 7 1 0 -0.180773 2.931915 0.133933 8 1 0 1.776690 1.752537 0.152440 9 8 0 -1.675596 -0.984653 -0.145434 10 8 0 -3.580200 0.227841 -0.180217 11 6 0 -4.349446 -0.931860 0.212182 12 1 0 -5.354452 -0.509076 0.325657 13 1 0 -4.309540 -1.680309 -0.593544 14 1 0 -3.971379 -1.345957 1.154018 15 1 0 0.195616 -0.937392 -0.069228 16 6 0 2.333102 -0.985793 0.013391 17 8 0 3.578851 -0.388803 0.046258 18 8 0 2.401066 -2.190593 0.002077 19 6 0 3.762661 1.042197 -0.031706 20 1 0 3.350992 1.439350 -0.967947 21 1 0 3.299246 1.546943 0.825199 22 1 0 4.857438 1.136450 -0.007739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0672495 0.4048669 0.3409045 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 403.7585435834 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002123 0.000377 0.003272 Ang= -0.45 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) = -0.198444462154 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9949 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 -0.008994362 0.003383863 0.000648901 2 6 0.009474141 0.006034175 0.000412543 3 6 -0.009061930 -0.006218313 -0.001215006 4 6 0.011875129 -0.008679270 0.001118909 5 6 -0.001875517 -0.026595208 0.007041088 6 1 -0.001046191 0.000502050 0.000011755 7 1 0.000782030 -0.000497787 0.000210836 8 1 -0.007429618 -0.000566469 -0.001532438 9 8 0.000631240 0.019831684 -0.003956946 10 8 0.007455309 -0.000996856 -0.007282922 11 6 -0.005026507 0.003449569 0.003983557 12 1 -0.001054311 0.000960234 -0.000337959 13 1 0.000582132 -0.001224881 -0.002017271 14 1 -0.000477959 -0.000276196 0.001320355 15 1 -0.005078939 0.003148005 0.000030473 16 6 -0.003347859 -0.001295261 0.000249815 17 8 0.005621855 -0.008333955 0.001546980 18 8 -0.001205262 0.006808594 -0.001178013 19 6 0.004040500 0.005261207 0.001732548 20 1 0.001867883 0.003014240 0.001335773 21 1 0.002406033 0.002118925 -0.002018027 22 1 -0.000137797 0.000171648 -0.000104949 ------------------------------------------------------------------- Cartesian Forces: Max 0.026595208 RMS 0.005824037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033106537 RMS 0.007884978 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -1.49D-02 DEPred=-1.30D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 7.1352D-01 1.5632D+00 Trust test= 1.14D+00 RLast= 5.21D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00545 0.01154 0.01295 0.01297 Eigenvalues --- 0.01312 0.01773 0.01946 0.01957 0.02157 Eigenvalues --- 0.02436 0.02531 0.02540 0.02884 0.03012 Eigenvalues --- 0.10164 0.10332 0.10965 0.11068 0.14926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16056 0.16121 0.16472 0.20453 Eigenvalues --- 0.22002 0.22394 0.23336 0.24845 0.24989 Eigenvalues --- 0.25151 0.26001 0.29131 0.33716 0.33732 Eigenvalues --- 0.33825 0.36378 0.37214 0.37225 0.37230 Eigenvalues --- 0.37230 0.37235 0.37495 0.39952 0.40949 Eigenvalues --- 0.41529 0.42433 0.44643 0.46292 0.54227 Eigenvalues --- 0.60593 0.88391 0.94499 1.96279 3.68194 RFO step: Lambda=-8.10095024D-03 EMin= 2.31663615D-03 Quartic linear search produced a step of 0.35147. Iteration 1 RMS(Cart)= 0.26056576 RMS(Int)= 0.03524522 Iteration 2 RMS(Cart)= 0.11057869 RMS(Int)= 0.00587840 Iteration 3 RMS(Cart)= 0.00835721 RMS(Int)= 0.00011325 Iteration 4 RMS(Cart)= 0.00004165 RMS(Int)= 0.00011118 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52167 0.00978 -0.00800 0.01260 0.00460 2.52627 R2 2.80294 -0.00395 0.01625 -0.00773 0.00852 2.81146 R3 2.08477 0.00011 -0.00027 0.00102 0.00074 2.08551 R4 2.78617 -0.00360 0.00730 -0.00951 -0.00221 2.78396 R5 2.08579 0.00078 0.00072 0.00322 0.00394 2.08973 R6 2.52682 -0.00021 -0.00751 -0.00068 -0.00818 2.51864 R7 2.09538 -0.00670 0.00064 -0.01023 -0.00959 2.08579 R8 2.07149 0.00591 0.00922 0.01528 0.02450 2.09599 R9 2.80687 0.01207 -0.00992 0.01112 0.00121 2.80807 R10 2.25905 0.01956 -0.01244 0.02843 0.01600 2.27505 R11 2.63121 -0.00192 -0.02014 0.00264 -0.01750 2.61370 R12 2.73235 0.00472 -0.00316 0.01736 0.01420 2.74655 R13 2.07152 0.00028 0.00676 -0.00046 0.00630 2.07782 R14 2.07952 -0.00235 0.00581 -0.00841 -0.00261 2.07692 R15 2.07135 -0.00140 0.00458 -0.00505 -0.00047 2.07089 R16 2.61122 0.01331 -0.00629 0.01039 0.00410 2.61532 R17 2.28046 0.00698 0.00424 0.00535 0.00959 2.29005 R18 2.73039 -0.00664 0.00085 -0.01246 -0.01161 2.71878 R19 2.07332 -0.00076 0.00498 -0.00680 -0.00182 2.07150 R20 2.07337 -0.00019 0.00513 -0.00546 -0.00034 2.07304 R21 2.07698 -0.00011 0.00753 -0.00256 0.00497 2.08195 A1 2.25323 0.00807 0.00839 -0.00521 0.00318 2.25641 A2 2.07193 -0.00283 0.00985 0.00616 0.01601 2.08794 A3 1.95801 -0.00524 -0.01825 -0.00093 -0.01918 1.93883 A4 2.30191 0.00989 0.01405 -0.00410 0.00996 2.31187 A5 2.03055 -0.00440 0.00300 0.00230 0.00530 2.03585 A6 1.95072 -0.00549 -0.01706 0.00181 -0.01525 1.93547 A7 2.22438 0.00255 -0.01469 -0.00140 -0.01616 2.20822 A8 1.94145 -0.00487 -0.01814 0.01105 -0.00715 1.93430 A9 2.11733 0.00231 0.03283 -0.00977 0.02299 2.14032 A10 2.14596 -0.01315 0.00707 -0.01748 -0.01053 2.13543 A11 2.19882 0.02785 0.01120 0.02167 0.03275 2.23157 A12 1.93837 -0.01470 -0.01829 -0.00441 -0.02282 1.91555 A13 2.30270 0.00445 0.00735 0.00072 0.00766 2.31036 A14 1.86202 -0.00123 -0.03467 0.00942 -0.02566 1.83636 A15 2.11765 -0.00318 0.02705 -0.00784 0.01879 2.13644 A16 2.01891 0.00463 0.00587 0.02540 0.03126 2.05017 A17 1.77881 0.00241 -0.02112 0.02582 0.00454 1.78334 A18 1.90447 0.00017 -0.00337 0.00210 -0.00139 1.90308 A19 1.93125 -0.00033 -0.00229 -0.00090 -0.00329 1.92795 A20 1.95127 -0.00068 0.00903 -0.00696 0.00186 1.95313 A21 1.95301 -0.00048 0.00975 -0.00545 0.00413 1.95714 A22 1.93872 -0.00083 0.00626 -0.01146 -0.00528 1.93344 A23 2.17430 0.03043 -0.01031 0.00297 -0.00735 2.16695 A24 2.14744 -0.01513 0.01673 -0.00368 0.01304 2.16047 A25 1.96144 -0.01529 -0.00641 0.00074 -0.00568 1.95576 A26 2.14278 0.03311 0.02579 0.00089 0.02668 2.16946 A27 1.93566 -0.00137 -0.00019 -0.01193 -0.01224 1.92342 A28 1.93880 -0.00079 0.00078 -0.00481 -0.00413 1.93467 A29 1.78286 -0.00126 -0.01949 0.00404 -0.01562 1.76724 A30 1.91926 0.00463 0.00250 0.01366 0.01610 1.93536 A31 1.94047 -0.00074 0.00777 -0.00191 0.00563 1.94610 A32 1.94360 -0.00100 0.00787 -0.00034 0.00739 1.95099 D1 0.01343 -0.00011 0.00314 -0.00436 -0.00122 0.01222 D2 -3.12524 -0.00018 0.00416 -0.00810 -0.00393 -3.12916 D3 -3.13517 -0.00002 0.00132 -0.00053 0.00079 -3.13438 D4 0.00935 -0.00009 0.00234 -0.00426 -0.00193 0.00742 D5 -0.02520 0.00047 -0.00673 0.02808 0.02137 -0.00383 D6 -3.12273 -0.00060 0.00454 -0.03428 -0.02975 3.13071 D7 3.12303 0.00038 -0.00503 0.02443 0.01940 -3.14076 D8 0.02550 -0.00069 0.00624 -0.03794 -0.03172 -0.00622 D9 0.00050 -0.00028 0.00030 -0.01179 -0.01135 -0.01086 D10 -3.13352 0.00018 0.00220 0.00646 0.00852 -3.12500 D11 3.13927 -0.00021 -0.00069 -0.00818 -0.00874 3.13053 D12 0.00525 0.00025 0.00121 0.01007 0.01114 0.01639 D13 -0.00711 -0.00058 -0.00189 -0.02300 -0.02480 -0.03191 D14 -3.13867 0.00003 0.00069 0.00651 0.00735 -3.13132 D15 3.12623 -0.00112 -0.00402 -0.04283 -0.04701 3.07922 D16 -0.00534 -0.00051 -0.00144 -0.01332 -0.01486 -0.02019 D17 -0.04989 -0.00204 -0.01534 -0.20677 -0.22209 -0.27198 D18 3.08688 -0.00190 -0.01544 -0.19921 -0.21460 2.87228 D19 3.10072 -0.00147 -0.01305 -0.18015 -0.19325 2.90747 D20 -0.04569 -0.00133 -0.01315 -0.17259 -0.18576 -0.23145 D21 -2.76250 -0.00527 -0.11249 -0.23922 -0.35174 -3.11423 D22 0.41747 -0.00643 -0.10259 -0.29373 -0.39628 0.02119 D23 2.88683 0.00032 0.00597 0.01345 0.01940 2.90623 D24 -1.33076 0.00084 0.00361 0.01952 0.02324 -1.30752 D25 0.80747 -0.00030 0.00770 0.00600 0.01361 0.82107 D26 -0.08430 -0.00204 -0.01300 -0.11958 -0.13260 -0.21691 D27 3.06166 -0.00215 -0.01297 -0.12642 -0.13936 2.92230 D28 -1.04339 -0.00209 -0.00381 -0.02325 -0.02692 -1.07031 D29 1.09668 0.00231 -0.00021 -0.01751 -0.01779 1.07888 D30 -3.11241 0.00008 -0.00175 -0.01785 -0.01967 -3.13208 Item Value Threshold Converged? Maximum Force 0.033107 0.000450 NO RMS Force 0.007885 0.000300 NO Maximum Displacement 1.126393 0.001800 NO RMS Displacement 0.347659 0.001200 NO Predicted change in Energy=-6.689334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137313 1.895728 -0.384051 2 6 0 1.195910 1.814925 -0.327982 3 6 0 2.253936 2.839600 -0.296883 4 6 0 2.080103 4.160556 -0.331955 5 6 0 -1.006022 3.101787 -0.448859 6 1 0 -0.740160 0.971350 -0.390657 7 1 0 1.630314 0.798435 -0.297740 8 1 0 3.252994 2.371347 -0.266985 9 8 0 -0.758802 4.279932 -0.464299 10 8 0 -2.299459 2.614974 -0.503937 11 6 0 -3.376775 3.584784 -0.610094 12 1 0 -4.232786 2.951479 -0.884224 13 1 0 -3.520834 4.068893 0.366027 14 1 0 -3.148668 4.327789 -1.382642 15 1 0 1.076760 4.625015 -0.420272 16 6 0 3.123447 5.218492 -0.314313 17 8 0 4.441483 5.004016 0.049215 18 8 0 2.916666 6.373991 -0.615352 19 6 0 4.920448 3.811250 0.695598 20 1 0 4.427639 3.682748 1.666298 21 1 0 4.764216 2.932180 0.058224 22 1 0 5.990449 4.045594 0.813793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336846 0.000000 3 C 2.572269 1.473209 0.000000 4 C 3.170032 2.506751 1.332807 0.000000 5 C 1.487762 2.553258 3.274014 3.264786 0.000000 6 H 1.103604 2.112798 3.530406 4.257742 2.147751 7 H 2.082308 1.105836 2.134305 3.392247 3.504074 8 H 3.425508 2.131882 1.103753 2.140365 4.325025 9 O 2.465181 3.148926 3.343527 2.844494 1.203902 10 O 2.281789 3.590075 4.563631 4.647469 1.383112 11 C 3.660344 4.911358 5.688436 5.494215 2.424820 12 H 4.258836 5.574217 6.514219 6.451313 3.259469 13 H 4.090657 5.273489 5.941260 5.645004 2.814891 14 H 3.997545 5.128562 5.708039 5.335912 2.639311 15 H 2.987356 2.814128 2.142119 1.109152 2.580509 16 C 4.655984 3.911502 2.532879 1.485969 4.642312 17 O 5.551086 4.565778 3.096747 2.536303 5.791534 18 O 5.425416 4.881461 3.610063 2.383159 5.111020 19 C 5.515054 4.348013 3.006561 3.040631 6.077513 20 H 5.313771 4.232020 3.047944 3.119654 5.859700 21 H 5.029397 3.759019 2.536962 2.977517 5.794959 22 H 6.603502 5.409912 4.080387 4.076366 7.171867 6 7 8 9 10 6 H 0.000000 7 H 2.378588 0.000000 8 H 4.233269 2.260108 0.000000 9 O 3.309454 4.225687 4.447037 0.000000 10 O 2.268423 4.334217 5.562844 2.268762 0.000000 11 C 3.718861 5.738662 6.748629 2.712613 1.453414 12 H 4.045115 6.273396 7.533555 3.742952 1.998902 13 H 4.230779 6.137654 7.011926 2.891850 2.088654 14 H 4.248603 6.039206 6.786282 2.560684 2.104048 15 H 4.080606 3.868352 3.136640 1.868237 3.930155 16 C 5.742082 4.665471 2.850483 3.996905 6.018485 17 O 6.580677 5.070499 2.905759 5.275506 7.173130 18 O 6.527741 5.730829 4.031828 4.232844 6.430442 19 C 6.425532 4.570422 2.404223 5.815402 7.415997 20 H 6.187802 4.472330 2.614794 5.638727 7.148699 21 H 5.860418 3.808007 1.644411 5.709045 7.093105 22 H 7.496851 5.548903 3.385978 6.873196 8.515026 11 12 13 14 15 11 C 0.000000 12 H 1.099535 0.000000 13 H 1.099057 1.821707 0.000000 14 H 1.095866 1.821528 1.806482 0.000000 15 H 4.577346 5.586346 4.697383 4.343817 0.000000 16 C 6.708903 7.718699 6.777234 6.424492 2.133628 17 O 7.973335 8.962543 8.023299 7.753573 3.418394 18 O 6.883830 7.930987 6.907821 6.447011 2.546022 19 C 8.402383 9.328276 8.451641 8.348444 4.084277 20 H 8.130218 9.057753 8.063376 8.192224 4.058328 21 H 8.194405 9.046249 8.368328 8.163182 4.085582 22 H 9.486026 10.420887 9.521846 9.403586 5.099312 16 17 18 19 20 16 C 0.000000 17 O 1.383970 0.000000 18 O 1.211842 2.154889 0.000000 19 C 2.495889 1.438718 3.507331 0.000000 20 H 2.825286 2.088276 3.838196 1.096190 0.000000 21 H 2.838684 2.096841 3.963989 1.097004 1.806250 22 H 3.296667 1.975461 4.112424 1.101721 1.816810 21 22 21 H 0.000000 22 H 1.820501 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652339 1.458844 0.139370 2 6 0 -0.382504 1.860736 0.254083 3 6 0 0.896435 1.129554 0.248404 4 6 0 1.056209 -0.188201 0.128539 5 6 0 -2.193741 0.082743 -0.023923 6 1 0 -2.465241 2.204780 0.166016 7 1 0 -0.215421 2.946645 0.379619 8 1 0 1.744842 1.821747 0.387498 9 8 0 -1.662107 -0.994901 -0.097616 10 8 0 -3.567182 0.236993 -0.077468 11 6 0 -4.372585 -0.966492 -0.201410 12 1 0 -5.381490 -0.595175 0.029265 13 1 0 -4.299550 -1.342234 -1.231657 14 1 0 -4.038625 -1.726367 0.514120 15 1 0 0.197293 -0.885218 0.046994 16 6 0 2.328071 -0.956618 0.131007 17 8 0 3.578394 -0.390357 -0.046226 18 8 0 2.389969 -2.156851 0.286477 19 6 0 3.801574 0.954564 -0.505885 20 1 0 3.384710 1.085111 -1.511277 21 1 0 3.371794 1.682490 0.193279 22 1 0 4.902375 0.998363 -0.516308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0320888 0.4009226 0.3402745 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 402.6725083545 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 0.000347 0.000201 Ang= 0.18 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) = -0.204887343101 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005547638 0.006328956 -0.000106490 2 6 0.005120496 0.002297471 0.000091868 3 6 -0.006786892 -0.006944817 -0.002700958 4 6 0.006551040 0.002432288 0.001041702 5 6 0.002719282 -0.016461786 0.000511232 6 1 0.001047848 -0.000493203 -0.000024044 7 1 -0.001011147 -0.000482074 0.000143379 8 1 0.000326778 0.003618281 0.000148723 9 8 -0.003006590 0.006580659 -0.000204831 10 8 -0.000458179 0.004106534 -0.000425000 11 6 -0.000458708 -0.000472336 0.001505742 12 1 0.001216703 0.001653014 0.000447152 13 1 0.000743110 -0.001310658 -0.002164357 14 1 -0.000013152 -0.000500637 0.000440480 15 1 -0.001289350 0.000578043 0.001142319 16 6 -0.001435056 0.002650826 0.000651137 17 8 0.002372462 -0.000685674 0.001034024 18 8 -0.000217690 -0.003810420 -0.001517534 19 6 -0.001914436 0.000765548 0.000507757 20 1 0.001000563 0.001139720 -0.000497208 21 1 0.001840560 0.000461822 -0.000523048 22 1 -0.000800005 -0.001451558 0.000497954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016461786 RMS 0.003217536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007789456 RMS 0.002465939 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.44D-03 DEPred=-6.69D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 1.2000D+00 2.1279D+00 Trust test= 9.63D-01 RLast= 7.09D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00540 0.01263 0.01295 0.01310 Eigenvalues --- 0.01534 0.01776 0.01954 0.01995 0.02157 Eigenvalues --- 0.02440 0.02545 0.02549 0.02886 0.03013 Eigenvalues --- 0.10219 0.10366 0.11046 0.11081 0.15779 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16027 0.16101 0.16238 0.16454 0.21568 Eigenvalues --- 0.22018 0.22392 0.23600 0.24850 0.24935 Eigenvalues --- 0.25061 0.26148 0.29142 0.33686 0.33722 Eigenvalues --- 0.33780 0.36212 0.37110 0.37224 0.37230 Eigenvalues --- 0.37232 0.37257 0.37307 0.39938 0.40936 Eigenvalues --- 0.41294 0.42469 0.44572 0.46342 0.54389 Eigenvalues --- 0.60466 0.85657 0.94766 1.97527 3.42381 RFO step: Lambda=-2.91107456D-03 EMin= 2.24806054D-03 Quartic linear search produced a step of 0.10547. Iteration 1 RMS(Cart)= 0.20241589 RMS(Int)= 0.02645662 Iteration 2 RMS(Cart)= 0.08913404 RMS(Int)= 0.00177592 Iteration 3 RMS(Cart)= 0.00301778 RMS(Int)= 0.00011953 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00011951 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52627 0.00371 0.00049 -0.00020 0.00029 2.52656 R2 2.81146 -0.00563 0.00090 -0.01263 -0.01174 2.79973 R3 2.08551 -0.00016 0.00008 -0.00039 -0.00031 2.08520 R4 2.78396 -0.00112 -0.00023 -0.00567 -0.00590 2.77806 R5 2.08973 0.00005 0.00042 0.00018 0.00060 2.09032 R6 2.51864 0.00120 -0.00086 0.00092 0.00006 2.51870 R7 2.08579 -0.00124 -0.00101 -0.00282 -0.00383 2.08196 R8 2.09599 0.00132 0.00258 0.00325 0.00584 2.10183 R9 2.80807 -0.00007 0.00013 -0.00129 -0.00116 2.80692 R10 2.27505 0.00583 0.00169 0.00490 0.00659 2.28163 R11 2.61370 -0.00218 -0.00185 -0.00601 -0.00785 2.60585 R12 2.74655 -0.00154 0.00150 -0.00541 -0.00392 2.74264 R13 2.07782 -0.00201 0.00066 -0.00537 -0.00471 2.07311 R14 2.07692 -0.00260 -0.00028 -0.00668 -0.00695 2.06996 R15 2.07089 -0.00065 -0.00005 -0.00161 -0.00166 2.06923 R16 2.61532 0.00261 0.00043 0.00549 0.00592 2.62125 R17 2.29005 -0.00322 0.00101 -0.00346 -0.00245 2.28760 R18 2.71878 -0.00072 -0.00122 -0.00064 -0.00187 2.71691 R19 2.07150 -0.00102 -0.00019 -0.00270 -0.00289 2.06861 R20 2.07304 -0.00033 -0.00004 -0.00090 -0.00093 2.07211 R21 2.08195 -0.00103 0.00052 -0.00259 -0.00206 2.07989 A1 2.25641 0.00602 0.00034 -0.00166 -0.00133 2.25508 A2 2.08794 -0.00420 0.00169 -0.00625 -0.00456 2.08338 A3 1.93883 -0.00182 -0.00202 0.00792 0.00590 1.94473 A4 2.31187 0.00738 0.00105 0.00000 0.00105 2.31291 A5 2.03585 -0.00485 0.00056 -0.00681 -0.00625 2.02960 A6 1.93547 -0.00253 -0.00161 0.00681 0.00520 1.94067 A7 2.20822 0.00779 -0.00170 0.01291 0.01120 2.21942 A8 1.93430 -0.00033 -0.00075 0.01439 0.01363 1.94793 A9 2.14032 -0.00746 0.00243 -0.02717 -0.02475 2.11557 A10 2.13543 -0.00034 -0.00111 -0.00549 -0.00667 2.12876 A11 2.23157 0.00057 0.00345 0.00024 0.00362 2.23520 A12 1.91555 -0.00024 -0.00241 0.00468 0.00220 1.91775 A13 2.31036 0.00292 0.00081 0.00090 0.00159 2.31195 A14 1.83636 0.00393 -0.00271 0.01895 0.01614 1.85250 A15 2.13644 -0.00685 0.00198 -0.01968 -0.01781 2.11864 A16 2.05017 -0.00319 0.00330 -0.01481 -0.01151 2.03866 A17 1.78334 0.00119 0.00048 0.00534 0.00582 1.78916 A18 1.90308 -0.00085 -0.00015 -0.00606 -0.00621 1.89687 A19 1.92795 -0.00028 -0.00035 -0.00225 -0.00261 1.92535 A20 1.95313 0.00001 0.00020 0.00152 0.00172 1.95485 A21 1.95714 -0.00017 0.00044 0.00056 0.00099 1.95814 A22 1.93344 0.00013 -0.00056 0.00082 0.00024 1.93368 A23 2.16695 0.00227 -0.00077 0.00473 0.00336 2.17031 A24 2.16047 -0.00264 0.00137 -0.00786 -0.00707 2.15340 A25 1.95576 0.00037 -0.00060 0.00327 0.00207 1.95783 A26 2.16946 -0.00007 0.00281 -0.00311 -0.00030 2.16917 A27 1.92342 -0.00072 -0.00129 -0.00259 -0.00389 1.91954 A28 1.93467 0.00037 -0.00044 0.00395 0.00351 1.93818 A29 1.76724 0.00165 -0.00165 0.00785 0.00620 1.77343 A30 1.93536 0.00135 0.00170 0.00897 0.01066 1.94602 A31 1.94610 -0.00106 0.00059 -0.00739 -0.00681 1.93929 A32 1.95099 -0.00162 0.00078 -0.01114 -0.01037 1.94061 D1 0.01222 -0.00029 -0.00013 -0.00793 -0.00806 0.00416 D2 -3.12916 -0.00042 -0.00041 -0.01210 -0.01251 3.14151 D3 -3.13438 -0.00013 0.00008 -0.00339 -0.00332 -3.13770 D4 0.00742 -0.00026 -0.00020 -0.00757 -0.00777 -0.00035 D5 -0.00383 -0.00017 0.00225 -0.01435 -0.01214 -0.01597 D6 3.13071 0.00017 -0.00314 0.01350 0.01041 3.14112 D7 -3.14076 -0.00031 0.00205 -0.01855 -0.01655 3.12588 D8 -0.00622 0.00002 -0.00335 0.00930 0.00599 -0.00023 D9 -0.01086 -0.00029 -0.00120 -0.01044 -0.01161 -0.02247 D10 -3.12500 -0.00032 0.00090 -0.01517 -0.01431 -3.13931 D11 3.13053 -0.00017 -0.00092 -0.00645 -0.00733 3.12320 D12 0.01639 -0.00020 0.00118 -0.01118 -0.01003 0.00636 D13 -0.03191 -0.00043 -0.00262 -0.01445 -0.01701 -0.04892 D14 -3.13132 0.00002 0.00078 0.00448 0.00526 -3.12606 D15 3.07922 -0.00026 -0.00496 -0.00850 -0.01346 3.06577 D16 -0.02019 0.00020 -0.00157 0.01043 0.00881 -0.01138 D17 -0.27198 -0.00177 -0.02342 -0.25370 -0.27721 -0.54919 D18 2.87228 -0.00230 -0.02263 -0.32366 -0.34626 2.52602 D19 2.90747 -0.00135 -0.02038 -0.23651 -0.25694 2.65053 D20 -0.23145 -0.00189 -0.01959 -0.30648 -0.32598 -0.55744 D21 -3.11423 -0.00070 -0.03710 -0.03461 -0.07161 3.09734 D22 0.02119 -0.00036 -0.04180 -0.01016 -0.05206 -0.03087 D23 2.90623 0.00007 0.00205 0.00296 0.00501 2.91123 D24 -1.30752 0.00031 0.00245 0.00479 0.00722 -1.30030 D25 0.82107 -0.00026 0.00144 0.00040 0.00184 0.82292 D26 -0.21691 -0.00051 -0.01399 -0.03260 -0.04670 -0.26361 D27 2.92230 -0.00004 -0.01470 0.03012 0.01554 2.93783 D28 -1.07031 -0.00018 -0.00284 0.02813 0.02530 -1.04502 D29 1.07888 0.00129 -0.00188 0.04047 0.03859 1.11748 D30 -3.13208 0.00048 -0.00207 0.03358 0.03151 -3.10057 Item Value Threshold Converged? Maximum Force 0.007789 0.000450 NO RMS Force 0.002466 0.000300 NO Maximum Displacement 0.889766 0.001800 NO RMS Displacement 0.285765 0.001200 NO Predicted change in Energy=-2.325782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129508 1.856462 -0.539442 2 6 0 1.204002 1.761946 -0.558959 3 6 0 2.272020 2.771959 -0.539948 4 6 0 2.127092 4.096738 -0.519761 5 6 0 -0.981999 3.067363 -0.495035 6 1 0 -0.737594 0.935875 -0.557543 7 1 0 1.622131 0.738418 -0.592584 8 1 0 3.270496 2.307225 -0.569475 9 8 0 -0.722585 4.245746 -0.451392 10 8 0 -2.285801 2.618358 -0.491608 11 6 0 -3.325039 3.626675 -0.393254 12 1 0 -4.229054 3.062428 -0.653802 13 1 0 -3.356220 3.999144 0.636379 14 1 0 -3.130176 4.443258 -1.096263 15 1 0 1.126369 4.580366 -0.561446 16 6 0 3.189882 5.134409 -0.518503 17 8 0 4.439568 4.974101 0.061707 18 8 0 3.082762 6.198209 -1.086196 19 6 0 4.771825 3.931379 0.994124 20 1 0 4.130641 4.002144 1.878520 21 1 0 4.699094 2.943902 0.523021 22 1 0 5.815640 4.178763 1.240372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336998 0.000000 3 C 2.570111 1.470085 0.000000 4 C 3.179854 2.510954 1.332836 0.000000 5 C 1.481552 2.546920 3.267709 3.275160 0.000000 6 H 1.103438 2.110021 3.525520 4.266018 2.146365 7 H 2.078722 1.106152 2.135512 3.396852 3.494996 8 H 3.429886 2.137250 1.101728 2.124194 4.320540 9 O 2.463366 3.145245 3.338795 2.854390 1.207388 10 O 2.287438 3.593982 4.560665 4.654034 1.378955 11 C 3.656015 4.900703 5.663844 5.473820 2.411022 12 H 4.274776 5.587338 6.508556 6.441146 3.250938 13 H 4.047877 5.218190 5.879354 5.604721 2.790204 14 H 4.000697 5.124766 5.682117 5.300123 2.620921 15 H 2.999561 2.819490 2.140868 1.112242 2.595920 16 C 4.665161 3.913932 2.534581 1.485357 4.655945 17 O 5.563948 4.601310 3.147965 2.540751 5.773994 18 O 5.428479 4.846457 3.562987 2.377043 5.164683 19 C 5.538968 4.455094 3.153832 3.051852 6.005881 20 H 5.347837 4.418711 3.288893 3.126485 5.713726 21 H 5.062287 3.844915 2.655213 3.005265 5.772911 22 H 6.626131 5.508703 4.207836 4.087809 7.103151 6 7 8 9 10 6 H 0.000000 7 H 2.368231 0.000000 8 H 4.236216 2.275697 0.000000 9 O 3.311607 4.221253 4.440327 0.000000 10 O 2.287366 4.337777 5.565546 2.256912 0.000000 11 C 3.736612 5.732038 6.728528 2.675705 1.451342 12 H 4.089228 6.296121 7.537950 3.706283 1.999934 13 H 4.203126 6.076731 6.944785 2.860085 2.079596 14 H 4.279767 6.046814 6.768216 2.500273 2.099723 15 H 4.093493 3.873928 3.124823 1.882210 3.936656 16 C 5.749285 4.667769 2.828793 4.012683 6.026139 17 O 6.594979 5.129040 2.979488 5.238473 7.147466 18 O 6.524320 5.673307 3.929631 4.323859 6.479995 19 C 6.460217 4.757437 2.708635 5.690069 7.330860 20 H 6.247889 4.801133 3.099239 5.389029 6.978761 21 H 5.895538 3.946699 1.907825 5.660290 7.065707 22 H 7.529522 5.725488 3.640874 6.753884 8.430182 11 12 13 14 15 11 C 0.000000 12 H 1.097043 0.000000 13 H 1.095377 1.817648 0.000000 14 H 1.094989 1.819340 1.802882 0.000000 15 H 4.555530 5.567156 4.676131 4.292203 0.000000 16 C 6.688285 7.704027 6.743443 6.383936 2.137029 17 O 7.893775 8.905698 7.877506 7.676179 3.394206 18 O 6.939227 7.967606 7.018806 6.456048 2.592345 19 C 8.220515 9.191657 8.136195 8.189832 4.016258 20 H 7.803147 8.785227 7.589203 7.858968 3.913237 21 H 8.105088 9.006153 8.124928 8.134348 4.076573 22 H 9.301912 10.282509 9.193481 9.249727 5.039554 16 17 18 19 20 16 C 0.000000 17 O 1.387104 0.000000 18 O 1.210545 2.158018 0.000000 19 C 2.497572 1.437729 3.509869 0.000000 20 H 2.812965 2.083494 3.835400 1.094660 0.000000 21 H 2.856714 2.098064 3.973993 1.096512 1.811186 22 H 3.301743 1.978734 4.118216 1.100631 1.810428 21 22 21 H 0.000000 22 H 1.812774 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683051 1.438155 0.276217 2 6 0 -0.423623 1.850526 0.453286 3 6 0 0.865449 1.144141 0.431706 4 6 0 1.066219 -0.159199 0.238193 5 6 0 -2.191436 0.075354 -0.005409 6 1 0 -2.505942 2.170792 0.336807 7 1 0 -0.285074 2.929413 0.654234 8 1 0 1.706535 1.828737 0.625891 9 8 0 -1.636659 -0.985799 -0.160205 10 8 0 -3.562504 0.189354 -0.098650 11 6 0 -4.298554 -1.016830 -0.429925 12 1 0 -5.334018 -0.732687 -0.205025 13 1 0 -4.154572 -1.234716 -1.493714 14 1 0 -3.955642 -1.853217 0.188031 15 1 0 0.222354 -0.872637 0.111784 16 6 0 2.355970 -0.895925 0.230265 17 8 0 3.563655 -0.355187 -0.185853 18 8 0 2.481451 -2.023642 0.652081 19 6 0 3.688424 0.859176 -0.945342 20 1 0 3.156261 0.761564 -1.896948 21 1 0 3.329696 1.721560 -0.370934 22 1 0 4.776463 0.910998 -1.103056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9499073 0.3987318 0.3474054 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 402.4521109228 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010655 -0.001143 -0.006190 Ang= 1.42 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) = -0.206929002833 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9947 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 -0.004681800 0.004576187 -0.000555721 2 6 0.005023145 0.001291842 -0.000518382 3 6 -0.000481274 -0.004269951 -0.001746256 4 6 0.001385200 0.003796119 0.004870936 5 6 0.003858483 -0.009308390 0.001116985 6 1 0.000544989 -0.000418152 -0.000048036 7 1 -0.000289585 -0.000313660 -0.000037984 8 1 0.000862186 0.002716204 0.001264874 9 8 -0.000792483 0.004257276 0.000069132 10 8 -0.001760411 0.000149239 0.000247333 11 6 -0.001370948 -0.000031070 0.000201944 12 1 0.000484555 0.000782106 0.000129064 13 1 -0.000078249 -0.000112120 -0.000550685 14 1 -0.000290782 0.000327637 -0.000247926 15 1 -0.000378815 0.000135429 0.001431211 16 6 0.003393054 -0.001676288 -0.006933069 17 8 -0.000799256 0.000806507 0.000778309 18 8 -0.000746422 -0.001302213 0.001069912 19 6 -0.004254119 -0.002354940 -0.000704987 20 1 0.000333736 -0.000096526 -0.000213900 21 1 0.000443648 0.001645587 0.000055177 22 1 -0.000404851 -0.000600821 0.000322069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009308390 RMS 0.002361638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012601769 RMS 0.002873735 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.04D-03 DEPred=-2.33D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 2.0182D+00 1.8668D+00 Trust test= 8.78D-01 RLast= 6.22D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00934 0.01229 0.01295 0.01366 Eigenvalues --- 0.01763 0.01820 0.01976 0.02118 0.02184 Eigenvalues --- 0.02438 0.02538 0.02543 0.02871 0.03137 Eigenvalues --- 0.09934 0.10424 0.11033 0.11078 0.12789 Eigenvalues --- 0.15895 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16024 0.16100 0.16165 0.16299 0.19925 Eigenvalues --- 0.21988 0.22376 0.22935 0.24806 0.24883 Eigenvalues --- 0.25042 0.26196 0.29135 0.33593 0.33723 Eigenvalues --- 0.33762 0.36322 0.36599 0.37223 0.37228 Eigenvalues --- 0.37233 0.37302 0.37308 0.40110 0.40953 Eigenvalues --- 0.41272 0.43028 0.44755 0.45221 0.54689 Eigenvalues --- 0.60455 0.85124 0.94456 1.85783 3.68520 RFO step: Lambda=-4.36354043D-03 EMin= 1.72377538D-03 Quartic linear search produced a step of 0.74962. Iteration 1 RMS(Cart)= 0.18999146 RMS(Int)= 0.06122884 Iteration 2 RMS(Cart)= 0.16574176 RMS(Int)= 0.02179448 Iteration 3 RMS(Cart)= 0.08434476 RMS(Int)= 0.00247723 Iteration 4 RMS(Cart)= 0.00276514 RMS(Int)= 0.00199399 Iteration 5 RMS(Cart)= 0.00000546 RMS(Int)= 0.00199398 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 0.00410 0.00022 0.00604 0.00625 2.53281 R2 2.79973 -0.00322 -0.00880 -0.01606 -0.02486 2.77487 R3 2.08520 0.00005 -0.00023 0.00021 -0.00002 2.08517 R4 2.77806 -0.00129 -0.00443 -0.00949 -0.01392 2.76414 R5 2.09032 0.00018 0.00045 0.00058 0.00103 2.09136 R6 2.51870 0.00047 0.00004 0.00259 0.00263 2.52133 R7 2.08196 -0.00040 -0.00287 -0.00657 -0.00944 2.07252 R8 2.10183 0.00035 0.00438 0.00038 0.00476 2.10659 R9 2.80692 -0.00396 -0.00087 -0.00192 -0.00278 2.80413 R10 2.28163 0.00399 0.00494 0.00719 0.01212 2.29376 R11 2.60585 0.00249 -0.00589 0.00835 0.00246 2.60831 R12 2.74264 0.00154 -0.00294 0.00190 -0.00104 2.74160 R13 2.07311 -0.00083 -0.00353 -0.00517 -0.00870 2.06441 R14 2.06996 -0.00055 -0.00521 -0.00399 -0.00920 2.06076 R15 2.06923 0.00035 -0.00124 0.00040 -0.00084 2.06838 R16 2.62125 -0.00405 0.00444 -0.00064 0.00380 2.62505 R17 2.28760 -0.00158 -0.00184 -0.00366 -0.00549 2.28210 R18 2.71691 -0.00023 -0.00140 -0.00209 -0.00349 2.71343 R19 2.06861 -0.00037 -0.00217 -0.00120 -0.00337 2.06524 R20 2.07211 -0.00154 -0.00070 -0.00471 -0.00541 2.06670 R21 2.07989 -0.00045 -0.00154 -0.00284 -0.00438 2.07551 A1 2.25508 0.00387 -0.00099 0.00298 0.00196 2.25704 A2 2.08338 -0.00265 -0.00342 -0.01041 -0.01385 2.06953 A3 1.94473 -0.00122 0.00442 0.00743 0.01183 1.95656 A4 2.31291 0.00417 0.00078 0.00149 0.00226 2.31518 A5 2.02960 -0.00249 -0.00469 -0.00652 -0.01121 2.01839 A6 1.94067 -0.00168 0.00390 0.00503 0.00892 1.94959 A7 2.21942 0.00507 0.00839 0.01427 0.02264 2.24206 A8 1.94793 0.00042 0.01022 0.01185 0.02204 1.96997 A9 2.11557 -0.00549 -0.01855 -0.02591 -0.04449 2.07108 A10 2.12876 0.00435 -0.00500 -0.00333 -0.00845 2.12031 A11 2.23520 -0.00879 0.00272 -0.00600 -0.00342 2.23178 A12 1.91775 0.00442 0.00165 0.00882 0.01032 1.92807 A13 2.31195 0.00092 0.00119 -0.00240 -0.00128 2.31067 A14 1.85250 0.00203 0.01210 0.02181 0.03383 1.88633 A15 2.11864 -0.00294 -0.01335 -0.01903 -0.03245 2.08618 A16 2.03866 0.00034 -0.00863 -0.00557 -0.01420 2.02445 A17 1.78916 0.00050 0.00436 0.00518 0.00955 1.79871 A18 1.89687 0.00008 -0.00466 -0.00079 -0.00545 1.89142 A19 1.92535 0.00037 -0.00195 0.00230 0.00034 1.92569 A20 1.95485 -0.00021 0.00129 -0.00128 0.00002 1.95487 A21 1.95814 -0.00047 0.00075 -0.00418 -0.00344 1.95470 A22 1.93368 -0.00019 0.00018 -0.00067 -0.00050 1.93318 A23 2.17031 -0.01075 0.00252 0.00607 -0.00176 2.16855 A24 2.15340 0.00464 -0.00530 -0.00141 -0.01702 2.13639 A25 1.95783 0.00623 0.00155 0.01192 0.00290 1.96073 A26 2.16917 -0.01260 -0.00022 -0.01335 -0.01357 2.15560 A27 1.91954 0.00038 -0.00291 0.00625 0.00331 1.92285 A28 1.93818 -0.00106 0.00263 -0.00591 -0.00330 1.93488 A29 1.77343 0.00104 0.00465 0.00671 0.01135 1.78478 A30 1.94602 0.00035 0.00799 0.01360 0.02155 1.96757 A31 1.93929 -0.00032 -0.00510 -0.00849 -0.01361 1.92569 A32 1.94061 -0.00036 -0.00778 -0.01309 -0.02087 1.91974 D1 0.00416 -0.00048 -0.00604 -0.02038 -0.02639 -0.02223 D2 3.14151 -0.00050 -0.00938 -0.02221 -0.03153 3.10998 D3 -3.13770 -0.00027 -0.00249 -0.01097 -0.01352 3.13197 D4 -0.00035 -0.00030 -0.00582 -0.01281 -0.01866 -0.01900 D5 -0.01597 0.00029 -0.00910 0.00950 0.00045 -0.01551 D6 3.14112 -0.00047 0.00780 -0.02008 -0.01224 3.12888 D7 3.12588 0.00010 -0.01241 0.00070 -0.01175 3.11413 D8 -0.00023 -0.00066 0.00449 -0.02888 -0.02444 -0.02467 D9 -0.02247 -0.00043 -0.00870 -0.02414 -0.03272 -0.05519 D10 -3.13931 -0.00054 -0.01072 -0.03382 -0.04469 3.09919 D11 3.12320 -0.00040 -0.00550 -0.02235 -0.02770 3.09551 D12 0.00636 -0.00051 -0.00752 -0.03203 -0.03966 -0.03330 D13 -0.04892 0.00031 -0.01275 0.00967 -0.00288 -0.05179 D14 -3.12606 0.00049 0.00394 0.02050 0.02449 -3.10156 D15 3.06577 0.00054 -0.01009 0.02074 0.01061 3.07637 D16 -0.01138 0.00071 0.00661 0.03157 0.03798 0.02660 D17 -0.54919 -0.00224 -0.20780 -0.38502 -0.59188 -1.14108 D18 2.52602 0.00036 -0.25956 -0.04933 -0.30998 2.21604 D19 2.65053 -0.00215 -0.19260 -0.37495 -0.56646 2.08408 D20 -0.55744 0.00045 -0.24436 -0.03925 -0.28456 -0.84199 D21 3.09734 0.00093 -0.05368 0.02927 -0.02442 3.07292 D22 -0.03087 0.00024 -0.03902 0.00358 -0.03543 -0.06630 D23 2.91123 -0.00002 0.00375 0.00376 0.00753 2.91876 D24 -1.30030 0.00003 0.00542 0.00458 0.00998 -1.29032 D25 0.82292 0.00008 0.00138 0.00469 0.00608 0.82900 D26 -0.26361 0.00223 -0.03501 0.23841 0.20377 -0.05984 D27 2.93783 -0.00015 0.01165 -0.06383 -0.05255 2.88529 D28 -1.04502 0.00042 0.01896 0.03548 0.05441 -0.99060 D29 1.11748 0.00040 0.02893 0.05317 0.08214 1.19961 D30 -3.10057 0.00008 0.02362 0.03907 0.06269 -3.03789 Item Value Threshold Converged? Maximum Force 0.012602 0.000450 NO RMS Force 0.002874 0.000300 NO Maximum Displacement 1.195656 0.001800 NO RMS Displacement 0.427974 0.001200 NO Predicted change in Energy=-2.705503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119751 1.795475 -0.736571 2 6 0 1.205101 1.659431 -0.887179 3 6 0 2.307066 2.621298 -0.881725 4 6 0 2.248488 3.949767 -0.772601 5 6 0 -0.907743 3.008465 -0.483763 6 1 0 -0.752601 0.893247 -0.791683 7 1 0 1.566007 0.624467 -1.040076 8 1 0 3.288673 2.145571 -0.995537 9 8 0 -0.594237 4.171347 -0.332972 10 8 0 -2.238916 2.649108 -0.420896 11 6 0 -3.169180 3.711308 -0.087523 12 1 0 -4.140959 3.271239 -0.322920 13 1 0 -3.068643 3.935301 0.974985 14 1 0 -2.964277 4.600126 -0.692535 15 1 0 1.273269 4.486910 -0.716788 16 6 0 3.372395 4.917718 -0.815195 17 8 0 4.381246 4.986715 0.137223 18 8 0 3.382767 5.864862 -1.564328 19 6 0 4.413913 4.170158 1.317870 20 1 0 3.497927 4.309035 1.897582 21 1 0 4.597473 3.122811 1.062055 22 1 0 5.275527 4.580509 1.861489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340307 0.000000 3 C 2.567586 1.462719 0.000000 4 C 3.201692 2.519409 1.334230 0.000000 5 C 1.468396 2.539044 3.262402 3.306247 0.000000 6 H 1.103427 2.104461 3.515086 4.283598 2.143136 7 H 2.074887 1.106698 2.135785 3.405135 3.480282 8 H 3.436130 2.142276 1.096733 2.094471 4.314673 9 O 2.456176 3.139185 3.334867 2.885040 1.213804 10 O 2.306339 3.613604 4.569364 4.685318 1.380258 11 C 3.659330 4.897344 5.639871 5.466015 2.401061 12 H 4.303383 5.612190 6.504746 6.441091 3.247863 13 H 4.025449 5.187690 5.837141 5.596976 2.767031 14 H 3.994913 5.105809 5.633703 5.253788 2.608889 15 H 3.030630 2.833428 2.139263 1.114760 2.645168 16 C 4.685047 3.913921 2.532369 1.483883 4.698369 17 O 5.586278 4.712549 3.306913 2.540019 5.680889 18 O 5.432562 4.783974 3.484793 2.362416 5.266412 19 C 5.514886 4.632761 3.417015 3.017898 5.737198 20 H 5.132674 4.475751 3.462824 2.969857 5.174187 21 H 5.220065 4.177222 3.045613 3.093146 5.719268 22 H 6.604192 5.714564 4.491713 4.061924 6.797378 6 7 8 9 10 6 H 0.000000 7 H 2.347315 0.000000 8 H 4.235773 2.298547 0.000000 9 O 3.313825 4.212720 4.429419 0.000000 10 O 2.330164 4.354308 5.580144 2.242746 0.000000 11 C 3.778513 5.732185 6.706705 2.627207 1.450792 12 H 4.166000 6.331602 7.544467 3.659171 2.003601 13 H 4.211800 6.041695 6.892137 2.808764 2.071527 14 H 4.317672 6.037393 6.724287 2.435206 2.099144 15 H 4.126036 3.886988 3.101841 1.932478 3.974986 16 C 5.763030 4.663219 2.779268 4.064945 6.065383 17 O 6.631420 5.323608 3.247916 5.063727 7.042900 18 O 6.512696 5.571103 3.763708 4.494529 6.576612 19 C 6.471571 5.122734 3.273678 5.273220 7.042516 20 H 6.080028 5.092955 3.618632 4.662631 6.406408 21 H 6.085277 4.455386 2.627097 5.477169 7.011402 22 H 7.548082 6.150600 4.247247 6.279904 8.087425 11 12 13 14 15 11 C 0.000000 12 H 1.092440 0.000000 13 H 1.090506 1.809806 0.000000 14 H 1.094542 1.813046 1.798195 0.000000 15 H 4.553338 5.562990 4.692394 4.239127 0.000000 16 C 6.691572 7.707381 6.756985 6.345811 2.145136 17 O 7.660686 8.705318 7.570215 7.402341 3.261696 18 O 7.053138 8.054466 7.196666 6.530279 2.658394 19 C 7.725864 8.757059 7.494089 7.659262 3.755504 20 H 6.981994 8.022483 6.641588 6.968035 3.437393 21 H 7.873295 8.848751 7.709543 7.901969 4.009412 22 H 8.710180 9.754796 8.415898 8.626574 4.761758 16 17 18 19 20 16 C 0.000000 17 O 1.389115 0.000000 18 O 1.207638 2.159486 0.000000 19 C 2.488689 1.435883 3.498907 0.000000 20 H 2.783058 2.082874 3.797194 1.092879 0.000000 21 H 2.871685 2.091939 3.986508 1.093651 1.820505 22 H 3.301554 1.984398 4.119263 1.098311 1.798572 21 22 21 H 0.000000 22 H 1.795476 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742500 1.438235 0.262854 2 6 0 -0.511272 1.926668 0.467634 3 6 0 0.808635 1.298216 0.517024 4 6 0 1.115600 0.003599 0.417491 5 6 0 -2.162198 0.058170 -0.011843 6 1 0 -2.597180 2.135843 0.283276 7 1 0 -0.450058 3.020234 0.626212 8 1 0 1.619560 2.021092 0.667599 9 8 0 -1.540239 -0.976404 -0.138899 10 8 0 -3.537003 0.044780 -0.133682 11 6 0 -4.130818 -1.228314 -0.496191 12 1 0 -5.194466 -1.067714 -0.305701 13 1 0 -3.928176 -1.413992 -1.551494 14 1 0 -3.719652 -2.030361 0.124846 15 1 0 0.324919 -0.776839 0.325681 16 6 0 2.456200 -0.624912 0.515859 17 8 0 3.486010 -0.416310 -0.392776 18 8 0 2.689822 -1.536045 1.273255 19 6 0 3.347506 0.381865 -1.578310 20 1 0 2.528698 0.002285 -2.194635 21 1 0 3.230380 1.439178 -1.324453 22 1 0 4.310349 0.220943 -2.081624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7700904 0.3983223 0.3666578 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 402.4605012114 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995997 0.087962 -0.007574 -0.013990 Ang= 10.26 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) = -0.207496890646 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9947 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 -0.000242750 -0.000714859 0.000192783 2 6 0.000341751 -0.000380331 -0.000271440 3 6 0.005387815 0.001675017 0.000757682 4 6 -0.002184544 -0.002153468 0.002212122 5 6 0.000824299 0.005151765 -0.000345129 6 1 -0.000500884 -0.000121742 0.000012822 7 1 0.000615506 0.000014409 -0.000830416 8 1 0.002075154 -0.001830748 0.000271362 9 8 0.002653966 -0.001403308 0.000274862 10 8 -0.000481386 -0.003914087 0.000219098 11 6 -0.001215372 0.000800079 -0.000649996 12 1 -0.000942068 -0.000853504 -0.000537808 13 1 -0.000228846 0.000863514 0.002025692 14 1 -0.000113384 0.000987507 -0.000621267 15 1 0.000671556 0.000252632 0.001928017 16 6 -0.008433044 0.009554039 0.010744467 17 8 0.000523160 -0.002169756 -0.005398998 18 8 0.005696613 -0.001410063 -0.008795158 19 6 -0.002757935 -0.004744180 -0.000742549 20 1 -0.000909976 -0.001130079 -0.000108410 21 1 -0.001591926 0.000516758 -0.000490253 22 1 0.000812293 0.001010406 0.000152516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744467 RMS 0.002977165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017659416 RMS 0.003960533 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.68D-04 DEPred=-2.71D-03 R= 2.10D-01 Trust test= 2.10D-01 RLast= 9.63D-01 DXMaxT set to 1.87D+00 ITU= 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01186 0.01295 0.01346 0.01730 Eigenvalues --- 0.01806 0.01947 0.01973 0.02151 0.02434 Eigenvalues --- 0.02505 0.02533 0.02804 0.02978 0.04130 Eigenvalues --- 0.09864 0.10433 0.10996 0.11045 0.13220 Eigenvalues --- 0.15898 0.16000 0.16000 0.16001 0.16016 Eigenvalues --- 0.16039 0.16096 0.16208 0.16291 0.19959 Eigenvalues --- 0.21992 0.22475 0.22881 0.24791 0.24875 Eigenvalues --- 0.24916 0.26224 0.29200 0.33583 0.33721 Eigenvalues --- 0.33769 0.36313 0.36584 0.37222 0.37228 Eigenvalues --- 0.37233 0.37290 0.37311 0.40009 0.40953 Eigenvalues --- 0.41211 0.42553 0.44753 0.45359 0.54699 Eigenvalues --- 0.60557 0.84895 0.94543 1.80848 3.57056 RFO step: Lambda=-2.86225489D-03 EMin= 1.54395551D-03 Quartic linear search produced a step of -0.40879. Iteration 1 RMS(Cart)= 0.06616597 RMS(Int)= 0.00372399 Iteration 2 RMS(Cart)= 0.00920280 RMS(Int)= 0.00051005 Iteration 3 RMS(Cart)= 0.00003990 RMS(Int)= 0.00050904 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00050904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53281 0.00039 -0.00256 0.00952 0.00697 2.53978 R2 2.77487 0.00114 0.01016 -0.02009 -0.00993 2.76494 R3 2.08517 0.00039 0.00001 0.00069 0.00070 2.08587 R4 2.76414 -0.00082 0.00569 -0.01316 -0.00747 2.75667 R5 2.09136 0.00030 -0.00042 0.00102 0.00060 2.09195 R6 2.52133 0.00005 -0.00108 0.00369 0.00261 2.52394 R7 2.07252 0.00262 0.00386 -0.00711 -0.00325 2.06927 R8 2.10659 -0.00037 -0.00195 0.00005 -0.00189 2.10470 R9 2.80413 -0.00385 0.00114 0.00053 0.00167 2.80580 R10 2.29376 -0.00062 -0.00496 0.00993 0.00498 2.29873 R11 2.60831 0.00345 -0.00101 0.01403 0.01303 2.62134 R12 2.74160 0.00297 0.00042 0.00543 0.00585 2.74745 R13 2.06441 0.00130 0.00356 -0.00504 -0.00149 2.06292 R14 2.06076 0.00213 0.00376 -0.00298 0.00078 2.06154 R15 2.06838 0.00112 0.00035 0.00116 0.00150 2.06989 R16 2.62505 -0.00769 -0.00155 -0.00265 -0.00421 2.62084 R17 2.28210 0.00440 0.00225 -0.00104 0.00121 2.28331 R18 2.71343 0.00139 0.00143 -0.00268 -0.00125 2.71217 R19 2.06524 0.00056 0.00138 -0.00079 0.00058 2.06583 R20 2.06670 -0.00065 0.00221 -0.00614 -0.00393 2.06277 R21 2.07551 0.00109 0.00179 -0.00258 -0.00079 2.07472 A1 2.25704 -0.00252 -0.00080 0.00424 0.00344 2.26049 A2 2.06953 0.00162 0.00566 -0.01206 -0.00639 2.06313 A3 1.95656 0.00091 -0.00483 0.00774 0.00291 1.95947 A4 2.31518 -0.00372 -0.00093 0.00088 -0.00005 2.31513 A5 2.01839 0.00251 0.00458 -0.00581 -0.00123 2.01716 A6 1.94959 0.00120 -0.00365 0.00495 0.00130 1.95089 A7 2.24206 -0.00341 -0.00926 0.01283 0.00358 2.24564 A8 1.96997 0.00096 -0.00901 0.01023 0.00123 1.97120 A9 2.07108 0.00245 0.01819 -0.02297 -0.00478 2.06631 A10 2.12031 0.00532 0.00346 -0.00352 -0.00006 2.12024 A11 2.23178 -0.00937 0.00140 -0.00303 -0.00163 2.23014 A12 1.92807 0.00409 -0.00422 0.00695 0.00274 1.93081 A13 2.31067 -0.00212 0.00052 -0.00424 -0.00384 2.30683 A14 1.88633 -0.00232 -0.01383 0.02298 0.00903 1.89536 A15 2.08618 0.00444 0.01327 -0.01865 -0.00550 2.08068 A16 2.02445 0.00371 0.00581 -0.00077 0.00504 2.02949 A17 1.79871 -0.00101 -0.00390 0.00508 0.00117 1.79988 A18 1.89142 0.00110 0.00223 0.00238 0.00460 1.89602 A19 1.92569 0.00038 -0.00014 0.00348 0.00333 1.92902 A20 1.95487 -0.00002 -0.00001 -0.00216 -0.00217 1.95270 A21 1.95470 -0.00016 0.00141 -0.00640 -0.00500 1.94970 A22 1.93318 -0.00026 0.00021 -0.00151 -0.00131 1.93187 A23 2.16855 -0.01766 0.00072 0.00181 -0.00007 2.16848 A24 2.13639 0.01049 0.00696 0.00118 0.00553 2.14192 A25 1.96073 0.00858 -0.00118 0.01577 0.01198 1.97270 A26 2.15560 -0.01679 0.00555 -0.01964 -0.01410 2.14150 A27 1.92285 0.00046 -0.00135 0.00849 0.00715 1.93000 A28 1.93488 -0.00117 0.00135 -0.01039 -0.00903 1.92585 A29 1.78478 -0.00037 -0.00464 0.00669 0.00205 1.78683 A30 1.96757 -0.00106 -0.00881 0.01676 0.00797 1.97554 A31 1.92569 0.00083 0.00556 -0.00924 -0.00368 1.92200 A32 1.91974 0.00140 0.00853 -0.01378 -0.00526 1.91448 D1 -0.02223 -0.00008 0.01079 -0.02476 -0.01398 -0.03621 D2 3.10998 0.00018 0.01289 -0.02273 -0.00985 3.10013 D3 3.13197 -0.00020 0.00553 -0.01582 -0.01028 3.12169 D4 -0.01900 0.00006 0.00763 -0.01379 -0.00615 -0.02516 D5 -0.01551 -0.00020 -0.00018 0.00923 0.00902 -0.00650 D6 3.12888 -0.00016 0.00500 -0.02688 -0.02188 3.10700 D7 3.11413 -0.00008 0.00480 0.00064 0.00544 3.11957 D8 -0.02467 -0.00003 0.00999 -0.03547 -0.02545 -0.05012 D9 -0.05519 -0.00044 0.01338 -0.03564 -0.02230 -0.07749 D10 3.09919 -0.00027 0.01827 -0.04393 -0.02561 3.07358 D11 3.09551 -0.00070 0.01132 -0.03757 -0.02630 3.06920 D12 -0.03330 -0.00053 0.01621 -0.04586 -0.02961 -0.06291 D13 -0.05179 0.00075 0.00118 0.02491 0.02602 -0.02577 D14 -3.10156 -0.00010 -0.01001 0.01851 0.00848 -3.09308 D15 3.07637 0.00056 -0.00434 0.03384 0.02952 3.10589 D16 0.02660 -0.00029 -0.01552 0.02744 0.01198 0.03858 D17 -1.14108 0.00472 0.24195 -0.18132 0.06037 -1.08070 D18 2.21604 -0.00493 0.12672 -0.29724 -0.17020 2.04583 D19 2.08408 0.00380 0.23156 -0.18675 0.04449 2.12857 D20 -0.84199 -0.00585 0.11632 -0.30267 -0.18609 -1.02808 D21 3.07292 0.00103 0.00998 0.05163 0.06165 3.13457 D22 -0.06630 0.00108 0.01448 0.02097 0.03542 -0.03088 D23 2.91876 -0.00015 -0.00308 0.00441 0.00133 2.92009 D24 -1.29032 -0.00019 -0.00408 0.00559 0.00151 -1.28881 D25 0.82900 0.00042 -0.00249 0.00739 0.00492 0.83392 D26 -0.05984 -0.00256 -0.08330 0.09930 0.01540 -0.04444 D27 2.88529 0.00684 0.02148 0.20355 0.22563 3.11092 D28 -0.99060 0.00096 -0.02224 0.04403 0.02181 -0.96879 D29 1.19961 -0.00092 -0.03358 0.06436 0.03076 1.23037 D30 -3.03789 -0.00001 -0.02562 0.04746 0.02184 -3.01605 Item Value Threshold Converged? Maximum Force 0.017659 0.000450 NO RMS Force 0.003961 0.000300 NO Maximum Displacement 0.211718 0.001800 NO RMS Displacement 0.071388 0.001200 NO Predicted change in Energy=-2.500438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114794 1.808967 -0.704014 2 6 0 1.215672 1.690823 -0.853089 3 6 0 2.302409 2.663797 -0.835205 4 6 0 2.230160 3.993766 -0.736102 5 6 0 -0.918408 2.999729 -0.426386 6 1 0 -0.731459 0.896722 -0.780808 7 1 0 1.588387 0.661821 -1.019577 8 1 0 3.290870 2.201353 -0.925430 9 8 0 -0.617940 4.165831 -0.254206 10 8 0 -2.256542 2.634931 -0.403810 11 6 0 -3.209250 3.698629 -0.130519 12 1 0 -4.167906 3.245531 -0.390106 13 1 0 -3.153344 3.952957 0.928868 14 1 0 -2.994312 4.575428 -0.750833 15 1 0 1.250490 4.520147 -0.675865 16 6 0 3.347352 4.970897 -0.776496 17 8 0 4.383396 5.010326 0.144657 18 8 0 3.449028 5.811509 -1.638451 19 6 0 4.449493 4.128898 1.275396 20 1 0 3.538531 4.204093 1.875023 21 1 0 4.667030 3.109910 0.950018 22 1 0 5.304680 4.528803 1.835847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343995 0.000000 3 C 2.567258 1.458765 0.000000 4 C 3.205181 2.519210 1.335612 0.000000 5 C 1.463143 2.539608 3.263992 3.316250 0.000000 6 H 1.103795 2.104077 3.511391 4.285425 2.140841 7 H 2.077583 1.107014 2.133478 3.405010 3.478751 8 H 3.435336 2.138298 1.095011 2.091338 4.313289 9 O 2.451589 3.137907 3.334982 2.893701 1.216438 10 O 2.315043 3.626219 4.579407 4.699718 1.387152 11 C 3.670882 4.912568 5.652065 5.480969 2.413287 12 H 4.311609 5.622667 6.511644 6.450955 3.258984 13 H 4.061500 5.232679 5.877000 5.635238 2.782139 14 H 3.993385 5.104446 5.631759 5.256773 2.626304 15 H 3.035669 2.835083 2.139617 1.113759 2.660457 16 C 4.689297 3.912648 2.533390 1.484767 4.712196 17 O 5.585933 4.695644 3.285853 2.538809 5.698922 18 O 5.440068 4.752339 3.445001 2.367290 5.333827 19 C 5.489340 4.575178 3.348302 2.998303 5.743296 20 H 5.072952 4.376620 3.353482 2.928147 5.158612 21 H 5.224377 4.144499 2.996242 3.092335 5.753585 22 H 6.574123 5.657252 4.430169 4.043991 6.795777 6 7 8 9 10 6 H 0.000000 7 H 2.343902 0.000000 8 H 4.231088 2.297274 0.000000 9 O 3.313196 4.210909 4.425890 0.000000 10 O 2.342941 4.365297 5.588725 2.247455 0.000000 11 C 3.796446 5.747169 6.717535 2.635994 1.453889 12 H 4.180756 6.340876 7.550511 3.669834 2.006573 13 H 4.257827 6.091965 6.930687 2.805932 2.077854 14 H 4.319059 6.032386 6.720880 2.462022 2.104818 15 H 4.131385 3.888315 3.098748 1.947914 3.990906 16 C 5.765034 4.660599 2.774121 4.079762 6.082702 17 O 6.628722 5.298774 3.198285 5.087791 7.073336 18 O 6.509006 5.510379 3.683293 4.600502 6.645940 19 C 6.443384 5.047123 3.146660 5.293385 7.072664 20 H 6.018717 4.972873 3.451788 4.670260 6.421699 21 H 6.085856 4.398919 2.497318 5.522321 7.070665 22 H 7.514910 6.076004 4.134865 6.291065 8.110172 11 12 13 14 15 11 C 0.000000 12 H 1.091652 0.000000 13 H 1.090921 1.808170 0.000000 14 H 1.095337 1.809992 1.798376 0.000000 15 H 4.567447 5.573627 4.721295 4.245824 0.000000 16 C 6.710066 7.720446 6.797317 6.354035 2.147122 17 O 7.710028 8.747870 7.650847 7.444569 3.275458 18 O 7.146383 8.133898 7.323706 6.620604 2.725391 19 C 7.798594 8.821213 7.612764 7.727563 3.767508 20 H 7.057637 8.089426 6.763096 7.050606 3.441228 21 H 7.971821 8.937025 7.865712 7.983533 4.037946 22 H 8.777402 9.814863 8.525983 8.692891 4.769196 16 17 18 19 20 16 C 0.000000 17 O 1.386890 0.000000 18 O 1.208277 2.166659 0.000000 19 C 2.476679 1.435220 3.510358 0.000000 20 H 2.766783 2.087576 3.864750 1.093188 0.000000 21 H 2.861061 2.083419 3.934760 1.091572 1.823837 22 H 3.294073 1.985134 4.142406 1.097895 1.796177 21 22 21 H 0.000000 22 H 1.790125 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727436 1.425063 0.303698 2 6 0 -0.483296 1.886153 0.517786 3 6 0 0.823557 1.238003 0.523380 4 6 0 1.112607 -0.058482 0.383964 5 6 0 -2.173161 0.075573 -0.044143 6 1 0 -2.567606 2.137163 0.377116 7 1 0 -0.405201 2.969810 0.730080 8 1 0 1.648666 1.942305 0.672385 9 8 0 -1.566175 -0.961255 -0.234607 10 8 0 -3.558299 0.072711 -0.118804 11 6 0 -4.181673 -1.194117 -0.465712 12 1 0 -5.235500 -1.022280 -0.238498 13 1 0 -4.020300 -1.382665 -1.528029 14 1 0 -3.763930 -2.006084 0.139238 15 1 0 0.311902 -0.823221 0.263528 16 6 0 2.447716 -0.704842 0.449053 17 8 0 3.490446 -0.431651 -0.423612 18 8 0 2.737683 -1.521504 1.291024 19 6 0 3.361218 0.479420 -1.525023 20 1 0 2.526472 0.188747 -2.168272 21 1 0 3.286598 1.506000 -1.161577 22 1 0 4.312472 0.343180 -2.055992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8056555 0.3938745 0.3636543 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 402.1962902956 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015239 -0.001171 0.001585 Ang= -1.76 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) = -0.209502927202 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9946 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 0.003981608 -0.004192330 0.000999476 2 6 -0.005327921 -0.000993658 -0.000367085 3 6 0.007071122 0.005377363 0.001587123 4 6 -0.006621247 0.001994340 0.007500650 5 6 -0.004364400 0.011929468 -0.001940852 6 1 -0.000648610 -0.000011795 0.000126136 7 1 0.000386239 0.000167385 -0.001006675 8 1 0.003051378 -0.002394944 -0.000327269 9 8 0.001393323 -0.005358323 0.000626770 10 8 0.002857335 -0.001754133 0.000237541 11 6 0.001067102 0.000303438 -0.000469546 12 1 -0.000907690 -0.001511138 -0.000656232 13 1 0.000156860 0.000552464 0.001662655 14 1 0.000521322 0.000154368 -0.000352176 15 1 0.000091520 -0.000209813 0.000915974 16 6 0.004231184 -0.004361601 -0.005907948 17 8 -0.003100171 0.001325058 -0.003451519 18 8 0.000412555 0.002465585 -0.000617485 19 6 -0.002837135 -0.002470740 0.001833925 20 1 -0.000754904 -0.001496502 -0.000393793 21 1 -0.001762234 -0.000779708 -0.000504311 22 1 0.001102764 0.001265215 0.000504639 ------------------------------------------------------------------- Cartesian Forces: Max 0.011929468 RMS 0.003046007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015882925 RMS 0.003547189 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.01D-03 DEPred=-2.50D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.1395D+00 1.1021D+00 Trust test= 8.02D-01 RLast= 3.67D-01 DXMaxT set to 1.87D+00 ITU= 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.01209 0.01295 0.01366 0.01736 Eigenvalues --- 0.01762 0.01887 0.02119 0.02174 0.02432 Eigenvalues --- 0.02521 0.02539 0.02870 0.03033 0.04993 Eigenvalues --- 0.09775 0.10391 0.10977 0.11035 0.12498 Eigenvalues --- 0.15890 0.15988 0.16000 0.16003 0.16008 Eigenvalues --- 0.16023 0.16070 0.16172 0.16289 0.19855 Eigenvalues --- 0.21983 0.22453 0.22854 0.24801 0.24905 Eigenvalues --- 0.25052 0.26301 0.29123 0.33585 0.33722 Eigenvalues --- 0.33766 0.36303 0.36593 0.37221 0.37228 Eigenvalues --- 0.37231 0.37289 0.37304 0.40100 0.40951 Eigenvalues --- 0.41432 0.42495 0.44689 0.45400 0.54685 Eigenvalues --- 0.60448 0.85228 0.94415 1.81253 3.32267 RFO step: Lambda=-1.41457008D-03 EMin= 1.60221580D-03 Quartic linear search produced a step of -0.09852. Iteration 1 RMS(Cart)= 0.12654288 RMS(Int)= 0.00307880 Iteration 2 RMS(Cart)= 0.00589316 RMS(Int)= 0.00017906 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00017892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53978 -0.00398 -0.00069 -0.00139 -0.00207 2.53771 R2 2.76494 0.00295 0.00098 0.00663 0.00761 2.77254 R3 2.08587 0.00036 -0.00007 0.00122 0.00115 2.08702 R4 2.75667 0.00115 0.00074 0.00333 0.00407 2.76074 R5 2.09195 0.00013 -0.00006 0.00033 0.00027 2.09223 R6 2.52394 -0.00177 -0.00026 -0.00102 -0.00127 2.52267 R7 2.06927 0.00379 0.00032 0.00647 0.00679 2.07606 R8 2.10470 -0.00013 0.00019 -0.00125 -0.00107 2.10363 R9 2.80580 -0.00447 -0.00016 -0.00031 -0.00047 2.80533 R10 2.29873 -0.00470 -0.00049 -0.00561 -0.00610 2.29264 R11 2.62134 -0.00296 -0.00128 -0.00312 -0.00440 2.61693 R12 2.74745 -0.00088 -0.00058 0.00046 -0.00011 2.74734 R13 2.06292 0.00158 0.00015 0.00525 0.00540 2.06832 R14 2.06154 0.00175 -0.00008 0.00673 0.00665 2.06819 R15 2.06989 0.00043 -0.00015 0.00223 0.00208 2.07197 R16 2.62084 -0.00689 0.00041 -0.00914 -0.00872 2.61212 R17 2.28331 0.00219 -0.00012 0.00379 0.00367 2.28698 R18 2.71217 0.00308 0.00012 0.00502 0.00515 2.71732 R19 2.06583 0.00031 -0.00006 0.00319 0.00313 2.06896 R20 2.06277 0.00053 0.00039 0.00251 0.00289 2.06566 R21 2.07472 0.00158 0.00008 0.00502 0.00510 2.07982 A1 2.26049 -0.00421 -0.00034 0.00338 0.00303 2.26352 A2 2.06313 0.00268 0.00063 0.00266 0.00328 2.06641 A3 1.95947 0.00153 -0.00029 -0.00593 -0.00623 1.95324 A4 2.31513 -0.00521 0.00000 0.00103 0.00102 2.31615 A5 2.01716 0.00310 0.00012 0.00400 0.00411 2.02127 A6 1.95089 0.00212 -0.00013 -0.00499 -0.00513 1.94576 A7 2.24564 -0.00537 -0.00035 -0.01640 -0.01680 2.22884 A8 1.97120 0.00178 -0.00012 -0.01292 -0.01309 1.95811 A9 2.06631 0.00359 0.00047 0.02918 0.02960 2.09590 A10 2.12024 0.00480 0.00001 0.00428 0.00426 2.12450 A11 2.23014 -0.00989 0.00016 0.00193 0.00206 2.23221 A12 1.93081 0.00508 -0.00027 -0.00526 -0.00556 1.92525 A13 2.30683 -0.00108 0.00038 0.00304 0.00273 2.30956 A14 1.89536 -0.00357 -0.00089 -0.01942 -0.02100 1.87436 A15 2.08068 0.00469 0.00054 0.01795 0.01779 2.09847 A16 2.02949 0.00039 -0.00050 0.00624 0.00575 2.03524 A17 1.79988 -0.00151 -0.00012 -0.01107 -0.01120 1.78868 A18 1.89602 0.00047 -0.00045 0.00556 0.00511 1.90113 A19 1.92902 -0.00058 -0.00033 -0.00222 -0.00255 1.92647 A20 1.95270 0.00059 0.00021 0.00314 0.00336 1.95605 A21 1.94970 0.00069 0.00049 0.00235 0.00282 1.95252 A22 1.93187 0.00022 0.00013 0.00153 0.00166 1.93353 A23 2.16848 -0.01588 0.00001 -0.01187 -0.01128 2.15720 A24 2.14192 0.00898 -0.00054 0.01105 0.01109 2.15300 A25 1.97270 0.00692 -0.00118 0.00084 0.00025 1.97295 A26 2.14150 -0.01326 0.00139 0.00000 0.00139 2.14289 A27 1.93000 0.00045 -0.00070 0.00526 0.00455 1.93455 A28 1.92585 -0.00074 0.00089 -0.00729 -0.00641 1.91944 A29 1.78683 -0.00032 -0.00020 -0.00629 -0.00649 1.78033 A30 1.97554 -0.00160 -0.00078 -0.00367 -0.00446 1.97108 A31 1.92200 0.00086 0.00036 0.00426 0.00463 1.92663 A32 1.91448 0.00152 0.00052 0.00768 0.00819 1.92267 D1 -0.03621 0.00028 0.00138 0.00701 0.00839 -0.02782 D2 3.10013 0.00050 0.00097 0.01733 0.01832 3.11845 D3 3.12169 0.00004 0.00101 -0.00202 -0.00103 3.12066 D4 -0.02516 0.00025 0.00061 0.00829 0.00890 -0.01626 D5 -0.00650 -0.00108 -0.00089 -0.04163 -0.04242 -0.04892 D6 3.10700 0.00075 0.00216 0.02783 0.02991 3.13691 D7 3.11957 -0.00084 -0.00054 -0.03296 -0.03342 3.08614 D8 -0.05012 0.00100 0.00251 0.03649 0.03891 -0.01121 D9 -0.07749 -0.00060 0.00220 -0.02768 -0.02538 -0.10288 D10 3.07358 -0.00009 0.00252 -0.00954 -0.00714 3.06644 D11 3.06920 -0.00082 0.00259 -0.03772 -0.03501 3.03419 D12 -0.06291 -0.00030 0.00292 -0.01958 -0.01677 -0.07967 D13 -0.02577 0.00041 -0.00256 0.02537 0.02292 -0.00285 D14 -3.09308 0.00035 -0.00084 0.00782 0.00706 -3.08602 D15 3.10589 -0.00014 -0.00291 0.00617 0.00318 3.10907 D16 0.03858 -0.00020 -0.00118 -0.01138 -0.01268 0.02590 D17 -1.08070 -0.00146 -0.00595 -0.13198 -0.13797 -1.21867 D18 2.04583 0.00046 0.01677 -0.13059 -0.11382 1.93201 D19 2.12857 -0.00158 -0.00438 -0.14828 -0.15266 1.97591 D20 -1.02808 0.00034 0.01833 -0.14689 -0.12852 -1.15660 D21 3.13457 -0.00057 -0.00607 0.01310 0.00686 3.14143 D22 -0.03088 0.00091 -0.00349 0.07190 0.06857 0.03769 D23 2.92009 -0.00014 -0.00013 -0.00252 -0.00263 2.91747 D24 -1.28881 -0.00003 -0.00015 -0.00209 -0.00224 -1.29105 D25 0.83392 0.00018 -0.00048 0.00202 0.00152 0.83544 D26 -0.04444 0.00065 -0.00152 0.02500 0.02345 -0.02099 D27 3.11092 -0.00114 -0.02223 0.02364 0.00144 3.11236 D28 -0.96879 0.00115 -0.00215 0.01968 0.01752 -0.95127 D29 1.23037 -0.00114 -0.00303 0.01342 0.01038 1.24075 D30 -3.01605 0.00012 -0.00215 0.01580 0.01366 -3.00238 Item Value Threshold Converged? Maximum Force 0.015883 0.000450 NO RMS Force 0.003547 0.000300 NO Maximum Displacement 0.347150 0.001800 NO RMS Displacement 0.127516 0.001200 NO Predicted change in Energy=-8.021900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108767 1.818931 -0.764396 2 6 0 1.213221 1.669765 -0.947345 3 6 0 2.329764 2.611505 -0.920112 4 6 0 2.274728 3.939729 -0.798244 5 6 0 -0.879132 3.023474 -0.435468 6 1 0 -0.755873 0.929037 -0.859522 7 1 0 1.556190 0.640491 -1.168184 8 1 0 3.299161 2.109437 -1.043104 9 8 0 -0.547450 4.166768 -0.201490 10 8 0 -2.211896 2.654867 -0.360616 11 6 0 -3.161948 3.708152 -0.041848 12 1 0 -4.122895 3.237875 -0.272866 13 1 0 -3.071285 3.958656 1.019672 14 1 0 -2.978112 4.590098 -0.666793 15 1 0 1.305634 4.479158 -0.702980 16 6 0 3.400969 4.906187 -0.834708 17 8 0 4.351371 5.011245 0.163481 18 8 0 3.575706 5.690599 -1.739582 19 6 0 4.323460 4.203913 1.353068 20 1 0 3.358595 4.294184 1.862547 21 1 0 4.581129 3.170063 1.108867 22 1 0 5.120976 4.660733 1.958535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342897 0.000000 3 C 2.568823 1.460919 0.000000 4 C 3.190608 2.510332 1.334939 0.000000 5 C 1.467167 2.544108 3.271332 3.304234 0.000000 6 H 1.104404 2.105641 3.515043 4.272303 2.140486 7 H 2.079386 1.107159 2.131865 3.396781 3.485150 8 H 3.431624 2.133923 1.098603 2.111726 4.320048 9 O 2.453904 3.145042 3.348675 2.893501 1.213211 10 O 2.298908 3.611939 4.576198 4.687449 1.384822 11 C 3.662396 4.910911 5.668587 5.493925 2.415568 12 H 4.285816 5.602501 6.515218 6.457414 3.254904 13 H 4.066674 5.240722 5.894820 5.646683 2.792406 14 H 3.990242 5.116085 5.670322 5.294581 2.629361 15 H 3.013488 2.821515 2.141055 1.113195 2.638898 16 C 4.674862 3.908114 2.533839 1.484517 4.692896 17 O 5.562791 4.716715 3.319611 2.526955 5.627444 18 O 5.432875 4.730336 3.421216 2.375753 5.353490 19 C 5.460442 4.624651 3.417299 2.982488 5.626657 20 H 5.005028 4.402919 3.410732 2.894860 4.985369 21 H 5.227791 4.221577 3.081784 3.090137 5.676347 22 H 6.545258 5.714943 4.502978 4.027506 6.664320 6 7 8 9 10 6 H 0.000000 7 H 2.350355 0.000000 8 H 4.227334 2.282848 0.000000 9 O 3.310491 4.218344 4.442673 0.000000 10 O 2.312444 4.348373 5.579877 2.254228 0.000000 11 C 3.765803 5.739338 6.730849 2.659213 1.453830 12 H 4.124528 6.308724 7.546757 3.694826 1.999879 13 H 4.251011 6.100037 6.946743 2.811457 2.084133 14 H 4.287057 6.034127 6.760136 2.510743 2.103794 15 H 4.108245 3.874862 3.115351 1.944993 3.977218 16 C 5.753058 4.659461 2.806350 4.066660 6.066091 17 O 6.617771 5.356290 3.314133 4.984455 6.993115 18 O 6.496888 5.468868 3.658726 4.657059 6.679337 19 C 6.435837 5.168410 3.343300 5.113101 6.931604 20 H 5.971828 5.077742 3.635858 4.419692 6.217731 21 H 6.113947 4.553455 2.720175 5.386352 6.969218 22 H 7.510283 6.216623 4.340271 6.086113 7.948143 11 12 13 14 15 11 C 0.000000 12 H 1.094508 0.000000 13 H 1.094440 1.815506 0.000000 14 H 1.096439 1.814996 1.803209 0.000000 15 H 4.581575 5.585222 4.732427 4.285335 0.000000 16 C 6.718318 7.727060 6.799016 6.389115 2.142461 17 O 7.628248 8.668818 7.545649 7.388372 3.210979 18 O 7.225536 8.211916 7.402405 6.731606 2.774051 19 C 7.630394 8.655507 7.406319 7.585640 3.662017 20 H 6.818184 7.851653 6.493564 6.829274 3.291017 21 H 7.846588 8.813275 7.693457 7.893770 3.965526 22 H 8.574134 9.615239 8.275719 8.514257 4.655477 16 17 18 19 20 16 C 0.000000 17 O 1.382273 0.000000 18 O 1.210220 2.164446 0.000000 19 C 2.475993 1.437943 3.511959 0.000000 20 H 2.766139 2.094423 3.869424 1.094844 0.000000 21 H 2.860837 2.082425 3.934163 1.093102 1.823807 22 H 3.289510 1.984281 4.138182 1.100594 1.802653 21 22 21 H 0.000000 22 H 1.798740 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736740 1.431389 0.187222 2 6 0 -0.508380 1.947917 0.353660 3 6 0 0.820407 1.343964 0.415705 4 6 0 1.127216 0.044775 0.421819 5 6 0 -2.146814 0.038604 -0.023891 6 1 0 -2.601257 2.118570 0.197244 7 1 0 -0.460090 3.047410 0.474429 8 1 0 1.615948 2.098069 0.488986 9 8 0 -1.514508 -0.989400 -0.147501 10 8 0 -3.527318 0.025447 -0.132368 11 6 0 -4.151299 -1.269894 -0.347686 12 1 0 -5.208689 -1.056975 -0.161838 13 1 0 -3.970301 -1.583847 -1.380387 14 1 0 -3.752928 -2.007739 0.358758 15 1 0 0.341312 -0.742490 0.379721 16 6 0 2.470397 -0.574353 0.549628 17 8 0 3.438617 -0.511116 -0.434867 18 8 0 2.826843 -1.195245 1.525370 19 6 0 3.224480 0.144982 -1.696358 20 1 0 2.332307 -0.249002 -2.193838 21 1 0 3.188822 1.228015 -1.552686 22 1 0 4.130199 -0.133803 -2.256053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7590682 0.3956964 0.3710829 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 402.4358503920 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997515 0.070210 -0.004539 -0.003625 Ang= 8.08 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) = -0.210424737596 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9946 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 0.003106604 -0.002467540 -0.001523592 2 6 -0.004209051 -0.001004591 -0.000731388 3 6 0.005575884 0.003280747 0.000111036 4 6 -0.004502487 0.002584998 0.007987008 5 6 -0.001492867 0.003224159 0.004665842 6 1 -0.000100485 -0.000082691 0.000234696 7 1 -0.000077085 -0.000018392 -0.000292190 8 1 0.001886876 0.000915488 0.000523869 9 8 0.000343721 -0.001280967 -0.001772641 10 8 0.001090922 0.001080846 -0.001324614 11 6 0.000515523 -0.000059590 -0.000231536 12 1 -0.000378833 -0.000141784 0.000053534 13 1 0.000229839 -0.000114830 -0.000260700 14 1 0.000130442 -0.000413553 0.000351762 15 1 -0.000129770 -0.000527051 0.000487996 16 6 0.003457433 -0.002509978 -0.007867252 17 8 -0.001050132 0.000611323 -0.000861608 18 8 -0.000404522 -0.000159286 0.000516586 19 6 -0.002493061 -0.001909751 0.001049061 20 1 0.000240599 -0.001124073 -0.000971009 21 1 -0.001603528 -0.000097152 -0.000172269 22 1 -0.000136019 0.000213668 0.000027408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987008 RMS 0.002196318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015431309 RMS 0.003272225 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -9.22D-04 DEPred=-8.02D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 3.1395D+00 8.9921D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 1.87D+00 ITU= 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.01215 0.01295 0.01341 0.01746 Eigenvalues --- 0.01769 0.01850 0.02152 0.02409 0.02480 Eigenvalues --- 0.02531 0.02774 0.03010 0.03181 0.05157 Eigenvalues --- 0.09597 0.10395 0.11021 0.11050 0.13096 Eigenvalues --- 0.15815 0.15940 0.16000 0.16006 0.16024 Eigenvalues --- 0.16043 0.16095 0.16180 0.16299 0.19749 Eigenvalues --- 0.21960 0.22507 0.22880 0.24862 0.24901 Eigenvalues --- 0.25102 0.26357 0.29048 0.33613 0.33726 Eigenvalues --- 0.33815 0.36179 0.36508 0.37223 0.37229 Eigenvalues --- 0.37234 0.37295 0.37401 0.40095 0.40958 Eigenvalues --- 0.41044 0.43250 0.44730 0.45513 0.54850 Eigenvalues --- 0.60834 0.84862 0.94728 1.80487 2.65055 RFO step: Lambda=-1.22559243D-03 EMin= 1.12796867D-03 Quartic linear search produced a step of 0.35258. Iteration 1 RMS(Cart)= 0.17559792 RMS(Int)= 0.01884998 Iteration 2 RMS(Cart)= 0.06805827 RMS(Int)= 0.00088439 Iteration 3 RMS(Cart)= 0.00168246 RMS(Int)= 0.00011437 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00011437 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53771 -0.00339 -0.00073 -0.00094 -0.00167 2.53604 R2 2.77254 0.00199 0.00268 -0.00065 0.00203 2.77457 R3 2.08702 0.00011 0.00041 0.00105 0.00146 2.08848 R4 2.76074 0.00148 0.00144 0.00178 0.00322 2.76396 R5 2.09223 0.00005 0.00010 0.00026 0.00035 2.09258 R6 2.52267 -0.00261 -0.00045 -0.00212 -0.00257 2.52010 R7 2.07606 0.00119 0.00239 0.00002 0.00242 2.07848 R8 2.10363 -0.00010 -0.00038 -0.00144 -0.00181 2.10182 R9 2.80533 -0.00454 -0.00017 -0.00174 -0.00191 2.80342 R10 2.29264 -0.00146 -0.00215 -0.00147 -0.00362 2.28902 R11 2.61693 -0.00170 -0.00155 -0.00218 -0.00374 2.61320 R12 2.74734 -0.00087 -0.00004 -0.00214 -0.00218 2.74516 R13 2.06832 0.00038 0.00190 0.00152 0.00342 2.07174 R14 2.06819 -0.00026 0.00234 0.00125 0.00359 2.07178 R15 2.07197 -0.00051 0.00073 -0.00023 0.00050 2.07247 R16 2.61212 -0.00431 -0.00308 -0.00552 -0.00859 2.60352 R17 2.28698 -0.00055 0.00129 -0.00051 0.00078 2.28776 R18 2.71732 0.00166 0.00181 0.00453 0.00635 2.72367 R19 2.06896 -0.00076 0.00110 0.00045 0.00155 2.07051 R20 2.06566 -0.00025 0.00102 0.00059 0.00161 2.06727 R21 2.07982 0.00001 0.00180 0.00147 0.00327 2.08309 A1 2.26352 -0.00403 0.00107 0.00169 0.00275 2.26627 A2 2.06641 0.00210 0.00116 -0.00258 -0.00143 2.06498 A3 1.95324 0.00193 -0.00220 0.00086 -0.00134 1.95190 A4 2.31615 -0.00451 0.00036 -0.00003 0.00032 2.31647 A5 2.02127 0.00219 0.00145 -0.00105 0.00040 2.02166 A6 1.94576 0.00232 -0.00181 0.00109 -0.00072 1.94504 A7 2.22884 -0.00234 -0.00592 -0.00655 -0.01251 2.21633 A8 1.95811 0.00296 -0.00461 -0.00019 -0.00484 1.95327 A9 2.09590 -0.00061 0.01044 0.00662 0.01701 2.11291 A10 2.12450 0.00476 0.00150 0.00207 0.00354 2.12804 A11 2.23221 -0.01062 0.00073 -0.00240 -0.00171 2.23050 A12 1.92525 0.00585 -0.00196 0.00067 -0.00133 1.92393 A13 2.30956 -0.00114 0.00096 0.00304 0.00342 2.31298 A14 1.87436 0.00027 -0.00740 -0.00055 -0.00853 1.86582 A15 2.09847 0.00093 0.00627 0.00021 0.00590 2.10437 A16 2.03524 -0.00033 0.00203 -0.00202 0.00001 2.03525 A17 1.78868 0.00029 -0.00395 -0.00179 -0.00574 1.78294 A18 1.90113 -0.00041 0.00180 -0.00053 0.00127 1.90240 A19 1.92647 -0.00020 -0.00090 -0.00139 -0.00230 1.92417 A20 1.95605 0.00008 0.00118 0.00180 0.00299 1.95904 A21 1.95252 0.00021 0.00099 0.00151 0.00248 1.95500 A22 1.93353 0.00001 0.00059 0.00015 0.00074 1.93427 A23 2.15720 -0.01543 -0.00398 -0.01323 -0.01723 2.13997 A24 2.15300 0.00755 0.00391 0.00564 0.00952 2.16252 A25 1.97295 0.00788 0.00009 0.00760 0.00766 1.98061 A26 2.14289 -0.01417 0.00049 -0.00747 -0.00698 2.13591 A27 1.93455 -0.00031 0.00161 0.00410 0.00571 1.94026 A28 1.91944 -0.00031 -0.00226 -0.00783 -0.01009 1.90935 A29 1.78033 0.00053 -0.00229 0.00049 -0.00181 1.77852 A30 1.97108 -0.00132 -0.00157 0.00107 -0.00050 1.97058 A31 1.92663 0.00060 0.00163 -0.00031 0.00132 1.92795 A32 1.92267 0.00101 0.00289 0.00239 0.00526 1.92793 D1 -0.02782 -0.00006 0.00296 -0.00629 -0.00333 -0.03115 D2 3.11845 -0.00024 0.00646 -0.00962 -0.00316 3.11529 D3 3.12066 0.00012 -0.00036 0.00022 -0.00015 3.12051 D4 -0.01626 -0.00007 0.00314 -0.00312 0.00002 -0.01624 D5 -0.04892 0.00084 -0.01496 0.02978 0.01485 -0.03407 D6 3.13691 -0.00093 0.01055 -0.04497 -0.03445 3.10246 D7 3.08614 0.00068 -0.01178 0.02360 0.01184 3.09798 D8 -0.01121 -0.00109 0.01372 -0.05115 -0.03746 -0.04867 D9 -0.10288 -0.00066 -0.00895 -0.05825 -0.06712 -0.17000 D10 3.06644 -0.00060 -0.00252 -0.05281 -0.05541 3.01103 D11 3.03419 -0.00048 -0.01234 -0.05503 -0.06729 2.96691 D12 -0.07967 -0.00042 -0.00591 -0.04958 -0.05557 -0.13524 D13 -0.00285 0.00000 0.00808 0.01939 0.02756 0.02471 D14 -3.08602 0.00008 0.00249 0.01132 0.01387 -3.07215 D15 3.10907 -0.00002 0.00112 0.01344 0.01451 3.12358 D16 0.02590 0.00007 -0.00447 0.00538 0.00082 0.02672 D17 -1.21867 -0.00094 -0.04864 -0.22397 -0.27264 -1.49131 D18 1.93201 0.00008 -0.04013 -0.22626 -0.26640 1.66561 D19 1.97591 -0.00090 -0.05383 -0.23134 -0.28516 1.69074 D20 -1.15660 0.00012 -0.04531 -0.23363 -0.27892 -1.43552 D21 3.14143 0.00046 0.00242 0.04902 0.05138 -3.09037 D22 0.03769 -0.00099 0.02418 -0.01503 0.00920 0.04689 D23 2.91747 0.00014 -0.00093 0.00562 0.00471 2.92218 D24 -1.29105 0.00020 -0.00079 0.00654 0.00574 -1.28531 D25 0.83544 -0.00017 0.00054 0.00550 0.00602 0.84146 D26 -0.02099 0.00030 0.00827 0.04845 0.05669 0.03570 D27 3.11236 -0.00061 0.00051 0.05053 0.05106 -3.11976 D28 -0.95127 0.00096 0.00618 0.03752 0.04370 -0.90757 D29 1.24075 -0.00119 0.00366 0.03615 0.03980 1.28055 D30 -3.00238 0.00011 0.00482 0.03582 0.04065 -2.96173 Item Value Threshold Converged? Maximum Force 0.015431 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.744141 0.001800 NO RMS Displacement 0.239591 0.001200 NO Predicted change in Energy=-8.149921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096679 1.812444 -0.853285 2 6 0 1.205334 1.633693 -1.124971 3 6 0 2.361911 2.527446 -1.072057 4 6 0 2.347379 3.848448 -0.889908 5 6 0 -0.800501 3.004207 -0.363319 6 1 0 -0.784031 0.958940 -0.996435 7 1 0 1.492916 0.619066 -1.462678 8 1 0 3.305285 1.988585 -1.243565 9 8 0 -0.417696 4.109384 -0.048223 10 8 0 -2.143100 2.679616 -0.297520 11 6 0 -3.050141 3.740718 0.104493 12 1 0 -4.028999 3.314249 -0.144260 13 1 0 -2.936371 3.919050 1.180233 14 1 0 -2.842589 4.653941 -0.466217 15 1 0 1.400413 4.410088 -0.732163 16 6 0 3.499875 4.782250 -0.913498 17 8 0 4.282434 5.023994 0.194332 18 8 0 3.837074 5.414227 -1.889476 19 6 0 4.067277 4.354298 1.452332 20 1 0 3.023387 4.441507 1.773529 21 1 0 4.403173 3.316183 1.373407 22 1 0 4.727193 4.922529 2.128161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342014 0.000000 3 C 2.569777 1.462623 0.000000 4 C 3.181206 2.502931 1.333580 0.000000 5 C 1.468240 2.545937 3.275738 3.301392 0.000000 6 H 1.105177 2.104611 3.516089 4.262199 2.141080 7 H 2.079019 1.107347 2.132992 3.389260 3.486724 8 H 3.428805 2.133028 1.099882 2.121732 4.320162 9 O 2.455018 3.150025 3.358121 2.902096 1.211298 10 O 2.291005 3.604253 4.573641 4.677766 1.382846 11 C 3.654931 4.905120 5.669797 5.489413 2.412919 12 H 4.268639 5.584291 6.505659 6.442015 3.250741 13 H 4.078828 5.262181 5.922935 5.675252 2.789522 14 H 3.970385 5.093284 5.654719 5.269165 2.627230 15 H 3.000618 2.810823 2.141108 1.112235 2.637531 16 C 4.664608 3.901673 2.530660 1.483506 4.685869 17 O 5.530659 4.764792 3.394834 2.510363 5.497886 18 O 5.433318 4.669364 3.343320 2.381175 5.444672 19 C 5.395871 4.715390 3.552211 2.949580 5.367924 20 H 4.852518 4.426108 3.492640 2.811156 4.610214 21 H 5.240997 4.393044 3.281638 3.103576 5.494703 22 H 6.467719 5.814018 4.644607 3.990727 6.359468 6 7 8 9 10 6 H 0.000000 7 H 2.348911 0.000000 8 H 4.224187 2.282165 0.000000 9 O 3.310379 4.222966 4.448283 0.000000 10 O 2.301364 4.338672 5.572919 2.254641 0.000000 11 C 3.753077 5.730628 6.728943 2.662518 1.452679 12 H 4.099207 6.284408 7.533763 3.699050 1.995711 13 H 4.258251 6.123190 6.968484 2.808746 2.085480 14 H 4.262843 6.005810 6.745721 2.520192 2.101358 15 H 4.092929 3.861872 3.123099 1.965634 3.967359 16 C 5.742511 4.654201 2.819818 4.068023 6.053401 17 O 6.603913 5.470876 3.498010 4.794431 6.857516 18 O 6.480874 5.354513 3.526333 4.816212 6.765716 19 C 6.407817 5.392270 3.666755 4.735677 6.665983 20 H 5.856399 5.237025 3.898608 3.907702 5.838329 21 H 6.170886 4.877234 3.133116 5.088317 6.786081 22 H 7.473067 6.471048 4.690243 5.645152 7.623354 11 12 13 14 15 11 C 0.000000 12 H 1.096320 0.000000 13 H 1.096340 1.820412 0.000000 14 H 1.096706 1.818242 1.805452 0.000000 15 H 4.577716 5.570010 4.765089 4.258317 0.000000 16 C 6.709978 7.709131 6.823055 6.359510 2.139889 17 O 7.444564 8.492220 7.369129 7.165140 3.088902 18 O 7.362763 8.326512 7.585396 6.871798 2.878365 19 C 7.269855 8.317482 7.022433 7.177526 3.447796 20 H 6.337549 7.394915 6.011961 6.282616 2.985552 21 H 7.572467 8.567662 7.366795 7.594398 3.827089 22 H 8.122736 9.188110 7.786897 8.006532 4.417183 16 17 18 19 20 16 C 0.000000 17 O 1.377725 0.000000 18 O 1.210633 2.166306 0.000000 19 C 2.470272 1.441302 3.513421 0.000000 20 H 2.750138 2.101988 3.876322 1.095664 0.000000 21 H 2.862732 2.078801 3.920288 1.093955 1.824900 22 H 3.282937 1.986907 4.144331 1.102325 1.805576 21 22 21 H 0.000000 22 H 1.804159 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749214 1.420578 -0.245983 2 6 0 -0.543853 2.010495 -0.256224 3 6 0 0.811858 1.501482 -0.050756 4 6 0 1.156168 0.289300 0.385710 5 6 0 -2.104388 0.009514 -0.049819 6 1 0 -2.642122 2.049587 -0.414744 7 1 0 -0.541637 3.100254 -0.452788 8 1 0 1.573908 2.265087 -0.265064 9 8 0 -1.436760 -0.986783 0.120204 10 8 0 -3.484882 -0.065489 -0.079350 11 6 0 -4.070838 -1.372643 0.162063 12 1 0 -5.127920 -1.126707 0.317013 13 1 0 -3.916430 -2.001859 -0.722361 14 1 0 -3.621114 -1.831912 1.050649 15 1 0 0.396896 -0.488073 0.622908 16 6 0 2.519083 -0.218845 0.677324 17 8 0 3.334245 -0.757569 -0.293972 18 8 0 3.018499 -0.217915 1.780144 19 6 0 2.941107 -0.829644 -1.678746 20 1 0 1.959125 -1.303403 -1.787111 21 1 0 2.982588 0.170194 -2.120719 22 1 0 3.728358 -1.472543 -2.105404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6883280 0.4046558 0.3802837 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 403.1622407137 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978992 0.203522 -0.011939 -0.003286 Ang= 23.53 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) = -0.211403241855 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9946 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 0.002751745 -0.002917635 0.000297438 2 6 -0.003041388 -0.000996165 -0.000569607 3 6 0.004046631 0.000976355 -0.000561761 4 6 -0.005320851 0.004624193 0.009031731 5 6 -0.000924961 0.000433306 -0.000918378 6 1 0.000028099 0.000168584 0.000136904 7 1 -0.000084089 0.000119538 -0.000483606 8 1 0.001684532 0.002341624 0.000951225 9 8 0.001513465 0.001051661 0.000402049 10 8 0.000205531 0.001149601 -0.000210662 11 6 -0.000371439 -0.000232925 0.000685683 12 1 0.000015966 0.000660906 0.000507089 13 1 -0.000115446 -0.000222063 -0.001240096 14 1 -0.000176120 -0.000530107 0.000535123 15 1 -0.000481835 -0.000937049 -0.000077051 16 6 0.004721427 -0.004321986 -0.009953191 17 8 0.000109029 0.000643771 0.001794187 18 8 -0.001036991 0.000137752 0.000873314 19 6 -0.002063029 -0.000692320 0.000538550 20 1 0.000892522 -0.001018042 -0.001056437 21 1 -0.001590483 0.000136699 -0.000116623 22 1 -0.000762316 -0.000575700 -0.000565880 ------------------------------------------------------------------- Cartesian Forces: Max 0.009953191 RMS 0.002315997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014340149 RMS 0.003188253 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.79D-04 DEPred=-8.15D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 3.1395D+00 1.7469D+00 Trust test= 1.20D+00 RLast= 5.82D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.01207 0.01290 0.01317 0.01585 Eigenvalues --- 0.01749 0.01914 0.02152 0.02441 0.02530 Eigenvalues --- 0.02579 0.02828 0.03005 0.04691 0.05187 Eigenvalues --- 0.09573 0.10406 0.11033 0.11067 0.13940 Eigenvalues --- 0.15854 0.15983 0.16001 0.16023 0.16029 Eigenvalues --- 0.16049 0.16114 0.16217 0.16461 0.20065 Eigenvalues --- 0.21969 0.22530 0.22904 0.24862 0.25040 Eigenvalues --- 0.25178 0.26406 0.29043 0.33618 0.33725 Eigenvalues --- 0.33887 0.35925 0.36740 0.37225 0.37229 Eigenvalues --- 0.37255 0.37306 0.37446 0.40199 0.40874 Eigenvalues --- 0.41559 0.43646 0.44734 0.45565 0.55007 Eigenvalues --- 0.60803 0.85518 0.94911 1.68645 1.89405 RFO step: Lambda=-3.10149186D-03 EMin= 6.36776635D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.28034061 RMS(Int)= 0.12390518 Iteration 2 RMS(Cart)= 0.17250810 RMS(Int)= 0.07813629 Iteration 3 RMS(Cart)= 0.16384478 RMS(Int)= 0.03442490 Iteration 4 RMS(Cart)= 0.12529117 RMS(Int)= 0.00349993 Iteration 5 RMS(Cart)= 0.00749430 RMS(Int)= 0.00014484 Iteration 6 RMS(Cart)= 0.00001395 RMS(Int)= 0.00014467 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 -0.00286 -0.00334 0.00331 -0.00002 2.53602 R2 2.77457 0.00173 0.00406 -0.00649 -0.00243 2.77214 R3 2.08848 -0.00017 0.00292 -0.00045 0.00247 2.09095 R4 2.76396 0.00099 0.00644 -0.00162 0.00482 2.76877 R5 2.09258 0.00002 0.00071 -0.00018 0.00053 2.09311 R6 2.52010 -0.00186 -0.00514 0.00085 -0.00429 2.51581 R7 2.07848 0.00015 0.00483 -0.00665 -0.00182 2.07666 R8 2.10182 -0.00007 -0.00363 -0.00246 -0.00608 2.09574 R9 2.80342 -0.00324 -0.00382 0.00581 0.00199 2.80541 R10 2.28902 0.00154 -0.00723 0.00797 0.00074 2.28976 R11 2.61320 0.00025 -0.00747 0.00927 0.00180 2.61500 R12 2.74516 0.00030 -0.00435 0.00259 -0.00176 2.74340 R13 2.07174 -0.00039 0.00685 -0.00395 0.00290 2.07464 R14 2.07178 -0.00126 0.00718 -0.00562 0.00156 2.07334 R15 2.07247 -0.00075 0.00101 -0.00262 -0.00161 2.07086 R16 2.60352 -0.00173 -0.01719 0.00665 -0.01054 2.59299 R17 2.28776 -0.00092 0.00156 -0.00218 -0.00062 2.28714 R18 2.72367 0.00048 0.01269 -0.00053 0.01217 2.73583 R19 2.07051 -0.00124 0.00310 -0.00321 -0.00011 2.07039 R20 2.06727 -0.00061 0.00322 -0.00233 0.00089 2.06817 R21 2.08309 -0.00110 0.00654 -0.00577 0.00077 2.08386 A1 2.26627 -0.00535 0.00551 -0.00494 0.00055 2.26682 A2 2.06498 0.00279 -0.00286 -0.00201 -0.00488 2.06010 A3 1.95190 0.00255 -0.00269 0.00693 0.00423 1.95613 A4 2.31647 -0.00569 0.00065 -0.00531 -0.00466 2.31181 A5 2.02166 0.00284 0.00079 -0.00020 0.00059 2.02225 A6 1.94504 0.00285 -0.00144 0.00552 0.00408 1.94912 A7 2.21633 -0.00154 -0.02503 0.00842 -0.01666 2.19966 A8 1.95327 0.00385 -0.00968 0.01446 0.00473 1.95800 A9 2.11291 -0.00230 0.03402 -0.02234 0.01162 2.12454 A10 2.12804 0.00423 0.00708 -0.00151 0.00544 2.13348 A11 2.23050 -0.01070 -0.00342 -0.00956 -0.01311 2.21739 A12 1.92393 0.00647 -0.00265 0.01105 0.00827 1.93220 A13 2.31298 -0.00228 0.00684 -0.00492 0.00122 2.31419 A14 1.86582 0.00214 -0.01707 0.02046 0.00269 1.86851 A15 2.10437 0.00014 0.01180 -0.01506 -0.00396 2.10041 A16 2.03525 0.00052 0.00001 0.00139 0.00140 2.03665 A17 1.78294 0.00118 -0.01148 0.01181 0.00032 1.78326 A18 1.90240 -0.00032 0.00254 -0.00043 0.00210 1.90450 A19 1.92417 0.00010 -0.00460 0.00295 -0.00165 1.92251 A20 1.95904 -0.00043 0.00597 -0.00567 0.00030 1.95934 A21 1.95500 -0.00021 0.00496 -0.00417 0.00077 1.95577 A22 1.93427 -0.00022 0.00148 -0.00313 -0.00165 1.93262 A23 2.13997 -0.01434 -0.03447 -0.01031 -0.04497 2.09500 A24 2.16252 0.00687 0.01903 0.00037 0.01922 2.18174 A25 1.98061 0.00745 0.01532 0.00965 0.02478 2.00539 A26 2.13591 -0.01351 -0.01395 -0.01282 -0.02677 2.10914 A27 1.94026 -0.00077 0.01141 -0.00103 0.01037 1.95063 A28 1.90935 0.00015 -0.02018 -0.00310 -0.02329 1.88606 A29 1.77852 0.00082 -0.00362 0.00725 0.00360 1.78212 A30 1.97058 -0.00125 -0.00100 0.00232 0.00134 1.97192 A31 1.92795 0.00056 0.00264 -0.00285 -0.00025 1.92770 A32 1.92793 0.00071 0.01052 -0.00226 0.00823 1.93616 D1 -0.03115 0.00010 -0.00666 0.00036 -0.00629 -0.03744 D2 3.11529 -0.00009 -0.00632 -0.00568 -0.01199 3.10330 D3 3.12051 0.00016 -0.00031 0.00267 0.00235 3.12285 D4 -0.01624 -0.00003 0.00004 -0.00338 -0.00335 -0.01959 D5 -0.03407 -0.00039 0.02970 -0.06007 -0.03037 -0.06444 D6 3.10246 0.00046 -0.06890 0.05620 -0.01268 3.08979 D7 3.09798 -0.00045 0.02367 -0.06229 -0.03864 3.05934 D8 -0.04867 0.00041 -0.07492 0.05398 -0.02094 -0.06962 D9 -0.17000 -0.00065 -0.13425 -0.06955 -0.20371 -0.37372 D10 3.01103 -0.00084 -0.11081 -0.08500 -0.19591 2.81513 D11 2.96691 -0.00046 -0.13458 -0.06372 -0.19820 2.76871 D12 -0.13524 -0.00065 -0.11114 -0.07916 -0.19039 -0.32564 D13 0.02471 -0.00046 0.05512 -0.00741 0.04781 0.07252 D14 -3.07215 -0.00028 0.02774 -0.00705 0.02076 -3.05139 D15 3.12358 -0.00013 0.02901 0.01014 0.03909 -3.12052 D16 0.02672 0.00005 0.00164 0.01050 0.01203 0.03875 D17 -1.49131 -0.00106 -0.54528 -0.19544 -0.74075 -2.23206 D18 1.66561 0.00031 -0.53280 -0.17132 -0.70412 0.96149 D19 1.69074 -0.00091 -0.57032 -0.19491 -0.76523 0.92552 D20 -1.43552 0.00046 -0.55784 -0.17079 -0.72859 -2.16411 D21 -3.09037 -0.00123 0.10276 -0.09456 0.00824 -3.08213 D22 0.04689 -0.00051 0.01840 0.00498 0.02335 0.07024 D23 2.92218 0.00022 0.00942 0.01019 0.01963 2.94181 D24 -1.28531 0.00020 0.01149 0.00956 0.02105 -1.26426 D25 0.84146 -0.00022 0.01205 0.00728 0.01931 0.86077 D26 0.03570 -0.00005 0.11338 0.01766 0.13100 0.16670 D27 -3.11976 -0.00128 0.10213 -0.00422 0.09795 -3.02181 D28 -0.90757 0.00081 0.08741 0.02910 0.11655 -0.79102 D29 1.28055 -0.00123 0.07960 0.02911 0.10867 1.38922 D30 -2.96173 0.00005 0.08131 0.02889 0.11018 -2.85155 Item Value Threshold Converged? Maximum Force 0.014340 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 2.149724 0.001800 NO RMS Displacement 0.699437 0.001200 NO Predicted change in Energy=-1.720191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092364 1.858540 -1.167380 2 6 0 1.158398 1.616523 -1.589274 3 6 0 2.428895 2.311824 -1.367635 4 6 0 2.572055 3.583994 -1.002286 5 6 0 -0.599153 2.913743 -0.283264 6 1 0 -0.895074 1.173379 -1.499822 7 1 0 1.287425 0.723383 -2.231528 8 1 0 3.295509 1.671727 -1.584160 9 8 0 -0.049499 3.795515 0.340077 10 8 0 -1.973079 2.762637 -0.216950 11 6 0 -2.702054 3.755912 0.550880 12 1 0 -3.743217 3.543378 0.275040 13 1 0 -2.513697 3.593355 1.619463 14 1 0 -2.394754 4.764395 0.251847 15 1 0 1.704475 4.231978 -0.762832 16 6 0 3.843163 4.340174 -0.874280 17 8 0 4.125411 5.017810 0.285004 18 8 0 4.669412 4.462579 -1.750156 19 6 0 3.303962 4.845060 1.464552 20 1 0 2.235612 4.879299 1.224125 21 1 0 3.602511 3.911930 1.952307 22 1 0 3.589609 5.717730 2.075183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342003 0.000000 3 C 2.569497 1.465172 0.000000 4 C 3.178612 2.492774 1.331312 0.000000 5 C 1.466953 2.545079 3.272192 3.320058 0.000000 6 H 1.106483 2.102647 3.516006 4.252010 2.143933 7 H 2.079617 1.107626 2.138319 3.368145 3.486055 8 H 3.418522 2.137831 1.098921 2.125730 4.289910 9 O 2.454819 3.151097 3.355600 2.952833 1.211691 10 O 2.292989 3.605967 4.572164 4.685042 1.383801 11 C 3.655533 4.905133 5.665044 5.500737 2.413967 12 H 4.271766 5.586973 6.504619 6.443281 3.254733 13 H 4.079085 5.261952 5.915597 5.721759 2.783473 14 H 3.969786 5.091533 5.648488 5.256937 2.633522 15 H 3.004247 2.796750 2.139523 1.109015 2.697115 16 C 4.661844 3.890688 2.521459 1.484557 4.702996 17 O 5.466264 4.887212 3.596073 2.475048 5.203031 18 O 5.458495 4.522515 3.129216 2.393769 5.684052 19 C 5.232724 4.934850 3.899270 2.865530 4.692457 20 H 4.501529 4.440868 3.653287 2.597675 3.764508 21 H 5.253661 4.877025 3.867780 3.146267 4.862934 22 H 6.242154 6.013229 4.980004 3.880600 5.565100 6 7 8 9 10 6 H 0.000000 7 H 2.345462 0.000000 8 H 4.220954 2.313189 0.000000 9 O 3.312977 4.223565 4.404797 0.000000 10 O 2.309457 4.341424 5.551340 2.253281 0.000000 11 C 3.760323 5.731838 6.698731 2.661213 1.451745 12 H 4.108400 6.288292 7.516873 3.702885 1.996247 13 H 4.266867 6.124981 6.906716 2.783877 2.086809 14 H 4.267643 6.004612 6.731613 2.539042 2.098718 15 H 4.081156 3.826386 3.124236 2.117388 3.997669 16 C 5.733304 4.631964 2.815042 4.113895 6.062126 17 O 6.570428 5.729677 3.921579 4.350507 6.521453 18 O 6.468772 5.064696 3.115127 5.204054 7.025896 19 C 6.316697 5.891998 4.400541 3.689403 5.917018 20 H 5.563715 5.487461 4.392991 2.679153 4.926463 21 H 6.296437 5.747253 4.197541 3.993747 6.092106 22 H 7.317387 6.985077 5.463279 4.466386 6.702980 11 12 13 14 15 11 C 0.000000 12 H 1.097852 0.000000 13 H 1.097165 1.822550 0.000000 14 H 1.095852 1.819278 1.804399 0.000000 15 H 4.622767 5.588265 4.886322 4.256374 0.000000 16 C 6.724010 7.714206 6.869218 6.352931 2.144320 17 O 6.948191 8.005583 6.920088 6.525172 2.752530 18 O 7.754525 8.701649 7.981663 7.348575 3.133503 19 C 6.171975 7.264438 5.952808 5.826880 2.809887 20 H 5.108405 6.199342 4.936181 4.732739 2.156184 21 H 6.460331 7.543790 6.133537 6.291697 3.328204 22 H 6.764410 7.857395 6.478502 6.328191 3.716922 16 17 18 19 20 16 C 0.000000 17 O 1.372150 0.000000 18 O 1.210302 2.178554 0.000000 19 C 2.452709 1.447741 3.513558 0.000000 20 H 2.697810 2.114823 3.865668 1.095605 0.000000 21 H 2.868954 2.067920 3.892265 1.094426 1.826052 22 H 3.265161 1.995422 4.168285 1.102731 1.805705 21 22 21 H 0.000000 22 H 1.810022 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722922 1.499337 -0.263768 2 6 0 -0.543690 2.122510 -0.412217 3 6 0 0.840364 1.643723 -0.368791 4 6 0 1.264579 0.526822 0.218546 5 6 0 -2.014781 0.078899 -0.042123 6 1 0 -2.644534 2.108457 -0.326296 7 1 0 -0.593890 3.211644 -0.607421 8 1 0 1.537340 2.345188 -0.848165 9 8 0 -1.309390 -0.904969 0.009069 10 8 0 -3.385418 -0.034865 0.110574 11 6 0 -3.899659 -1.356906 0.419326 12 1 0 -4.940632 -1.142039 0.694077 13 1 0 -3.827691 -1.988393 -0.474998 14 1 0 -3.336890 -1.796219 1.250702 15 1 0 0.567075 -0.196615 0.687633 16 6 0 2.670248 0.073495 0.368548 17 8 0 3.031713 -1.187734 -0.033246 18 8 0 3.557508 0.719771 0.878379 19 6 0 2.116745 -2.016645 -0.789350 20 1 0 1.107228 -1.999802 -0.363976 21 1 0 2.146077 -1.689448 -1.833309 22 1 0 2.565299 -3.017795 -0.677487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6123143 0.4564357 0.3750899 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 405.8884921405 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985512 0.165986 -0.029965 0.017816 Ang= 19.53 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) = -0.213731534557 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9945 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 0.002444191 -0.004095169 -0.001885401 2 6 -0.003039884 -0.000466547 -0.000167077 3 6 0.000974387 -0.002728534 -0.000772573 4 6 -0.007458866 0.010720741 0.008452343 5 6 -0.001195955 0.000734125 0.001815789 6 1 0.000042966 0.000785022 0.000528033 7 1 0.000443139 0.000616046 -0.000581895 8 1 0.002691594 0.001920354 0.001005162 9 8 0.003579297 0.001587150 -0.000792420 10 8 0.001001946 0.000905231 -0.001016991 11 6 -0.000739761 -0.000465980 0.001156384 12 1 0.000833039 0.000537215 0.000849967 13 1 -0.000362152 0.000082748 -0.001551397 14 1 -0.000341444 -0.000378286 0.000278570 15 1 -0.001341838 -0.002578622 -0.001778610 16 6 0.004127247 -0.008986052 -0.009488627 17 8 -0.000099044 0.001837828 0.003923876 18 8 0.000264470 0.000921140 0.000443854 19 6 0.000601294 0.001930428 0.000157659 20 1 -0.000227963 -0.001227522 0.000407870 21 1 -0.001779822 0.000087023 -0.000178935 22 1 -0.000416843 -0.001738338 -0.000805581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010720741 RMS 0.002922052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014211551 RMS 0.003531052 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.33D-03 DEPred=-1.72D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.55D+00 DXNew= 3.1395D+00 4.6434D+00 Trust test= 1.35D+00 RLast= 1.55D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.01182 0.01279 0.01302 0.01511 Eigenvalues --- 0.01768 0.01914 0.02172 0.02439 0.02540 Eigenvalues --- 0.02623 0.02872 0.03243 0.04695 0.05308 Eigenvalues --- 0.09593 0.10414 0.11012 0.11065 0.13947 Eigenvalues --- 0.15852 0.15998 0.16002 0.16024 0.16029 Eigenvalues --- 0.16109 0.16218 0.16321 0.16528 0.20082 Eigenvalues --- 0.21971 0.22517 0.23473 0.24874 0.25109 Eigenvalues --- 0.25385 0.26407 0.28969 0.33658 0.33753 Eigenvalues --- 0.33968 0.35737 0.36755 0.37226 0.37242 Eigenvalues --- 0.37283 0.37343 0.37492 0.40161 0.40804 Eigenvalues --- 0.41751 0.43167 0.44912 0.45670 0.55189 Eigenvalues --- 0.61134 0.85611 0.94862 1.37156 2.05126 RFO step: Lambda=-1.78301315D-03 EMin= 5.09858395D-04 Quartic linear search produced a step of 0.18774. Iteration 1 RMS(Cart)= 0.25781738 RMS(Int)= 0.01729226 Iteration 2 RMS(Cart)= 0.04452369 RMS(Int)= 0.00047031 Iteration 3 RMS(Cart)= 0.00138906 RMS(Int)= 0.00004479 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 -0.00515 0.00000 -0.00219 -0.00220 2.53382 R2 2.77214 0.00165 -0.00046 0.00837 0.00792 2.78006 R3 2.09095 -0.00068 0.00046 -0.00102 -0.00056 2.09039 R4 2.76877 -0.00203 0.00090 0.00575 0.00665 2.77543 R5 2.09311 -0.00011 0.00010 -0.00124 -0.00114 2.09197 R6 2.51581 0.00055 -0.00080 0.00081 0.00000 2.51582 R7 2.07666 0.00081 -0.00034 0.00399 0.00365 2.08031 R8 2.09574 -0.00084 -0.00114 -0.00734 -0.00848 2.08726 R9 2.80541 -0.00202 0.00037 0.00051 0.00088 2.80629 R10 2.28976 0.00237 0.00014 -0.00128 -0.00114 2.28862 R11 2.61500 -0.00048 0.00034 -0.00197 -0.00163 2.61338 R12 2.74340 0.00054 -0.00033 -0.00138 -0.00171 2.74169 R13 2.07464 -0.00111 0.00054 0.00103 0.00157 2.07621 R14 2.07334 -0.00159 0.00029 0.00025 0.00054 2.07388 R15 2.07086 -0.00052 -0.00030 -0.00172 -0.00202 2.06884 R16 2.59299 0.00300 -0.00198 0.00552 0.00354 2.59653 R17 2.28714 -0.00005 -0.00012 0.00005 -0.00006 2.28707 R18 2.73583 0.00081 0.00228 0.00817 0.01046 2.74629 R19 2.07039 0.00009 -0.00002 0.00259 0.00257 2.07296 R20 2.06817 -0.00064 0.00017 0.00227 0.00243 2.07060 R21 2.08386 -0.00193 0.00014 -0.00290 -0.00275 2.08111 A1 2.26682 -0.01224 0.00010 -0.00758 -0.00747 2.25935 A2 2.06010 0.00681 -0.00092 0.00826 0.00734 2.06744 A3 1.95613 0.00543 0.00079 -0.00062 0.00017 1.95630 A4 2.31181 -0.01421 -0.00087 -0.01183 -0.01272 2.29910 A5 2.02225 0.00772 0.00011 0.01046 0.01056 2.03282 A6 1.94912 0.00649 0.00077 0.00136 0.00212 1.95123 A7 2.19966 -0.00669 -0.00313 -0.01170 -0.01496 2.18470 A8 1.95800 0.00687 0.00089 0.00829 0.00904 1.96705 A9 2.12454 -0.00013 0.00218 0.00472 0.00677 2.13131 A10 2.13348 0.00097 0.00102 0.00176 0.00261 2.13610 A11 2.21739 -0.00850 -0.00246 -0.01668 -0.01931 2.19808 A12 1.93220 0.00754 0.00155 0.01531 0.01670 1.94889 A13 2.31419 -0.00470 0.00023 0.00048 0.00066 2.31485 A14 1.86851 0.00262 0.00051 -0.00479 -0.00434 1.86418 A15 2.10041 0.00209 -0.00074 0.00453 0.00373 2.10414 A16 2.03665 0.00044 0.00026 0.00268 0.00294 2.03959 A17 1.78326 0.00098 0.00006 0.00046 0.00052 1.78378 A18 1.90450 -0.00038 0.00039 0.00004 0.00043 1.90493 A19 1.92251 0.00037 -0.00031 0.00196 0.00165 1.92416 A20 1.95934 -0.00051 0.00006 -0.00297 -0.00292 1.95642 A21 1.95577 -0.00028 0.00015 0.00067 0.00081 1.95659 A22 1.93262 -0.00009 -0.00031 -0.00003 -0.00034 1.93228 A23 2.09500 -0.00921 -0.00844 -0.01991 -0.02839 2.06661 A24 2.18174 0.00569 0.00361 0.01562 0.01920 2.20094 A25 2.00539 0.00351 0.00465 0.00447 0.00909 2.01448 A26 2.10914 -0.00560 -0.00503 0.00335 -0.00168 2.10746 A27 1.95063 0.00034 0.00195 0.00666 0.00859 1.95922 A28 1.88606 0.00117 -0.00437 -0.00115 -0.00552 1.88054 A29 1.78212 0.00052 0.00068 -0.00021 0.00045 1.78257 A30 1.97192 -0.00196 0.00025 -0.01504 -0.01479 1.95713 A31 1.92770 0.00027 -0.00005 0.00361 0.00353 1.93124 A32 1.93616 -0.00005 0.00155 0.00788 0.00942 1.94558 D1 -0.03744 0.00065 -0.00118 0.02641 0.02524 -0.01220 D2 3.10330 0.00043 -0.00225 0.01837 0.01611 3.11941 D3 3.12285 0.00052 0.00044 0.02178 0.02222 -3.13811 D4 -0.01959 0.00031 -0.00063 0.01374 0.01310 -0.00650 D5 -0.06444 0.00044 -0.00570 0.01681 0.01111 -0.05333 D6 3.08979 0.00011 -0.00238 -0.00459 -0.00696 3.08283 D7 3.05934 0.00058 -0.00725 0.02130 0.01404 3.07338 D8 -0.06962 0.00025 -0.00393 -0.00010 -0.00403 -0.07364 D9 -0.37372 0.00000 -0.03824 -0.06590 -0.10413 -0.47785 D10 2.81513 -0.00110 -0.03678 -0.09733 -0.13410 2.68103 D11 2.76871 0.00021 -0.03721 -0.05811 -0.09533 2.67337 D12 -0.32564 -0.00089 -0.03574 -0.08955 -0.12530 -0.45094 D13 0.07252 -0.00180 0.00898 -0.03133 -0.02240 0.05012 D14 -3.05139 -0.00207 0.00390 -0.06203 -0.05809 -3.10949 D15 -3.12052 -0.00045 0.00734 0.00292 0.01022 -3.11029 D16 0.03875 -0.00072 0.00226 -0.02777 -0.02547 0.01328 D17 -2.23206 -0.00005 -0.13907 -0.05525 -0.19428 -2.42635 D18 0.96149 0.00016 -0.13219 -0.05981 -0.19195 0.76954 D19 0.92552 -0.00026 -0.14366 -0.08293 -0.22664 0.69888 D20 -2.16411 -0.00005 -0.13678 -0.08749 -0.22431 -2.38842 D21 -3.08213 -0.00106 0.00155 -0.01276 -0.01120 -3.09333 D22 0.07024 -0.00128 0.00438 -0.03099 -0.02662 0.04362 D23 2.94181 0.00029 0.00369 0.01083 0.01451 2.95632 D24 -1.26426 0.00005 0.00395 0.00767 0.01163 -1.25263 D25 0.86077 -0.00008 0.00363 0.00891 0.01254 0.87331 D26 0.16670 -0.00100 0.02459 -0.05326 -0.02869 0.13802 D27 -3.02181 -0.00108 0.01839 -0.04873 -0.03033 -3.05214 D28 -0.79102 0.00045 0.02188 0.01133 0.03324 -0.75778 D29 1.38922 -0.00097 0.02040 -0.00412 0.01628 1.40550 D30 -2.85155 -0.00031 0.02068 0.00420 0.02486 -2.82669 Item Value Threshold Converged? Maximum Force 0.014212 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.978519 0.001800 NO RMS Displacement 0.282523 0.001200 NO Predicted change in Energy=-1.184275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085715 1.911715 -1.270231 2 6 0 1.141776 1.660993 -1.747992 3 6 0 2.448644 2.260541 -1.448497 4 6 0 2.640613 3.505329 -1.017166 5 6 0 -0.512601 2.887903 -0.255793 6 1 0 -0.933251 1.313829 -1.654765 7 1 0 1.222539 0.854778 -2.502307 8 1 0 3.285597 1.570179 -1.634996 9 8 0 0.098420 3.670096 0.438151 10 8 0 -1.890722 2.804828 -0.175799 11 6 0 -2.551842 3.728779 0.726515 12 1 0 -3.609538 3.596762 0.460140 13 1 0 -2.346521 3.429428 1.762193 14 1 0 -2.205275 4.750911 0.542970 15 1 0 1.803208 4.192347 -0.800971 16 6 0 3.955090 4.140817 -0.745867 17 8 0 4.079229 4.936224 0.367622 18 8 0 4.938970 4.071673 -1.447258 19 6 0 3.008965 5.014917 1.347597 20 1 0 2.021083 5.098480 0.878093 21 1 0 3.084701 4.135089 1.996255 22 1 0 3.260177 5.939251 1.891016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340840 0.000000 3 C 2.564456 1.468693 0.000000 4 C 3.168045 2.486402 1.331313 0.000000 5 C 1.471142 2.543409 3.253474 3.302069 0.000000 6 H 1.106188 2.105932 3.517957 4.240484 2.147505 7 H 2.084864 1.107022 2.142433 3.352909 3.491580 8 H 3.408143 2.148716 1.100851 2.131319 4.250282 9 O 2.458532 3.147111 3.327136 2.933912 1.211087 10 O 2.292048 3.602249 4.554790 4.661716 1.382939 11 C 3.656569 4.903237 5.647234 5.481965 2.414644 12 H 4.272107 5.585520 6.490759 6.423020 3.256695 13 H 4.075573 5.255186 5.887991 5.709825 2.780069 14 H 3.980109 5.098907 5.641528 5.241005 2.640827 15 H 2.998252 2.782462 2.137230 1.104528 2.713257 16 C 4.644562 3.881819 2.509683 1.485025 4.665858 17 O 5.401571 4.881761 3.621653 2.456566 5.066475 18 O 5.472130 4.507826 3.079273 2.405861 5.704430 19 C 5.104892 4.931315 3.964680 2.829601 4.415481 20 H 4.382849 4.414274 3.694553 2.552245 3.548507 21 H 5.066049 4.890347 3.973010 3.110388 4.423547 22 H 6.116332 6.002790 5.034266 3.842572 5.305975 6 7 8 9 10 6 H 0.000000 7 H 2.361459 0.000000 8 H 4.226675 2.349518 0.000000 9 O 3.316118 4.223264 4.343464 0.000000 10 O 2.308066 4.348302 5.517961 2.254398 0.000000 11 C 3.757967 5.738565 6.656724 2.666549 1.450839 12 H 4.104525 6.296312 7.485955 3.708749 1.996473 13 H 4.260128 6.128048 6.835089 2.790833 2.086550 14 H 4.273361 6.016932 6.708969 2.546794 2.098287 15 H 4.062393 3.790922 3.125514 2.171283 3.995143 16 C 5.719601 4.620603 2.801241 4.061697 6.023568 17 O 6.506669 5.749380 3.996322 4.177905 6.362269 18 O 6.490896 5.027266 3.004390 5.210273 7.061600 19 C 6.184924 5.943049 4.564932 3.332702 5.586784 20 H 5.428355 5.483957 4.512595 2.435254 4.655507 21 H 6.118283 5.870702 4.450292 3.400261 5.589476 22 H 7.179967 7.021761 5.614463 4.154105 6.374017 11 12 13 14 15 11 C 0.000000 12 H 1.098684 0.000000 13 H 1.097451 1.821690 0.000000 14 H 1.094783 1.819581 1.803545 0.000000 15 H 4.638379 5.589539 4.936812 4.264517 0.000000 16 C 6.684149 7.679457 6.819585 6.323244 2.153204 17 O 6.749653 7.805117 6.745778 6.289680 2.664439 18 O 7.807375 8.771584 7.986954 7.447322 3.203943 19 C 5.741294 6.826663 5.600615 5.282558 2.597463 20 H 4.776054 5.842408 4.758501 4.253847 1.920365 21 H 5.792058 6.889287 5.481871 5.520427 3.077332 22 H 6.326279 7.397814 6.144174 5.753308 3.524376 16 17 18 19 20 16 C 0.000000 17 O 1.374023 0.000000 18 O 1.210268 2.186411 0.000000 19 C 2.458006 1.453275 3.525030 0.000000 20 H 2.700879 2.126704 3.869838 1.096963 0.000000 21 H 2.876950 2.069625 3.911536 1.095714 1.819255 22 H 3.266561 1.999409 4.177351 1.101275 1.807834 21 22 21 H 0.000000 22 H 1.815728 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678910 1.569193 -0.118585 2 6 0 -0.500984 2.202414 -0.215389 3 6 0 0.877195 1.698874 -0.279651 4 6 0 1.298530 0.548624 0.241689 5 6 0 -1.962729 0.126945 -0.058369 6 1 0 -2.602992 2.176547 -0.089517 7 1 0 -0.537622 3.307644 -0.266593 8 1 0 1.557946 2.389323 -0.800929 9 8 0 -1.253107 -0.852176 -0.125390 10 8 0 -3.328448 -0.005017 0.114596 11 6 0 -3.842907 -1.353222 0.264961 12 1 0 -4.880522 -1.172325 0.577591 13 1 0 -3.787132 -1.869640 -0.701786 14 1 0 -3.271588 -1.894015 1.026333 15 1 0 0.614334 -0.160856 0.740181 16 6 0 2.694016 0.041222 0.220207 17 8 0 2.900159 -1.294506 -0.027331 18 8 0 3.691034 0.686146 0.454254 19 6 0 1.799641 -2.154076 -0.429834 20 1 0 0.891992 -1.969643 0.157945 21 1 0 1.634245 -2.004638 -1.502635 22 1 0 2.201119 -3.157820 -0.219790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6141054 0.4799438 0.3784142 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 407.8938429160 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.001712 -0.005257 0.012613 Ang= 1.58 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) = -0.214926805993 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9945 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 0.001101195 -0.002413402 -0.000743914 2 6 -0.000283135 0.000247059 -0.001161144 3 6 -0.001782867 -0.004915590 0.000829596 4 6 -0.003821982 0.008488929 0.006018233 5 6 -0.000820186 -0.000739010 -0.000755090 6 1 0.000381243 0.000854500 0.000457863 7 1 0.000276304 0.000566916 -0.000230736 8 1 0.001553707 0.002472753 0.000754953 9 8 0.003306753 0.001757110 -0.000382748 10 8 0.000991821 0.000412286 -0.000524794 11 6 -0.001298194 -0.000693390 0.001574165 12 1 0.001209557 0.000474884 0.000822269 13 1 -0.000357685 0.000287707 -0.001546264 14 1 -0.000215241 -0.000060592 0.000032573 15 1 -0.002047789 -0.001636627 -0.002219652 16 6 0.002060642 -0.006759724 -0.007490830 17 8 -0.001513636 0.002486667 0.003966574 18 8 -0.000580615 0.000413187 0.001783389 19 6 0.003263073 0.000889372 -0.000260646 20 1 0.000144246 -0.001101700 0.000113765 21 1 -0.001390945 0.000870466 -0.000499001 22 1 -0.000176265 -0.001901800 -0.000538563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008488929 RMS 0.002345411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012162445 RMS 0.002825742 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.20D-03 DEPred=-1.18D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D+00 1.4850D+00 Trust test= 1.01D+00 RLast= 4.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00997 0.01276 0.01309 0.01471 Eigenvalues --- 0.01800 0.01875 0.02162 0.02428 0.02498 Eigenvalues --- 0.02559 0.02762 0.03199 0.04687 0.05372 Eigenvalues --- 0.09524 0.10400 0.10998 0.11045 0.13891 Eigenvalues --- 0.15272 0.15904 0.16000 0.16005 0.16032 Eigenvalues --- 0.16055 0.16163 0.16220 0.16374 0.20424 Eigenvalues --- 0.21434 0.22131 0.22679 0.24589 0.24928 Eigenvalues --- 0.25213 0.26489 0.29136 0.33457 0.33722 Eigenvalues --- 0.33994 0.35378 0.36658 0.37079 0.37226 Eigenvalues --- 0.37257 0.37288 0.37476 0.39821 0.40304 Eigenvalues --- 0.41799 0.42078 0.44691 0.45572 0.54732 Eigenvalues --- 0.60756 0.85499 0.91562 0.96878 1.99277 RFO step: Lambda=-2.95400735D-03 EMin= 1.43104944D-03 Quartic linear search produced a step of 0.11873. Iteration 1 RMS(Cart)= 0.13403300 RMS(Int)= 0.00604553 Iteration 2 RMS(Cart)= 0.01411985 RMS(Int)= 0.00013437 Iteration 3 RMS(Cart)= 0.00006513 RMS(Int)= 0.00013076 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53382 -0.00434 -0.00026 -0.00359 -0.00386 2.52996 R2 2.78006 -0.00040 0.00094 0.00997 0.01091 2.79097 R3 2.09039 -0.00091 -0.00007 -0.00501 -0.00508 2.08532 R4 2.77543 -0.00360 0.00079 0.00357 0.00436 2.77979 R5 2.09197 -0.00024 -0.00014 -0.00367 -0.00380 2.08817 R6 2.51582 0.00133 0.00000 0.00616 0.00616 2.52198 R7 2.08031 -0.00050 0.00043 0.00382 0.00425 2.08456 R8 2.08726 0.00010 -0.00101 -0.01116 -0.01216 2.07509 R9 2.80629 -0.00112 0.00011 -0.00051 -0.00040 2.80589 R10 2.28862 0.00258 -0.00014 0.00215 0.00202 2.29064 R11 2.61338 -0.00033 -0.00019 -0.00298 -0.00317 2.61020 R12 2.74169 0.00086 -0.00020 -0.00134 -0.00154 2.74015 R13 2.07621 -0.00142 0.00019 -0.00355 -0.00336 2.07285 R14 2.07388 -0.00160 0.00006 -0.00493 -0.00487 2.06902 R15 2.06884 -0.00013 -0.00024 -0.00377 -0.00401 2.06482 R16 2.59653 0.00300 0.00042 0.01966 0.02008 2.61661 R17 2.28707 -0.00153 -0.00001 -0.00435 -0.00435 2.28272 R18 2.74629 -0.00222 0.00124 0.00346 0.00470 2.75099 R19 2.07296 -0.00026 0.00030 0.00224 0.00255 2.07551 R20 2.07060 -0.00109 0.00029 0.00102 0.00131 2.07191 R21 2.08111 -0.00190 -0.00033 -0.01073 -0.01106 2.07005 A1 2.25935 -0.01058 -0.00089 -0.02163 -0.02258 2.23677 A2 2.06744 0.00576 0.00087 0.01847 0.01929 2.08673 A3 1.95630 0.00482 0.00002 0.00340 0.00337 1.95967 A4 2.29910 -0.01216 -0.00151 -0.02822 -0.02976 2.26934 A5 2.03282 0.00647 0.00125 0.02076 0.02198 2.05479 A6 1.95123 0.00569 0.00025 0.00735 0.00756 1.95880 A7 2.18470 -0.00420 -0.00178 -0.00255 -0.00471 2.17999 A8 1.96705 0.00519 0.00107 0.02377 0.02446 1.99150 A9 2.13131 -0.00099 0.00080 -0.02051 -0.02008 2.11123 A10 2.13610 0.00036 0.00031 0.00234 0.00263 2.13873 A11 2.19808 -0.00716 -0.00229 -0.04917 -0.05148 2.14659 A12 1.94889 0.00681 0.00198 0.04682 0.04877 1.99767 A13 2.31485 -0.00421 0.00008 -0.00248 -0.00246 2.31239 A14 1.86418 0.00281 -0.00052 0.00336 0.00278 1.86696 A15 2.10414 0.00141 0.00044 -0.00095 -0.00057 2.10358 A16 2.03959 0.00010 0.00035 0.00047 0.00082 2.04041 A17 1.78378 0.00089 0.00006 0.00811 0.00816 1.79193 A18 1.90493 -0.00033 0.00005 -0.00271 -0.00266 1.90228 A19 1.92416 0.00016 0.00020 0.00432 0.00450 1.92867 A20 1.95642 -0.00037 -0.00035 -0.00792 -0.00827 1.94815 A21 1.95659 -0.00030 0.00010 -0.00122 -0.00115 1.95543 A22 1.93228 0.00001 -0.00004 0.00010 0.00006 1.93233 A23 2.06661 -0.00215 -0.00337 -0.00989 -0.01345 2.05315 A24 2.20094 0.00233 0.00228 0.01752 0.01961 2.22055 A25 2.01448 -0.00013 0.00108 -0.00600 -0.00511 2.00938 A26 2.10746 -0.00189 -0.00020 0.01322 0.01302 2.12048 A27 1.95922 -0.00045 0.00102 0.00270 0.00370 1.96292 A28 1.88054 0.00142 -0.00066 0.01173 0.01104 1.89158 A29 1.78257 0.00030 0.00005 0.00312 0.00312 1.78569 A30 1.95713 -0.00139 -0.00176 -0.03232 -0.03409 1.92304 A31 1.93124 0.00064 0.00042 0.00989 0.01027 1.94150 A32 1.94558 -0.00035 0.00112 0.00872 0.00977 1.95536 D1 -0.01220 0.00105 0.00300 0.07591 0.07898 0.06679 D2 3.11941 0.00092 0.00191 0.06081 0.06273 -3.10104 D3 -3.13811 0.00071 0.00264 0.05475 0.05738 -3.08073 D4 -0.00650 0.00058 0.00155 0.03965 0.04113 0.03463 D5 -0.05333 0.00045 0.00132 0.04404 0.04540 -0.00793 D6 3.08283 0.00052 -0.00083 0.02641 0.02564 3.10847 D7 3.07338 0.00079 0.00167 0.06424 0.06585 3.13923 D8 -0.07364 0.00087 -0.00048 0.04661 0.04609 -0.02755 D9 -0.47785 0.00040 -0.01236 -0.03656 -0.04859 -0.52643 D10 2.68103 -0.00002 -0.01592 -0.08223 -0.09842 2.58261 D11 2.67337 0.00051 -0.01132 -0.02207 -0.03313 2.64025 D12 -0.45094 0.00010 -0.01488 -0.06774 -0.08296 -0.53390 D13 0.05012 -0.00084 -0.00266 -0.07307 -0.07548 -0.02535 D14 -3.10949 -0.00044 -0.00690 -0.07348 -0.08006 3.09364 D15 -3.11029 -0.00034 0.00121 -0.02290 -0.02200 -3.13229 D16 0.01328 0.00006 -0.00302 -0.02330 -0.02658 -0.01330 D17 -2.42635 0.00095 -0.02307 0.19802 0.17508 -2.25127 D18 0.76954 -0.00004 -0.02279 0.16023 0.13739 0.90693 D19 0.69888 0.00128 -0.02691 0.19737 0.17052 0.86940 D20 -2.38842 0.00028 -0.02663 0.15958 0.13283 -2.25559 D21 -3.09333 -0.00098 -0.00133 -0.07497 -0.07629 3.11356 D22 0.04362 -0.00094 -0.00316 -0.09004 -0.09322 -0.04960 D23 2.95632 0.00018 0.00172 0.01634 0.01808 2.97440 D24 -1.25263 0.00007 0.00138 0.01025 0.01163 -1.24100 D25 0.87331 -0.00002 0.00149 0.01137 0.01284 0.88615 D26 0.13802 0.00007 -0.00341 -0.06186 -0.06506 0.07295 D27 -3.05214 0.00105 -0.00360 -0.02730 -0.03110 -3.08324 D28 -0.75778 0.00044 0.00395 -0.01107 -0.00709 -0.76487 D29 1.40550 -0.00061 0.00193 -0.04190 -0.04002 1.36548 D30 -2.82669 -0.00028 0.00295 -0.02580 -0.02282 -2.84951 Item Value Threshold Converged? Maximum Force 0.012162 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.445454 0.001800 NO RMS Displacement 0.141557 0.001200 NO Predicted change in Energy=-1.777958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056486 1.879746 -1.256680 2 6 0 1.164245 1.630813 -1.746815 3 6 0 2.451080 2.281608 -1.456355 4 6 0 2.597626 3.560111 -1.102743 5 6 0 -0.464761 2.950419 -0.324880 6 1 0 -0.904176 1.239705 -1.555821 7 1 0 1.269032 0.800888 -2.468819 8 1 0 3.321826 1.607608 -1.522343 9 8 0 0.152555 3.837461 0.224117 10 8 0 -1.828780 2.829159 -0.144251 11 6 0 -2.455192 3.763600 0.770624 12 1 0 -3.524283 3.582795 0.604620 13 1 0 -2.157942 3.513561 1.794282 14 1 0 -2.169859 4.789332 0.524939 15 1 0 1.748318 4.251288 -1.020565 16 6 0 3.912790 4.158926 -0.761524 17 8 0 4.010182 4.859284 0.428970 18 8 0 4.925606 4.121100 -1.418754 19 6 0 2.895024 4.932125 1.361901 20 1 0 1.937729 5.121205 0.857796 21 1 0 2.848976 3.989462 1.919909 22 1 0 3.180034 5.774669 2.001306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338799 0.000000 3 C 2.547401 1.471001 0.000000 4 C 3.145097 2.488293 1.334574 0.000000 5 C 1.476916 2.533163 3.198385 3.217920 0.000000 6 H 1.103502 2.113720 3.514712 4.225185 2.152869 7 H 2.095283 1.105010 2.148221 3.353303 3.496140 8 H 3.399651 2.169350 1.103099 2.124335 4.192290 9 O 2.463556 3.126881 3.244670 2.795685 1.212156 10 O 2.297805 3.600339 4.509836 4.587599 1.381260 11 C 3.662330 4.897612 5.588134 5.392763 2.413133 12 H 4.288406 5.596586 6.453345 6.355578 3.259532 13 H 4.048930 5.207785 5.772991 5.568694 2.770350 14 H 4.013253 5.123802 5.618477 5.185484 2.647858 15 H 2.989529 2.781271 2.136219 1.098091 2.659691 16 C 4.603803 3.862209 2.478652 1.484812 4.562247 17 O 5.315717 4.822491 3.553824 2.455465 4.923126 18 O 5.465453 4.522940 3.083573 2.415380 5.623442 19 C 4.988527 4.853697 3.894213 2.836431 4.249770 20 H 4.353730 4.423247 3.698938 2.591562 3.447172 21 H 4.794094 4.674014 3.804503 3.063322 4.135159 22 H 6.021625 5.939980 4.968729 3.857277 5.164500 6 7 8 9 10 6 H 0.000000 7 H 2.397699 0.000000 8 H 4.242118 2.400120 0.000000 9 O 3.321626 4.209418 4.250488 0.000000 10 O 2.318143 4.371948 5.469923 2.253454 0.000000 11 C 3.766702 5.756865 6.578749 2.665422 1.450024 12 H 4.125838 6.337263 7.436030 3.705236 2.000877 13 H 4.238577 6.105470 6.682852 2.812246 2.081986 14 H 4.304807 6.057742 6.668833 2.527876 2.099149 15 H 4.048686 3.772588 3.117171 2.065659 3.947911 16 C 5.688227 4.602254 2.727143 3.900538 5.925785 17 O 6.418073 5.690489 3.854199 3.995919 6.208338 18 O 6.504428 5.049453 2.983367 5.055837 6.993939 19 C 6.048223 5.863906 4.421928 3.164487 5.385655 20 H 5.382195 5.493511 4.463872 2.288317 4.521522 21 H 5.807583 5.650147 4.212590 3.188966 5.242944 22 H 7.063981 6.955030 5.458993 4.009589 6.194164 11 12 13 14 15 11 C 0.000000 12 H 1.096905 0.000000 13 H 1.094876 1.813002 0.000000 14 H 1.092658 1.815639 1.799713 0.000000 15 H 4.595182 5.557736 4.870983 4.246196 0.000000 16 C 6.561628 7.583425 6.618340 6.249081 2.181874 17 O 6.566454 7.643850 6.459164 6.181182 2.754422 18 O 7.706968 8.705425 7.801881 7.387157 3.204787 19 C 5.508164 6.603156 5.266093 5.135556 2.730315 20 H 4.598744 5.680174 4.498449 4.134394 2.078671 21 H 5.431950 6.520260 5.031053 5.270146 3.150618 22 H 6.108581 7.190473 5.800815 5.636657 3.674535 16 17 18 19 20 16 C 0.000000 17 O 1.384651 0.000000 18 O 1.207964 2.190205 0.000000 19 C 2.478431 1.455763 3.537382 0.000000 20 H 2.729294 2.132501 3.887197 1.098311 0.000000 21 H 2.889723 2.080358 3.934004 1.096406 1.799805 22 H 3.283410 1.999829 4.180684 1.095422 1.810511 21 22 21 H 0.000000 22 H 1.817468 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651468 1.599968 -0.172078 2 6 0 -0.473285 2.230589 -0.253231 3 6 0 0.892585 1.684773 -0.271345 4 6 0 1.272400 0.557100 0.332959 5 6 0 -1.902977 0.154942 0.000903 6 1 0 -2.586355 2.183292 -0.230688 7 1 0 -0.484682 3.331802 -0.344045 8 1 0 1.606521 2.277010 -0.868320 9 8 0 -1.161709 -0.798681 0.103113 10 8 0 -3.272491 -0.010217 0.071838 11 6 0 -3.763570 -1.367784 0.207574 12 1 0 -4.829636 -1.218088 0.418038 13 1 0 -3.609608 -1.898564 -0.737583 14 1 0 -3.252012 -1.879790 1.026146 15 1 0 0.581607 -0.056734 0.926102 16 6 0 2.650917 0.013661 0.237936 17 8 0 2.794094 -1.314114 -0.127813 18 8 0 3.684024 0.598545 0.461047 19 6 0 1.645955 -2.129170 -0.497553 20 1 0 0.793453 -1.985211 0.179797 21 1 0 1.359351 -1.876691 -1.525278 22 1 0 2.046672 -3.145762 -0.420634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6110944 0.5000722 0.3919861 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 410.3231058103 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002707 -0.001255 0.005119 Ang= -0.68 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) = -0.216237712590 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9945 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 -0.002024157 0.002507758 0.001387747 2 6 0.005286761 0.000849269 -0.002211996 3 6 -0.002848977 -0.003493498 0.004010684 4 6 0.000731753 0.001327275 0.000806322 5 6 -0.001030537 -0.003028199 -0.002217187 6 1 0.000396234 0.000758160 -0.000380385 7 1 -0.000195680 -0.000219784 0.000622152 8 1 -0.001500111 0.001431892 -0.000768635 9 8 0.001016146 0.000081488 0.000669546 10 8 0.000906618 -0.001427327 0.000199717 11 6 -0.001489688 -0.000171039 0.001593075 12 1 0.000534187 0.000121585 -0.000246449 13 1 0.000082156 0.000000051 -0.000154245 14 1 0.000294825 0.000984239 -0.000566085 15 1 -0.000289128 0.001553788 -0.001181749 16 6 -0.000962777 0.000236700 0.002810833 17 8 -0.002253973 0.000578805 0.000093171 18 8 -0.000839590 0.000278012 0.000732888 19 6 0.001517814 -0.003940431 -0.004402552 20 1 0.001472547 0.000395551 -0.000591961 21 1 0.000662662 0.001395057 -0.000371002 22 1 0.000532914 -0.000219352 0.000166111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286761 RMS 0.001650769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006657159 RMS 0.001628299 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -1.31D-03 DEPred=-1.78D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D+00 1.3017D+00 Trust test= 7.37D-01 RLast= 4.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00802 0.01249 0.01300 0.01477 Eigenvalues --- 0.01783 0.01967 0.02154 0.02432 0.02555 Eigenvalues --- 0.02700 0.03124 0.03589 0.04675 0.05423 Eigenvalues --- 0.09759 0.10374 0.10929 0.11014 0.13620 Eigenvalues --- 0.15425 0.15907 0.15999 0.16006 0.16030 Eigenvalues --- 0.16059 0.16207 0.16227 0.16371 0.20470 Eigenvalues --- 0.21597 0.22031 0.22720 0.24757 0.24919 Eigenvalues --- 0.25492 0.26782 0.29144 0.33534 0.33714 Eigenvalues --- 0.34245 0.35724 0.36534 0.37145 0.37230 Eigenvalues --- 0.37275 0.37311 0.37482 0.40246 0.40955 Eigenvalues --- 0.41959 0.44262 0.44755 0.45600 0.54446 Eigenvalues --- 0.60480 0.83927 0.85959 0.96066 2.02958 RFO step: Lambda=-1.10903404D-03 EMin= 1.48416673D-03 Quartic linear search produced a step of -0.11811. Iteration 1 RMS(Cart)= 0.10538650 RMS(Int)= 0.00344434 Iteration 2 RMS(Cart)= 0.00870497 RMS(Int)= 0.00008263 Iteration 3 RMS(Cart)= 0.00002490 RMS(Int)= 0.00008218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 0.00127 0.00046 0.00005 0.00051 2.53047 R2 2.79097 -0.00304 -0.00129 -0.00368 -0.00497 2.78600 R3 2.08532 -0.00064 0.00060 -0.00341 -0.00281 2.08250 R4 2.77979 -0.00325 -0.00052 -0.00624 -0.00676 2.77303 R5 2.08817 -0.00026 0.00045 -0.00214 -0.00169 2.08648 R6 2.52198 0.00109 -0.00073 0.00440 0.00368 2.52566 R7 2.08456 -0.00201 -0.00050 -0.00284 -0.00334 2.08122 R8 2.07509 0.00111 0.00144 -0.00372 -0.00228 2.07281 R9 2.80589 -0.00076 0.00005 0.00037 0.00042 2.80631 R10 2.29064 0.00088 -0.00024 0.00253 0.00229 2.29293 R11 2.61020 -0.00017 0.00037 -0.00233 -0.00195 2.60825 R12 2.74015 0.00125 0.00018 0.00063 0.00081 2.74096 R13 2.07285 -0.00050 0.00040 -0.00288 -0.00248 2.07037 R14 2.06902 -0.00012 0.00057 -0.00254 -0.00196 2.06706 R15 2.06482 0.00113 0.00047 0.00047 0.00094 2.06577 R16 2.61661 -0.00516 -0.00237 -0.00004 -0.00241 2.61420 R17 2.28272 -0.00111 0.00051 -0.00210 -0.00159 2.28114 R18 2.75099 -0.00666 -0.00056 -0.00918 -0.00974 2.74125 R19 2.07551 -0.00094 -0.00030 -0.00038 -0.00069 2.07482 R20 2.07191 -0.00142 -0.00015 -0.00246 -0.00261 2.06929 R21 2.07005 0.00007 0.00131 -0.00455 -0.00325 2.06680 A1 2.23677 0.00065 0.00267 -0.01131 -0.00869 2.22808 A2 2.08673 -0.00037 -0.00228 0.00774 0.00541 2.09214 A3 1.95967 -0.00027 -0.00040 0.00365 0.00321 1.96288 A4 2.26934 0.00112 0.00351 -0.01478 -0.01133 2.25801 A5 2.05479 -0.00087 -0.00260 0.00818 0.00553 2.06032 A6 1.95880 -0.00025 -0.00089 0.00614 0.00519 1.96399 A7 2.17999 0.00364 0.00056 0.00555 0.00587 2.18586 A8 1.99150 -0.00183 -0.00289 0.00627 0.00313 1.99464 A9 2.11123 -0.00175 0.00237 -0.01073 -0.00860 2.10263 A10 2.13873 0.00200 -0.00031 0.00375 0.00316 2.14189 A11 2.14659 -0.00269 0.00608 -0.02388 -0.01808 2.12851 A12 1.99767 0.00070 -0.00576 0.02093 0.01489 2.01256 A13 2.31239 -0.00092 0.00029 -0.00475 -0.00447 2.30792 A14 1.86696 0.00061 -0.00033 0.00547 0.00513 1.87208 A15 2.10358 0.00033 0.00007 -0.00053 -0.00047 2.10310 A16 2.04041 0.00006 -0.00010 -0.00194 -0.00204 2.03837 A17 1.79193 -0.00027 -0.00096 0.00153 0.00056 1.79250 A18 1.90228 0.00006 0.00031 -0.00054 -0.00022 1.90205 A19 1.92867 -0.00042 -0.00053 -0.00083 -0.00136 1.92730 A20 1.94815 0.00034 0.00098 -0.00089 0.00008 1.94823 A21 1.95543 -0.00001 0.00014 -0.00106 -0.00092 1.95451 A22 1.93233 0.00025 -0.00001 0.00172 0.00171 1.93404 A23 2.05315 -0.00017 0.00159 -0.00228 -0.00073 2.05243 A24 2.22055 0.00038 -0.00232 0.00681 0.00446 2.22501 A25 2.00938 -0.00021 0.00060 -0.00420 -0.00363 2.00574 A26 2.12048 -0.00659 -0.00154 -0.00918 -0.01072 2.10976 A27 1.96292 -0.00160 -0.00044 -0.00255 -0.00298 1.95994 A28 1.89158 0.00014 -0.00130 0.00368 0.00238 1.89396 A29 1.78569 -0.00046 -0.00037 -0.00117 -0.00153 1.78417 A30 1.92304 0.00130 0.00403 -0.00431 -0.00028 1.92276 A31 1.94150 0.00064 -0.00121 0.00446 0.00325 1.94475 A32 1.95536 -0.00020 -0.00115 0.00017 -0.00098 1.95438 D1 0.06679 -0.00129 -0.00933 -0.00429 -0.01363 0.05316 D2 -3.10104 -0.00181 -0.00741 -0.02830 -0.03573 -3.13677 D3 -3.08073 -0.00045 -0.00678 0.01392 0.00716 -3.07357 D4 0.03463 -0.00097 -0.00486 -0.01010 -0.01494 0.01969 D5 -0.00793 0.00022 -0.00536 0.03021 0.02484 0.01691 D6 3.10847 0.00116 -0.00303 0.03971 0.03666 -3.13805 D7 3.13923 -0.00057 -0.00778 0.01308 0.00533 -3.13863 D8 -0.02755 0.00037 -0.00544 0.02258 0.01715 -0.01040 D9 -0.52643 -0.00245 0.00574 -0.12380 -0.11817 -0.64460 D10 2.58261 -0.00037 0.01162 -0.08562 -0.07389 2.50872 D11 2.64025 -0.00194 0.00391 -0.10088 -0.09708 2.54317 D12 -0.53390 0.00014 0.00980 -0.06270 -0.05279 -0.58669 D13 -0.02535 0.00061 0.00891 -0.02410 -0.01524 -0.04059 D14 3.09364 0.00191 0.00946 0.02209 0.03138 3.12503 D15 -3.13229 -0.00160 0.00260 -0.06506 -0.06230 3.08860 D16 -0.01330 -0.00030 0.00314 -0.01887 -0.01568 -0.02897 D17 -2.25127 -0.00034 -0.02068 0.01634 -0.00439 -2.25566 D18 0.90693 -0.00036 -0.01623 -0.00889 -0.02518 0.88174 D19 0.86940 0.00088 -0.02014 0.05897 0.03889 0.90829 D20 -2.25559 0.00086 -0.01569 0.03374 0.01810 -2.23749 D21 3.11356 0.00009 0.00901 -0.01464 -0.00565 3.10791 D22 -0.04960 0.00087 0.01101 -0.00660 0.00443 -0.04517 D23 2.97440 -0.00022 -0.00214 0.00794 0.00580 2.98021 D24 -1.24100 0.00006 -0.00137 0.00747 0.00609 -1.23491 D25 0.88615 0.00015 -0.00152 0.00872 0.00720 0.89335 D26 0.07295 0.00029 0.00768 -0.01928 -0.01158 0.06137 D27 -3.08324 0.00031 0.00367 0.00302 0.00668 -3.07656 D28 -0.76487 -0.00056 0.00084 -0.00813 -0.00729 -0.77216 D29 1.36548 0.00013 0.00473 -0.01267 -0.00794 1.35754 D30 -2.84951 -0.00028 0.00270 -0.01148 -0.00879 -2.85829 Item Value Threshold Converged? Maximum Force 0.006657 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.320841 0.001800 NO RMS Displacement 0.107576 0.001200 NO Predicted change in Energy=-6.070349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076754 1.918112 -1.318170 2 6 0 1.151393 1.665563 -1.788252 3 6 0 2.434332 2.271493 -1.413747 4 6 0 2.617194 3.557533 -1.099184 5 6 0 -0.469742 2.934343 -0.325016 6 1 0 -0.932691 1.319327 -1.669258 7 1 0 1.265236 0.864145 -2.539144 8 1 0 3.284324 1.571187 -1.417745 9 8 0 0.166522 3.770443 0.281912 10 8 0 -1.834106 2.826409 -0.146446 11 6 0 -2.437584 3.711960 0.831014 12 1 0 -3.509694 3.559243 0.664943 13 1 0 -2.135616 3.394245 1.833189 14 1 0 -2.137912 4.746615 0.644794 15 1 0 1.807225 4.296538 -1.130422 16 6 0 3.947746 4.089942 -0.709958 17 8 0 4.025713 4.829903 0.456280 18 8 0 4.994313 3.951318 -1.295304 19 6 0 2.861967 5.009070 1.303547 20 1 0 1.958827 5.246405 0.726051 21 1 0 2.709423 4.092655 1.883190 22 1 0 3.163428 5.848416 1.936639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339068 0.000000 3 C 2.537630 1.467425 0.000000 4 C 3.161172 2.490569 1.336520 0.000000 5 C 1.474286 2.525656 3.171490 3.242972 0.000000 6 H 1.102014 2.115998 3.508383 4.235119 2.151647 7 H 2.098228 1.104115 2.148007 3.340002 3.492597 8 H 3.380402 2.166928 1.101332 2.119461 4.140684 9 O 2.459793 3.112245 3.203915 2.821090 1.213366 10 O 2.299180 3.599485 4.487042 4.610457 1.380227 11 C 3.662022 4.891733 5.554229 5.412974 2.411119 12 H 4.290819 5.597314 6.427339 6.375805 3.257580 13 H 4.043383 5.187254 5.717306 5.587009 2.764868 14 H 4.012734 5.121730 5.591889 5.202538 2.647197 15 H 3.039989 2.790140 2.138771 1.096884 2.772874 16 C 4.613391 3.854857 2.468299 1.485035 4.582335 17 O 5.334551 4.828321 3.546118 2.454042 4.940919 18 O 5.463531 4.498412 3.064204 2.417484 5.641949 19 C 5.006346 4.864599 3.880835 2.817799 4.249352 20 H 4.404540 4.449281 3.695259 2.572396 3.514018 21 H 4.768661 4.668803 3.776519 3.031405 4.040414 22 H 6.044821 5.951417 4.954901 3.842232 5.177531 6 7 8 9 10 6 H 0.000000 7 H 2.407235 0.000000 8 H 4.232011 2.415400 0.000000 9 O 3.320137 4.196677 4.176872 0.000000 10 O 2.324393 4.379658 5.421265 2.253265 0.000000 11 C 3.773693 5.760112 6.509997 2.662011 1.450453 12 H 4.136020 6.350566 7.378932 3.702146 2.000748 13 H 4.244932 6.089704 6.577832 2.801397 2.081418 14 H 4.307400 6.065678 6.613475 2.528836 2.098940 15 H 4.081822 3.749609 3.113184 2.227862 4.048305 16 C 5.693438 4.576850 2.699115 3.922186 5.945071 17 O 6.436446 5.685071 3.831561 4.005772 6.222117 18 O 6.495891 4.998379 2.933271 5.082115 7.015169 19 C 6.070519 5.873349 4.404868 3.137412 5.377693 20 H 5.433261 5.508790 4.456460 2.363912 4.583009 21 H 5.794500 5.662684 4.193386 3.022293 5.134827 22 H 7.091780 6.962667 5.437022 4.004690 6.200574 11 12 13 14 15 11 C 0.000000 12 H 1.095592 0.000000 13 H 1.093839 1.811108 0.000000 14 H 1.093156 1.814399 1.800331 0.000000 15 H 4.712469 5.660085 5.014291 4.349490 0.000000 16 C 6.579507 7.601671 6.630150 6.269115 2.191188 17 O 6.569964 7.644637 6.474486 6.167069 2.779171 18 O 7.733797 8.735813 7.806004 7.434051 3.209968 19 C 5.476406 6.565658 5.278638 5.049913 2.746705 20 H 4.657678 5.723196 4.628252 4.127912 2.090867 21 H 5.267227 6.359722 4.895373 5.045586 3.152363 22 H 6.095752 7.168548 5.840679 5.566600 3.695197 16 17 18 19 20 16 C 0.000000 17 O 1.383377 0.000000 18 O 1.207125 2.185897 0.000000 19 C 2.465342 1.450609 3.524169 0.000000 20 H 2.712071 2.125621 3.870052 1.097948 0.000000 21 H 2.873651 2.076591 3.917082 1.095023 1.798195 22 H 3.272898 1.993080 4.170921 1.093703 1.810802 21 22 21 H 0.000000 22 H 1.814298 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655379 1.614052 -0.093453 2 6 0 -0.470508 2.231171 -0.184815 3 6 0 0.875281 1.653545 -0.277199 4 6 0 1.287886 0.553740 0.360353 5 6 0 -1.911520 0.165210 0.000190 6 1 0 -2.584521 2.206607 -0.096520 7 1 0 -0.462486 3.333754 -0.242419 8 1 0 1.565094 2.214058 -0.927519 9 8 0 -1.168942 -0.793805 0.033761 10 8 0 -3.279379 -0.005195 0.070534 11 6 0 -3.766119 -1.370416 0.125945 12 1 0 -4.831045 -1.237738 0.346515 13 1 0 -3.612083 -1.842846 -0.848512 14 1 0 -3.251393 -1.927308 0.913295 15 1 0 0.647641 -0.004866 1.054039 16 6 0 2.664282 0.020534 0.197407 17 8 0 2.799299 -1.320719 -0.113304 18 8 0 3.703559 0.625828 0.300720 19 6 0 1.633580 -2.151846 -0.346957 20 1 0 0.843631 -1.979754 0.395912 21 1 0 1.256024 -1.946116 -1.354033 22 1 0 2.047824 -3.160601 -0.263273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6288658 0.5001422 0.3901176 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 410.4222874529 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001668 -0.000767 0.000315 Ang= 0.21 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) = -0.216850897941 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9945 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 -0.001142872 0.000898370 0.000638489 2 6 0.002985190 -0.000625283 -0.000052780 3 6 -0.000957637 0.000553756 0.001810804 4 6 -0.000167588 -0.000065484 -0.003570274 5 6 0.001395736 0.000389687 0.000517186 6 1 0.000091512 0.000555624 -0.000857453 7 1 -0.000264121 0.000217682 -0.000272127 8 1 -0.000975606 -0.000220811 0.000707654 9 8 0.000824551 -0.000790365 -0.001465303 10 8 -0.000126296 -0.001321740 -0.000083246 11 6 -0.001185293 0.000076810 0.001035873 12 1 -0.000071786 -0.000009809 -0.000357002 13 1 0.000281042 -0.000035262 0.000340292 14 1 0.000304862 0.000786809 -0.000343092 15 1 -0.000298930 0.000117243 0.001281338 16 6 -0.001247605 0.000035265 0.004970000 17 8 -0.000753079 0.000942912 -0.001420703 18 8 0.000160774 0.000028591 -0.001577090 19 6 -0.000419389 -0.002880276 -0.002670918 20 1 0.001086353 0.000249486 0.000145555 21 1 0.000224927 0.000418852 0.000150230 22 1 0.000255255 0.000677944 0.001072566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970000 RMS 0.001205224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004144106 RMS 0.001178083 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -6.13D-04 DEPred=-6.07D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D+00 6.3994D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00705 0.01230 0.01300 0.01475 Eigenvalues --- 0.01951 0.01985 0.02114 0.02482 0.02565 Eigenvalues --- 0.02858 0.03266 0.03936 0.04778 0.05513 Eigenvalues --- 0.09660 0.10372 0.10921 0.11016 0.13676 Eigenvalues --- 0.15697 0.15891 0.15999 0.16023 0.16050 Eigenvalues --- 0.16087 0.16151 0.16238 0.16454 0.19516 Eigenvalues --- 0.21919 0.21990 0.22742 0.24826 0.25025 Eigenvalues --- 0.25357 0.26403 0.29101 0.33509 0.33703 Eigenvalues --- 0.34032 0.35729 0.36563 0.37181 0.37244 Eigenvalues --- 0.37269 0.37421 0.37483 0.40041 0.40717 Eigenvalues --- 0.41467 0.42293 0.44726 0.45596 0.54741 Eigenvalues --- 0.60248 0.80810 0.85874 0.96865 2.06638 RFO step: Lambda=-7.23037412D-04 EMin= 1.32753888D-03 Quartic linear search produced a step of 0.07175. Iteration 1 RMS(Cart)= 0.09966728 RMS(Int)= 0.00315064 Iteration 2 RMS(Cart)= 0.00448418 RMS(Int)= 0.00002643 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00002605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00044 0.00004 0.00094 0.00098 2.53145 R2 2.78600 -0.00124 -0.00036 -0.00210 -0.00246 2.78354 R3 2.08250 -0.00010 -0.00020 -0.00283 -0.00303 2.07948 R4 2.77303 -0.00253 -0.00048 -0.00623 -0.00671 2.76632 R5 2.08648 0.00000 -0.00012 -0.00194 -0.00206 2.08441 R6 2.52566 -0.00100 0.00026 0.00170 0.00196 2.52762 R7 2.08122 -0.00062 -0.00024 -0.00182 -0.00206 2.07916 R8 2.07281 0.00026 -0.00016 -0.00323 -0.00339 2.06942 R9 2.80631 -0.00063 0.00003 -0.00061 -0.00058 2.80573 R10 2.29293 -0.00085 0.00016 -0.00010 0.00006 2.29299 R11 2.60825 0.00090 -0.00014 0.00040 0.00026 2.60851 R12 2.74096 0.00123 0.00006 0.00232 0.00238 2.74334 R13 2.07037 0.00013 -0.00018 -0.00138 -0.00156 2.06881 R14 2.06706 0.00040 -0.00014 -0.00064 -0.00078 2.06627 R15 2.06577 0.00089 0.00007 0.00184 0.00191 2.06768 R16 2.61420 -0.00259 -0.00017 -0.00266 -0.00283 2.61137 R17 2.28114 0.00090 -0.00011 0.00013 0.00002 2.28115 R18 2.74125 -0.00187 -0.00070 -0.00916 -0.00986 2.73140 R19 2.07482 -0.00092 -0.00005 -0.00261 -0.00266 2.07216 R20 2.06929 -0.00030 -0.00019 -0.00102 -0.00121 2.06808 R21 2.06680 0.00121 -0.00023 -0.00022 -0.00045 2.06635 A1 2.22808 -0.00388 -0.00062 -0.01256 -0.01319 2.21489 A2 2.09214 0.00165 0.00039 0.00664 0.00702 2.09917 A3 1.96288 0.00223 0.00023 0.00592 0.00614 1.96902 A4 2.25801 -0.00414 -0.00081 -0.01335 -0.01417 2.24384 A5 2.06032 0.00184 0.00040 0.00632 0.00671 2.06703 A6 1.96399 0.00231 0.00037 0.00718 0.00755 1.97154 A7 2.18586 -0.00198 0.00042 0.00367 0.00404 2.18990 A8 1.99464 0.00040 0.00022 -0.00099 -0.00081 1.99382 A9 2.10263 0.00158 -0.00062 -0.00280 -0.00346 2.09917 A10 2.14189 0.00012 0.00023 0.00519 0.00529 2.14718 A11 2.12851 0.00035 -0.00130 -0.01003 -0.01145 2.11706 A12 2.01256 -0.00045 0.00107 0.00544 0.00639 2.01894 A13 2.30792 -0.00227 -0.00032 -0.00696 -0.00729 2.30063 A14 1.87208 0.00088 0.00037 0.00440 0.00476 1.87685 A15 2.10310 0.00140 -0.00003 0.00261 0.00257 2.10567 A16 2.03837 0.00052 -0.00015 0.00022 0.00007 2.03844 A17 1.79250 -0.00033 0.00004 -0.00021 -0.00017 1.79233 A18 1.90205 0.00011 -0.00002 0.00013 0.00011 1.90217 A19 1.92730 -0.00034 -0.00010 -0.00235 -0.00245 1.92485 A20 1.94823 0.00037 0.00001 0.00140 0.00141 1.94964 A21 1.95451 0.00005 -0.00007 -0.00073 -0.00080 1.95372 A22 1.93404 0.00009 0.00012 0.00155 0.00167 1.93572 A23 2.05243 -0.00021 -0.00005 0.00316 0.00311 2.05553 A24 2.22501 -0.00106 0.00032 -0.00273 -0.00242 2.22259 A25 2.00574 0.00126 -0.00026 -0.00043 -0.00070 2.00504 A26 2.10976 -0.00343 -0.00077 -0.01262 -0.01339 2.09637 A27 1.95994 -0.00064 -0.00021 -0.00671 -0.00692 1.95301 A28 1.89396 0.00024 0.00017 0.00787 0.00805 1.90201 A29 1.78417 0.00031 -0.00011 0.00099 0.00088 1.78504 A30 1.92276 0.00053 -0.00002 -0.00235 -0.00236 1.92040 A31 1.94475 -0.00001 0.00023 0.00244 0.00267 1.94742 A32 1.95438 -0.00047 -0.00007 -0.00196 -0.00203 1.95235 D1 0.05316 -0.00031 -0.00098 -0.00790 -0.00888 0.04428 D2 -3.13677 0.00016 -0.00256 -0.00347 -0.00604 3.14038 D3 -3.07357 -0.00051 0.00051 -0.00749 -0.00698 -3.08055 D4 0.01969 -0.00005 -0.00107 -0.00307 -0.00414 0.01555 D5 0.01691 0.00045 0.00178 0.04282 0.04461 0.06152 D6 -3.13805 0.00044 0.00263 0.04683 0.04945 -3.08860 D7 -3.13863 0.00065 0.00038 0.04246 0.04285 -3.09578 D8 -0.01040 0.00063 0.00123 0.04646 0.04769 0.03729 D9 -0.64460 0.00022 -0.00848 -0.04796 -0.05645 -0.70105 D10 2.50872 0.00014 -0.00530 -0.03680 -0.04209 2.46663 D11 2.54317 -0.00023 -0.00697 -0.05220 -0.05918 2.48399 D12 -0.58669 -0.00031 -0.00379 -0.04105 -0.04483 -0.63152 D13 -0.04059 0.00108 -0.00109 0.01863 0.01754 -0.02305 D14 3.12503 0.00021 0.00225 -0.01285 -0.01062 3.11441 D15 3.08860 0.00115 -0.00447 0.00686 0.00240 3.09100 D16 -0.02897 0.00028 -0.00112 -0.02463 -0.02575 -0.05472 D17 -2.25566 0.00044 -0.00032 0.17483 0.17451 -2.08115 D18 0.88174 0.00122 -0.00181 0.17473 0.17292 1.05466 D19 0.90829 -0.00038 0.00279 0.14551 0.14831 1.05660 D20 -2.23749 0.00041 0.00130 0.14541 0.14672 -2.09077 D21 3.10791 0.00047 -0.00041 0.01084 0.01042 3.11834 D22 -0.04517 0.00042 0.00032 0.01419 0.01452 -0.03064 D23 2.98021 -0.00019 0.00042 0.00262 0.00304 2.98325 D24 -1.23491 0.00012 0.00044 0.00418 0.00462 -1.23029 D25 0.89335 0.00009 0.00052 0.00469 0.00521 0.89856 D26 0.06137 0.00086 -0.00083 -0.02285 -0.02368 0.03769 D27 -3.07656 0.00018 0.00048 -0.02275 -0.02227 -3.09884 D28 -0.77216 -0.00049 -0.00052 -0.04989 -0.05040 -0.82257 D29 1.35754 -0.00007 -0.00057 -0.05176 -0.05235 1.30520 D30 -2.85829 -0.00035 -0.00063 -0.05013 -0.05075 -2.90905 Item Value Threshold Converged? Maximum Force 0.004144 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.345701 0.001800 NO RMS Displacement 0.100561 0.001200 NO Predicted change in Energy=-4.103293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062044 1.906989 -1.298349 2 6 0 1.173784 1.647690 -1.745544 3 6 0 2.433803 2.291474 -1.370289 4 6 0 2.603669 3.601446 -1.160100 5 6 0 -0.454633 2.956533 -0.342304 6 1 0 -0.913152 1.295634 -1.634155 7 1 0 1.309772 0.821970 -2.464121 8 1 0 3.287149 1.601613 -1.290120 9 8 0 0.182627 3.832897 0.203794 10 8 0 -1.809020 2.823319 -0.111453 11 6 0 -2.405839 3.749009 0.834259 12 1 0 -3.477023 3.556374 0.716072 13 1 0 -2.059153 3.501569 1.841314 14 1 0 -2.144461 4.778973 0.573379 15 1 0 1.797096 4.333522 -1.272919 16 6 0 3.919519 4.152311 -0.748386 17 8 0 3.990857 4.811146 0.464230 18 8 0 4.961628 4.089622 -1.354400 19 6 0 2.821072 4.906033 1.307889 20 1 0 1.933628 5.215885 0.743238 21 1 0 2.644082 3.935378 1.781361 22 1 0 3.120185 5.665479 2.035515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339585 0.000000 3 C 2.526312 1.463872 0.000000 4 C 3.161696 2.490879 1.337558 0.000000 5 C 1.472987 2.516722 3.137215 3.230777 0.000000 6 H 1.100411 2.119352 3.501918 4.231965 2.153532 7 H 2.101945 1.103023 2.149268 3.331685 3.488781 8 H 3.363096 2.162371 1.100243 2.117400 4.090855 9 O 2.454673 3.091510 3.149843 2.788409 1.213399 10 O 2.302239 3.598537 4.457473 4.601844 1.380363 11 C 3.665301 4.887189 5.514215 5.393924 2.412369 12 H 4.294234 5.597555 6.394586 6.363715 3.258038 13 H 4.048285 5.172455 5.653793 5.546204 2.764007 14 H 4.011000 5.117918 5.561115 5.190016 2.648638 15 H 3.056977 2.797425 2.141223 1.095090 2.798648 16 C 4.603995 3.847923 2.461063 1.484730 4.552801 17 O 5.288366 4.777704 3.484053 2.454814 4.883899 18 O 5.477618 4.523692 3.102175 2.415789 5.625310 19 C 4.909083 4.759602 3.762783 2.800033 4.153785 20 H 4.370306 4.416267 3.642712 2.584195 3.462206 21 H 4.574067 4.453577 3.560833 2.960631 3.882025 22 H 5.947056 5.850428 4.842988 3.839138 5.076587 6 7 8 9 10 6 H 0.000000 7 H 2.419627 0.000000 8 H 4.225460 2.428197 0.000000 9 O 3.319109 4.177787 4.104688 0.000000 10 O 2.335598 4.389454 5.371476 2.255058 0.000000 11 C 3.786850 5.766510 6.444719 2.665460 1.451712 12 H 4.148246 6.364275 7.321197 3.705662 2.001100 13 H 4.272979 6.088241 6.480637 2.795859 2.082280 14 H 4.303833 6.067620 6.562822 2.539093 2.099071 15 H 4.087138 3.739979 3.111893 2.244509 4.078454 16 C 5.683300 4.565709 2.683175 3.869500 5.915071 17 O 6.388376 5.628231 3.724788 3.940484 6.158039 18 O 6.511349 5.024448 2.999700 5.033162 6.999293 19 C 5.969508 5.761220 4.229192 3.054839 5.271621 20 H 5.396714 5.475659 4.362285 2.295575 4.523526 21 H 5.593559 5.431188 3.910753 2.925402 4.964829 22 H 6.987834 6.854480 5.253830 3.916990 6.081481 11 12 13 14 15 11 C 0.000000 12 H 1.094766 0.000000 13 H 1.093424 1.810947 0.000000 14 H 1.094167 1.814065 1.801859 0.000000 15 H 4.737776 5.690025 5.026058 4.375285 0.000000 16 C 6.532807 7.563637 6.547864 6.237918 2.193776 17 O 6.494826 7.576748 6.341449 6.136374 2.838732 18 O 7.693231 8.705288 7.736262 7.395136 3.174962 19 C 5.374349 6.468217 5.106238 5.021173 2.834937 20 H 4.581592 5.659493 4.481847 4.104943 2.205016 21 H 5.141345 6.224661 4.723579 5.010092 3.194453 22 H 5.970997 7.050703 5.616562 5.535362 3.803999 16 17 18 19 20 16 C 0.000000 17 O 1.381879 0.000000 18 O 1.207135 2.184126 0.000000 19 C 2.450091 1.445393 3.512305 0.000000 20 H 2.701832 2.115148 3.851926 1.096539 0.000000 21 H 2.841376 2.077404 3.902282 1.094382 1.795033 22 H 3.267830 1.989194 4.167224 1.093465 1.811086 21 22 21 H 0.000000 22 H 1.812325 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640423 1.622932 -0.119984 2 6 0 -0.449420 2.223541 -0.243550 3 6 0 0.878120 1.611108 -0.317603 4 6 0 1.292413 0.566190 0.407358 5 6 0 -1.892046 0.178748 0.023922 6 1 0 -2.565979 2.217935 -0.134929 7 1 0 -0.422952 3.321618 -0.344483 8 1 0 1.562930 2.101508 -1.025472 9 8 0 -1.139220 -0.767979 0.120344 10 8 0 -3.259939 -0.004470 0.050422 11 6 0 -3.735064 -1.372015 0.157870 12 1 0 -4.808753 -1.241062 0.326858 13 1 0 -3.534246 -1.893267 -0.782100 14 1 0 -3.247904 -1.878058 0.996797 15 1 0 0.664632 0.073707 1.157408 16 6 0 2.652333 -0.003377 0.232338 17 8 0 2.751446 -1.322590 -0.166966 18 8 0 3.708157 0.558853 0.394534 19 6 0 1.557160 -2.087694 -0.445281 20 1 0 0.803513 -1.970509 0.342552 21 1 0 1.146031 -1.768114 -1.407837 22 1 0 1.940741 -3.110866 -0.485897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6474585 0.5061133 0.3976624 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 411.7653123089 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001211 -0.000725 0.003098 Ang= -0.39 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) = -0.217347319084 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9945 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 -0.000786425 0.000413492 -0.000020082 2 6 0.000298297 -0.000561396 -0.000254143 3 6 0.001705381 0.002595307 0.000710039 4 6 -0.000819221 -0.003223801 -0.001435516 5 6 0.000445606 0.000356091 0.001245235 6 1 -0.000073044 0.000176465 -0.000846705 7 1 -0.000242178 0.000041525 -0.000405985 8 1 -0.000650367 -0.000806832 0.001020394 9 8 -0.000049670 -0.000370395 -0.000919628 10 8 0.000200885 -0.000689838 -0.000014635 11 6 -0.000288779 0.000195959 0.000338286 12 1 -0.000413450 -0.000159280 -0.000352254 13 1 0.000314733 0.000019531 0.000430119 14 1 0.000180309 0.000337449 -0.000151877 15 1 -0.000290897 0.000721299 0.000622532 16 6 0.001160529 0.000606525 0.002474908 17 8 0.000879842 0.000826536 -0.002334766 18 8 0.000294266 -0.000188945 -0.001872942 19 6 -0.002086805 -0.002131315 -0.000246981 20 1 0.000022401 0.000918306 0.000164922 21 1 0.000144035 0.000055239 0.000495844 22 1 0.000054554 0.000868079 0.001353234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223801 RMS 0.000985279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002522412 RMS 0.000702148 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -4.96D-04 DEPred=-4.10D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D+00 1.1018D+00 Trust test= 1.21D+00 RLast= 3.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00543 0.01200 0.01301 0.01475 Eigenvalues --- 0.01878 0.02011 0.02149 0.02440 0.02558 Eigenvalues --- 0.02783 0.03137 0.03923 0.04810 0.05434 Eigenvalues --- 0.09515 0.10398 0.10940 0.11008 0.13960 Eigenvalues --- 0.15657 0.15880 0.15949 0.16000 0.16032 Eigenvalues --- 0.16066 0.16167 0.16227 0.16507 0.21062 Eigenvalues --- 0.21679 0.22025 0.22711 0.24479 0.24959 Eigenvalues --- 0.25906 0.26912 0.29538 0.33565 0.33703 Eigenvalues --- 0.33991 0.35666 0.36830 0.37151 0.37205 Eigenvalues --- 0.37303 0.37372 0.37510 0.40218 0.41012 Eigenvalues --- 0.42079 0.44567 0.45572 0.49870 0.54125 Eigenvalues --- 0.61694 0.80524 0.85805 0.96489 2.07077 RFO step: Lambda=-4.97999607D-04 EMin= 1.18031930D-03 Quartic linear search produced a step of 0.50226. Iteration 1 RMS(Cart)= 0.08668955 RMS(Int)= 0.00314001 Iteration 2 RMS(Cart)= 0.00591833 RMS(Int)= 0.00003380 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00003245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.00039 0.00049 0.00135 0.00184 2.53329 R2 2.78354 0.00005 -0.00123 0.00007 -0.00116 2.78238 R3 2.07948 0.00022 -0.00152 -0.00059 -0.00212 2.07736 R4 2.76632 0.00071 -0.00337 0.00077 -0.00260 2.76372 R5 2.08441 0.00020 -0.00104 -0.00010 -0.00114 2.08328 R6 2.52762 -0.00172 0.00099 -0.00227 -0.00128 2.52634 R7 2.07916 0.00008 -0.00103 -0.00002 -0.00105 2.07811 R8 2.06942 0.00063 -0.00170 0.00134 -0.00036 2.06906 R9 2.80573 0.00078 -0.00029 0.00340 0.00311 2.80884 R10 2.29299 -0.00071 0.00003 -0.00067 -0.00064 2.29235 R11 2.60851 0.00008 0.00013 -0.00117 -0.00104 2.60747 R12 2.74334 0.00051 0.00119 0.00206 0.00325 2.74659 R13 2.06881 0.00047 -0.00078 0.00087 0.00009 2.06889 R14 2.06627 0.00049 -0.00039 0.00102 0.00062 2.06690 R15 2.06768 0.00040 0.00096 0.00175 0.00271 2.07038 R16 2.61137 -0.00029 -0.00142 -0.00135 -0.00277 2.60860 R17 2.28115 0.00120 0.00001 0.00173 0.00174 2.28289 R18 2.73140 0.00252 -0.00495 0.00400 -0.00095 2.73045 R19 2.07216 0.00016 -0.00134 0.00016 -0.00118 2.07098 R20 2.06808 0.00014 -0.00061 -0.00008 -0.00069 2.06739 R21 2.06635 0.00152 -0.00023 0.00416 0.00394 2.07029 A1 2.21489 -0.00083 -0.00662 -0.00548 -0.01210 2.20279 A2 2.09917 0.00006 0.00353 0.00114 0.00466 2.10383 A3 1.96902 0.00077 0.00308 0.00428 0.00736 1.97638 A4 2.24384 -0.00053 -0.00712 -0.00338 -0.01051 2.23333 A5 2.06703 0.00003 0.00337 0.00031 0.00367 2.07070 A6 1.97154 0.00052 0.00379 0.00335 0.00713 1.97867 A7 2.18990 -0.00154 0.00203 -0.00369 -0.00178 2.18813 A8 1.99382 -0.00003 -0.00041 -0.00286 -0.00338 1.99044 A9 2.09917 0.00157 -0.00174 0.00611 0.00425 2.10342 A10 2.14718 -0.00023 0.00266 0.00361 0.00616 2.15334 A11 2.11706 0.00151 -0.00575 0.00017 -0.00569 2.11137 A12 2.01894 -0.00128 0.00321 -0.00367 -0.00057 2.01837 A13 2.30063 -0.00064 -0.00366 -0.00406 -0.00773 2.29291 A14 1.87685 0.00013 0.00239 0.00084 0.00322 1.88007 A15 2.10567 0.00051 0.00129 0.00323 0.00452 2.11019 A16 2.03844 0.00020 0.00004 0.00088 0.00092 2.03936 A17 1.79233 -0.00037 -0.00008 -0.00258 -0.00266 1.78967 A18 1.90217 0.00012 0.00006 0.00095 0.00100 1.90317 A19 1.92485 -0.00018 -0.00123 -0.00234 -0.00357 1.92128 A20 1.94964 0.00032 0.00071 0.00320 0.00390 1.95354 A21 1.95372 0.00010 -0.00040 0.00023 -0.00017 1.95354 A22 1.93572 -0.00002 0.00084 0.00028 0.00112 1.93683 A23 2.05553 -0.00016 0.00156 -0.00241 -0.00085 2.05468 A24 2.22259 -0.00144 -0.00121 -0.00489 -0.00611 2.21649 A25 2.00504 0.00160 -0.00035 0.00732 0.00697 2.01201 A26 2.09637 0.00022 -0.00673 -0.00434 -0.01106 2.08531 A27 1.95301 0.00015 -0.00348 -0.00133 -0.00481 1.94821 A28 1.90201 0.00029 0.00404 0.00681 0.01085 1.91285 A29 1.78504 0.00040 0.00044 0.00137 0.00181 1.78685 A30 1.92040 0.00045 -0.00119 0.00377 0.00258 1.92298 A31 1.94742 -0.00065 0.00134 -0.00472 -0.00338 1.94404 A32 1.95235 -0.00065 -0.00102 -0.00598 -0.00702 1.94533 D1 0.04428 -0.00040 -0.00446 -0.02176 -0.02622 0.01806 D2 3.14038 -0.00008 -0.00303 -0.01347 -0.01650 3.12388 D3 -3.08055 -0.00044 -0.00350 -0.01714 -0.02064 -3.10119 D4 0.01555 -0.00012 -0.00208 -0.00884 -0.01092 0.00463 D5 0.06152 0.00048 0.02241 0.03960 0.06201 0.12353 D6 -3.08860 0.00031 0.02484 0.04012 0.06495 -3.02365 D7 -3.09578 0.00052 0.02152 0.03525 0.05678 -3.03900 D8 0.03729 0.00034 0.02395 0.03577 0.05972 0.09700 D9 -0.70105 -0.00017 -0.02835 -0.05150 -0.07982 -0.78087 D10 2.46663 -0.00012 -0.02114 -0.03202 -0.05319 2.41344 D11 2.48399 -0.00047 -0.02972 -0.05937 -0.08907 2.39492 D12 -0.63152 -0.00042 -0.02251 -0.03989 -0.06244 -0.69396 D13 -0.02305 0.00082 0.00881 0.01907 0.02788 0.00483 D14 3.11441 0.00103 -0.00533 0.05380 0.04851 -3.12027 D15 3.09100 0.00073 0.00121 -0.00163 -0.00047 3.09053 D16 -0.05472 0.00095 -0.01293 0.03310 0.02016 -0.03456 D17 -2.08115 -0.00027 0.08765 0.05915 0.14682 -1.93433 D18 1.05466 0.00045 0.08685 0.06424 0.15110 1.20576 D19 1.05660 -0.00007 0.07449 0.09148 0.16595 1.22255 D20 -2.09077 0.00066 0.07369 0.09656 0.17023 -1.92055 D21 3.11834 0.00036 0.00523 0.01564 0.02086 3.13920 D22 -0.03064 0.00020 0.00729 0.01605 0.02336 -0.00728 D23 2.98325 -0.00013 0.00153 0.00041 0.00195 2.98520 D24 -1.23029 0.00010 0.00232 0.00318 0.00550 -1.22480 D25 0.89856 0.00003 0.00262 0.00265 0.00526 0.90382 D26 0.03769 0.00058 -0.01189 -0.00002 -0.01190 0.02579 D27 -3.09884 -0.00005 -0.01119 -0.00445 -0.01564 -3.11448 D28 -0.82257 -0.00085 -0.02531 -0.06288 -0.08819 -0.91075 D29 1.30520 0.00001 -0.02629 -0.05431 -0.08061 1.22459 D30 -2.90905 -0.00040 -0.02549 -0.05748 -0.08297 -2.99201 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.337780 0.001800 NO RMS Displacement 0.087295 0.001200 NO Predicted change in Energy=-3.453351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061890 1.911206 -1.293509 2 6 0 1.188427 1.643731 -1.696322 3 6 0 2.426023 2.308980 -1.290498 4 6 0 2.596969 3.631089 -1.190253 5 6 0 -0.464821 2.968888 -0.351791 6 1 0 -0.905919 1.304726 -1.651613 7 1 0 1.350669 0.807429 -2.396045 8 1 0 3.265955 1.622145 -1.111374 9 8 0 0.166728 3.868096 0.162098 10 8 0 -1.810085 2.808264 -0.090365 11 6 0 -2.417915 3.756166 0.828598 12 1 0 -3.484206 3.525211 0.737520 13 1 0 -2.043295 3.564791 1.838219 14 1 0 -2.193061 4.781470 0.514699 15 1 0 1.806851 4.358493 -1.403338 16 6 0 3.909400 4.204753 -0.793081 17 8 0 3.997535 4.810425 0.444225 18 8 0 4.929805 4.201512 -1.439734 19 6 0 2.839253 4.835756 1.307623 20 1 0 1.958744 5.233738 0.790569 21 1 0 2.635429 3.826685 1.677899 22 1 0 3.162950 5.501313 2.115386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340558 0.000000 3 C 2.519513 1.462495 0.000000 4 C 3.168311 2.487908 1.336879 0.000000 5 C 1.472371 2.509389 3.110246 3.242852 0.000000 6 H 1.099292 2.122077 3.498681 4.230254 2.157207 7 H 2.104574 1.102422 2.152504 3.313647 3.485237 8 H 3.345338 2.158415 1.099688 2.118873 4.038487 9 O 2.449587 3.073336 3.105687 2.791253 1.213059 10 O 2.304009 3.595318 4.431052 4.616159 1.379811 11 C 3.668524 4.882961 5.481666 5.407445 2.414063 12 H 4.294455 5.594378 6.365760 6.380299 3.257727 13 H 4.058082 5.160182 5.598280 5.541487 2.764566 14 H 4.006236 5.115514 5.541470 5.212928 2.650108 15 H 3.081148 2.799682 2.143971 1.094900 2.863084 16 C 4.613234 3.844265 2.458005 1.486375 4.566827 17 O 5.282436 4.743520 3.425806 2.454371 4.892599 18 O 5.493988 4.539382 3.142112 2.414487 5.639589 19 C 4.871910 4.683795 3.647683 2.783757 4.141951 20 H 4.411979 4.434655 3.619862 2.626684 3.508305 21 H 4.446780 4.271355 3.340459 2.875071 3.803552 22 H 5.908386 5.771378 4.725897 3.839963 5.065655 6 7 8 9 10 6 H 0.000000 7 H 2.427689 0.000000 8 H 4.218667 2.445907 0.000000 9 O 3.318281 4.160949 4.033762 0.000000 10 O 2.348540 4.394299 5.311829 2.257160 0.000000 11 C 3.800939 5.770234 6.373690 2.671541 1.453433 12 H 4.157653 6.370368 7.252913 3.711874 2.000522 13 H 4.310504 6.086955 6.376685 2.790265 2.084743 14 H 4.293879 6.068233 6.513548 2.554836 2.099122 15 H 4.092219 3.715323 3.114776 2.319716 4.148414 16 C 5.686346 4.545152 2.680522 3.877279 5.929292 17 O 6.381719 5.576469 3.622186 3.955080 6.166270 18 O 6.518584 5.024395 3.086964 5.036261 7.013419 19 C 5.937303 5.671019 4.044863 3.064471 5.261315 20 H 5.441295 5.487848 4.286000 2.339075 4.567608 21 H 5.476046 5.231016 3.610763 2.897214 4.891475 22 H 6.953943 6.757952 5.046834 3.931930 6.070332 11 12 13 14 15 11 C 0.000000 12 H 1.094812 0.000000 13 H 1.093754 1.813651 0.000000 14 H 1.095601 1.815184 1.804007 0.000000 15 H 4.815910 5.768269 5.095221 4.456128 0.000000 16 C 6.547213 7.580893 6.539715 6.267609 2.194712 17 O 6.512850 7.596990 6.323484 6.191065 2.901177 18 O 7.702769 8.717419 7.731397 7.408872 3.127108 19 C 5.388209 6.482954 5.073082 5.094690 2.939888 20 H 4.619503 5.705049 4.460859 4.185467 2.366929 21 H 5.124702 6.198801 4.688789 5.057564 3.234715 22 H 5.987271 7.070232 5.561648 5.636242 3.940363 16 17 18 19 20 16 C 0.000000 17 O 1.380411 0.000000 18 O 1.208055 2.188425 0.000000 19 C 2.440561 1.444892 3.510077 0.000000 20 H 2.715109 2.110881 3.855768 1.095916 0.000000 21 H 2.805652 2.084473 3.888996 1.094016 1.795844 22 H 3.270694 1.991642 4.177336 1.095549 1.810207 21 22 21 H 0.000000 22 H 1.809434 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639055 1.621754 -0.121806 2 6 0 -0.440441 2.196467 -0.295365 3 6 0 0.865773 1.544426 -0.382198 4 6 0 1.299339 0.569904 0.423764 5 6 0 -1.897539 0.181603 0.042604 6 1 0 -2.554280 2.230608 -0.111709 7 1 0 -0.392433 3.290431 -0.422936 8 1 0 1.523184 1.959973 -1.159658 9 8 0 -1.142407 -0.758879 0.172149 10 8 0 -3.264976 -0.002739 0.039015 11 6 0 -3.743768 -1.367009 0.187314 12 1 0 -4.821620 -1.227639 0.319310 13 1 0 -3.512807 -1.927242 -0.723231 14 1 0 -3.281348 -1.834821 1.063476 15 1 0 0.702056 0.154573 1.242031 16 6 0 2.660055 -0.006420 0.263725 17 8 0 2.757662 -1.305344 -0.193224 18 8 0 3.712738 0.541228 0.490301 19 6 0 1.555261 -2.034654 -0.524963 20 1 0 0.829313 -2.011209 0.295696 21 1 0 1.111475 -1.616779 -1.433427 22 1 0 1.934572 -3.048459 -0.693932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6725113 0.5021479 0.3997141 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 411.9467157469 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000220 0.000314 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) = -0.217737932916 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9945 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 0.000546883 -0.000637775 -0.000533804 2 6 -0.002803369 -0.000199856 0.000314720 3 6 0.002927408 0.001905652 -0.000927622 4 6 0.000037390 -0.003153879 -0.001620820 5 6 0.000413584 0.000503398 0.001305747 6 1 -0.000115501 0.000005762 -0.000518725 7 1 0.000071058 0.000214913 -0.000465262 8 1 -0.000492374 -0.000660229 0.001448580 9 8 -0.000288074 0.000317225 -0.000488109 10 8 -0.000164076 0.000228956 0.000258245 11 6 0.000530314 0.000094046 -0.000517526 12 1 -0.000328858 -0.000130303 -0.000066153 13 1 0.000131258 0.000068532 0.000093519 14 1 -0.000004758 -0.000305521 0.000214651 15 1 -0.000239199 0.000373282 0.001090045 16 6 0.002103791 0.000609557 0.000453019 17 8 0.001135180 0.000953622 -0.001820393 18 8 -0.001312754 0.000052583 -0.000242420 19 6 -0.002315814 -0.001078067 0.001636678 20 1 -0.000164085 0.000661502 -0.000278020 21 1 0.000201712 -0.000197002 0.000160442 22 1 0.000130285 0.000373603 0.000503207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153879 RMS 0.000995843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003310319 RMS 0.000851005 Search for a local minimum. Step number 18 out of a maximum of 93 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 17 18 DE= -3.91D-04 DEPred=-3.45D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D+00 1.2206D+00 Trust test= 1.13D+00 RLast= 4.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00409 0.01183 0.01302 0.01488 Eigenvalues --- 0.01826 0.02009 0.02146 0.02450 0.02580 Eigenvalues --- 0.02681 0.03223 0.04205 0.04800 0.05339 Eigenvalues --- 0.09510 0.10416 0.10945 0.11022 0.13892 Eigenvalues --- 0.15294 0.15894 0.15957 0.16020 0.16044 Eigenvalues --- 0.16095 0.16170 0.16223 0.16587 0.21205 Eigenvalues --- 0.21576 0.22317 0.22651 0.24833 0.25189 Eigenvalues --- 0.25882 0.26961 0.29354 0.33596 0.33707 Eigenvalues --- 0.34017 0.35915 0.36768 0.37156 0.37207 Eigenvalues --- 0.37321 0.37399 0.37502 0.40218 0.40961 Eigenvalues --- 0.42429 0.44610 0.45614 0.48685 0.53775 Eigenvalues --- 0.61111 0.80653 0.85792 0.96904 2.06656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.08930760D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30090 -0.30090 Iteration 1 RMS(Cart)= 0.06417577 RMS(Int)= 0.00149528 Iteration 2 RMS(Cart)= 0.00319709 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00001788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53329 -0.00072 0.00055 -0.00041 0.00015 2.53343 R2 2.78238 0.00099 -0.00035 0.00198 0.00163 2.78401 R3 2.07736 0.00025 -0.00064 -0.00052 -0.00116 2.07620 R4 2.76372 0.00174 -0.00078 0.00351 0.00272 2.76644 R5 2.08328 0.00014 -0.00034 -0.00033 -0.00067 2.08261 R6 2.52634 -0.00145 -0.00039 -0.00219 -0.00257 2.52376 R7 2.07811 0.00027 -0.00032 -0.00026 -0.00057 2.07754 R8 2.06906 0.00021 -0.00011 0.00068 0.00057 2.06963 R9 2.80884 0.00045 0.00094 0.00097 0.00190 2.81075 R10 2.29235 -0.00012 -0.00019 0.00009 -0.00010 2.29225 R11 2.60747 -0.00016 -0.00031 -0.00207 -0.00238 2.60509 R12 2.74659 -0.00049 0.00098 -0.00014 0.00084 2.74743 R13 2.06889 0.00035 0.00003 0.00084 0.00086 2.06975 R14 2.06690 0.00012 0.00019 0.00018 0.00037 2.06726 R15 2.07038 -0.00035 0.00082 -0.00008 0.00074 2.07112 R16 2.60860 0.00043 -0.00083 -0.00256 -0.00339 2.60521 R17 2.28289 -0.00098 0.00052 -0.00224 -0.00172 2.28118 R18 2.73045 0.00293 -0.00028 0.00404 0.00376 2.73421 R19 2.07098 0.00050 -0.00035 0.00086 0.00051 2.07149 R20 2.06739 0.00020 -0.00021 -0.00027 -0.00047 2.06692 R21 2.07029 0.00064 0.00118 0.00215 0.00333 2.07362 A1 2.20279 -0.00082 -0.00364 -0.00333 -0.00697 2.19582 A2 2.10383 0.00019 0.00140 0.00055 0.00195 2.10578 A3 1.97638 0.00063 0.00221 0.00276 0.00497 1.98135 A4 2.23333 -0.00096 -0.00316 -0.00311 -0.00629 2.22705 A5 2.07070 0.00059 0.00110 0.00230 0.00339 2.07409 A6 1.97867 0.00038 0.00215 0.00094 0.00308 1.98175 A7 2.18813 -0.00310 -0.00053 -0.01039 -0.01096 2.17717 A8 1.99044 0.00104 -0.00102 0.00193 0.00088 1.99132 A9 2.10342 0.00210 0.00128 0.00911 0.01035 2.11377 A10 2.15334 -0.00128 0.00185 0.00052 0.00232 2.15566 A11 2.11137 0.00331 -0.00171 0.00748 0.00571 2.11708 A12 2.01837 -0.00202 -0.00017 -0.00769 -0.00792 2.01045 A13 2.29291 0.00009 -0.00232 -0.00023 -0.00255 2.29036 A14 1.88007 0.00004 0.00097 -0.00006 0.00091 1.88098 A15 2.11019 -0.00014 0.00136 0.00029 0.00165 2.11184 A16 2.03936 -0.00029 0.00028 -0.00072 -0.00044 2.03892 A17 1.78967 -0.00007 -0.00080 -0.00097 -0.00177 1.78789 A18 1.90317 -0.00002 0.00030 -0.00003 0.00027 1.90344 A19 1.92128 0.00009 -0.00107 -0.00095 -0.00203 1.91926 A20 1.95354 0.00008 0.00117 0.00181 0.00298 1.95652 A21 1.95354 0.00007 -0.00005 0.00073 0.00068 1.95422 A22 1.93683 -0.00014 0.00034 -0.00067 -0.00033 1.93650 A23 2.05468 -0.00069 -0.00026 -0.00812 -0.00842 2.04626 A24 2.21649 -0.00053 -0.00184 0.00050 -0.00138 2.21511 A25 2.01201 0.00122 0.00210 0.00764 0.00969 2.02171 A26 2.08531 0.00032 -0.00333 -0.01019 -0.01352 2.07179 A27 1.94821 -0.00028 -0.00145 -0.00664 -0.00809 1.94011 A28 1.91285 -0.00006 0.00326 0.00298 0.00624 1.91910 A29 1.78685 0.00003 0.00054 -0.00108 -0.00055 1.78630 A30 1.92298 0.00049 0.00078 0.00464 0.00542 1.92840 A31 1.94404 -0.00017 -0.00102 0.00014 -0.00089 1.94315 A32 1.94533 -0.00006 -0.00211 -0.00055 -0.00266 1.94267 D1 0.01806 0.00003 -0.00789 -0.00766 -0.01555 0.00251 D2 3.12388 0.00026 -0.00496 -0.00305 -0.00801 3.11586 D3 -3.10119 -0.00012 -0.00621 -0.00663 -0.01284 -3.11403 D4 0.00463 0.00011 -0.00329 -0.00202 -0.00531 -0.00068 D5 0.12353 0.00039 0.01866 0.03911 0.05777 0.18130 D6 -3.02365 0.00011 0.01954 0.04039 0.05993 -2.96372 D7 -3.03900 0.00053 0.01708 0.03812 0.05521 -2.98380 D8 0.09700 0.00025 0.01797 0.03940 0.05737 0.15437 D9 -0.78087 0.00040 -0.02402 -0.04460 -0.06862 -0.84950 D10 2.41344 -0.00050 -0.01601 -0.05919 -0.07520 2.33824 D11 2.39492 0.00018 -0.02680 -0.04904 -0.07584 2.31908 D12 -0.69396 -0.00072 -0.01879 -0.06363 -0.08242 -0.77637 D13 0.00483 0.00023 0.00839 0.01921 0.02761 0.03244 D14 -3.12027 -0.00046 0.01460 -0.00431 0.01027 -3.10999 D15 3.09053 0.00114 -0.00014 0.03443 0.03430 3.12483 D16 -0.03456 0.00045 0.00607 0.01091 0.01696 -0.01760 D17 -1.93433 -0.00005 0.04418 0.02426 0.06843 -1.86589 D18 1.20576 0.00073 0.04547 0.04132 0.08676 1.29252 D19 1.22255 -0.00069 0.04993 0.00241 0.05238 1.27493 D20 -1.92055 0.00008 0.05122 0.01948 0.07070 -1.84985 D21 3.13920 0.00006 0.00628 -0.00371 0.00256 -3.14143 D22 -0.00728 -0.00019 0.00703 -0.00260 0.00444 -0.00285 D23 2.98520 0.00003 0.00059 0.00376 0.00435 2.98955 D24 -1.22480 0.00007 0.00165 0.00532 0.00698 -1.21782 D25 0.90382 -0.00006 0.00158 0.00387 0.00546 0.90928 D26 0.02579 0.00060 -0.00358 0.03778 0.03423 0.06002 D27 -3.11448 -0.00008 -0.00471 0.02270 0.01796 -3.09652 D28 -0.91075 -0.00041 -0.02653 -0.03905 -0.06557 -0.97632 D29 1.22459 -0.00002 -0.02426 -0.03557 -0.05983 1.16475 D30 -2.99201 -0.00010 -0.02496 -0.03545 -0.06042 -3.05243 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.265351 0.001800 NO RMS Displacement 0.063140 0.001200 NO Predicted change in Energy=-2.039371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057271 1.935123 -1.305631 2 6 0 1.198157 1.651527 -1.680830 3 6 0 2.430969 2.309767 -1.244933 4 6 0 2.619959 3.631597 -1.219408 5 6 0 -0.456462 2.992074 -0.360154 6 1 0 -0.902613 1.346584 -1.687883 7 1 0 1.368298 0.816502 -2.379645 8 1 0 3.237905 1.615190 -0.970956 9 8 0 0.174505 3.902567 0.134081 10 8 0 -1.791246 2.811758 -0.066480 11 6 0 -2.392979 3.757968 0.858915 12 1 0 -3.456721 3.504533 0.797003 13 1 0 -1.986561 3.586287 1.859951 14 1 0 -2.195807 4.783531 0.526435 15 1 0 1.849441 4.358062 -1.498724 16 6 0 3.920434 4.218252 -0.798802 17 8 0 3.967947 4.826571 0.437431 18 8 0 4.947204 4.235403 -1.433351 19 6 0 2.788200 4.792736 1.274400 20 1 0 1.920713 5.213342 0.752693 21 1 0 2.583996 3.765711 1.590382 22 1 0 3.085479 5.419781 2.124419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340635 0.000000 3 C 2.517019 1.463937 0.000000 4 C 3.170651 2.480950 1.335517 0.000000 5 C 1.473236 2.505796 3.096067 3.257556 0.000000 6 H 1.098680 2.122799 3.498099 4.224840 2.160915 7 H 2.106435 1.102069 2.155615 3.292046 3.484423 8 H 3.327544 2.160050 1.099384 2.123555 3.989641 9 O 2.448944 3.067401 3.087122 2.808132 1.213006 10 O 2.304485 3.590096 4.412238 4.632506 1.378552 11 C 3.669271 4.876849 5.458382 5.428162 2.413053 12 H 4.294226 5.589381 6.345224 6.403757 3.256254 13 H 4.058252 5.140317 5.548367 5.541167 2.761007 14 H 4.005400 5.118639 5.537537 5.250384 2.649658 15 H 3.089251 2.789743 2.144318 1.095202 2.911949 16 C 4.614292 3.844066 2.461677 1.487382 4.566523 17 O 5.253677 4.715895 3.395137 2.447477 4.855606 18 O 5.509299 4.559936 3.174117 2.413798 5.647762 19 C 4.787402 4.596609 3.555248 2.756016 4.054871 20 H 4.346935 4.373860 3.561126 2.622983 3.438520 21 H 4.325995 4.134144 3.190956 2.813218 3.694250 22 H 5.812483 5.678173 4.631750 3.820404 4.961069 6 7 8 9 10 6 H 0.000000 7 H 2.432398 0.000000 8 H 4.210704 2.473405 0.000000 9 O 3.318552 4.155449 3.979651 0.000000 10 O 2.359100 4.394826 5.248067 2.257048 0.000000 11 C 3.810794 5.769549 6.296569 2.671753 1.453875 12 H 4.165919 6.371610 7.177278 3.712641 1.999838 13 H 4.333399 6.074616 6.260535 2.783678 2.085469 14 H 4.288143 6.073341 6.465740 2.558988 2.098359 15 H 4.083942 3.681055 3.119250 2.383052 4.206777 16 C 5.683197 4.536999 2.696556 3.873230 5.927715 17 O 6.352136 5.547498 3.581827 3.916121 6.122230 18 O 6.529198 5.039139 3.162440 5.034509 7.021524 19 C 5.854330 5.583779 3.916715 2.987328 5.166580 20 H 5.373956 5.426684 4.201507 2.269374 4.496364 21 H 5.362428 5.092824 3.407754 2.818721 4.774720 22 H 6.857803 6.665244 4.907086 3.838900 5.948467 11 12 13 14 15 11 C 0.000000 12 H 1.095267 0.000000 13 H 1.093949 1.816016 0.000000 14 H 1.095992 1.816301 1.804284 0.000000 15 H 4.890470 5.844162 5.156670 4.543823 0.000000 16 C 6.543628 7.581452 6.508528 6.283645 2.190536 17 O 6.463818 7.550018 6.246441 6.164547 2.907966 18 O 7.704591 8.725515 7.703524 7.427235 3.100880 19 C 5.299810 6.394248 4.959509 5.039827 2.959801 20 H 4.553827 5.642588 4.374942 4.145078 2.409453 21 H 5.030446 6.098190 4.582013 5.001445 3.230019 22 H 5.863158 6.944825 5.399743 5.554309 3.972682 16 17 18 19 20 16 C 0.000000 17 O 1.378616 0.000000 18 O 1.207147 2.192772 0.000000 19 C 2.431080 1.446881 3.507682 0.000000 20 H 2.719600 2.107165 3.859378 1.096184 0.000000 21 H 2.774718 2.090464 3.866306 1.093766 1.799250 22 H 3.268952 1.994136 4.186467 1.097312 1.811333 21 22 21 H 0.000000 22 H 1.809041 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622787 1.630766 -0.092776 2 6 0 -0.422212 2.189784 -0.301155 3 6 0 0.870134 1.512314 -0.419420 4 6 0 1.325433 0.587892 0.430140 5 6 0 -1.887099 0.190087 0.065360 6 1 0 -2.529015 2.250330 -0.048194 7 1 0 -0.359558 3.282756 -0.427812 8 1 0 1.483933 1.860534 -1.262415 9 8 0 -1.134000 -0.749581 0.211135 10 8 0 -3.252859 0.006341 0.028701 11 6 0 -3.735206 -1.358018 0.168772 12 1 0 -4.816670 -1.216765 0.269236 13 1 0 -3.475772 -1.922815 -0.731463 14 1 0 -3.297413 -1.819970 1.061036 15 1 0 0.754218 0.224001 1.290816 16 6 0 2.670322 -0.023770 0.258535 17 8 0 2.718544 -1.326332 -0.190453 18 8 0 3.736746 0.493945 0.486383 19 6 0 1.479479 -1.988361 -0.536717 20 1 0 0.774843 -1.973493 0.302859 21 1 0 1.036195 -1.514139 -1.417021 22 1 0 1.813401 -3.009592 -0.759602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6930192 0.5049072 0.4032787 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 412.7387323669 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000604 -0.001282 0.003654 Ang= -0.45 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) = -0.217960050411 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9945 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 0.001222572 -0.000596325 -0.000415314 2 6 -0.003121557 0.000054451 0.000138201 3 6 0.001949551 0.000340181 -0.000759846 4 6 0.000441501 -0.002600326 -0.000604824 5 6 0.000788878 -0.000020496 0.000741686 6 1 -0.000201230 -0.000006692 -0.000170274 7 1 0.000252373 0.000289318 -0.000406030 8 1 -0.000424171 -0.000107015 0.000663001 9 8 -0.000443739 0.000271291 -0.000558382 10 8 -0.000689585 0.000342550 0.000369016 11 6 0.000517174 0.000098344 -0.000795503 12 1 -0.000105864 -0.000007531 0.000156556 13 1 -0.000070742 0.000055244 -0.000024259 14 1 -0.000130844 -0.000408333 0.000354028 15 1 -0.000095909 0.000047565 0.000226787 16 6 0.000691563 0.000765337 -0.001392549 17 8 0.000955492 0.000511201 0.000000460 18 8 -0.000253461 0.000007791 -0.000133073 19 6 -0.000989736 0.000453908 0.002914937 20 1 -0.000349027 0.000628034 -0.000020613 21 1 0.000159051 -0.000033903 -0.000056042 22 1 -0.000102289 -0.000084594 -0.000227962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121557 RMS 0.000807037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947426 RMS 0.000949826 Search for a local minimum. Step number 19 out of a maximum of 93 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 18 19 DE= -2.22D-04 DEPred=-2.04D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D+00 8.1147D-01 Trust test= 1.09D+00 RLast= 2.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00398 0.01147 0.01304 0.01528 Eigenvalues --- 0.01838 0.02016 0.02269 0.02446 0.02584 Eigenvalues --- 0.02634 0.03245 0.04110 0.04659 0.05276 Eigenvalues --- 0.09521 0.10415 0.10938 0.11038 0.13453 Eigenvalues --- 0.15213 0.15891 0.15976 0.16021 0.16053 Eigenvalues --- 0.16102 0.16186 0.16214 0.16613 0.20079 Eigenvalues --- 0.21599 0.22153 0.22601 0.24769 0.25072 Eigenvalues --- 0.26014 0.26636 0.29335 0.33636 0.33707 Eigenvalues --- 0.34016 0.35908 0.36755 0.37155 0.37217 Eigenvalues --- 0.37286 0.37445 0.37540 0.40289 0.41010 Eigenvalues --- 0.42356 0.44632 0.45072 0.45929 0.55074 Eigenvalues --- 0.60533 0.85300 0.90981 0.97063 2.04809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-9.24794195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06790 -0.03284 -0.03506 Iteration 1 RMS(Cart)= 0.02267347 RMS(Int)= 0.00019919 Iteration 2 RMS(Cart)= 0.00024873 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53343 -0.00098 0.00007 -0.00212 -0.00204 2.53139 R2 2.78401 0.00043 0.00007 0.00131 0.00138 2.78539 R3 2.07620 0.00022 -0.00015 0.00071 0.00056 2.07676 R4 2.76644 0.00182 0.00009 0.00457 0.00467 2.77111 R5 2.08261 0.00008 -0.00009 0.00045 0.00037 2.08298 R6 2.52376 -0.00022 -0.00022 -0.00165 -0.00187 2.52189 R7 2.07754 -0.00008 -0.00008 -0.00047 -0.00055 2.07698 R8 2.06963 0.00004 0.00003 0.00232 0.00234 2.07197 R9 2.81075 0.00129 0.00024 0.00068 0.00092 2.81166 R10 2.29225 -0.00025 -0.00003 -0.00061 -0.00064 2.29161 R11 2.60509 0.00047 -0.00020 0.00070 0.00051 2.60559 R12 2.74743 -0.00045 0.00017 -0.00065 -0.00048 2.74695 R13 2.06975 0.00010 0.00006 0.00071 0.00077 2.07053 R14 2.06726 -0.00006 0.00005 0.00017 0.00022 2.06748 R15 2.07112 -0.00051 0.00015 -0.00094 -0.00079 2.07033 R16 2.60521 0.00298 -0.00033 0.00236 0.00203 2.60724 R17 2.28118 -0.00015 -0.00006 -0.00055 -0.00061 2.28057 R18 2.73421 0.00253 0.00022 0.00470 0.00492 2.73913 R19 2.07149 0.00053 -0.00001 0.00100 0.00099 2.07248 R20 2.06692 -0.00001 -0.00006 -0.00090 -0.00095 2.06596 R21 2.07362 -0.00025 0.00036 0.00038 0.00075 2.07437 A1 2.19582 0.00018 -0.00090 0.00186 0.00095 2.19677 A2 2.10578 -0.00006 0.00030 -0.00059 -0.00030 2.10548 A3 1.98135 -0.00012 0.00060 -0.00116 -0.00057 1.98078 A4 2.22705 0.00052 -0.00080 0.00451 0.00371 2.23075 A5 2.07409 0.00004 0.00036 0.00010 0.00045 2.07454 A6 1.98175 -0.00055 0.00046 -0.00450 -0.00405 1.97770 A7 2.17717 -0.00124 -0.00081 -0.00591 -0.00673 2.17044 A8 1.99132 0.00040 -0.00006 0.00126 0.00118 1.99250 A9 2.11377 0.00085 0.00085 0.00503 0.00587 2.11964 A10 2.15566 -0.00127 0.00037 -0.00057 -0.00021 2.15545 A11 2.11708 0.00257 0.00019 0.00857 0.00875 2.12583 A12 2.01045 -0.00130 -0.00056 -0.00799 -0.00856 2.00189 A13 2.29036 0.00016 -0.00044 0.00056 0.00010 2.29045 A14 1.88098 0.00006 0.00017 -0.00110 -0.00094 1.88004 A15 2.11184 -0.00022 0.00027 0.00051 0.00077 2.11261 A16 2.03892 -0.00006 0.00000 0.00042 0.00042 2.03934 A17 1.78789 0.00015 -0.00021 0.00004 -0.00018 1.78772 A18 1.90344 -0.00001 0.00005 -0.00017 -0.00012 1.90332 A19 1.91926 0.00031 -0.00026 0.00170 0.00144 1.92070 A20 1.95652 -0.00017 0.00034 -0.00039 -0.00005 1.95648 A21 1.95422 -0.00005 0.00004 0.00034 0.00038 1.95460 A22 1.93650 -0.00018 0.00002 -0.00134 -0.00132 1.93518 A23 2.04626 0.00283 -0.00060 -0.00023 -0.00086 2.04540 A24 2.21511 -0.00165 -0.00031 -0.00163 -0.00196 2.21315 A25 2.02171 -0.00118 0.00090 0.00170 0.00257 2.02428 A26 2.07179 0.00495 -0.00131 0.00382 0.00251 2.07431 A27 1.94011 0.00019 -0.00072 -0.00370 -0.00442 1.93569 A28 1.91910 -0.00017 0.00080 -0.00095 -0.00015 1.91895 A29 1.78630 -0.00010 0.00003 -0.00197 -0.00195 1.78435 A30 1.92840 0.00028 0.00046 0.00510 0.00556 1.93397 A31 1.94315 -0.00029 -0.00018 -0.00070 -0.00089 1.94226 A32 1.94267 0.00006 -0.00043 0.00157 0.00114 1.94381 D1 0.00251 0.00034 -0.00198 0.00411 0.00214 0.00465 D2 3.11586 0.00043 -0.00112 0.00893 0.00781 3.12368 D3 -3.11403 0.00014 -0.00160 -0.00119 -0.00279 -3.11682 D4 -0.00068 0.00024 -0.00074 0.00363 0.00289 0.00221 D5 0.18130 0.00038 0.00610 0.02085 0.02695 0.20824 D6 -2.96372 -0.00007 0.00635 0.01015 0.01649 -2.94723 D7 -2.98380 0.00057 0.00574 0.02582 0.03156 -2.95223 D8 0.15437 0.00011 0.00599 0.01512 0.02111 0.17548 D9 -0.84950 0.00014 -0.00746 0.00592 -0.00154 -0.85104 D10 2.33824 -0.00016 -0.00697 -0.00368 -0.01065 2.32759 D11 2.31908 0.00004 -0.00827 0.00126 -0.00701 2.31207 D12 -0.77637 -0.00025 -0.00779 -0.00834 -0.01612 -0.79249 D13 0.03244 0.00006 0.00285 0.00781 0.01065 0.04309 D14 -3.10999 0.00030 0.00240 0.01537 0.01777 -3.09222 D15 3.12483 0.00035 0.00231 0.01792 0.02023 -3.13812 D16 -0.01760 0.00059 0.00186 0.02549 0.02736 0.00976 D17 -1.86589 -0.00030 0.00979 -0.01335 -0.00355 -1.86944 D18 1.29252 -0.00015 0.01119 -0.00141 0.00977 1.30230 D19 1.27493 -0.00008 0.00937 -0.00638 0.00300 1.27792 D20 -1.84985 0.00007 0.01077 0.00556 0.01632 -1.83353 D21 -3.14143 0.00011 0.00091 0.00511 0.00601 -3.13542 D22 -0.00285 -0.00029 0.00112 -0.00428 -0.00316 -0.00601 D23 2.98955 0.00011 0.00036 0.00068 0.00105 2.99060 D24 -1.21782 -0.00001 0.00067 0.00018 0.00084 -1.21697 D25 0.90928 -0.00005 0.00056 -0.00051 0.00004 0.90932 D26 0.06002 -0.00019 0.00191 0.00116 0.00308 0.06310 D27 -3.09652 -0.00034 0.00067 -0.00948 -0.00882 -3.10534 D28 -0.97632 -0.00046 -0.00754 -0.03257 -0.04010 -1.01642 D29 1.16475 -0.00009 -0.00689 -0.02926 -0.03615 1.12860 D30 -3.05243 -0.00015 -0.00701 -0.02892 -0.03594 -3.08837 Item Value Threshold Converged? Maximum Force 0.004947 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.080640 0.001800 NO RMS Displacement 0.022644 0.001200 NO Predicted change in Energy=-9.981842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060400 1.936419 -1.308451 2 6 0 1.195677 1.649873 -1.675286 3 6 0 2.432465 2.301341 -1.232234 4 6 0 2.621219 3.622242 -1.208689 5 6 0 -0.464549 2.994752 -0.365493 6 1 0 -0.905134 1.352455 -1.699809 7 1 0 1.368119 0.818959 -2.378728 8 1 0 3.231091 1.602795 -0.945469 9 8 0 0.157921 3.918416 0.114030 10 8 0 -1.796538 2.802975 -0.065207 11 6 0 -2.405766 3.751595 0.852386 12 1 0 -3.467013 3.484728 0.797239 13 1 0 -1.993514 3.595090 1.853649 14 1 0 -2.222047 4.776031 0.510248 15 1 0 1.847982 4.349031 -1.484487 16 6 0 3.922335 4.221288 -0.806213 17 8 0 3.978309 4.837016 0.427195 18 8 0 4.936630 4.252798 -1.459392 19 6 0 2.808907 4.796743 1.282699 20 1 0 1.941855 5.243897 0.781654 21 1 0 2.597845 3.765376 1.577580 22 1 0 3.128152 5.401047 2.141688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.520586 1.466407 0.000000 4 C 3.169074 2.477927 1.334527 0.000000 5 C 1.473966 2.506113 3.102377 3.259859 0.000000 6 H 1.098977 2.121901 3.501225 4.222357 2.161401 7 H 2.105914 1.102263 2.155165 3.285977 3.485091 8 H 3.328210 2.162814 1.099093 2.125887 3.991450 9 O 2.449373 3.069996 3.098533 2.811608 1.212669 10 O 2.304506 3.588223 4.415660 4.636305 1.378820 11 C 3.669444 4.876140 5.464188 5.434642 2.413372 12 H 4.293740 5.587553 6.350040 6.411648 3.256811 13 H 4.060419 5.138890 5.548491 5.538449 2.760930 14 H 4.005469 5.121548 5.552010 5.267181 2.651165 15 H 3.081171 2.783408 2.144362 1.096441 2.904138 16 C 4.618988 3.847353 2.467266 1.487867 4.576393 17 O 5.266603 4.724548 3.401910 2.448160 4.874554 18 O 5.509874 4.562517 3.182866 2.412796 5.652613 19 C 4.809204 4.610312 3.562812 2.760742 4.084020 20 H 4.395109 4.417052 3.599316 2.655704 3.487891 21 H 4.329034 4.125842 3.172665 2.790041 3.707783 22 H 5.837292 5.689908 4.634167 3.827029 4.998371 6 7 8 9 10 6 H 0.000000 7 H 2.431713 0.000000 8 H 4.211895 2.477760 0.000000 9 O 3.317266 4.157529 3.991117 0.000000 10 O 2.360198 4.393603 5.243315 2.257486 0.000000 11 C 3.810704 5.769112 6.294742 2.673105 1.453621 12 H 4.164740 6.369583 7.172399 3.714163 1.999772 13 H 4.340628 6.076224 6.253064 2.785586 2.085248 14 H 4.282463 6.074034 6.474972 2.560613 2.098847 15 H 4.074983 3.673057 3.121754 2.365797 4.205612 16 C 5.686227 4.535710 2.711773 3.887081 5.938537 17 O 6.365087 5.552574 3.592037 3.941734 6.142365 18 O 6.526562 5.036934 3.193039 5.042175 7.027183 19 C 5.878144 5.595059 3.917177 3.027371 5.196353 20 H 5.422760 5.467839 4.231159 2.320570 4.544322 21 H 5.369761 5.083893 3.382829 2.849321 4.789110 22 H 6.885898 6.672886 4.895697 3.889970 5.989402 11 12 13 14 15 11 C 0.000000 12 H 1.095676 0.000000 13 H 1.094063 1.816420 0.000000 14 H 1.095573 1.816526 1.803213 0.000000 15 H 4.890018 5.848288 5.144772 4.552630 0.000000 16 C 6.558691 7.597108 6.516461 6.308268 2.186165 17 O 6.489634 7.576176 6.264170 6.201213 2.903610 18 O 7.714033 8.735190 7.709457 7.443112 3.090249 19 C 5.335758 6.429948 4.983292 5.089952 2.963299 20 H 4.597149 5.687775 4.399417 4.198886 2.438235 21 H 5.055909 6.121291 4.602803 5.039046 3.206120 22 H 5.916692 6.998287 5.438374 5.628221 3.986818 16 17 18 19 20 16 C 0.000000 17 O 1.379692 0.000000 18 O 1.206827 2.195199 0.000000 19 C 2.436068 1.449487 3.513139 0.000000 20 H 2.736668 2.106736 3.869527 1.096709 0.000000 21 H 2.764887 2.092243 3.864026 1.093261 1.802733 22 H 3.273023 1.995090 4.190089 1.097708 1.811543 21 22 21 H 0.000000 22 H 1.809658 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627905 1.627219 -0.089876 2 6 0 -0.429551 2.185240 -0.306590 3 6 0 0.865898 1.510647 -0.437311 4 6 0 1.323726 0.588211 0.411492 5 6 0 -1.893231 0.186227 0.070491 6 1 0 -2.532983 2.248111 -0.034406 7 1 0 -0.365823 3.279115 -0.426423 8 1 0 1.468007 1.854244 -1.290195 9 8 0 -1.142009 -0.751317 0.235545 10 8 0 -3.258959 0.003041 0.021746 11 6 0 -3.744228 -1.359225 0.169259 12 1 0 -4.826965 -1.215723 0.256395 13 1 0 -3.475533 -1.932630 -0.722920 14 1 0 -3.317006 -1.814687 1.069435 15 1 0 0.751138 0.219072 1.270598 16 6 0 2.674810 -0.015966 0.258888 17 8 0 2.735528 -1.320359 -0.186557 18 8 0 3.733032 0.506109 0.511942 19 6 0 1.504470 -1.992592 -0.552086 20 1 0 0.804473 -2.013489 0.291915 21 1 0 1.053898 -1.500700 -1.418254 22 1 0 1.856128 -3.001681 -0.803157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6892085 0.5020551 0.4017996 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 412.3131051918 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000306 0.000324 -0.001172 Ang= 0.14 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) = -0.218080161507 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9945 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 0.000347611 -0.000107521 0.000128328 2 6 -0.000816477 0.000071805 -0.000031709 3 6 -0.000005007 -0.000698109 -0.000120104 4 6 0.001120311 -0.001118564 -0.000702726 5 6 0.000426894 -0.000091051 -0.000122830 6 1 -0.000142044 0.000012366 -0.000019509 7 1 0.000196922 0.000187118 -0.000246195 8 1 -0.000333234 0.000144318 0.000002099 9 8 0.000000156 0.000304704 -0.000134743 10 8 -0.000458678 0.000293487 0.000421628 11 6 0.000359501 -0.000097875 -0.000497058 12 1 0.000076883 0.000058432 0.000161319 13 1 -0.000127439 0.000022031 -0.000030837 14 1 -0.000082792 -0.000281830 0.000165685 15 1 -0.000067538 -0.000296252 0.000047662 16 6 -0.000775444 0.001177555 -0.000707487 17 8 0.000416075 0.000125650 0.000210391 18 8 0.000019790 -0.000152424 0.000423696 19 6 0.000184666 0.000629736 0.001466843 20 1 -0.000106805 0.000052966 -0.000011650 21 1 -0.000089695 -0.000006763 0.000000754 22 1 -0.000143656 -0.000229780 -0.000403558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466843 RMS 0.000423094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002547116 RMS 0.000591474 Search for a local minimum. Step number 20 out of a maximum of 93 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 18 19 20 DE= -1.20D-04 DEPred=-9.98D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 5.0454D+00 2.9505D-01 Trust test= 1.20D+00 RLast= 9.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00154 0.00316 0.01155 0.01306 0.01528 Eigenvalues --- 0.01848 0.01939 0.02232 0.02465 0.02591 Eigenvalues --- 0.02833 0.03419 0.03953 0.04878 0.05394 Eigenvalues --- 0.09527 0.10411 0.10897 0.11029 0.13239 Eigenvalues --- 0.15191 0.15926 0.15974 0.15985 0.16047 Eigenvalues --- 0.16070 0.16177 0.16206 0.16555 0.18793 Eigenvalues --- 0.21605 0.22062 0.22698 0.24656 0.25040 Eigenvalues --- 0.26161 0.26600 0.29545 0.33636 0.33703 Eigenvalues --- 0.34030 0.35824 0.36821 0.37173 0.37188 Eigenvalues --- 0.37278 0.37420 0.37564 0.40145 0.41034 Eigenvalues --- 0.42180 0.44220 0.44780 0.45963 0.55354 Eigenvalues --- 0.60459 0.85325 0.88730 0.96645 1.96616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-3.34454195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30174 -0.14477 -0.41710 0.26012 Iteration 1 RMS(Cart)= 0.04731568 RMS(Int)= 0.00047053 Iteration 2 RMS(Cart)= 0.00104746 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 -0.00033 -0.00107 0.00062 -0.00045 2.53094 R2 2.78539 0.00007 0.00098 -0.00063 0.00035 2.78574 R3 2.07676 0.00011 0.00054 -0.00001 0.00053 2.07730 R4 2.77111 0.00008 0.00251 -0.00046 0.00205 2.77316 R5 2.08298 0.00005 0.00030 -0.00001 0.00030 2.08327 R6 2.52189 0.00026 -0.00064 0.00016 -0.00048 2.52141 R7 2.07698 -0.00033 0.00002 -0.00127 -0.00125 2.07573 R8 2.07197 -0.00016 0.00089 -0.00011 0.00078 2.07275 R9 2.81166 0.00047 -0.00023 -0.00076 -0.00100 2.81066 R10 2.29161 0.00018 -0.00004 0.00028 0.00024 2.29185 R11 2.60559 0.00027 0.00005 0.00081 0.00086 2.60645 R12 2.74695 -0.00042 -0.00086 -0.00016 -0.00102 2.74593 R13 2.07053 -0.00010 0.00035 -0.00031 0.00003 2.07056 R14 2.06748 -0.00008 -0.00004 -0.00007 -0.00011 2.06737 R15 2.07033 -0.00033 -0.00083 -0.00029 -0.00112 2.06922 R16 2.60724 0.00139 0.00080 0.00132 0.00212 2.60936 R17 2.28057 -0.00022 -0.00090 0.00029 -0.00062 2.27996 R18 2.73913 0.00073 0.00232 0.00155 0.00387 2.74301 R19 2.07248 0.00011 0.00069 -0.00021 0.00047 2.07295 R20 2.06596 0.00002 -0.00018 -0.00056 -0.00074 2.06522 R21 2.07437 -0.00048 -0.00028 -0.00089 -0.00116 2.07320 A1 2.19677 -0.00078 0.00234 -0.00204 0.00030 2.19707 A2 2.10548 0.00048 -0.00100 0.00148 0.00048 2.10596 A3 1.98078 0.00031 -0.00131 0.00058 -0.00073 1.98005 A4 2.23075 -0.00114 0.00287 -0.00286 0.00001 2.23076 A5 2.07454 0.00079 -0.00029 0.00268 0.00240 2.07694 A6 1.97770 0.00034 -0.00259 0.00019 -0.00240 1.97530 A7 2.17044 -0.00123 -0.00329 -0.00131 -0.00463 2.16581 A8 1.99250 0.00053 0.00138 0.00167 0.00301 1.99551 A9 2.11964 0.00071 0.00229 -0.00034 0.00193 2.12157 A10 2.15545 -0.00134 -0.00130 -0.00071 -0.00202 2.15343 A11 2.12583 0.00214 0.00502 -0.00037 0.00464 2.13047 A12 2.00189 -0.00080 -0.00368 0.00107 -0.00261 1.99928 A13 2.29045 -0.00013 0.00164 -0.00091 0.00073 2.29118 A14 1.88004 0.00032 -0.00098 0.00165 0.00066 1.88070 A15 2.11261 -0.00018 -0.00068 -0.00075 -0.00144 2.11117 A16 2.03934 -0.00017 -0.00018 -0.00006 -0.00024 2.03910 A17 1.78772 0.00017 0.00036 0.00046 0.00083 1.78854 A18 1.90332 0.00006 -0.00025 0.00067 0.00042 1.90374 A19 1.92070 0.00010 0.00105 0.00024 0.00129 1.92198 A20 1.95648 -0.00018 -0.00056 -0.00088 -0.00144 1.95503 A21 1.95460 -0.00005 0.00027 -0.00033 -0.00006 1.95454 A22 1.93518 -0.00006 -0.00074 -0.00007 -0.00082 1.93437 A23 2.04540 0.00182 -0.00136 -0.00088 -0.00226 2.04314 A24 2.21315 -0.00062 0.00078 0.00084 0.00160 2.21475 A25 2.02428 -0.00119 0.00049 0.00009 0.00055 2.02484 A26 2.07431 0.00255 0.00151 0.00077 0.00229 2.07659 A27 1.93569 0.00003 -0.00135 -0.00037 -0.00173 1.93397 A28 1.91895 0.00011 -0.00189 0.00169 -0.00020 1.91875 A29 1.78435 -0.00004 -0.00115 0.00078 -0.00037 1.78398 A30 1.93397 -0.00007 0.00186 -0.00134 0.00051 1.93448 A31 1.94226 -0.00005 0.00047 -0.00046 0.00001 1.94227 A32 1.94381 0.00002 0.00175 -0.00009 0.00166 1.94548 D1 0.00465 0.00026 0.00502 0.00543 0.01045 0.01510 D2 3.12368 0.00023 0.00539 0.00552 0.01092 3.13459 D3 -3.11682 0.00021 0.00251 0.00457 0.00708 -3.10974 D4 0.00221 0.00018 0.00288 0.00466 0.00754 0.00975 D5 0.20824 0.00017 0.00107 0.02042 0.02149 0.22973 D6 -2.94723 0.00020 -0.00251 0.02014 0.01763 -2.92960 D7 -2.95223 0.00022 0.00342 0.02124 0.02466 -2.92757 D8 0.17548 0.00025 -0.00016 0.02096 0.02080 0.19628 D9 -0.85104 0.00006 0.00953 -0.01787 -0.00837 -0.85941 D10 2.32759 -0.00022 -0.00118 -0.01847 -0.01963 2.30796 D11 2.31207 0.00008 0.00915 -0.01799 -0.00886 2.30321 D12 -0.79249 -0.00020 -0.00156 -0.01859 -0.02012 -0.81261 D13 0.04309 -0.00029 0.00030 -0.00219 -0.00190 0.04119 D14 -3.09222 -0.00050 -0.00564 -0.00065 -0.00633 -3.09855 D15 -3.13812 0.00000 0.01161 -0.00151 0.01015 -3.12797 D16 0.00976 -0.00021 0.00567 0.00003 0.00571 0.01547 D17 -1.86944 0.00010 -0.02852 -0.02206 -0.05060 -1.92004 D18 1.30230 -0.00017 -0.02274 -0.02389 -0.04664 1.25566 D19 1.27792 -0.00008 -0.03404 -0.02064 -0.05467 1.22325 D20 -1.83353 -0.00036 -0.02826 -0.02247 -0.05071 -1.88424 D21 -3.13542 -0.00013 -0.00321 0.00073 -0.00249 -3.13791 D22 -0.00601 -0.00011 -0.00634 0.00048 -0.00585 -0.01186 D23 2.99060 0.00007 0.00049 0.00192 0.00241 2.99300 D24 -1.21697 -0.00003 -0.00008 0.00144 0.00136 -1.21561 D25 0.90932 -0.00001 -0.00050 0.00194 0.00144 0.91076 D26 0.06310 -0.00018 0.00940 0.00213 0.01152 0.07462 D27 -3.10534 0.00007 0.00423 0.00378 0.00802 -3.09732 D28 -1.01642 -0.00004 0.00055 -0.01625 -0.01570 -1.03213 D29 1.12860 -0.00003 0.00067 -0.01703 -0.01636 1.11224 D30 -3.08837 0.00002 0.00125 -0.01598 -0.01472 -3.10309 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.135431 0.001800 NO RMS Displacement 0.047239 0.001200 NO Predicted change in Energy=-4.750101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063185 1.948091 -1.331554 2 6 0 1.189558 1.655362 -1.703987 3 6 0 2.434466 2.281893 -1.244422 4 6 0 2.636446 3.600057 -1.200463 5 6 0 -0.457021 2.996976 -0.373508 6 1 0 -0.914447 1.379414 -1.731963 7 1 0 1.355450 0.839834 -2.426983 8 1 0 3.219223 1.570096 -0.954505 9 8 0 0.168025 3.920332 0.103568 10 8 0 -1.784682 2.799670 -0.056037 11 6 0 -2.381367 3.736795 0.880558 12 1 0 -3.442829 3.468027 0.840472 13 1 0 -1.953578 3.570986 1.873709 14 1 0 -2.206001 4.765135 0.547772 15 1 0 1.870703 4.337306 -1.471003 16 6 0 3.936232 4.186062 -0.776989 17 8 0 3.964241 4.839753 0.438966 18 8 0 4.969984 4.181131 -1.399066 19 6 0 2.771537 4.837533 1.266258 20 1 0 1.926909 5.291511 0.733505 21 1 0 2.533403 3.816290 1.574018 22 1 0 3.080479 5.452613 2.120566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339313 0.000000 3 C 2.521364 1.467494 0.000000 4 C 3.167677 2.475654 1.334273 0.000000 5 C 1.474150 2.506257 3.103310 3.258389 0.000000 6 H 1.099258 2.122207 3.502482 4.221680 2.161283 7 H 2.107302 1.102420 2.154591 3.280874 3.486412 8 H 3.325545 2.165303 1.098431 2.126232 3.986015 9 O 2.450054 3.072600 3.104563 2.810013 1.212794 10 O 2.305576 3.587657 4.413792 4.636453 1.379275 11 C 3.669723 4.874806 5.461183 5.433948 2.413114 12 H 4.295334 5.587400 6.347936 6.414081 3.257405 13 H 4.059690 5.133111 5.535290 5.524464 2.760282 14 H 4.007401 5.125517 5.559890 5.278544 2.652183 15 H 3.076966 2.776881 2.143336 1.096855 2.901600 16 C 4.616426 3.848115 2.469748 1.487339 4.569179 17 O 5.264656 4.736187 3.422960 2.446960 4.858344 18 O 5.506706 4.556765 3.171730 2.412983 5.648573 19 C 4.809693 4.631547 3.598392 2.763026 4.062028 20 H 4.404929 4.439216 3.636978 2.665463 3.489053 21 H 4.321433 4.149801 3.210571 2.784802 3.661525 22 H 5.837930 5.711559 4.668398 3.828625 4.976391 6 7 8 9 10 6 H 0.000000 7 H 2.434467 0.000000 8 H 4.210466 2.484980 0.000000 9 O 3.316199 4.159703 3.994112 0.000000 10 O 2.362872 4.395767 5.230503 2.257082 0.000000 11 C 3.812396 5.770269 6.279223 2.671479 1.453081 12 H 4.168026 6.372373 7.155908 3.712933 1.999971 13 H 4.345532 6.074933 6.225771 2.785075 2.085036 14 H 4.281169 6.077918 6.472879 2.558712 2.098844 15 H 4.071153 3.662198 3.121334 2.356323 4.210498 16 C 5.684922 4.536536 2.718251 3.878838 5.930490 17 O 6.363055 5.569453 3.631455 3.920343 6.120219 18 O 6.525868 5.028493 3.174949 5.038326 7.024077 19 C 5.876597 5.623783 3.975972 2.995226 5.163378 20 H 5.427369 5.489324 4.285835 2.317461 4.539664 21 H 5.362419 5.123951 3.450965 2.787124 4.726145 22 H 6.884211 6.703258 4.954719 3.859865 5.953612 11 12 13 14 15 11 C 0.000000 12 H 1.095694 0.000000 13 H 1.094004 1.815502 0.000000 14 H 1.094981 1.816014 1.802171 0.000000 15 H 4.895973 5.859368 5.138042 4.569246 0.000000 16 C 6.546859 7.588300 6.488019 6.310099 2.184248 17 O 6.455870 7.543708 6.220035 6.171652 2.878078 18 O 7.709505 8.734956 7.682385 7.458283 3.104046 19 C 5.283257 6.377710 4.929487 5.029647 2.924778 20 H 4.582576 5.671915 4.395276 4.170433 2.402816 21 H 4.964088 6.031146 4.503663 4.941198 3.159554 22 H 5.857766 6.937635 5.379888 5.558164 3.950549 16 17 18 19 20 16 C 0.000000 17 O 1.380813 0.000000 18 O 1.206501 2.196283 0.000000 19 C 2.440449 1.451537 3.516814 0.000000 20 H 2.746087 2.107501 3.878286 1.096958 0.000000 21 H 2.762589 2.093589 3.861251 1.092868 1.802934 22 H 3.276018 1.996099 4.192219 1.097092 1.811247 21 22 21 H 0.000000 22 H 1.809851 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624989 1.635815 -0.061331 2 6 0 -0.428814 2.200084 -0.272343 3 6 0 0.867182 1.529690 -0.428880 4 6 0 1.330385 0.594024 0.401936 5 6 0 -1.886745 0.191737 0.077376 6 1 0 -2.531570 2.253462 0.009315 7 1 0 -0.364079 3.296669 -0.365291 8 1 0 1.456736 1.879058 -1.287321 9 8 0 -1.135076 -0.745075 0.245444 10 8 0 -3.251175 0.002834 0.006327 11 6 0 -3.731320 -1.363328 0.126773 12 1 0 -4.816228 -1.227513 0.197998 13 1 0 -3.446009 -1.922867 -0.768972 14 1 0 -3.316711 -1.830404 1.026175 15 1 0 0.762680 0.214532 1.260299 16 6 0 2.675025 -0.018234 0.230882 17 8 0 2.717613 -1.338457 -0.171413 18 8 0 3.741514 0.506550 0.437877 19 6 0 1.474790 -2.016474 -0.491797 20 1 0 0.797730 -2.017495 0.371282 21 1 0 1.002968 -1.541265 -1.355465 22 1 0 1.818398 -3.030869 -0.729593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813584 0.5058874 0.4018545 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 412.4637132409 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000291 -0.000554 0.000941 Ang= 0.13 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) = -0.218147350256 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9945 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 0.000133918 0.000124688 0.000049508 2 6 0.000109010 -0.000083451 -0.000158827 3 6 -0.001036824 -0.000495762 0.000468527 4 6 0.001047107 -0.000642101 -0.000647334 5 6 0.000112617 -0.000050158 0.000018581 6 1 -0.000012765 0.000092952 -0.000028773 7 1 -0.000013247 0.000084312 -0.000025861 8 1 -0.000156191 -0.000046560 -0.000366212 9 8 0.000063223 0.000029496 -0.000235689 10 8 -0.000078419 0.000008335 0.000213808 11 6 0.000124725 -0.000109038 -0.000156835 12 1 0.000064331 0.000020177 0.000063638 13 1 -0.000054341 -0.000022761 0.000031317 14 1 -0.000012324 -0.000041590 -0.000020732 15 1 -0.000069252 -0.000354647 -0.000201618 16 6 -0.001383301 0.001436179 0.000241036 17 8 -0.000126013 -0.000184691 0.000328533 18 8 0.000362010 -0.000111455 0.000407308 19 6 0.001001848 0.000708776 0.000168095 20 1 0.000122072 -0.000065644 0.000089706 21 1 -0.000188390 -0.000124002 0.000026332 22 1 -0.000009794 -0.000173057 -0.000264506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436179 RMS 0.000395189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350938 RMS 0.000498084 Search for a local minimum. Step number 21 out of a maximum of 93 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 18 19 20 21 DE= -6.72D-05 DEPred=-4.75D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D+00 3.6350D-01 Trust test= 1.41D+00 RLast= 1.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00145 0.00208 0.01111 0.01306 0.01521 Eigenvalues --- 0.01688 0.01863 0.02201 0.02459 0.02595 Eigenvalues --- 0.02725 0.03605 0.04194 0.04938 0.05592 Eigenvalues --- 0.09495 0.10416 0.10872 0.11026 0.13642 Eigenvalues --- 0.15425 0.15898 0.15969 0.16032 0.16060 Eigenvalues --- 0.16143 0.16203 0.16365 0.16495 0.19414 Eigenvalues --- 0.21610 0.22135 0.22755 0.24471 0.25146 Eigenvalues --- 0.26093 0.27315 0.29565 0.33643 0.33701 Eigenvalues --- 0.34035 0.36254 0.36826 0.37100 0.37180 Eigenvalues --- 0.37357 0.37434 0.37535 0.40155 0.41191 Eigenvalues --- 0.42231 0.44709 0.45811 0.52274 0.55608 Eigenvalues --- 0.61522 0.85556 0.87034 0.96300 1.79062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.43142763D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63657 -0.39151 -0.22795 0.01404 -0.03114 Iteration 1 RMS(Cart)= 0.06761754 RMS(Int)= 0.00114383 Iteration 2 RMS(Cart)= 0.00222252 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53094 -0.00033 -0.00073 -0.00052 -0.00125 2.52968 R2 2.78574 -0.00023 0.00055 0.00017 0.00072 2.78646 R3 2.07730 -0.00003 0.00039 -0.00030 0.00009 2.07739 R4 2.77316 -0.00031 0.00242 0.00052 0.00293 2.77610 R5 2.08327 -0.00005 0.00023 -0.00031 -0.00008 2.08319 R6 2.52141 0.00060 -0.00085 0.00030 -0.00055 2.52086 R7 2.07573 -0.00018 -0.00097 -0.00052 -0.00149 2.07424 R8 2.07275 -0.00014 0.00107 -0.00013 0.00094 2.07370 R9 2.81066 0.00068 -0.00028 0.00023 -0.00005 2.81062 R10 2.29185 -0.00004 -0.00003 -0.00016 -0.00018 2.29167 R11 2.60645 0.00001 0.00060 -0.00025 0.00035 2.60680 R12 2.74593 -0.00020 -0.00065 -0.00066 -0.00131 2.74461 R13 2.07056 -0.00007 0.00023 0.00000 0.00023 2.07079 R14 2.06737 0.00001 0.00001 0.00008 0.00009 2.06746 R15 2.06922 -0.00003 -0.00081 -0.00026 -0.00107 2.06815 R16 2.60936 0.00040 0.00170 -0.00027 0.00143 2.61079 R17 2.27996 0.00010 -0.00052 0.00001 -0.00051 2.27945 R18 2.74301 -0.00075 0.00371 -0.00070 0.00301 2.74602 R19 2.07295 -0.00016 0.00051 -0.00057 -0.00005 2.07290 R20 2.06522 0.00016 -0.00074 0.00005 -0.00069 2.06454 R21 2.07320 -0.00031 -0.00038 -0.00083 -0.00121 2.07200 A1 2.19707 -0.00059 -0.00007 -0.00218 -0.00226 2.19481 A2 2.10596 0.00034 0.00041 0.00166 0.00207 2.10803 A3 1.98005 0.00025 -0.00029 0.00050 0.00021 1.98026 A4 2.23076 -0.00083 0.00048 -0.00293 -0.00246 2.22830 A5 2.07694 0.00041 0.00181 0.00231 0.00411 2.08106 A6 1.97530 0.00041 -0.00225 0.00059 -0.00166 1.97363 A7 2.16581 -0.00031 -0.00484 -0.00199 -0.00686 2.15895 A8 1.99551 -0.00006 0.00212 0.00056 0.00265 1.99816 A9 2.12157 0.00037 0.00297 0.00142 0.00436 2.12593 A10 2.15343 -0.00103 -0.00110 -0.00210 -0.00320 2.15023 A11 2.13047 0.00135 0.00502 0.00109 0.00611 2.13658 A12 1.99928 -0.00031 -0.00391 0.00101 -0.00291 1.99638 A13 2.29118 -0.00026 0.00020 -0.00073 -0.00054 2.29064 A14 1.88070 0.00015 0.00031 0.00037 0.00067 1.88137 A15 2.11117 0.00012 -0.00056 0.00033 -0.00024 2.11093 A16 2.03910 -0.00012 -0.00003 -0.00045 -0.00048 2.03862 A17 1.78854 0.00005 0.00037 0.00017 0.00054 1.78908 A18 1.90374 0.00004 0.00027 0.00030 0.00057 1.90430 A19 1.92198 -0.00004 0.00103 -0.00008 0.00095 1.92293 A20 1.95503 -0.00008 -0.00076 -0.00066 -0.00142 1.95361 A21 1.95454 0.00000 0.00006 0.00013 0.00019 1.95474 A22 1.93437 0.00003 -0.00081 0.00014 -0.00067 1.93370 A23 2.04314 0.00235 -0.00182 0.00075 -0.00109 2.04205 A24 2.21475 -0.00070 0.00033 0.00133 0.00165 2.21640 A25 2.02484 -0.00164 0.00137 -0.00196 -0.00061 2.02422 A26 2.07659 0.00199 0.00150 -0.00017 0.00132 2.07792 A27 1.93397 -0.00002 -0.00247 -0.00239 -0.00487 1.92910 A28 1.91875 0.00021 0.00028 0.00227 0.00255 1.92130 A29 1.78398 -0.00014 -0.00067 -0.00078 -0.00145 1.78252 A30 1.93448 -0.00009 0.00186 -0.00159 0.00028 1.93476 A31 1.94227 0.00002 -0.00033 0.00086 0.00052 1.94279 A32 1.94548 0.00003 0.00107 0.00173 0.00280 1.94827 D1 0.01510 0.00009 0.00609 0.00463 0.01072 0.02582 D2 3.13459 0.00000 0.00821 0.00207 0.01029 -3.13830 D3 -3.10974 0.00014 0.00296 0.00639 0.00935 -3.10039 D4 0.00975 0.00005 0.00508 0.00384 0.00892 0.01867 D5 0.22973 0.00018 0.02320 0.02942 0.05262 0.28235 D6 -2.92960 0.00029 0.01831 0.02781 0.04612 -2.88348 D7 -2.92757 0.00013 0.02615 0.02778 0.05392 -2.87365 D8 0.19628 0.00023 0.02126 0.02617 0.04742 0.24371 D9 -0.85941 -0.00019 -0.00937 -0.02093 -0.03030 -0.88971 D10 2.30796 -0.00006 -0.01805 -0.02005 -0.03809 2.26988 D11 2.30321 -0.00011 -0.01143 -0.01852 -0.02996 2.27325 D12 -0.81261 0.00002 -0.02011 -0.01764 -0.03774 -0.85035 D13 0.04119 -0.00015 0.00274 -0.00071 0.00202 0.04321 D14 -3.09855 -0.00012 0.00201 -0.00314 -0.00114 -3.09969 D15 -3.12797 -0.00029 0.01199 -0.00168 0.01032 -3.11765 D16 0.01547 -0.00026 0.01126 -0.00411 0.00716 0.02263 D17 -1.92004 0.00013 -0.02734 -0.01109 -0.03842 -1.95846 D18 1.25566 -0.00034 -0.02110 -0.01536 -0.03646 1.21920 D19 1.22325 0.00016 -0.02800 -0.01332 -0.04132 1.18193 D20 -1.88424 -0.00031 -0.02177 -0.01758 -0.03936 -1.92360 D21 -3.13791 -0.00009 0.00058 -0.00044 0.00014 -3.13777 D22 -0.01186 0.00000 -0.00370 -0.00186 -0.00556 -0.01743 D23 2.99300 0.00002 0.00192 0.00194 0.00386 2.99687 D24 -1.21561 -0.00002 0.00136 0.00141 0.00277 -1.21284 D25 0.91076 0.00001 0.00118 0.00173 0.00291 0.91367 D26 0.07462 -0.00037 0.00830 -0.00921 -0.00090 0.07371 D27 -3.09732 0.00006 0.00276 -0.00536 -0.00260 -3.09992 D28 -1.03213 -0.00010 -0.02369 -0.02674 -0.05042 -1.08255 D29 1.11224 -0.00009 -0.02281 -0.02881 -0.05162 1.06062 D30 -3.10309 -0.00004 -0.02180 -0.02623 -0.04803 3.13206 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.217941 0.001800 NO RMS Displacement 0.067492 0.001200 NO Predicted change in Energy=-5.218110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068942 1.968861 -1.366540 2 6 0 1.181420 1.665407 -1.735991 3 6 0 2.432023 2.258370 -1.243566 4 6 0 2.658221 3.572017 -1.191870 5 6 0 -0.451198 3.004965 -0.389495 6 1 0 -0.927044 1.423074 -1.783974 7 1 0 1.344517 0.869596 -2.481192 8 1 0 3.189569 1.528154 -0.930960 9 8 0 0.172337 3.936517 0.073164 10 8 0 -1.767052 2.787309 -0.037268 11 6 0 -2.349331 3.709215 0.922143 12 1 0 -3.407455 3.424436 0.912842 13 1 0 -1.890311 3.544228 1.901443 14 1 0 -2.199812 4.741885 0.592012 15 1 0 1.910149 4.322234 -1.477786 16 6 0 3.955043 4.140457 -0.736645 17 8 0 3.950853 4.834532 0.457916 18 8 0 5.012013 4.091890 -1.315829 19 6 0 2.725632 4.890717 1.237186 20 1 0 1.932311 5.393946 0.670916 21 1 0 2.418073 3.882913 1.525811 22 1 0 3.032530 5.484142 2.106596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338650 0.000000 3 C 2.520668 1.469046 0.000000 4 C 3.168286 2.472280 1.333980 0.000000 5 C 1.474533 2.504578 3.098355 3.260956 0.000000 6 H 1.099306 2.122886 3.503297 4.221690 2.161801 7 H 2.109195 1.102379 2.154781 3.269747 3.487061 8 H 3.316904 2.167851 1.097641 2.127858 3.966024 9 O 2.450027 3.073960 3.107432 2.812968 1.212698 10 O 2.306598 3.582989 4.400814 4.640249 1.379460 11 C 3.669751 4.869192 5.445787 5.437228 2.412316 12 H 4.296504 5.582855 6.333191 6.422150 3.257529 13 H 4.059419 5.118245 5.497917 5.500773 2.758668 14 H 4.008265 5.130014 5.566964 5.305780 2.652903 15 H 3.076937 2.767028 2.141668 1.097353 2.914710 16 C 4.615740 3.849357 2.473623 1.487314 4.563421 17 O 5.263028 4.746193 3.440711 2.446760 4.841845 18 O 5.506899 4.553878 3.165970 2.413706 5.646785 19 C 4.808979 4.650484 3.628993 2.764748 4.036632 20 H 4.459534 4.501005 3.707666 2.704874 3.537345 21 H 4.267849 4.133522 3.210730 2.745928 3.559762 22 H 5.834295 5.724930 4.689328 3.830954 4.951075 6 7 8 9 10 6 H 0.000000 7 H 2.439763 0.000000 8 H 4.205375 2.498226 0.000000 9 O 3.312853 4.159897 3.989006 0.000000 10 O 2.370175 4.396846 5.191556 2.257012 0.000000 11 C 3.817382 5.769804 6.234616 2.670438 1.452388 12 H 4.175010 6.374003 7.107477 3.712438 1.999891 13 H 4.359986 6.068383 6.155669 2.784064 2.084879 14 H 4.275483 6.082884 6.457007 2.558302 2.098486 15 H 4.067990 3.639707 3.121349 2.360978 4.237086 16 C 5.684702 4.533963 2.729073 3.873790 5.921360 17 O 6.360660 5.581403 3.666152 3.902775 6.093502 18 O 6.527951 5.019141 3.168938 5.037451 7.020853 19 C 5.873159 5.648295 4.027770 2.963910 5.121794 20 H 5.474506 5.545361 4.369331 2.361973 4.580542 21 H 5.309924 5.127249 3.489387 2.675143 4.599874 22 H 6.878011 6.722441 4.990115 3.835452 5.908050 11 12 13 14 15 11 C 0.000000 12 H 1.095815 0.000000 13 H 1.094052 1.814774 0.000000 14 H 1.094418 1.815766 1.801328 0.000000 15 H 4.927334 5.898988 5.144704 4.620817 0.000000 16 C 6.533198 7.578909 6.440743 6.325289 2.182641 17 O 6.416710 7.505999 6.153687 6.152824 2.858996 18 O 7.703529 8.734982 7.634976 7.488176 3.114619 19 C 5.220196 6.314264 4.853988 4.969748 2.891238 20 H 4.608024 5.696542 4.421323 4.183999 2.401245 21 H 4.808610 5.875603 4.337970 4.789016 3.077756 22 H 5.789450 6.865919 5.295255 5.497483 3.931610 16 17 18 19 20 16 C 0.000000 17 O 1.381569 0.000000 18 O 1.206234 2.196303 0.000000 19 C 2.443430 1.453130 3.519027 0.000000 20 H 2.764762 2.105428 3.889354 1.096932 0.000000 21 H 2.747237 2.096519 3.853195 1.092505 1.802785 22 H 3.277276 1.995860 4.191624 1.096454 1.811021 21 22 21 H 0.000000 22 H 1.810746 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623071 1.645522 -0.016939 2 6 0 -0.429827 2.213748 -0.229709 3 6 0 0.861841 1.542428 -0.427245 4 6 0 1.341352 0.604568 0.391285 5 6 0 -1.880463 0.197876 0.094055 6 1 0 -2.529697 2.259826 0.078620 7 1 0 -0.359870 3.312180 -0.291301 8 1 0 1.424067 1.886857 -1.304790 9 8 0 -1.129345 -0.735682 0.280941 10 8 0 -3.240605 0.001164 -0.025237 11 6 0 -3.714284 -1.369067 0.061499 12 1 0 -4.802276 -1.242439 0.093922 13 1 0 -3.392918 -1.916200 -0.829747 14 1 0 -3.329701 -1.844669 0.969050 15 1 0 0.789846 0.227881 1.261994 16 6 0 2.676691 -0.019702 0.193143 17 8 0 2.698542 -1.354860 -0.161266 18 8 0 3.752504 0.505181 0.341880 19 6 0 1.441206 -2.039972 -0.408883 20 1 0 0.822602 -2.047993 0.496945 21 1 0 0.911473 -1.564016 -1.237385 22 1 0 1.777040 -3.050256 -0.671093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6745409 0.5099630 0.4021818 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 412.6513545418 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000446 -0.000749 0.000842 Ang= 0.14 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) = -0.218215509769 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9945 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 -0.000298508 0.000321330 0.000172187 2 6 0.001406017 -0.000347740 -0.000146174 3 6 -0.002037785 -0.000263011 0.000629376 4 6 0.001222657 0.000019314 -0.000468972 5 6 -0.000290206 -0.000065458 -0.000181577 6 1 0.000096279 0.000187033 -0.000065693 7 1 -0.000196571 -0.000018547 0.000158300 8 1 0.000068351 -0.000141204 -0.000668137 9 8 0.000357261 -0.000072535 -0.000101423 10 8 0.000241597 -0.000280532 0.000017835 11 6 -0.000174234 -0.000119082 0.000288796 12 1 0.000079059 0.000027248 -0.000008872 13 1 -0.000014161 -0.000047076 0.000047319 14 1 0.000022171 0.000205098 -0.000175523 15 1 -0.000031446 -0.000403748 -0.000364253 16 6 -0.002024165 0.001456714 0.000784518 17 8 -0.000695021 -0.000380684 0.000407783 18 8 0.000627842 -0.000216116 0.000261749 19 6 0.001800718 0.000790447 -0.000879816 20 1 0.000256040 -0.000296327 0.000153578 21 1 -0.000406843 -0.000247326 0.000157230 22 1 -0.000009054 -0.000107796 -0.000018231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037785 RMS 0.000595309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002183209 RMS 0.000492090 Search for a local minimum. Step number 22 out of a maximum of 93 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 18 19 20 21 22 DE= -6.82D-05 DEPred=-5.22D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D+00 5.1252D-01 Trust test= 1.31D+00 RLast= 1.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00095 0.00195 0.01086 0.01305 0.01420 Eigenvalues --- 0.01642 0.01855 0.02201 0.02462 0.02604 Eigenvalues --- 0.02659 0.03731 0.04324 0.05099 0.05535 Eigenvalues --- 0.09503 0.10412 0.10916 0.11031 0.13819 Eigenvalues --- 0.15306 0.15866 0.15970 0.16030 0.16069 Eigenvalues --- 0.16172 0.16209 0.16401 0.16865 0.20433 Eigenvalues --- 0.21616 0.22147 0.22915 0.24660 0.25280 Eigenvalues --- 0.26114 0.27346 0.29881 0.33640 0.33703 Eigenvalues --- 0.34037 0.36380 0.36837 0.37089 0.37186 Eigenvalues --- 0.37331 0.37461 0.38002 0.40267 0.41226 Eigenvalues --- 0.42398 0.44716 0.45906 0.55352 0.57671 Eigenvalues --- 0.66300 0.82360 0.85589 0.96346 1.70277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.63368401D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06168 -0.91009 -0.37747 0.09971 0.12616 Iteration 1 RMS(Cart)= 0.13927621 RMS(Int)= 0.00511263 Iteration 2 RMS(Cart)= 0.01066524 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52968 0.00002 -0.00096 0.00005 -0.00090 2.52878 R2 2.78646 -0.00038 0.00030 -0.00031 0.00000 2.78646 R3 2.07739 -0.00014 0.00020 -0.00052 -0.00033 2.07706 R4 2.77610 -0.00096 0.00203 -0.00027 0.00176 2.77786 R5 2.08319 -0.00012 -0.00004 -0.00049 -0.00053 2.08267 R6 2.52086 0.00073 0.00009 -0.00007 0.00001 2.52087 R7 2.07424 -0.00005 -0.00158 -0.00022 -0.00179 2.07245 R8 2.07370 -0.00016 0.00052 0.00010 0.00062 2.07431 R9 2.81062 0.00025 -0.00065 -0.00124 -0.00189 2.80873 R10 2.29167 0.00009 0.00000 0.00025 0.00025 2.29192 R11 2.60680 -0.00007 0.00069 0.00006 0.00075 2.60755 R12 2.74461 0.00018 -0.00154 0.00040 -0.00114 2.74348 R13 2.07079 -0.00008 -0.00003 0.00002 -0.00002 2.07077 R14 2.06746 0.00004 -0.00002 0.00008 0.00006 2.06752 R15 2.06815 0.00025 -0.00122 0.00034 -0.00087 2.06728 R16 2.61079 -0.00028 0.00181 -0.00008 0.00172 2.61251 R17 2.27945 0.00043 -0.00028 0.00053 0.00025 2.27970 R18 2.74602 -0.00169 0.00220 -0.00063 0.00157 2.74759 R19 2.07290 -0.00040 -0.00027 -0.00084 -0.00111 2.07179 R20 2.06454 0.00038 -0.00057 0.00069 0.00013 2.06466 R21 2.07200 -0.00008 -0.00205 0.00016 -0.00189 2.07011 A1 2.19481 -0.00068 -0.00169 -0.00280 -0.00448 2.19033 A2 2.10803 0.00035 0.00209 0.00135 0.00344 2.11147 A3 1.98026 0.00033 -0.00039 0.00144 0.00105 1.98131 A4 2.22830 -0.00101 -0.00265 -0.00382 -0.00647 2.22183 A5 2.08106 0.00031 0.00420 0.00182 0.00602 2.08708 A6 1.97363 0.00070 -0.00160 0.00204 0.00044 1.97407 A7 2.15895 0.00030 -0.00508 -0.00135 -0.00643 2.15252 A8 1.99816 -0.00037 0.00289 0.00013 0.00301 2.00118 A9 2.12593 0.00007 0.00229 0.00121 0.00350 2.12943 A10 2.15023 -0.00068 -0.00395 -0.00146 -0.00542 2.14481 A11 2.13658 0.00055 0.00449 -0.00004 0.00445 2.14103 A12 1.99638 0.00013 -0.00055 0.00150 0.00094 1.99732 A13 2.29064 -0.00048 -0.00016 -0.00174 -0.00191 2.28873 A14 1.88137 0.00014 0.00091 0.00103 0.00193 1.88330 A15 2.11093 0.00035 -0.00085 0.00073 -0.00013 2.11080 A16 2.03862 0.00005 -0.00059 0.00037 -0.00022 2.03840 A17 1.78908 -0.00001 0.00096 -0.00012 0.00084 1.78993 A18 1.90430 0.00003 0.00066 0.00026 0.00092 1.90523 A19 1.92293 -0.00013 0.00113 -0.00016 0.00097 1.92391 A20 1.95361 0.00000 -0.00209 -0.00011 -0.00220 1.95141 A21 1.95474 0.00000 0.00002 -0.00012 -0.00010 1.95464 A22 1.93370 0.00010 -0.00050 0.00022 -0.00028 1.93342 A23 2.04205 0.00218 -0.00024 0.00081 0.00059 2.04264 A24 2.21640 -0.00068 0.00261 -0.00051 0.00213 2.21852 A25 2.02422 -0.00149 -0.00237 -0.00026 -0.00260 2.02162 A26 2.07792 0.00133 0.00289 0.00087 0.00376 2.08168 A27 1.92910 -0.00012 -0.00341 -0.00333 -0.00674 1.92236 A28 1.92130 0.00045 0.00193 0.00400 0.00593 1.92723 A29 1.78252 0.00000 -0.00109 0.00095 -0.00015 1.78238 A30 1.93476 -0.00025 -0.00157 -0.00179 -0.00336 1.93140 A31 1.94279 0.00006 0.00087 0.00035 0.00122 1.94401 A32 1.94827 -0.00011 0.00330 0.00006 0.00335 1.95163 D1 0.02582 -0.00013 0.01445 -0.00230 0.01215 0.03797 D2 -3.13830 -0.00021 0.01183 -0.00009 0.01174 -3.12656 D3 -3.10039 -0.00002 0.01325 -0.00206 0.01120 -3.08920 D4 0.01867 -0.00010 0.01063 0.00016 0.01078 0.02945 D5 0.28235 0.00005 0.04575 0.03147 0.07722 0.35957 D6 -2.88348 0.00036 0.04035 0.03209 0.07245 -2.81104 D7 -2.87365 -0.00006 0.04689 0.03124 0.07814 -2.79551 D8 0.24371 0.00025 0.04150 0.03187 0.07336 0.31707 D9 -0.88971 -0.00028 -0.02444 -0.02278 -0.04720 -0.93691 D10 2.26988 0.00003 -0.03152 -0.02231 -0.05384 2.21604 D11 2.27325 -0.00020 -0.02200 -0.02488 -0.04688 2.22637 D12 -0.85035 0.00011 -0.02908 -0.02442 -0.05351 -0.90386 D13 0.04321 -0.00020 -0.00403 0.00031 -0.00373 0.03948 D14 -3.09969 -0.00013 -0.00748 -0.00207 -0.00953 -3.10922 D15 -3.11765 -0.00054 0.00359 -0.00020 0.00337 -3.11428 D16 0.02263 -0.00047 0.00015 -0.00258 -0.00243 0.02020 D17 -1.95846 0.00014 -0.05630 -0.04075 -0.09704 -2.05550 D18 1.21920 -0.00043 -0.05893 -0.04232 -0.10123 1.11796 D19 1.18193 0.00021 -0.05944 -0.04294 -0.10239 1.07954 D20 -1.92360 -0.00037 -0.06208 -0.04450 -0.10659 -2.03018 D21 -3.13777 -0.00013 -0.00191 0.00261 0.00070 -3.13707 D22 -0.01743 0.00014 -0.00664 0.00311 -0.00353 -0.02095 D23 2.99687 -0.00003 0.00368 0.00220 0.00589 3.00276 D24 -1.21284 -0.00002 0.00208 0.00214 0.00421 -1.20863 D25 0.91367 0.00004 0.00261 0.00248 0.00509 0.91876 D26 0.07371 -0.00046 -0.00423 -0.00524 -0.00947 0.06424 D27 -3.09992 0.00006 -0.00182 -0.00386 -0.00567 -3.10559 D28 -1.08255 0.00000 -0.03858 -0.02960 -0.06818 -1.15073 D29 1.06062 -0.00010 -0.04157 -0.03139 -0.07297 0.98766 D30 3.13206 -0.00002 -0.03749 -0.02903 -0.06651 3.06555 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.405397 0.001800 NO RMS Displacement 0.139877 0.001200 NO Predicted change in Energy=-5.584148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083133 2.012327 -1.433898 2 6 0 1.162504 1.691649 -1.803029 3 6 0 2.418798 2.218272 -1.250551 4 6 0 2.692657 3.521030 -1.164829 5 6 0 -0.442480 3.010340 -0.409652 6 1 0 -0.952916 1.515932 -1.886847 7 1 0 1.319210 0.938606 -2.592328 8 1 0 3.129763 1.451803 -0.919212 9 8 0 0.184088 3.940149 0.052763 10 8 0 -1.739367 2.760243 -0.010234 11 6 0 -2.294761 3.642884 0.999797 12 1 0 -3.346697 3.337480 1.030636 13 1 0 -1.790297 3.459932 1.953247 14 1 0 -2.180098 4.687007 0.694185 15 1 0 1.982280 4.300699 -1.468771 16 6 0 3.984322 4.036593 -0.640498 17 8 0 3.933489 4.814051 0.501531 18 8 0 5.079952 3.877363 -1.119624 19 6 0 2.656789 5.017355 1.166892 20 1 0 1.983548 5.595784 0.523353 21 1 0 2.207278 4.057154 1.430840 22 1 0 2.948617 5.588212 2.055140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338171 0.000000 3 C 2.517079 1.469979 0.000000 4 C 3.170740 2.468866 1.333988 0.000000 5 C 1.474531 2.501283 3.085676 3.264993 0.000000 6 H 1.099132 2.124359 3.502372 4.222786 2.162384 7 H 2.112203 1.102100 2.155692 3.254693 3.487078 8 H 3.301786 2.169969 1.096691 2.129105 3.930599 9 O 2.449095 3.075226 3.107639 2.819771 1.212831 10 O 2.308530 3.574474 4.372923 4.642706 1.379855 11 C 3.670543 4.859612 5.413984 5.438271 2.411971 12 H 4.298931 5.574164 6.300585 6.428651 3.258209 13 H 4.059892 5.094651 5.433463 5.461045 2.757179 14 H 4.009977 5.136266 5.570143 5.344079 2.654992 15 H 3.082822 2.755159 2.138847 1.097679 2.943845 16 C 4.612085 3.848753 2.475747 1.486314 4.550062 17 O 5.265814 4.768516 3.478814 2.447105 4.820034 18 O 5.498597 4.537707 3.138704 2.414165 5.634984 19 C 4.827160 4.702514 3.706148 2.770776 4.014855 20 H 4.576371 4.618272 3.839761 2.767200 3.666146 21 H 4.199289 4.140661 3.258233 2.694534 3.391821 22 H 5.843958 5.767050 4.750241 3.834965 4.921398 6 7 8 9 10 6 H 0.000000 7 H 2.448176 0.000000 8 H 4.196272 2.518093 0.000000 9 O 3.306311 4.158638 3.976632 0.000000 10 O 2.385056 4.397780 5.123152 2.257393 0.000000 11 C 3.828471 5.768645 6.157020 2.670193 1.451785 12 H 4.190457 6.375826 7.021554 3.712935 2.000030 13 H 4.384822 6.057093 6.040745 2.782201 2.085046 14 H 4.268889 6.090717 6.423723 2.560975 2.098301 15 H 4.067565 3.606343 3.120086 2.382973 4.283806 16 C 5.681851 4.528796 2.736621 3.864155 5.898044 17 O 6.360730 5.605844 3.737539 3.875965 6.054860 18 O 6.523839 4.994830 3.118773 5.034672 6.998701 19 C 5.883472 5.705878 4.157968 2.918203 5.079996 20 H 5.574681 5.642528 4.535127 2.490109 4.710107 21 H 5.239435 5.167193 3.627888 2.450732 4.397122 22 H 6.880747 6.772943 5.097986 3.790547 5.851527 11 12 13 14 15 11 C 0.000000 12 H 1.095807 0.000000 13 H 1.094085 1.813446 0.000000 14 H 1.093956 1.815317 1.800804 0.000000 15 H 4.981931 5.964296 5.162309 4.706698 0.000000 16 C 6.501728 7.551509 6.356594 6.340702 2.182650 17 O 6.356964 7.447236 6.058287 6.117941 2.820077 18 O 7.676804 8.713409 7.537712 7.526869 3.145900 19 C 5.141491 6.235574 4.777080 4.871145 2.813410 20 H 4.727023 5.811092 4.566001 4.265092 2.376091 21 H 4.541561 5.614690 4.075561 4.493156 2.918507 22 H 5.691314 6.763607 5.195889 5.382201 3.874203 16 17 18 19 20 16 C 0.000000 17 O 1.382481 0.000000 18 O 1.206366 2.195428 0.000000 19 C 2.447631 1.453961 3.521286 0.000000 20 H 2.790828 2.100916 3.903852 1.096346 0.000000 21 H 2.729240 2.101502 3.845704 1.092572 1.800269 22 H 3.278212 1.995746 4.189119 1.095457 1.810465 21 22 21 H 0.000000 22 H 1.812035 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624935 1.656426 0.073737 2 6 0 -0.437149 2.237208 -0.132560 3 6 0 0.845224 1.571232 -0.402438 4 6 0 1.355581 0.618981 0.380044 5 6 0 -1.871935 0.203300 0.114476 6 1 0 -2.532063 2.259796 0.219186 7 1 0 -0.361267 3.336688 -0.129396 8 1 0 1.365179 1.926361 -1.300359 9 8 0 -1.120281 -0.728625 0.308100 10 8 0 -3.221886 -0.003247 -0.082933 11 6 0 -3.681491 -1.380327 -0.073238 12 1 0 -4.771215 -1.267939 -0.098971 13 1 0 -3.304407 -1.891049 -0.964301 14 1 0 -3.343125 -1.885689 0.836079 15 1 0 0.836404 0.235204 1.267776 16 6 0 2.672810 -0.016592 0.115313 17 8 0 2.675138 -1.375599 -0.138354 18 8 0 3.754246 0.517912 0.126305 19 6 0 1.409282 -2.086879 -0.213783 20 1 0 0.916687 -2.085841 0.765667 21 1 0 0.763160 -1.636010 -0.970722 22 1 0 1.728593 -3.095146 -0.499202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551670 0.5171611 0.4027711 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 412.9076565897 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000421 -0.000919 0.000035 Ang= 0.12 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) = -0.218320466601 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9945 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 -0.000497272 0.000245681 -0.000084085 2 6 0.001971578 -0.000586736 -0.000170112 3 6 -0.002352181 0.000333229 0.000635912 4 6 0.000744220 0.000537276 -0.000321853 5 6 -0.000861910 0.000249724 0.000333275 6 1 0.000210494 0.000244410 -0.000103263 7 1 -0.000388910 -0.000185044 0.000353877 8 1 0.000398787 -0.000404513 -0.000706061 9 8 0.000380215 -0.000344454 -0.000192866 10 8 0.000727909 -0.000442123 -0.000373658 11 6 -0.000349428 -0.000105564 0.000717024 12 1 0.000026164 -0.000010169 -0.000130814 13 1 0.000086417 -0.000065249 0.000045355 14 1 0.000061287 0.000384260 -0.000300850 15 1 0.000024186 -0.000428878 -0.000454087 16 6 -0.001932496 0.001607212 0.001303705 17 8 -0.001049554 -0.000454039 0.000131214 18 8 0.000655789 -0.000295145 0.000179722 19 6 0.002363523 0.000643427 -0.001903765 20 1 0.000376522 -0.000360164 0.000333387 21 1 -0.000636073 -0.000578838 0.000380682 22 1 0.000040735 0.000015695 0.000327262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363523 RMS 0.000749765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002317035 RMS 0.000552925 Search for a local minimum. Step number 23 out of a maximum of 93 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 20 21 22 23 DE= -1.05D-04 DEPred=-5.58D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D+00 9.0024D-01 Trust test= 1.88D+00 RLast= 3.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00072 0.00193 0.01032 0.01303 0.01356 Eigenvalues --- 0.01627 0.01854 0.02202 0.02465 0.02604 Eigenvalues --- 0.02654 0.03677 0.04410 0.05095 0.05443 Eigenvalues --- 0.09558 0.10398 0.10941 0.11030 0.13835 Eigenvalues --- 0.15289 0.15832 0.15970 0.16028 0.16070 Eigenvalues --- 0.16169 0.16207 0.16371 0.16923 0.21221 Eigenvalues --- 0.21658 0.22331 0.22857 0.24866 0.25764 Eigenvalues --- 0.26229 0.27611 0.29846 0.33641 0.33703 Eigenvalues --- 0.34088 0.36416 0.36901 0.37060 0.37186 Eigenvalues --- 0.37335 0.37453 0.38764 0.40395 0.41894 Eigenvalues --- 0.42491 0.44714 0.45963 0.55669 0.58875 Eigenvalues --- 0.74669 0.79870 0.85780 0.96665 1.66115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.33918399D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84096 -3.13937 0.15927 1.35891 -0.21977 Iteration 1 RMS(Cart)= 0.13413871 RMS(Int)= 0.00574124 Iteration 2 RMS(Cart)= 0.01126952 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00004824 RMS(Int)= 0.00001833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 0.00021 0.00003 0.00042 0.00045 2.52923 R2 2.78646 -0.00018 -0.00104 0.00167 0.00063 2.78709 R3 2.07706 -0.00023 -0.00120 0.00001 -0.00119 2.07586 R4 2.77786 -0.00098 -0.00188 0.00090 -0.00098 2.77688 R5 2.08267 -0.00018 -0.00113 -0.00004 -0.00116 2.08150 R6 2.52087 0.00079 0.00088 0.00035 0.00123 2.52210 R7 2.07245 0.00033 -0.00006 0.00129 0.00123 2.07367 R8 2.07431 -0.00019 -0.00047 -0.00022 -0.00069 2.07362 R9 2.80873 0.00031 -0.00208 0.00072 -0.00136 2.80737 R10 2.29192 -0.00014 0.00029 -0.00031 -0.00002 2.29190 R11 2.60755 -0.00049 0.00005 -0.00163 -0.00158 2.60597 R12 2.74348 0.00042 0.00066 -0.00033 0.00033 2.74381 R13 2.07077 -0.00003 -0.00020 0.00007 -0.00013 2.07064 R14 2.06752 0.00009 0.00017 -0.00004 0.00014 2.06766 R15 2.06728 0.00046 0.00088 -0.00022 0.00066 2.06794 R16 2.61251 -0.00106 -0.00065 -0.00099 -0.00164 2.61087 R17 2.27970 0.00056 0.00169 -0.00005 0.00163 2.28134 R18 2.74759 -0.00232 -0.00435 -0.00048 -0.00483 2.74275 R19 2.07179 -0.00062 -0.00229 -0.00109 -0.00338 2.06841 R20 2.06466 0.00086 0.00176 0.00292 0.00468 2.06935 R21 2.07011 0.00028 -0.00042 0.00031 -0.00010 2.07001 A1 2.19033 -0.00045 -0.00545 -0.00002 -0.00547 2.18486 A2 2.11147 0.00017 0.00304 0.00006 0.00311 2.11457 A3 1.98131 0.00028 0.00237 -0.00006 0.00231 1.98361 A4 2.22183 -0.00061 -0.00792 -0.00009 -0.00801 2.21382 A5 2.08708 -0.00008 0.00311 -0.00026 0.00285 2.08993 A6 1.97407 0.00070 0.00481 0.00029 0.00510 1.97918 A7 2.15252 0.00097 0.00086 0.00043 0.00137 2.15389 A8 2.00118 -0.00072 -0.00106 0.00035 -0.00063 2.00054 A9 2.12943 -0.00026 -0.00012 -0.00074 -0.00079 2.12864 A10 2.14481 -0.00017 -0.00356 -0.00132 -0.00486 2.13996 A11 2.14103 -0.00050 -0.00310 -0.00090 -0.00398 2.13705 A12 1.99732 0.00067 0.00660 0.00220 0.00882 2.00614 A13 2.28873 -0.00056 -0.00361 -0.00024 -0.00384 2.28489 A14 1.88330 0.00000 0.00172 0.00011 0.00185 1.88515 A15 2.11080 0.00057 0.00188 0.00018 0.00208 2.11288 A16 2.03840 0.00009 0.00059 -0.00091 -0.00032 2.03808 A17 1.78993 -0.00013 -0.00013 -0.00013 -0.00026 1.78967 A18 1.90523 -0.00002 0.00046 -0.00026 0.00020 1.90543 A19 1.92391 -0.00024 -0.00059 -0.00070 -0.00129 1.92261 A20 1.95141 0.00014 -0.00057 0.00055 -0.00002 1.95139 A21 1.95464 0.00005 -0.00028 0.00036 0.00009 1.95473 A22 1.93342 0.00016 0.00100 0.00012 0.00112 1.93454 A23 2.04264 0.00219 0.00488 0.00343 0.00827 2.05091 A24 2.21852 -0.00082 -0.00048 -0.00121 -0.00173 2.21679 A25 2.02162 -0.00136 -0.00406 -0.00214 -0.00625 2.01538 A26 2.08168 0.00086 0.00315 0.00327 0.00643 2.08811 A27 1.92236 -0.00013 -0.00509 -0.00026 -0.00535 1.91701 A28 1.92723 0.00057 0.00779 0.00236 0.01015 1.93738 A29 1.78238 0.00001 0.00161 -0.00074 0.00086 1.78324 A30 1.93140 -0.00019 -0.00590 0.00127 -0.00462 1.92678 A31 1.94401 0.00003 0.00136 -0.00092 0.00045 1.94445 A32 1.95163 -0.00026 0.00090 -0.00181 -0.00093 1.95070 D1 0.03797 -0.00031 -0.00299 -0.00078 -0.00378 0.03419 D2 -3.12656 -0.00040 -0.00247 -0.00399 -0.00646 -3.13303 D3 -3.08920 -0.00015 -0.00020 0.00073 0.00053 -3.08867 D4 0.02945 -0.00024 0.00032 -0.00247 -0.00215 0.02731 D5 0.35957 -0.00002 0.05528 0.00925 0.06453 0.42410 D6 -2.81104 0.00035 0.05703 0.01135 0.06838 -2.74266 D7 -2.79551 -0.00017 0.05267 0.00784 0.06051 -2.73500 D8 0.31707 0.00020 0.05442 0.00994 0.06436 0.38143 D9 -0.93691 -0.00032 -0.03835 0.00634 -0.03201 -0.96892 D10 2.21604 0.00017 -0.02964 0.00183 -0.02782 2.18822 D11 2.22637 -0.00022 -0.03885 0.00937 -0.02947 2.19691 D12 -0.90386 0.00026 -0.03014 0.00487 -0.02527 -0.92913 D13 0.03948 -0.00009 -0.00498 -0.00553 -0.01051 0.02898 D14 -3.10922 0.00012 -0.00495 -0.00769 -0.01263 -3.12185 D15 -3.11428 -0.00062 -0.01430 -0.00069 -0.01500 -3.12928 D16 0.02020 -0.00041 -0.01427 -0.00285 -0.01713 0.00308 D17 -2.05550 0.00012 -0.07189 -0.01678 -0.08866 -2.14416 D18 1.11796 -0.00046 -0.08375 -0.02010 -0.10386 1.01411 D19 1.07954 0.00032 -0.07191 -0.01878 -0.09068 0.98885 D20 -2.03018 -0.00027 -0.08377 -0.02210 -0.10588 -2.13607 D21 -3.13707 -0.00012 0.00526 -0.00882 -0.00356 -3.14063 D22 -0.02095 0.00018 0.00670 -0.00699 -0.00029 -0.02124 D23 3.00276 -0.00008 0.00331 -0.00062 0.00269 3.00545 D24 -1.20863 0.00001 0.00279 -0.00017 0.00262 -1.20601 D25 0.91876 0.00005 0.00396 -0.00064 0.00332 0.92208 D26 0.06424 -0.00046 -0.02871 0.00144 -0.02725 0.03699 D27 -3.10559 0.00007 -0.01813 0.00439 -0.01376 -3.11935 D28 -1.15073 -0.00009 -0.05098 -0.01227 -0.06325 -1.21398 D29 0.98766 -0.00003 -0.05662 -0.00926 -0.06590 0.92176 D30 3.06555 -0.00007 -0.05120 -0.01069 -0.06186 3.00369 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.413290 0.001800 NO RMS Displacement 0.137155 0.001200 NO Predicted change in Energy=-5.853400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102246 2.054187 -1.496460 2 6 0 1.141337 1.717953 -1.859481 3 6 0 2.394152 2.191205 -1.254668 4 6 0 2.709667 3.482295 -1.133041 5 6 0 -0.446296 3.010845 -0.427975 6 1 0 -0.977852 1.604357 -1.983975 7 1 0 1.295678 0.997185 -2.677979 8 1 0 3.069237 1.394080 -0.918503 9 8 0 0.183457 3.932721 0.045832 10 8 0 -1.724631 2.726137 0.003876 11 6 0 -2.258679 3.563061 1.063374 12 1 0 -3.303660 3.238208 1.119295 13 1 0 -1.718346 3.355753 1.991946 14 1 0 -2.171787 4.619051 0.789810 15 1 0 2.038064 4.288080 -1.455152 16 6 0 3.993764 3.936482 -0.539912 17 8 0 3.929152 4.783415 0.549761 18 8 0 5.106669 3.658660 -0.916296 19 6 0 2.636157 5.154466 1.094789 20 1 0 2.110612 5.808499 0.391866 21 1 0 2.033304 4.266973 1.314015 22 1 0 2.915792 5.691253 2.007790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338408 0.000000 3 C 2.511821 1.469459 0.000000 4 C 3.174653 2.469873 1.334637 0.000000 5 C 1.474865 2.498271 3.069752 3.267948 0.000000 6 H 1.098500 2.125880 3.499527 4.224753 2.163769 7 H 2.113630 1.101484 2.158273 3.249918 3.485946 8 H 3.290605 2.169593 1.097340 2.129779 3.900452 9 O 2.447281 3.074564 3.100217 2.823891 1.212822 10 O 2.309688 3.564030 4.339868 4.639757 1.379019 11 C 3.671465 4.848465 5.376258 5.432791 2.411182 12 H 4.300364 5.562579 6.260749 6.425939 3.257340 13 H 4.058920 5.068893 5.367431 5.421149 2.755557 14 H 4.011055 5.139251 5.560767 5.368255 2.654552 15 H 3.094013 2.751936 2.136324 1.097314 2.976318 16 C 4.608180 3.847008 2.472979 1.485595 4.536901 17 O 5.280898 4.793059 3.511658 2.451913 4.821049 18 O 5.481215 4.514398 3.102526 2.413234 5.611910 19 C 4.881102 4.771982 3.789384 2.786537 4.051597 20 H 4.749461 4.768713 3.984506 2.845248 3.877729 21 H 4.166026 4.167035 3.322222 2.657305 3.280366 22 H 5.883585 5.821648 4.813115 3.845361 4.941778 6 7 8 9 10 6 H 0.000000 7 H 2.453414 0.000000 8 H 4.190272 2.529583 0.000000 9 O 3.300005 4.156146 3.962621 0.000000 10 O 2.401587 4.393619 5.060270 2.257965 0.000000 11 C 3.842314 5.763237 6.084325 2.671342 1.451959 12 H 4.208223 6.371451 6.940263 3.714116 1.999927 13 H 4.407229 6.037830 5.936315 2.781566 2.085396 14 H 4.267053 6.096457 6.386479 2.563538 2.097800 15 H 4.071581 3.588375 3.118742 2.412218 4.327389 16 C 5.678124 4.526639 2.731646 3.855068 5.870322 17 O 6.372198 5.629300 3.792472 3.873997 6.041162 18 O 6.510107 4.970978 3.046219 5.023824 6.955786 19 C 5.928163 5.771797 4.287354 2.934060 5.109142 20 H 5.732193 5.765137 4.703523 2.711495 4.935643 21 H 5.199358 5.212640 3.782963 2.267586 4.267635 22 H 6.913564 6.827552 5.201195 3.795704 5.860128 11 12 13 14 15 11 C 0.000000 12 H 1.095738 0.000000 13 H 1.094158 1.813437 0.000000 14 H 1.094305 1.815606 1.801849 0.000000 15 H 5.032954 6.021961 5.182889 4.782493 0.000000 16 C 6.465525 7.516179 6.275011 6.344138 2.187704 17 O 6.327899 7.417924 6.001029 6.107871 2.800222 18 O 7.627357 8.663373 7.424989 7.537179 3.178502 19 C 5.147132 6.241319 4.796035 4.847267 2.758720 20 H 4.958186 6.037373 4.820491 4.462295 2.393410 21 H 4.356538 5.438699 3.919795 4.252239 2.769252 22 H 5.674176 6.744511 5.189417 5.340089 3.838133 16 17 18 19 20 16 C 0.000000 17 O 1.381615 0.000000 18 O 1.207231 2.191106 0.000000 19 C 2.449252 1.451403 3.519280 0.000000 20 H 2.814058 2.093517 3.912730 1.094558 0.000000 21 H 2.718396 2.108326 3.845765 1.095050 1.797954 22 H 3.275978 1.994220 4.181107 1.095403 1.809218 21 22 21 H 0.000000 22 H 1.813472 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640848 1.652805 0.161196 2 6 0 -0.460135 2.249911 -0.040590 3 6 0 0.814306 1.594841 -0.366156 4 6 0 1.356751 0.630668 0.380423 5 6 0 -1.872700 0.196570 0.132051 6 1 0 -2.549381 2.239977 0.352244 7 1 0 -0.387287 3.347827 0.009817 8 1 0 1.303391 1.971632 -1.273339 9 8 0 -1.115769 -0.732188 0.320206 10 8 0 -3.208450 -0.017246 -0.135806 11 6 0 -3.648273 -1.399171 -0.206699 12 1 0 -4.736913 -1.298877 -0.280491 13 1 0 -3.221740 -1.866691 -1.099265 14 1 0 -3.346568 -1.937760 0.696849 15 1 0 0.871729 0.238142 1.283071 16 6 0 2.659084 -0.000143 0.044268 17 8 0 2.679048 -1.371092 -0.125903 18 8 0 3.723602 0.554555 -0.084253 19 6 0 1.443864 -2.125718 -0.018990 20 1 0 1.099858 -2.129813 1.020096 21 1 0 0.671866 -1.709931 -0.674943 22 1 0 1.755302 -3.125325 -0.341014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6268018 0.5214342 0.4034143 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 412.8365107488 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000401 -0.000502 -0.003565 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) = -0.218455372166 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9944 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 -0.000179776 0.000002697 -0.000344764 2 6 0.000991392 -0.000246556 0.000048248 3 6 -0.001024528 0.000371513 0.000305791 4 6 -0.000092781 0.000521638 -0.000188522 5 6 -0.000507306 0.000031448 0.000469471 6 1 0.000182245 0.000175998 -0.000060565 7 1 -0.000253412 -0.000132603 0.000236296 8 1 0.000273446 -0.000283992 -0.000322753 9 8 -0.000085571 -0.000172927 -0.000333741 10 8 0.000513026 -0.000368161 -0.000415615 11 6 -0.000317815 0.000036069 0.000583963 12 1 -0.000015879 -0.000004273 -0.000105884 13 1 0.000077322 -0.000023954 -0.000007179 14 1 0.000015026 0.000256668 -0.000134412 15 1 0.000140683 -0.000291529 -0.000119122 16 6 -0.000874226 0.000846721 0.000935219 17 8 -0.000663369 -0.000173664 -0.000135303 18 8 0.000393218 -0.000317740 -0.000134067 19 6 0.001163247 0.000084705 -0.001333052 20 1 0.000335741 0.000112325 0.000128041 21 1 -0.000066759 -0.000471311 0.000505590 22 1 -0.000003925 0.000046931 0.000422362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333052 RMS 0.000429639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008473 RMS 0.000531804 Search for a local minimum. Step number 24 out of a maximum of 93 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 22 23 24 DE= -1.35D-04 DEPred=-5.85D-05 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D+00 8.0883D-01 Trust test= 2.30D+00 RLast= 2.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00069 0.00227 0.00926 0.01301 0.01385 Eigenvalues --- 0.01618 0.01940 0.02232 0.02464 0.02584 Eigenvalues --- 0.02666 0.03609 0.04439 0.04752 0.05265 Eigenvalues --- 0.09698 0.10394 0.10964 0.11015 0.13347 Eigenvalues --- 0.15098 0.15604 0.15976 0.16019 0.16072 Eigenvalues --- 0.16076 0.16190 0.16316 0.16576 0.19829 Eigenvalues --- 0.21701 0.22191 0.22866 0.24953 0.25484 Eigenvalues --- 0.26615 0.26835 0.28872 0.33653 0.33704 Eigenvalues --- 0.33930 0.35775 0.36649 0.37028 0.37188 Eigenvalues --- 0.37249 0.37397 0.37566 0.40189 0.40893 Eigenvalues --- 0.42386 0.44711 0.45455 0.47070 0.56632 Eigenvalues --- 0.60778 0.79747 0.85874 0.96420 1.74465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.95432998D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60525 2.16209 -2.87938 -0.49163 1.60367 Iteration 1 RMS(Cart)= 0.08785277 RMS(Int)= 0.00230652 Iteration 2 RMS(Cart)= 0.00459670 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00002547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52923 0.00018 0.00035 0.00054 0.00089 2.53011 R2 2.78709 -0.00004 -0.00162 0.00118 -0.00044 2.78665 R3 2.07586 -0.00019 -0.00106 0.00003 -0.00103 2.07483 R4 2.77688 -0.00019 -0.00305 0.00050 -0.00256 2.77432 R5 2.08150 -0.00012 -0.00086 0.00000 -0.00086 2.08064 R6 2.52210 0.00043 0.00092 0.00026 0.00118 2.52328 R7 2.07367 0.00028 0.00001 0.00153 0.00154 2.07521 R8 2.07362 -0.00027 -0.00094 0.00007 -0.00088 2.07275 R9 2.80737 0.00044 -0.00115 0.00014 -0.00101 2.80635 R10 2.29190 -0.00031 0.00027 -0.00008 0.00020 2.29210 R11 2.60597 -0.00026 0.00017 -0.00134 -0.00117 2.60480 R12 2.74381 0.00049 0.00095 0.00025 0.00120 2.74500 R13 2.07064 0.00001 -0.00029 0.00001 -0.00028 2.07036 R14 2.06766 0.00004 0.00014 -0.00010 0.00003 2.06769 R15 2.06794 0.00028 0.00117 -0.00001 0.00116 2.06910 R16 2.61087 -0.00061 -0.00129 -0.00125 -0.00254 2.60833 R17 2.28134 0.00048 0.00135 0.00038 0.00173 2.28306 R18 2.74275 -0.00143 -0.00488 -0.00103 -0.00591 2.73684 R19 2.06841 -0.00018 -0.00132 -0.00136 -0.00269 2.06573 R20 2.06935 0.00052 0.00033 0.00366 0.00399 2.07334 R21 2.07001 0.00037 -0.00009 0.00091 0.00083 2.07084 A1 2.18486 0.00080 -0.00373 0.00057 -0.00315 2.18171 A2 2.11457 -0.00045 0.00179 -0.00069 0.00110 2.11568 A3 1.98361 -0.00035 0.00188 0.00012 0.00200 1.98561 A4 2.21382 0.00135 -0.00556 0.00122 -0.00434 2.20948 A5 2.08993 -0.00092 0.00110 -0.00139 -0.00030 2.08964 A6 1.97918 -0.00043 0.00446 0.00014 0.00460 1.98378 A7 2.15389 0.00157 0.00314 0.00144 0.00467 2.15857 A8 2.00054 -0.00091 -0.00220 0.00004 -0.00208 1.99847 A9 2.12864 -0.00067 -0.00144 -0.00144 -0.00280 2.12585 A10 2.13996 0.00046 -0.00085 -0.00183 -0.00266 2.13729 A11 2.13705 -0.00121 -0.00480 -0.00094 -0.00572 2.13133 A12 2.00614 0.00075 0.00560 0.00277 0.00840 2.01454 A13 2.28489 -0.00010 -0.00242 -0.00088 -0.00327 2.28162 A14 1.88515 -0.00020 0.00088 0.00067 0.00158 1.88672 A15 2.11288 0.00030 0.00153 0.00023 0.00178 2.11466 A16 2.03808 0.00021 0.00066 -0.00054 0.00012 2.03821 A17 1.78967 -0.00010 -0.00033 -0.00021 -0.00054 1.78912 A18 1.90543 -0.00005 0.00025 -0.00034 -0.00009 1.90534 A19 1.92261 -0.00008 -0.00089 -0.00052 -0.00140 1.92121 A20 1.95139 0.00012 0.00002 0.00078 0.00080 1.95220 A21 1.95473 0.00001 -0.00033 0.00019 -0.00013 1.95460 A22 1.93454 0.00007 0.00112 0.00004 0.00116 1.93571 A23 2.05091 0.00201 0.00261 0.00613 0.00866 2.05957 A24 2.21679 -0.00114 0.00004 -0.00363 -0.00366 2.21313 A25 2.01538 -0.00086 -0.00234 -0.00248 -0.00490 2.01048 A26 2.08811 0.00094 -0.00103 0.00525 0.00422 2.09233 A27 1.91701 -0.00013 -0.00162 -0.00121 -0.00281 1.91420 A28 1.93738 -0.00002 0.00395 0.00245 0.00640 1.94377 A29 1.78324 0.00003 0.00161 -0.00017 0.00143 1.78467 A30 1.92678 0.00044 -0.00524 0.00395 -0.00128 1.92550 A31 1.94445 -0.00003 0.00138 -0.00157 -0.00016 1.94429 A32 1.95070 -0.00032 0.00051 -0.00379 -0.00330 1.94740 D1 0.03419 -0.00007 -0.00572 -0.00102 -0.00675 0.02744 D2 -3.13303 -0.00016 -0.00566 -0.00298 -0.00864 3.14152 D3 -3.08867 -0.00001 -0.00217 -0.00111 -0.00328 -3.09194 D4 0.02731 -0.00011 -0.00210 -0.00307 -0.00517 0.02214 D5 0.42410 0.00018 0.01803 0.01668 0.03470 0.45881 D6 -2.74266 0.00014 0.02149 0.01760 0.03908 -2.70358 D7 -2.73500 0.00012 0.01469 0.01676 0.03145 -2.70354 D8 0.38143 0.00008 0.01815 0.01768 0.03583 0.41726 D9 -0.96892 -0.00030 -0.02366 0.01106 -0.01259 -0.98151 D10 2.18822 0.00031 -0.01033 0.00834 -0.00201 2.18621 D11 2.19691 -0.00020 -0.02369 0.01294 -0.01074 2.18617 D12 -0.92913 0.00041 -0.01037 0.01021 -0.00016 -0.92930 D13 0.02898 0.00037 -0.00164 -0.00130 -0.00293 0.02605 D14 -3.12185 0.00088 -0.00044 -0.00036 -0.00079 -3.12264 D15 -3.12928 -0.00028 -0.01587 0.00163 -0.01424 3.13966 D16 0.00308 0.00023 -0.01466 0.00258 -0.01210 -0.00902 D17 -2.14416 -0.00017 -0.01262 -0.05953 -0.07214 -2.21630 D18 1.01411 -0.00035 -0.02258 -0.06051 -0.08311 0.93100 D19 0.98885 0.00030 -0.01154 -0.05867 -0.07019 0.91867 D20 -2.13607 0.00012 -0.02149 -0.05965 -0.08115 -2.21722 D21 -3.14063 0.00007 0.00648 -0.00820 -0.00173 3.14083 D22 -0.02124 0.00003 0.00945 -0.00740 0.00206 -0.01918 D23 3.00545 -0.00005 0.00118 -0.00081 0.00038 3.00582 D24 -1.20601 0.00002 0.00114 -0.00017 0.00098 -1.20503 D25 0.92208 0.00002 0.00214 -0.00067 0.00147 0.92355 D26 0.03699 -0.00004 -0.02345 0.01069 -0.01273 0.02425 D27 -3.11935 0.00011 -0.01455 0.01154 -0.00304 -3.12239 D28 -1.21398 -0.00018 -0.01428 -0.01512 -0.02941 -1.24339 D29 0.92176 0.00026 -0.01931 -0.00931 -0.02866 0.89309 D30 3.00369 -0.00011 -0.01609 -0.01269 -0.02874 2.97495 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.296106 0.001800 NO RMS Displacement 0.088809 0.001200 NO Predicted change in Energy=-5.177541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118584 2.079255 -1.533824 2 6 0 1.125620 1.736883 -1.890660 3 6 0 2.372029 2.180825 -1.254487 4 6 0 2.709905 3.463726 -1.103053 5 6 0 -0.459741 3.005542 -0.438314 6 1 0 -0.993761 1.657006 -2.044972 7 1 0 1.280816 1.035221 -2.724835 8 1 0 3.032052 1.366127 -0.928019 9 8 0 0.169833 3.920342 0.049503 10 8 0 -1.727968 2.696518 0.004508 11 6 0 -2.255399 3.501169 1.092801 12 1 0 -3.295637 3.163079 1.155371 13 1 0 -1.698637 3.277226 2.007726 14 1 0 -2.184311 4.564740 0.842575 15 1 0 2.059905 4.285805 -1.426730 16 6 0 3.991571 3.873769 -0.474884 17 8 0 3.941666 4.767839 0.575495 18 8 0 5.100204 3.510158 -0.788464 19 6 0 2.662122 5.251900 1.050839 20 1 0 2.229639 5.933612 0.313836 21 1 0 1.972074 4.423665 1.254862 22 1 0 2.940147 5.780457 1.969641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338879 0.000000 3 C 2.508286 1.468106 0.000000 4 C 3.178470 2.472301 1.335263 0.000000 5 C 1.474631 2.496433 3.060264 3.270851 0.000000 6 H 1.097953 2.126492 3.496826 4.227125 2.164504 7 H 2.113489 1.101028 2.159880 3.251171 3.484233 8 H 3.286648 2.167629 1.098155 2.129398 3.888458 9 O 2.445345 3.073314 3.094508 2.826455 1.212925 10 O 2.310323 3.557460 4.319836 4.637889 1.378400 11 C 3.672461 4.842007 5.354078 5.429311 2.411295 12 H 4.301175 5.555165 6.236560 6.423193 3.256833 13 H 4.058851 5.054355 5.330521 5.398794 2.755320 14 H 4.011500 5.140330 5.553463 5.380618 2.654415 15 H 3.102603 2.754111 2.134955 1.096851 2.994103 16 C 4.608146 3.845046 2.469161 1.485059 4.535342 17 O 5.306915 4.816507 3.536275 2.456720 4.848286 18 O 5.462489 4.489616 3.070381 2.411359 5.593766 19 C 4.947574 4.834108 3.850998 2.799840 4.124285 20 H 4.876891 4.867360 4.069806 2.887657 4.046243 21 H 4.200462 4.222510 3.389267 2.650593 3.285063 22 H 5.943820 5.877493 4.865707 3.855088 5.005760 6 7 8 9 10 6 H 0.000000 7 H 2.454084 0.000000 8 H 4.188002 2.530786 0.000000 9 O 3.295978 4.153933 3.958770 0.000000 10 O 2.412470 4.388849 5.029645 2.258632 0.000000 11 C 3.852049 5.758477 6.049731 2.673187 1.452594 12 H 4.220081 6.366137 6.899941 3.715626 1.999938 13 H 4.421122 6.025020 5.886452 2.781981 2.085897 14 H 4.267348 6.098444 6.369974 2.566360 2.097823 15 H 4.076479 3.585855 3.117419 2.425942 4.349971 16 C 5.677389 4.524139 2.722917 3.857827 5.859083 17 O 6.395512 5.648429 3.828786 3.901492 6.063097 18 O 6.492256 4.945965 2.982213 5.017867 6.922047 19 C 5.989389 5.826157 4.376295 2.997869 5.186297 20 H 5.851806 5.841919 4.800832 2.892391 5.122217 21 H 5.228717 5.272322 3.903468 2.225824 4.270449 22 H 6.971054 6.878136 5.281211 3.849882 5.929901 11 12 13 14 15 11 C 0.000000 12 H 1.095589 0.000000 13 H 1.094176 1.813821 0.000000 14 H 1.094921 1.815914 1.803094 0.000000 15 H 5.058214 6.050586 5.190314 4.820883 0.000000 16 C 6.451441 7.501081 6.236801 6.352531 2.192514 17 O 6.346312 7.435729 6.007182 6.135159 2.789675 18 O 7.592373 8.624912 7.355078 7.539004 3.201942 19 C 5.220041 6.314190 4.881720 4.899334 2.726601 20 H 5.161311 6.238005 5.035574 4.651486 2.402841 21 H 4.329987 5.417357 3.918577 4.179164 2.686569 22 H 5.740880 6.811660 5.271237 5.385937 3.813678 16 17 18 19 20 16 C 0.000000 17 O 1.380271 0.000000 18 O 1.208144 2.187317 0.000000 19 C 2.448369 1.448275 3.515814 0.000000 20 H 2.823019 2.087709 3.915142 1.093136 0.000000 21 H 2.715286 2.111703 3.846410 1.097162 1.797723 22 H 3.273630 1.993007 4.174595 1.095841 1.808305 21 22 21 H 0.000000 22 H 1.813549 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661476 1.639786 0.217846 2 6 0 -0.486025 2.249629 0.020357 3 6 0 0.784501 1.606538 -0.336762 4 6 0 1.348626 0.632156 0.381060 5 6 0 -1.882460 0.183824 0.141172 6 1 0 -2.570802 2.214378 0.438008 7 1 0 -0.419621 3.345820 0.099208 8 1 0 1.260521 2.009218 -1.240752 9 8 0 -1.120090 -0.742752 0.318482 10 8 0 -3.208678 -0.032467 -0.165990 11 6 0 -3.634792 -1.415671 -0.289284 12 1 0 -4.721881 -1.321237 -0.387445 13 1 0 -3.181513 -1.852833 -1.184073 14 1 0 -3.351305 -1.977593 0.606668 15 1 0 0.883667 0.223276 1.286439 16 6 0 2.647796 0.021819 0.000211 17 8 0 2.708857 -1.352128 -0.116797 18 8 0 3.683919 0.603157 -0.219122 19 6 0 1.518834 -2.148404 0.100670 20 1 0 1.263642 -2.146148 1.163599 21 1 0 0.675183 -1.777288 -0.494552 22 1 0 1.840030 -3.142129 -0.231308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6056455 0.5206429 0.4026220 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 412.4102409587 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001066 -0.000343 -0.004984 Ang= -0.59 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) = -0.218514214521 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9944 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 0.000248497 -0.000429539 -0.000745606 2 6 -0.000551900 0.000181914 0.000249158 3 6 0.000667042 0.000195347 -0.000117112 4 6 -0.000793953 0.000429317 -0.000228652 5 6 0.000043881 0.000279878 0.000911971 6 1 0.000062729 0.000079512 -0.000020402 7 1 -0.000003782 -0.000061364 0.000067575 8 1 0.000137127 -0.000184938 0.000152411 9 8 -0.000521531 -0.000096967 -0.000411566 10 8 0.000234741 -0.000145654 -0.000270076 11 6 -0.000125505 0.000178263 0.000169627 12 1 -0.000052691 -0.000020424 -0.000050346 13 1 0.000054605 0.000015591 -0.000054239 14 1 0.000001075 -0.000024017 0.000049102 15 1 0.000174902 -0.000186445 0.000180146 16 6 0.000163445 -0.000211189 0.000449340 17 8 0.000069090 -0.000040508 -0.000101105 18 8 0.000160643 -0.000238875 -0.000376798 19 6 -0.000650892 -0.000120409 -0.000501189 20 1 0.000217811 0.000662827 -0.000152409 21 1 0.000473089 -0.000309226 0.000451583 22 1 -0.000008425 0.000046907 0.000348589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911971 RMS 0.000319165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805164 RMS 0.000444751 Search for a local minimum. Step number 25 out of a maximum of 93 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 23 24 25 DE= -5.88D-05 DEPred=-5.18D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D+00 5.4181D-01 Trust test= 1.14D+00 RLast= 1.81D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00224 0.00880 0.01297 0.01369 Eigenvalues --- 0.01624 0.01935 0.02226 0.02462 0.02593 Eigenvalues --- 0.02673 0.03402 0.04482 0.04777 0.05268 Eigenvalues --- 0.09717 0.10409 0.10945 0.11025 0.13404 Eigenvalues --- 0.15103 0.15667 0.15975 0.15980 0.16046 Eigenvalues --- 0.16077 0.16186 0.16371 0.16570 0.19205 Eigenvalues --- 0.21740 0.22123 0.23082 0.25041 0.25180 Eigenvalues --- 0.26385 0.27035 0.28939 0.33644 0.33704 Eigenvalues --- 0.33834 0.35769 0.36617 0.37085 0.37169 Eigenvalues --- 0.37197 0.37398 0.37631 0.40034 0.40787 Eigenvalues --- 0.42389 0.44678 0.45504 0.48424 0.56956 Eigenvalues --- 0.60872 0.79646 0.85950 0.96473 1.76830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.19307992D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00126 -1.33602 0.25447 1.01114 -0.93086 Iteration 1 RMS(Cart)= 0.12059692 RMS(Int)= 0.00419762 Iteration 2 RMS(Cart)= 0.00845281 RMS(Int)= 0.00001415 Iteration 3 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 -0.00010 -0.00035 -0.00049 -0.00084 2.52927 R2 2.78665 0.00046 0.00002 0.00128 0.00130 2.78795 R3 2.07483 -0.00007 -0.00052 -0.00048 -0.00100 2.07383 R4 2.77432 0.00058 0.00036 -0.00019 0.00017 2.77449 R5 2.08064 -0.00001 -0.00050 -0.00020 -0.00070 2.07994 R6 2.52328 -0.00001 0.00026 -0.00004 0.00022 2.52351 R7 2.07521 0.00026 -0.00012 0.00065 0.00053 2.07575 R8 2.07275 -0.00030 0.00018 -0.00107 -0.00089 2.07186 R9 2.80635 0.00036 -0.00045 -0.00014 -0.00059 2.80576 R10 2.29210 -0.00051 0.00001 -0.00047 -0.00046 2.29164 R11 2.60480 -0.00015 -0.00038 -0.00047 -0.00084 2.60396 R12 2.74500 0.00021 -0.00004 0.00066 0.00062 2.74562 R13 2.07036 0.00005 -0.00002 0.00001 -0.00001 2.07035 R14 2.06769 -0.00002 0.00007 -0.00011 -0.00004 2.06765 R15 2.06910 -0.00003 0.00002 0.00008 0.00011 2.06921 R16 2.60833 0.00019 -0.00080 0.00033 -0.00047 2.60786 R17 2.28306 0.00032 0.00069 0.00080 0.00149 2.28455 R18 2.73684 0.00011 -0.00162 -0.00042 -0.00205 2.73479 R19 2.06573 0.00043 -0.00152 0.00105 -0.00047 2.06526 R20 2.07334 0.00002 0.00178 0.00019 0.00196 2.07530 R21 2.07084 0.00031 -0.00011 0.00089 0.00079 2.07162 A1 2.18171 0.00109 -0.00307 -0.00124 -0.00431 2.17741 A2 2.11568 -0.00056 0.00171 0.00067 0.00238 2.11805 A3 1.98561 -0.00053 0.00134 0.00056 0.00189 1.98751 A4 2.20948 0.00181 -0.00343 -0.00051 -0.00394 2.20554 A5 2.08964 -0.00090 0.00209 0.00028 0.00237 2.09201 A6 1.98378 -0.00091 0.00131 0.00018 0.00149 1.98526 A7 2.15857 0.00096 -0.00165 -0.00002 -0.00167 2.15690 A8 1.99847 -0.00047 0.00035 -0.00004 0.00031 1.99878 A9 2.12585 -0.00049 0.00124 0.00007 0.00131 2.12715 A10 2.13729 0.00065 -0.00359 0.00080 -0.00279 2.13450 A11 2.13133 -0.00119 0.00094 -0.00427 -0.00334 2.12799 A12 2.01454 0.00054 0.00267 0.00346 0.00613 2.02067 A13 2.28162 0.00029 -0.00234 -0.00084 -0.00320 2.27842 A14 1.88672 -0.00033 0.00143 -0.00033 0.00109 1.88782 A15 2.11466 0.00003 0.00087 0.00110 0.00196 2.11663 A16 2.03821 0.00011 -0.00020 0.00031 0.00011 2.03831 A17 1.78912 -0.00005 -0.00002 -0.00022 -0.00024 1.78888 A18 1.90534 -0.00008 0.00030 -0.00045 -0.00015 1.90519 A19 1.92121 0.00007 -0.00017 -0.00003 -0.00020 1.92101 A20 1.95220 0.00008 -0.00033 0.00065 0.00031 1.95251 A21 1.95460 0.00001 0.00003 0.00004 0.00007 1.95467 A22 1.93571 -0.00002 0.00019 -0.00002 0.00016 1.93587 A23 2.05957 0.00086 0.00485 0.00224 0.00711 2.06668 A24 2.21313 -0.00083 -0.00173 -0.00263 -0.00434 2.20879 A25 2.01048 -0.00004 -0.00318 0.00040 -0.00275 2.00772 A26 2.09233 0.00064 0.00301 0.00115 0.00415 2.09648 A27 1.91420 0.00002 -0.00502 -0.00046 -0.00548 1.90872 A28 1.94377 -0.00052 0.00491 -0.00123 0.00369 1.94746 A29 1.78467 -0.00002 -0.00019 -0.00037 -0.00058 1.78409 A30 1.92550 0.00079 0.00079 0.00543 0.00623 1.93173 A31 1.94429 -0.00012 0.00007 -0.00084 -0.00080 1.94349 A32 1.94740 -0.00023 -0.00066 -0.00305 -0.00372 1.94367 D1 0.02744 0.00013 0.00351 0.00066 0.00418 0.03161 D2 3.14152 0.00006 0.00215 -0.00169 0.00045 -3.14121 D3 -3.09194 0.00011 0.00435 0.00162 0.00597 -3.08597 D4 0.02214 0.00004 0.00298 -0.00073 0.00225 0.02438 D5 0.45881 0.00031 0.05592 0.02094 0.07686 0.53566 D6 -2.70358 -0.00003 0.05335 0.01677 0.07013 -2.63344 D7 -2.70354 0.00032 0.05516 0.02005 0.07520 -2.62835 D8 0.41726 -0.00002 0.05258 0.01588 0.06847 0.48573 D9 -0.98151 -0.00007 -0.02631 -0.00565 -0.03196 -1.01347 D10 2.18621 0.00018 -0.02383 -0.00618 -0.03001 2.15621 D11 2.18617 0.00000 -0.02501 -0.00343 -0.02845 2.15772 D12 -0.92930 0.00025 -0.02254 -0.00396 -0.02650 -0.95580 D13 0.02605 0.00036 0.00276 0.00120 0.00395 0.03000 D14 -3.12264 0.00071 0.00315 -0.00002 0.00314 -3.11950 D15 3.13966 0.00010 0.00009 0.00176 0.00184 3.14151 D16 -0.00902 0.00045 0.00048 0.00054 0.00103 -0.00799 D17 -2.21630 -0.00022 -0.07053 -0.02617 -0.09668 -2.31299 D18 0.93100 -0.00011 -0.07425 -0.02728 -0.10153 0.82947 D19 0.91867 0.00011 -0.07016 -0.02731 -0.09748 0.82119 D20 -2.21722 0.00022 -0.07389 -0.02843 -0.10232 -2.31954 D21 3.14083 0.00018 -0.00046 0.00439 0.00396 -3.13840 D22 -0.01918 -0.00012 -0.00273 0.00067 -0.00209 -0.02126 D23 3.00582 0.00000 0.00260 0.00076 0.00336 3.00918 D24 -1.20503 0.00003 0.00234 0.00119 0.00353 -1.20150 D25 0.92355 -0.00001 0.00266 0.00085 0.00351 0.92706 D26 0.02425 0.00008 -0.00371 -0.00574 -0.00945 0.01480 D27 -3.12239 -0.00002 -0.00040 -0.00477 -0.00517 -3.12756 D28 -1.24339 -0.00033 -0.04973 -0.01858 -0.06828 -1.31167 D29 0.89309 0.00033 -0.04883 -0.01285 -0.06170 0.83139 D30 2.97495 -0.00020 -0.04744 -0.01721 -0.06467 2.91028 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.386647 0.001800 NO RMS Displacement 0.122715 0.001200 NO Predicted change in Energy=-1.319355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140386 2.121060 -1.582879 2 6 0 1.104380 1.771522 -1.928968 3 6 0 2.341601 2.165010 -1.243365 4 6 0 2.711286 3.434659 -1.057441 5 6 0 -0.481944 3.007956 -0.454465 6 1 0 -1.013265 1.736612 -2.125664 7 1 0 1.267106 1.103235 -2.788249 8 1 0 2.966416 1.324475 -0.912198 9 8 0 0.130655 3.933463 0.034163 10 8 0 -1.726813 2.647500 0.013651 11 6 0 -2.251721 3.410790 1.132954 12 1 0 -3.277100 3.034100 1.216664 13 1 0 -1.661656 3.188754 2.027213 14 1 0 -2.225501 4.481043 0.903076 15 1 0 2.093169 4.278783 -1.385220 16 6 0 3.985015 3.790774 -0.382704 17 8 0 3.957200 4.751413 0.607679 18 8 0 5.075776 3.321488 -0.609706 19 6 0 2.705069 5.373782 0.980756 20 1 0 2.413967 6.092362 0.210493 21 1 0 1.913512 4.628270 1.134692 22 1 0 2.966780 5.877815 1.918432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338431 0.000000 3 C 2.505486 1.468196 0.000000 4 C 3.183341 2.471382 1.335382 0.000000 5 C 1.475318 2.493863 3.050463 3.277556 0.000000 6 H 1.097422 2.127047 3.495297 4.230454 2.165993 7 H 2.114218 1.100659 2.160688 3.242976 3.483344 8 H 3.276672 2.168144 1.098437 2.130508 3.864559 9 O 2.443991 3.078314 3.106088 2.846060 1.212683 10 O 2.311449 3.543552 4.285426 4.632881 1.377955 11 C 3.673811 4.829698 5.319536 5.424928 2.411283 12 H 4.302332 5.539538 6.194906 6.418159 3.256724 13 H 4.060418 5.030991 5.269800 5.357068 2.753748 14 H 4.012131 5.142965 5.552444 5.413909 2.655729 15 H 3.111849 2.749495 2.133044 1.096382 3.018694 16 C 4.609479 3.842703 2.466710 1.484747 4.535601 17 O 5.339242 4.842820 3.567353 2.461456 4.886081 18 O 5.440261 4.462603 3.035569 2.409168 5.568721 19 C 5.024842 4.899488 3.921103 2.813270 4.220669 20 H 5.050954 4.996196 4.188441 2.959635 4.282760 21 H 4.229632 4.266347 3.450517 2.620419 3.299856 22 H 6.002238 5.927281 4.916577 3.858770 5.075473 6 7 8 9 10 6 H 0.000000 7 H 2.457697 0.000000 8 H 4.180935 2.540900 0.000000 9 O 3.286269 4.155445 3.967865 0.000000 10 O 2.432188 4.381660 4.963264 2.259273 0.000000 11 C 3.867201 5.751764 5.980327 2.675116 1.452921 12 H 4.240234 6.357466 6.814423 3.717520 2.000023 13 H 4.446967 6.009634 5.790917 2.781945 2.086057 14 H 4.263178 6.101948 6.341541 2.570278 2.098011 15 H 4.081767 3.568610 3.116768 2.446498 4.382943 16 C 5.678053 4.516253 2.720393 3.879462 5.838592 17 O 6.423839 5.663757 3.877574 3.954795 6.089937 18 O 6.471969 4.916571 2.920439 5.024271 6.864259 19 C 6.058454 5.874582 4.477551 3.098090 5.292399 20 H 6.014658 5.932886 4.929339 3.147293 5.389980 21 H 5.249537 5.313490 4.026590 2.207374 4.293269 22 H 7.024602 6.916528 5.361471 3.921043 6.007741 11 12 13 14 15 11 C 0.000000 12 H 1.095584 0.000000 13 H 1.094155 1.813992 0.000000 14 H 1.094977 1.815996 1.803225 0.000000 15 H 5.096340 6.095804 5.189564 4.891638 0.000000 16 C 6.429501 7.474546 6.168875 6.379672 2.195968 17 O 6.373687 7.460236 6.002376 6.195656 2.769411 18 O 7.532400 8.555043 7.236294 7.545975 3.227040 19 C 5.333505 6.427761 4.993767 5.011341 2.677927 20 H 5.459891 6.538623 5.323731 4.959908 2.436859 21 H 4.339520 5.430521 3.956088 4.148103 2.550368 22 H 5.825457 6.896755 5.353999 5.471901 3.772826 16 17 18 19 20 16 C 0.000000 17 O 1.380021 0.000000 18 O 1.208934 2.185847 0.000000 19 C 2.450143 1.447191 3.515926 0.000000 20 H 2.849102 2.082659 3.928829 1.092887 0.000000 21 H 2.700928 2.114135 3.840640 1.098202 1.802266 22 H 3.269215 1.991930 4.168232 1.096256 1.807951 21 22 21 H 0.000000 22 H 1.812452 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689201 1.614291 0.301645 2 6 0 -0.522107 2.240726 0.109630 3 6 0 0.741598 1.619198 -0.305521 4 6 0 1.339485 0.636738 0.373115 5 6 0 -1.896354 0.160317 0.161600 6 1 0 -2.598976 2.169409 0.563349 7 1 0 -0.458530 3.332181 0.236655 8 1 0 1.182245 2.046624 -1.216401 9 8 0 -1.136805 -0.765952 0.350564 10 8 0 -3.203331 -0.052632 -0.219485 11 6 0 -3.613576 -1.433559 -0.408481 12 1 0 -4.694314 -1.340820 -0.562459 13 1 0 -3.109655 -1.840385 -1.290372 14 1 0 -3.375472 -2.021705 0.483912 15 1 0 0.905969 0.205149 1.282977 16 6 0 2.632278 0.053155 -0.065738 17 8 0 2.751992 -1.321039 -0.107200 18 8 0 3.621127 0.663117 -0.399868 19 6 0 1.628694 -2.159078 0.253709 20 1 0 1.508179 -2.155441 1.339925 21 1 0 0.704471 -1.830500 -0.240148 22 1 0 1.947317 -3.143202 -0.109272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5751828 0.5181339 0.4024660 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 411.7511723376 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002056 -0.000767 -0.007185 Ang= -0.86 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) = -0.218523373789 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9944 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 0.000263275 -0.000541653 -0.000550740 2 6 -0.000657551 -0.000104645 0.000444512 3 6 0.000898970 0.000039496 -0.000399078 4 6 -0.000793597 0.000941876 0.000107596 5 6 -0.000175670 0.000641476 0.000602850 6 1 -0.000017856 0.000151414 -0.000025280 7 1 0.000053611 -0.000049431 -0.000033326 8 1 0.000216891 -0.000117840 0.000196214 9 8 -0.000353116 -0.000170954 -0.000249587 10 8 0.000214471 -0.000068026 -0.000169262 11 6 -0.000057389 0.000135284 0.000073295 12 1 -0.000038545 -0.000025609 -0.000039307 13 1 0.000045858 0.000024980 -0.000022885 14 1 0.000017006 -0.000077432 0.000049786 15 1 0.000176317 -0.000123942 0.000011208 16 6 0.000543460 -0.000713319 0.000161491 17 8 0.000339515 -0.000236265 -0.000427408 18 8 -0.000093993 -0.000043124 -0.000197898 19 6 -0.001124431 -0.000281167 -0.000283607 20 1 0.000323558 0.000587436 -0.000128675 21 1 0.000350530 -0.000144747 0.000571682 22 1 -0.000131316 0.000176191 0.000308423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124431 RMS 0.000366448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001196279 RMS 0.000338195 Search for a local minimum. Step number 26 out of a maximum of 93 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 24 25 26 DE= -9.16D-06 DEPred=-1.32D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D+00 8.3505D-01 Trust test= 6.94D-01 RLast= 2.78D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00215 0.00812 0.01297 0.01385 Eigenvalues --- 0.01628 0.01993 0.02227 0.02460 0.02592 Eigenvalues --- 0.02671 0.03498 0.04615 0.04911 0.05267 Eigenvalues --- 0.09548 0.10411 0.10971 0.11023 0.13429 Eigenvalues --- 0.15072 0.15613 0.15975 0.16022 0.16049 Eigenvalues --- 0.16092 0.16225 0.16307 0.16560 0.18840 Eigenvalues --- 0.21756 0.22107 0.23022 0.24862 0.25083 Eigenvalues --- 0.26268 0.27179 0.28942 0.33648 0.33705 Eigenvalues --- 0.33806 0.35990 0.36641 0.37094 0.37186 Eigenvalues --- 0.37196 0.37388 0.37552 0.40036 0.40700 Eigenvalues --- 0.42386 0.44650 0.45792 0.50825 0.56457 Eigenvalues --- 0.60872 0.78170 0.85782 0.96330 1.75827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.63614397D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75450 0.32656 -0.47090 -0.04354 0.43339 Iteration 1 RMS(Cart)= 0.13373492 RMS(Int)= 0.00516244 Iteration 2 RMS(Cart)= 0.01144444 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00004780 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52927 0.00003 0.00050 -0.00031 0.00019 2.52946 R2 2.78795 0.00054 -0.00060 0.00113 0.00053 2.78848 R3 2.07383 -0.00003 0.00077 -0.00016 0.00061 2.07444 R4 2.77449 0.00058 -0.00063 0.00041 -0.00022 2.77426 R5 2.07994 0.00006 0.00078 0.00007 0.00085 2.08080 R6 2.52351 0.00006 -0.00044 0.00034 -0.00010 2.52340 R7 2.07575 0.00027 0.00029 0.00036 0.00065 2.07640 R8 2.07186 -0.00020 0.00015 -0.00036 -0.00021 2.07165 R9 2.80576 0.00002 0.00141 -0.00032 0.00109 2.80686 R10 2.29164 -0.00041 0.00003 -0.00036 -0.00033 2.29131 R11 2.60396 -0.00020 0.00040 -0.00043 -0.00003 2.60393 R12 2.74562 0.00009 0.00031 0.00000 0.00032 2.74594 R13 2.07035 0.00004 0.00004 -0.00002 0.00002 2.07038 R14 2.06765 0.00000 -0.00007 -0.00005 -0.00012 2.06754 R15 2.06921 -0.00009 0.00019 -0.00021 -0.00002 2.06919 R16 2.60786 0.00010 -0.00020 0.00017 -0.00003 2.60783 R17 2.28455 -0.00003 -0.00097 0.00030 -0.00067 2.28388 R18 2.73479 0.00077 0.00123 0.00001 0.00124 2.73603 R19 2.06526 0.00039 0.00169 0.00051 0.00220 2.06746 R20 2.07530 -0.00007 -0.00204 0.00010 -0.00194 2.07336 R21 2.07162 0.00031 0.00073 0.00035 0.00108 2.07271 A1 2.17741 0.00071 0.00487 -0.00001 0.00487 2.18227 A2 2.11805 -0.00028 -0.00320 0.00062 -0.00257 2.11548 A3 1.98751 -0.00043 -0.00166 -0.00060 -0.00225 1.98525 A4 2.20554 0.00112 0.00654 0.00041 0.00696 2.21250 A5 2.09201 -0.00051 -0.00433 0.00007 -0.00425 2.08776 A6 1.98526 -0.00061 -0.00217 -0.00049 -0.00266 1.98260 A7 2.15690 0.00057 0.00304 0.00056 0.00360 2.16050 A8 1.99878 -0.00014 -0.00131 -0.00005 -0.00136 1.99742 A9 2.12715 -0.00042 -0.00176 -0.00046 -0.00222 2.12493 A10 2.13450 0.00064 0.00471 -0.00039 0.00432 2.13881 A11 2.12799 -0.00120 -0.00002 -0.00117 -0.00119 2.12680 A12 2.02067 0.00055 -0.00467 0.00157 -0.00311 2.01757 A13 2.27842 0.00018 0.00284 -0.00036 0.00249 2.28091 A14 1.88782 -0.00020 -0.00170 -0.00021 -0.00190 1.88592 A15 2.11663 0.00002 -0.00109 0.00056 -0.00053 2.11610 A16 2.03831 0.00003 0.00020 -0.00011 0.00009 2.03840 A17 1.78888 -0.00005 -0.00025 0.00015 -0.00009 1.78879 A18 1.90519 -0.00004 -0.00045 -0.00023 -0.00068 1.90451 A19 1.92101 0.00004 0.00002 0.00005 0.00007 1.92109 A20 1.95251 0.00006 0.00095 0.00001 0.00096 1.95347 A21 1.95467 0.00002 -0.00002 0.00012 0.00010 1.95477 A22 1.93587 -0.00003 -0.00026 -0.00011 -0.00037 1.93550 A23 2.06668 0.00008 -0.00452 0.00288 -0.00160 2.06508 A24 2.20879 -0.00027 0.00052 -0.00145 -0.00088 2.20790 A25 2.00772 0.00019 0.00384 -0.00143 0.00246 2.01018 A26 2.09648 0.00052 -0.00481 0.00281 -0.00200 2.09448 A27 1.90872 -0.00012 0.00612 -0.00159 0.00453 1.91325 A28 1.94746 -0.00020 -0.00691 0.00079 -0.00612 1.94134 A29 1.78409 0.00015 -0.00001 -0.00009 -0.00009 1.78400 A30 1.93173 0.00070 0.00162 0.00426 0.00586 1.93760 A31 1.94349 -0.00024 -0.00052 -0.00142 -0.00192 1.94157 A32 1.94367 -0.00035 -0.00045 -0.00238 -0.00280 1.94087 D1 0.03161 0.00015 -0.00536 0.00179 -0.00357 0.02804 D2 -3.14121 0.00025 -0.00338 0.00162 -0.00175 3.14022 D3 -3.08597 0.00000 -0.00679 0.00085 -0.00595 -3.09192 D4 0.02438 0.00009 -0.00481 0.00068 -0.00412 0.02026 D5 0.53566 0.00008 -0.07468 0.01402 -0.06065 0.47501 D6 -2.63344 -0.00002 -0.07211 0.01400 -0.05810 -2.69155 D7 -2.62835 0.00023 -0.07337 0.01492 -0.05845 -2.68680 D8 0.48573 0.00012 -0.07079 0.01490 -0.05590 0.42983 D9 -1.01347 0.00029 0.03976 0.00761 0.04737 -0.96610 D10 2.15621 0.00025 0.04138 0.00547 0.04684 2.20305 D11 2.15772 0.00021 0.03792 0.00776 0.04568 2.20339 D12 -0.95580 0.00016 0.03954 0.00562 0.04515 -0.91064 D13 0.03000 0.00011 0.00450 -0.00586 -0.00135 0.02865 D14 -3.11950 0.00029 0.00822 -0.00414 0.00407 -3.11543 D15 3.14151 0.00017 0.00278 -0.00356 -0.00077 3.14074 D16 -0.00799 0.00034 0.00650 -0.00184 0.00465 -0.00334 D17 -2.31299 0.00000 0.09451 0.00603 0.10052 -2.21246 D18 0.82947 0.00010 0.10255 0.00364 0.10619 0.93566 D19 0.82119 0.00017 0.09797 0.00764 0.10562 0.92681 D20 -2.31954 0.00026 0.10602 0.00525 0.11129 -2.20826 D21 -3.13840 0.00003 -0.00003 -0.00222 -0.00226 -3.14065 D22 -0.02126 -0.00006 0.00232 -0.00226 0.00006 -0.02120 D23 3.00918 0.00000 -0.00440 -0.00019 -0.00458 3.00460 D24 -1.20150 0.00002 -0.00363 -0.00020 -0.00383 -1.20533 D25 0.92706 -0.00002 -0.00424 -0.00044 -0.00469 0.92237 D26 0.01480 0.00031 0.01602 -0.00369 0.01232 0.02712 D27 -3.12756 0.00022 0.00884 -0.00157 0.00729 -3.12027 D28 -1.31167 -0.00026 0.06859 -0.01231 0.05625 -1.25542 D29 0.83139 0.00041 0.07014 -0.00747 0.06270 0.89410 D30 2.91028 -0.00001 0.06649 -0.00995 0.05653 2.96682 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.410897 0.001800 NO RMS Displacement 0.137023 0.001200 NO Predicted change in Energy=-6.545472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120492 2.067486 -1.531043 2 6 0 1.125704 1.726937 -1.881318 3 6 0 2.371166 2.184460 -1.253027 4 6 0 2.698973 3.470324 -1.104048 5 6 0 -0.469135 3.008691 -0.449389 6 1 0 -0.992393 1.633018 -2.037078 7 1 0 1.283732 1.012555 -2.704197 8 1 0 3.041674 1.375775 -0.930888 9 8 0 0.148406 3.943202 0.014838 10 8 0 -1.729561 2.688125 0.005892 11 6 0 -2.264743 3.505075 1.081827 12 1 0 -3.299369 3.152218 1.155114 13 1 0 -1.699647 3.306792 1.997463 14 1 0 -2.210945 4.564768 0.811444 15 1 0 2.040543 4.287383 -1.421378 16 6 0 3.986592 3.885119 -0.490719 17 8 0 3.952691 4.771447 0.566487 18 8 0 5.091162 3.528185 -0.827143 19 6 0 2.682083 5.246628 1.072467 20 1 0 2.237277 5.941594 0.354053 21 1 0 2.002182 4.412288 1.285542 22 1 0 2.977645 5.762797 1.994013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338533 0.000000 3 C 2.509847 1.468077 0.000000 4 C 3.177996 2.473604 1.335327 0.000000 5 C 1.475600 2.497364 3.064719 3.267812 0.000000 6 H 1.097745 2.125892 3.497478 4.227578 2.164955 7 H 2.112111 1.101111 2.159113 3.256380 3.484432 8 H 3.292103 2.167388 1.098784 2.129452 3.901799 9 O 2.445479 3.076093 3.105047 2.825050 1.212508 10 O 2.310079 3.554994 4.319087 4.632031 1.377939 11 C 3.673087 4.841191 5.356046 5.423812 2.411478 12 H 4.300854 5.552713 6.236239 6.417562 3.256571 13 H 4.059553 5.052078 5.328868 5.384605 2.755015 14 H 4.011691 5.141739 5.560904 5.382770 2.654237 15 H 3.100007 2.757600 2.135401 1.096272 2.979648 16 C 4.610228 3.843981 2.466365 1.485325 4.541293 17 O 5.319949 4.822100 3.536150 2.460776 4.867429 18 O 5.458063 4.481142 3.063552 2.408857 5.597274 19 C 4.973896 4.851328 3.857650 2.809406 4.153864 20 H 4.911351 4.898551 4.088605 2.906268 4.070885 21 H 4.235209 4.243621 3.397602 2.661382 3.329787 22 H 5.973257 5.893728 4.869865 3.864075 5.043372 6 7 8 9 10 6 H 0.000000 7 H 2.451686 0.000000 8 H 4.190886 2.523274 0.000000 9 O 3.293741 4.155816 3.982094 0.000000 10 O 2.414620 4.385436 5.036318 2.258774 0.000000 11 C 3.853705 5.756588 6.061600 2.674642 1.453088 12 H 4.221398 6.362174 6.907675 3.716590 2.000098 13 H 4.424845 6.022431 5.897812 2.784083 2.085666 14 H 4.265455 6.098419 6.387128 2.566606 2.098198 15 H 4.077185 3.597623 3.117740 2.400283 4.336866 16 C 5.679214 4.522893 2.717246 3.871774 5.861213 17 O 6.409535 5.652432 3.821345 3.932288 6.078033 18 O 6.485772 4.934394 2.973892 5.031104 6.922565 19 C 6.019072 5.843454 4.373356 3.039246 5.210195 20 H 5.891697 5.878568 4.810908 2.910673 5.142186 21 H 5.266082 5.290782 3.900451 2.295912 4.305363 22 H 7.004710 6.892555 5.273055 3.902903 5.963558 11 12 13 14 15 11 C 0.000000 12 H 1.095596 0.000000 13 H 1.094093 1.814540 0.000000 14 H 1.094966 1.816059 1.802934 0.000000 15 H 5.041183 6.036685 5.161303 4.810155 0.000000 16 C 6.457285 7.505407 6.233685 6.369224 2.194322 17 O 6.365985 7.453909 6.011808 6.171963 2.800399 18 O 7.599608 8.629699 7.358159 7.555146 3.199339 19 C 5.244443 6.338072 4.880383 4.947201 2.747906 20 H 5.170538 6.251141 5.014214 4.678839 2.434599 21 H 4.367057 5.450801 3.928421 4.242459 2.710071 22 H 5.780313 6.849801 5.282900 5.454833 3.836652 16 17 18 19 20 16 C 0.000000 17 O 1.380005 0.000000 18 O 1.208576 2.187241 0.000000 19 C 2.449286 1.447845 3.516422 0.000000 20 H 2.828928 2.087347 3.919748 1.094052 0.000000 21 H 2.714939 2.109625 3.845370 1.097173 1.806022 22 H 3.273766 1.992817 4.173652 1.096829 1.808198 21 22 21 H 0.000000 22 H 1.810340 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666573 1.640475 0.205567 2 6 0 -0.490526 2.246848 0.003344 3 6 0 0.782653 1.602317 -0.341394 4 6 0 1.340344 0.626716 0.379912 5 6 0 -1.888918 0.182828 0.148776 6 1 0 -2.575947 2.218518 0.415214 7 1 0 -0.426145 3.344275 0.066227 8 1 0 1.268294 2.006757 -1.240231 9 8 0 -1.131445 -0.740983 0.356096 10 8 0 -3.210457 -0.035309 -0.174745 11 6 0 -3.638965 -1.419739 -0.280571 12 1 0 -4.724257 -1.323715 -0.395676 13 1 0 -3.173262 -1.872737 -1.160886 14 1 0 -3.369754 -1.966974 0.628830 15 1 0 0.867870 0.214170 1.279015 16 6 0 2.647544 0.026786 0.009095 17 8 0 2.724618 -1.344758 -0.122579 18 8 0 3.680890 0.621219 -0.189659 19 6 0 1.541666 -2.157876 0.066422 20 1 0 1.277474 -2.180959 1.127846 21 1 0 0.704779 -1.788615 -0.539428 22 1 0 1.878747 -3.142204 -0.280721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6028498 0.5188015 0.4013877 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 412.0894295041 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001690 0.000891 0.006101 Ang= 0.73 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) = -0.218540113065 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9944 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 -0.000028128 0.000038372 -0.000135360 2 6 -0.000154814 -0.000007915 0.000251838 3 6 0.000419487 -0.000085732 -0.000128161 4 6 -0.000533971 0.000294156 0.000325656 5 6 0.000107365 -0.000090422 -0.000110967 6 1 -0.000023963 0.000061222 -0.000011971 7 1 0.000057869 -0.000023218 -0.000035441 8 1 -0.000005663 0.000020251 0.000041243 9 8 0.000056971 0.000188816 0.000128209 10 8 -0.000089281 -0.000072235 0.000118574 11 6 0.000030824 0.000055536 -0.000076871 12 1 -0.000010936 -0.000010188 -0.000001339 13 1 -0.000020581 0.000005058 -0.000003433 14 1 -0.000012039 -0.000047088 0.000033947 15 1 0.000044216 0.000111698 0.000243182 16 6 0.000547222 -0.000310641 -0.000106401 17 8 0.000296486 -0.000150783 -0.000264352 18 8 -0.000088735 0.000056220 -0.000009293 19 6 -0.000664010 -0.000137196 0.000033653 20 1 0.000021838 -0.000162457 0.000078050 21 1 0.000043877 0.000194828 -0.000419188 22 1 0.000005965 0.000071718 0.000048424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664010 RMS 0.000187302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656704 RMS 0.000318996 Search for a local minimum. Step number 27 out of a maximum of 93 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 23 24 25 26 27 DE= -1.67D-05 DEPred=-6.55D-06 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D+00 8.3813D-01 Trust test= 2.56D+00 RLast= 2.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00215 0.00687 0.01295 0.01386 Eigenvalues --- 0.01675 0.01969 0.02212 0.02500 0.02582 Eigenvalues --- 0.02718 0.03474 0.04412 0.05040 0.05151 Eigenvalues --- 0.08796 0.10412 0.10938 0.11026 0.13511 Eigenvalues --- 0.14589 0.15335 0.15930 0.16004 0.16034 Eigenvalues --- 0.16078 0.16104 0.16236 0.16523 0.17451 Eigenvalues --- 0.21209 0.22052 0.22665 0.24031 0.25116 Eigenvalues --- 0.26062 0.27009 0.29754 0.33649 0.33695 Eigenvalues --- 0.33801 0.35966 0.36524 0.37033 0.37088 Eigenvalues --- 0.37187 0.37326 0.37492 0.39976 0.40677 Eigenvalues --- 0.42386 0.44642 0.45753 0.49069 0.56076 Eigenvalues --- 0.60874 0.85421 0.93412 0.96326 1.69803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.09863245D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73065 0.50972 -0.44092 0.24846 -0.04790 Iteration 1 RMS(Cart)= 0.05344970 RMS(Int)= 0.00092292 Iteration 2 RMS(Cart)= 0.00166369 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52946 0.00001 -0.00041 0.00002 -0.00039 2.52907 R2 2.78848 0.00007 0.00029 0.00029 0.00058 2.78906 R3 2.07444 0.00000 -0.00026 -0.00020 -0.00045 2.07398 R4 2.77426 -0.00002 0.00057 -0.00019 0.00038 2.77464 R5 2.08080 0.00005 -0.00028 0.00006 -0.00022 2.08058 R6 2.52340 -0.00012 -0.00010 0.00016 0.00006 2.52346 R7 2.07640 -0.00001 -0.00030 0.00005 -0.00025 2.07615 R8 2.07165 -0.00001 -0.00001 -0.00043 -0.00044 2.07121 R9 2.80686 -0.00025 -0.00030 0.00038 0.00009 2.80694 R10 2.29131 0.00022 -0.00006 -0.00004 -0.00010 2.29121 R11 2.60393 0.00013 -0.00004 -0.00011 -0.00014 2.60378 R12 2.74594 -0.00003 -0.00016 0.00014 -0.00002 2.74592 R13 2.07038 0.00001 0.00004 -0.00001 0.00003 2.07041 R14 2.06754 -0.00001 0.00002 -0.00002 0.00001 2.06754 R15 2.06919 -0.00005 -0.00017 0.00000 -0.00017 2.06902 R16 2.60783 -0.00051 0.00033 -0.00077 -0.00044 2.60739 R17 2.28388 -0.00010 0.00027 -0.00002 0.00025 2.28413 R18 2.73603 0.00042 0.00013 0.00026 0.00039 2.73642 R19 2.06746 -0.00016 -0.00033 -0.00019 -0.00052 2.06694 R20 2.07336 -0.00026 0.00042 -0.00016 0.00026 2.07362 R21 2.07271 0.00008 -0.00027 0.00058 0.00031 2.07301 A1 2.18227 0.00000 -0.00197 -0.00007 -0.00204 2.18023 A2 2.11548 0.00004 0.00119 0.00039 0.00158 2.11706 A3 1.98525 -0.00004 0.00077 -0.00030 0.00047 1.98573 A4 2.21250 -0.00005 -0.00234 0.00013 -0.00221 2.21028 A5 2.08776 0.00008 0.00191 -0.00009 0.00183 2.08959 A6 1.98260 -0.00003 0.00040 0.00003 0.00042 1.98303 A7 2.16050 -0.00031 -0.00224 -0.00004 -0.00228 2.15822 A8 1.99742 0.00018 0.00083 -0.00025 0.00058 1.99800 A9 2.12493 0.00013 0.00143 0.00029 0.00173 2.12666 A10 2.13881 0.00023 -0.00153 0.00043 -0.00110 2.13772 A11 2.12680 -0.00008 0.00047 -0.00042 0.00005 2.12686 A12 2.01757 -0.00015 0.00105 -0.00001 0.00104 2.01861 A13 2.28091 0.00015 -0.00097 -0.00015 -0.00111 2.27980 A14 1.88592 -0.00013 0.00055 -0.00023 0.00032 1.88624 A15 2.11610 -0.00002 0.00036 0.00040 0.00076 2.11686 A16 2.03840 0.00008 -0.00004 0.00009 0.00005 2.03845 A17 1.78879 -0.00002 0.00006 -0.00024 -0.00018 1.78861 A18 1.90451 0.00002 0.00017 -0.00002 0.00016 1.90467 A19 1.92109 0.00004 0.00015 -0.00009 0.00006 1.92114 A20 1.95347 -0.00001 -0.00035 0.00027 -0.00008 1.95339 A21 1.95477 -0.00001 0.00002 0.00000 0.00002 1.95479 A22 1.93550 -0.00001 -0.00004 0.00005 0.00001 1.93551 A23 2.06508 -0.00165 0.00080 0.00001 0.00080 2.06588 A24 2.20790 0.00081 -0.00015 -0.00023 -0.00039 2.20752 A25 2.01018 0.00083 -0.00064 0.00024 -0.00041 2.00978 A26 2.09448 -0.00166 0.00100 -0.00039 0.00061 2.09509 A27 1.91325 -0.00008 -0.00223 -0.00121 -0.00344 1.90981 A28 1.94134 -0.00008 0.00174 0.00029 0.00203 1.94337 A29 1.78400 0.00016 -0.00036 0.00102 0.00066 1.78465 A30 1.93760 -0.00020 -0.00005 0.00139 0.00134 1.93894 A31 1.94157 0.00002 0.00038 -0.00084 -0.00046 1.94111 A32 1.94087 0.00022 0.00048 -0.00074 -0.00026 1.94061 D1 0.02804 -0.00009 0.00314 -0.00222 0.00092 0.02896 D2 3.14022 -0.00002 0.00200 0.00082 0.00282 -3.14014 D3 -3.09192 -0.00006 0.00372 -0.00332 0.00040 -3.09152 D4 0.02026 0.00000 0.00258 -0.00028 0.00230 0.02256 D5 0.47501 0.00003 0.03094 0.00297 0.03391 0.50892 D6 -2.69155 0.00004 0.02795 0.00437 0.03231 -2.65923 D7 -2.68680 0.00001 0.03041 0.00401 0.03441 -2.65238 D8 0.42983 0.00002 0.02741 0.00540 0.03282 0.46265 D9 -0.96610 0.00010 -0.01945 0.00603 -0.01342 -0.97952 D10 2.20305 0.00000 -0.02076 0.00596 -0.01480 2.18825 D11 2.20339 0.00003 -0.01840 0.00315 -0.01524 2.18815 D12 -0.91064 -0.00006 -0.01971 0.00308 -0.01663 -0.92727 D13 0.02865 -0.00003 0.00140 -0.00012 0.00128 0.02993 D14 -3.11543 -0.00017 -0.00079 0.00083 0.00004 -3.11539 D15 3.14074 0.00007 0.00279 -0.00005 0.00274 -3.13971 D16 -0.00334 -0.00007 0.00060 0.00090 0.00150 -0.00185 D17 -2.21246 -0.00003 -0.04009 0.00179 -0.03830 -2.25076 D18 0.93566 -0.00004 -0.04131 0.00031 -0.04101 0.89465 D19 0.92681 -0.00016 -0.04215 0.00268 -0.03947 0.88734 D20 -2.20826 -0.00017 -0.04337 0.00119 -0.04217 -2.25043 D21 -3.14065 0.00003 0.00174 0.00179 0.00353 -3.13712 D22 -0.02120 0.00004 -0.00095 0.00302 0.00208 -0.01912 D23 3.00460 0.00000 0.00210 -0.00038 0.00171 3.00631 D24 -1.20533 -0.00002 0.00181 -0.00021 0.00160 -1.20373 D25 0.92237 0.00000 0.00197 -0.00021 0.00176 0.92413 D26 0.02712 -0.00033 -0.00434 -0.00521 -0.00955 0.01758 D27 -3.12027 -0.00032 -0.00325 -0.00389 -0.00715 -3.12741 D28 -1.25542 -0.00003 -0.02869 -0.00587 -0.03457 -1.28998 D29 0.89410 -0.00040 -0.02913 -0.00475 -0.03388 0.86022 D30 2.96682 -0.00009 -0.02797 -0.00491 -0.03288 2.93393 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.158068 0.001800 NO RMS Displacement 0.053608 0.001200 NO Predicted change in Energy=-2.010747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128060 2.087257 -1.553086 2 6 0 1.117427 1.740934 -1.899405 3 6 0 2.360365 2.174301 -1.248916 4 6 0 2.702370 3.454659 -1.084903 5 6 0 -0.473673 3.011236 -0.455308 6 1 0 -1.000738 1.673084 -2.074056 7 1 0 1.277422 1.043461 -2.736139 8 1 0 3.013762 1.353383 -0.923034 9 8 0 0.138866 3.948405 0.010045 10 8 0 -1.723690 2.669896 0.013147 11 6 0 -2.255869 3.470258 1.102938 12 1 0 -3.284100 3.101495 1.187327 13 1 0 -1.675533 3.273044 2.009229 14 1 0 -2.221371 4.532679 0.840584 15 1 0 2.057928 4.281633 -1.404447 16 6 0 3.986144 3.848099 -0.449721 17 8 0 3.953293 4.761593 0.583825 18 8 0 5.087440 3.448994 -0.747785 19 6 0 2.686736 5.295812 1.039128 20 1 0 2.309914 6.013912 0.305175 21 1 0 1.957503 4.495934 1.219437 22 1 0 2.967407 5.794797 1.974877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338325 0.000000 3 C 2.508457 1.468277 0.000000 4 C 3.178100 2.472309 1.335360 0.000000 5 C 1.475907 2.496133 3.059746 3.268067 0.000000 6 H 1.097505 2.126437 3.497012 4.226754 2.165362 7 H 2.112937 1.100995 2.159490 3.251297 3.484345 8 H 3.287336 2.167851 1.098651 2.130383 3.889659 9 O 2.445097 3.078394 3.109258 2.830945 1.212454 10 O 2.310539 3.548630 4.303246 4.627264 1.377863 11 C 3.673517 4.835675 5.340444 5.419504 2.411442 12 H 4.301062 5.545492 6.217311 6.412923 3.256516 13 H 4.060893 5.042361 5.302002 5.364017 2.754443 14 H 4.011446 5.142855 5.560600 5.395633 2.654915 15 H 3.100955 2.754029 2.134598 1.096038 2.987268 16 C 4.609192 3.843340 2.466469 1.485371 4.537658 17 O 5.326903 4.830418 3.548301 2.461206 4.872532 18 O 5.450163 4.472661 3.051706 2.408784 5.585978 19 C 4.993743 4.871843 3.884005 2.810978 4.176219 20 H 4.981513 4.953840 4.142506 2.938726 4.164463 21 H 4.223527 4.245342 3.412484 2.636108 3.304500 22 H 5.981161 5.904768 4.885625 3.861184 5.049261 6 7 8 9 10 6 H 0.000000 7 H 2.454545 0.000000 8 H 4.188469 2.529481 0.000000 9 O 3.289265 4.156505 3.983692 0.000000 10 O 2.423367 4.382982 5.005306 2.259139 0.000000 11 C 3.859854 5.754302 6.029488 2.675406 1.453079 12 H 4.229742 6.358976 6.868230 3.717519 1.999964 13 H 4.437165 6.017433 5.854293 2.782965 2.085773 14 H 4.261731 6.099929 6.373766 2.569415 2.098165 15 H 4.075334 3.587248 3.117696 2.407202 4.348321 16 C 5.677865 4.520053 2.719037 3.875950 5.848471 17 O 6.414487 5.657468 3.843077 3.942125 6.076924 18 O 6.479102 4.925076 2.953378 5.031113 6.897645 19 C 6.034363 5.858438 4.415855 3.060417 5.234493 20 H 5.955162 5.917855 4.870773 3.011124 5.247636 21 H 5.250407 5.294210 3.947340 2.251635 4.282609 22 H 7.009176 6.901080 5.303413 3.907732 5.968231 11 12 13 14 15 11 C 0.000000 12 H 1.095612 0.000000 13 H 1.094096 1.814508 0.000000 14 H 1.094878 1.816014 1.802873 0.000000 15 H 5.055111 6.053699 5.158407 4.838965 0.000000 16 C 6.443310 7.489579 6.199332 6.377051 2.194874 17 O 6.363231 7.449832 5.994267 6.184239 2.788547 18 O 7.572966 8.599308 7.305470 7.557514 3.209741 19 C 5.269351 6.363007 4.905311 4.971047 2.719378 20 H 5.287057 6.368152 5.128347 4.797214 2.446854 21 H 4.337982 5.424011 3.913845 4.196174 2.634535 22 H 5.783284 6.852405 5.283684 5.459211 3.812695 16 17 18 19 20 16 C 0.000000 17 O 1.379771 0.000000 18 O 1.208710 2.186868 0.000000 19 C 2.449695 1.448053 3.516700 0.000000 20 H 2.840838 2.084860 3.924561 1.093778 0.000000 21 H 2.705765 2.111339 3.842207 1.097312 1.806744 22 H 3.272022 1.993616 4.172555 1.096990 1.807820 21 22 21 H 0.000000 22 H 1.810425 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674609 1.632694 0.242967 2 6 0 -0.502363 2.246325 0.041944 3 6 0 0.767509 1.609788 -0.329650 4 6 0 1.338134 0.629588 0.375176 5 6 0 -1.890856 0.175227 0.157358 6 1 0 -2.583978 2.202078 0.473978 7 1 0 -0.437679 3.341951 0.129185 8 1 0 1.236688 2.023152 -1.232997 9 8 0 -1.134598 -0.748743 0.368067 10 8 0 -3.204000 -0.041873 -0.199049 11 6 0 -3.626289 -1.425813 -0.332539 12 1 0 -4.708683 -1.330577 -0.472964 13 1 0 -3.138226 -1.866859 -1.206793 14 1 0 -3.378097 -1.983764 0.576223 15 1 0 0.878579 0.208414 1.276687 16 6 0 2.641205 0.036024 -0.019810 17 8 0 2.732758 -1.337089 -0.119535 18 8 0 3.659709 0.638105 -0.267049 19 6 0 1.570289 -2.161621 0.136735 20 1 0 1.372425 -2.187217 1.212163 21 1 0 0.694623 -1.800788 -0.417433 22 1 0 1.895281 -3.142859 -0.230607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5906974 0.5192594 0.4019884 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 411.9948557697 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000643 -0.000239 -0.002172 Ang= -0.26 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) = -0.218566335647 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9944 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 -0.000030017 0.000066656 -0.000091189 2 6 -0.000101819 -0.000007873 0.000160501 3 6 0.000343017 -0.000059757 -0.000116787 4 6 -0.000311040 0.000439899 0.000343358 5 6 -0.000083140 -0.000142232 -0.000091501 6 1 -0.000029704 0.000029849 -0.000008232 7 1 0.000018847 -0.000085836 0.000024336 8 1 0.000124069 0.000039508 0.000014714 9 8 -0.000056901 0.000136737 0.000066573 10 8 0.000017938 0.000015601 0.000024888 11 6 0.000021376 0.000016144 -0.000025079 12 1 -0.000015078 -0.000007911 0.000006093 13 1 -0.000011850 0.000003297 0.000009268 14 1 -0.000003975 -0.000023090 0.000018076 15 1 -0.000006674 0.000140526 0.000061551 16 6 0.000399476 -0.000591735 -0.000165101 17 8 0.000181788 0.000022015 -0.000181329 18 8 -0.000051924 0.000044756 -0.000013079 19 6 -0.000430007 -0.000088679 0.000057785 20 1 0.000047009 -0.000069694 0.000052280 21 1 -0.000017495 0.000099048 -0.000130421 22 1 -0.000003893 0.000022771 -0.000016703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591735 RMS 0.000153334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000875909 RMS 0.000197264 Search for a local minimum. Step number 28 out of a maximum of 93 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 23 24 25 26 27 28 DE= -2.62D-05 DEPred=-2.01D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D+00 3.7368D-01 Trust test= 1.30D+00 RLast= 1.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00228 0.00652 0.01296 0.01389 Eigenvalues --- 0.01688 0.01964 0.02219 0.02512 0.02601 Eigenvalues --- 0.02715 0.03331 0.04518 0.05102 0.05196 Eigenvalues --- 0.08870 0.10410 0.10979 0.11027 0.13602 Eigenvalues --- 0.14861 0.15377 0.15882 0.15996 0.16029 Eigenvalues --- 0.16067 0.16146 0.16259 0.16525 0.17783 Eigenvalues --- 0.20969 0.22084 0.22568 0.24418 0.25138 Eigenvalues --- 0.26068 0.27092 0.29351 0.33662 0.33721 Eigenvalues --- 0.33837 0.36081 0.36647 0.36827 0.37180 Eigenvalues --- 0.37183 0.37338 0.37430 0.40055 0.40743 Eigenvalues --- 0.42357 0.44678 0.45898 0.48010 0.56341 Eigenvalues --- 0.60925 0.85249 0.89267 0.96079 1.60317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.48652155D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13257 -0.08066 0.19387 -0.30520 0.05942 Iteration 1 RMS(Cart)= 0.02726584 RMS(Int)= 0.00022008 Iteration 2 RMS(Cart)= 0.00038788 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52907 0.00018 -0.00030 0.00017 -0.00013 2.52894 R2 2.78906 0.00004 0.00045 -0.00006 0.00039 2.78945 R3 2.07398 0.00002 -0.00021 0.00003 -0.00018 2.07380 R4 2.77464 0.00019 0.00023 -0.00003 0.00020 2.77484 R5 2.08058 0.00004 -0.00010 0.00017 0.00006 2.08064 R6 2.52346 -0.00003 -0.00001 0.00020 0.00018 2.52365 R7 2.07615 0.00005 0.00004 -0.00001 0.00003 2.07618 R8 2.07121 0.00009 -0.00024 0.00003 -0.00020 2.07101 R9 2.80694 -0.00021 -0.00002 0.00009 0.00007 2.80702 R10 2.29121 0.00010 -0.00016 0.00009 -0.00007 2.29114 R11 2.60378 0.00000 -0.00016 -0.00002 -0.00018 2.60361 R12 2.74592 0.00000 0.00009 -0.00002 0.00007 2.74599 R13 2.07041 0.00002 0.00002 -0.00001 0.00001 2.07041 R14 2.06754 0.00000 -0.00002 0.00000 -0.00001 2.06753 R15 2.06902 -0.00003 -0.00007 -0.00006 -0.00012 2.06890 R16 2.60739 -0.00017 -0.00003 -0.00017 -0.00020 2.60719 R17 2.28413 -0.00006 0.00026 -0.00007 0.00020 2.28433 R18 2.73642 0.00033 -0.00004 0.00058 0.00054 2.73697 R19 2.06694 -0.00010 0.00009 -0.00031 -0.00022 2.06672 R20 2.07362 -0.00008 0.00018 -0.00012 0.00006 2.07368 R21 2.07301 0.00000 0.00024 0.00006 0.00030 2.07332 A1 2.18023 0.00038 -0.00089 0.00040 -0.00049 2.17974 A2 2.11706 -0.00016 0.00060 0.00008 0.00067 2.11773 A3 1.98573 -0.00022 0.00029 -0.00048 -0.00019 1.98554 A4 2.21028 0.00051 -0.00064 0.00059 -0.00005 2.21023 A5 2.08959 -0.00023 0.00062 -0.00034 0.00029 2.08987 A6 1.98303 -0.00027 0.00001 -0.00024 -0.00023 1.98279 A7 2.15822 0.00024 -0.00080 0.00027 -0.00054 2.15769 A8 1.99800 0.00000 0.00021 0.00025 0.00046 1.99845 A9 2.12666 -0.00024 0.00060 -0.00052 0.00009 2.12675 A10 2.13772 0.00037 -0.00045 0.00038 -0.00007 2.13765 A11 2.12686 -0.00052 -0.00054 -0.00073 -0.00127 2.12558 A12 2.01861 0.00015 0.00098 0.00035 0.00134 2.01994 A13 2.27980 0.00016 -0.00061 0.00009 -0.00052 2.27928 A14 1.88624 -0.00008 0.00012 -0.00001 0.00011 1.88634 A15 2.11686 -0.00008 0.00045 -0.00005 0.00039 2.11725 A16 2.03845 0.00006 0.00003 0.00009 0.00012 2.03857 A17 1.78861 0.00000 -0.00006 -0.00005 -0.00011 1.78850 A18 1.90467 0.00002 -0.00005 0.00013 0.00008 1.90475 A19 1.92114 0.00002 0.00005 -0.00002 0.00003 1.92117 A20 1.95339 -0.00001 0.00007 -0.00005 0.00002 1.95341 A21 1.95479 0.00000 0.00003 -0.00003 0.00000 1.95479 A22 1.93551 -0.00001 -0.00005 0.00003 -0.00002 1.93550 A23 2.06588 -0.00088 0.00126 -0.00041 0.00085 2.06673 A24 2.20752 0.00043 -0.00095 0.00039 -0.00056 2.20696 A25 2.00978 0.00044 -0.00031 0.00002 -0.00029 2.00949 A26 2.09509 -0.00070 0.00075 0.00037 0.00112 2.09620 A27 1.90981 -0.00009 -0.00140 -0.00068 -0.00208 1.90773 A28 1.94337 0.00008 0.00048 0.00079 0.00126 1.94463 A29 1.78465 0.00004 -0.00015 0.00049 0.00035 1.78500 A30 1.93894 -0.00008 0.00209 0.00024 0.00233 1.94127 A31 1.94111 -0.00001 -0.00035 -0.00073 -0.00108 1.94003 A32 1.94061 0.00007 -0.00090 -0.00012 -0.00102 1.93959 D1 0.02896 -0.00002 0.00136 -0.00099 0.00038 0.02933 D2 -3.14014 -0.00002 0.00091 -0.00044 0.00047 -3.13967 D3 -3.09152 0.00001 0.00141 -0.00066 0.00075 -3.09078 D4 0.02256 0.00000 0.00095 -0.00011 0.00084 0.02340 D5 0.50892 0.00006 0.01818 0.00074 0.01891 0.52783 D6 -2.65923 0.00005 0.01618 0.00184 0.01803 -2.64121 D7 -2.65238 0.00004 0.01814 0.00044 0.01858 -2.63380 D8 0.46265 0.00002 0.01615 0.00154 0.01769 0.48034 D9 -0.97952 0.00005 -0.00643 0.00723 0.00081 -0.97871 D10 2.18825 0.00006 -0.00679 0.00735 0.00056 2.18881 D11 2.18815 0.00005 -0.00600 0.00671 0.00071 2.18885 D12 -0.92727 0.00007 -0.00636 0.00682 0.00046 -0.92681 D13 0.02993 0.00003 0.00125 -0.00041 0.00084 0.03077 D14 -3.11539 0.00004 0.00103 0.00003 0.00107 -3.11432 D15 -3.13971 0.00002 0.00162 -0.00052 0.00111 -3.13860 D16 -0.00185 0.00003 0.00141 -0.00008 0.00134 -0.00051 D17 -2.25076 -0.00007 -0.01934 -0.00772 -0.02706 -2.27783 D18 0.89465 -0.00002 -0.01994 -0.00813 -0.02807 0.86658 D19 0.88734 -0.00005 -0.01954 -0.00731 -0.02685 0.86049 D20 -2.25043 -0.00001 -0.02014 -0.00772 -0.02786 -2.27829 D21 -3.13712 -0.00001 0.00143 -0.00075 0.00068 -3.13644 D22 -0.01912 -0.00002 -0.00036 0.00023 -0.00013 -0.01925 D23 3.00631 0.00000 0.00079 -0.00045 0.00034 3.00666 D24 -1.20373 -0.00001 0.00082 -0.00048 0.00034 -1.20339 D25 0.92413 0.00000 0.00076 -0.00037 0.00039 0.92452 D26 0.01758 -0.00007 -0.00219 -0.00138 -0.00357 0.01400 D27 -3.12741 -0.00011 -0.00166 -0.00102 -0.00268 -3.13009 D28 -1.28998 -0.00004 -0.01670 -0.00066 -0.01735 -1.30734 D29 0.86022 -0.00015 -0.01470 -0.00030 -0.01500 0.84522 D30 2.93393 -0.00001 -0.01561 0.00021 -0.01540 2.91853 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.088297 0.001800 NO RMS Displacement 0.027289 0.001200 NO Predicted change in Energy=-6.259147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132653 2.095737 -1.564492 2 6 0 1.112810 1.746783 -1.907976 3 6 0 2.354709 2.169525 -1.248337 4 6 0 2.700476 3.447329 -1.071971 5 6 0 -0.478545 3.012918 -0.460841 6 1 0 -1.005148 1.689489 -2.091768 7 1 0 1.273883 1.055444 -2.749621 8 1 0 3.003666 1.343505 -0.926438 9 8 0 0.129094 3.954244 0.002450 10 8 0 -1.721980 2.658992 0.015450 11 6 0 -2.253743 3.451360 1.111318 12 1 0 -3.277824 3.072663 1.201993 13 1 0 -1.665101 3.257173 2.012885 14 1 0 -2.231148 4.514712 0.851728 15 1 0 2.059971 4.279111 -1.386541 16 6 0 3.983924 3.829044 -0.428932 17 8 0 3.956472 4.757314 0.591380 18 8 0 5.081311 3.406974 -0.709702 19 6 0 2.695707 5.323173 1.024935 20 1 0 2.352326 6.050969 0.284325 21 1 0 1.943037 4.542659 1.193596 22 1 0 2.972301 5.815748 1.965471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338256 0.000000 3 C 2.508459 1.468382 0.000000 4 C 3.177420 2.472134 1.335456 0.000000 5 C 1.476113 2.495938 3.059214 3.266247 0.000000 6 H 1.097408 2.126689 3.497206 4.226303 2.165340 7 H 2.113075 1.101028 2.159448 3.251276 3.484426 8 H 3.287775 2.168268 1.098669 2.130535 3.889668 9 O 2.444968 3.080635 3.114972 2.832552 1.212419 10 O 2.310722 3.545099 4.296060 4.621913 1.377769 11 C 3.673785 4.832742 5.333751 5.413968 2.411481 12 H 4.301153 5.541437 6.208478 6.407133 3.256462 13 H 4.061398 5.036985 5.289368 5.348902 2.754431 14 H 4.011638 5.143875 5.562397 5.400078 2.655153 15 H 3.099418 2.753488 2.134555 1.095930 2.983996 16 C 4.608693 3.842743 2.465719 1.485410 4.536597 17 O 5.334109 4.836991 3.556242 2.461772 4.880519 18 O 5.443843 4.465545 3.042329 2.408577 5.579356 19 C 5.012095 4.888568 3.902504 2.813508 4.197700 20 H 5.023655 4.986843 4.173088 2.956296 4.218870 21 H 4.231189 4.257457 3.429909 2.627975 3.307768 22 H 5.994986 5.917581 4.899481 3.861262 5.064699 6 7 8 9 10 6 H 0.000000 7 H 2.455355 0.000000 8 H 4.189068 2.529649 0.000000 9 O 3.286544 4.157822 3.992738 0.000000 10 O 2.427788 4.380889 4.994937 2.259275 0.000000 11 C 3.863022 5.752514 6.019623 2.675891 1.453116 12 H 4.234039 6.356293 6.854000 3.717953 1.999914 13 H 4.443123 6.013876 5.839446 2.783323 2.085857 14 H 4.260179 6.100942 6.373516 2.570241 2.098168 15 H 4.074119 3.587193 3.117698 2.400651 4.346668 16 C 5.677460 4.519157 2.717779 3.880912 5.841562 17 O 6.420942 5.662368 3.855606 3.954817 6.081075 18 O 6.473395 4.918076 2.936236 5.033003 6.882593 19 C 6.050936 5.872169 4.443023 3.083334 5.256699 20 H 5.995078 5.943327 4.904121 3.068953 5.308274 21 H 5.256043 5.306354 3.981716 2.248432 4.285858 22 H 7.021915 6.912106 5.325887 3.924598 5.983641 11 12 13 14 15 11 C 0.000000 12 H 1.095616 0.000000 13 H 1.094089 1.814515 0.000000 14 H 1.094813 1.815962 1.802803 0.000000 15 H 5.052980 6.053766 5.145543 4.845520 0.000000 16 C 6.436110 7.480976 6.180695 6.382582 2.195716 17 O 6.367309 7.452914 5.989422 6.197845 2.781648 18 O 7.557850 8.581460 7.276605 7.558915 3.216711 19 C 5.292278 6.385861 4.925551 4.995750 2.703598 20 H 5.353295 6.435139 5.189695 4.867266 2.452906 21 H 4.337127 5.423868 3.916933 4.188255 2.596197 22 H 5.799262 6.868149 5.296607 5.478047 3.798629 16 17 18 19 20 16 C 0.000000 17 O 1.379665 0.000000 18 O 1.208814 2.186663 0.000000 19 C 2.450643 1.448342 3.517369 0.000000 20 H 2.847419 2.083533 3.927614 1.093664 0.000000 21 H 2.703158 2.112501 3.842015 1.097343 1.808118 22 H 3.271626 1.994242 4.172129 1.097151 1.807193 21 22 21 H 0.000000 22 H 1.809953 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680679 1.627525 0.261288 2 6 0 -0.510596 2.245373 0.061045 3 6 0 0.759026 1.614816 -0.321842 4 6 0 1.333622 0.628602 0.371459 5 6 0 -1.893582 0.170137 0.163298 6 1 0 -2.590654 2.192243 0.500753 7 1 0 -0.447422 3.340282 0.158225 8 1 0 1.224217 2.037540 -1.222939 9 8 0 -1.138732 -0.753697 0.379381 10 8 0 -3.201252 -0.046623 -0.212550 11 6 0 -3.619861 -1.430310 -0.359933 12 1 0 -4.700263 -1.335433 -0.515188 13 1 0 -3.118905 -1.865841 -1.229638 14 1 0 -3.383981 -1.993140 0.549021 15 1 0 0.877499 0.197562 1.269912 16 6 0 2.636911 0.042937 -0.034591 17 8 0 2.742071 -1.330169 -0.118242 18 8 0 3.645113 0.652533 -0.305061 19 6 0 1.594326 -2.165489 0.169188 20 1 0 1.428433 -2.192588 1.249857 21 1 0 0.700228 -1.814361 -0.361339 22 1 0 1.918243 -3.144154 -0.206355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5827013 0.5190347 0.4020320 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 411.8600654960 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000583 -0.000095 -0.001621 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) = -0.218572366877 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9944 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 -0.000009688 0.000097030 -0.000014473 2 6 -0.000042702 -0.000057280 0.000158509 3 6 0.000188966 -0.000009410 -0.000141364 4 6 -0.000129080 0.000442384 0.000376663 5 6 -0.000095781 -0.000139692 -0.000114379 6 1 -0.000021022 0.000019495 -0.000031116 7 1 -0.000003056 -0.000078099 0.000043100 8 1 0.000151519 0.000038254 -0.000009425 9 8 -0.000028769 0.000125989 0.000076536 10 8 0.000024216 0.000033968 0.000027921 11 6 0.000022789 -0.000008069 -0.000028656 12 1 -0.000016797 -0.000009297 0.000011543 13 1 -0.000005965 -0.000004243 0.000011199 14 1 0.000000305 0.000003082 0.000006452 15 1 -0.000038753 0.000143132 -0.000027072 16 6 0.000230751 -0.000631708 -0.000216437 17 8 0.000047468 0.000125976 -0.000053285 18 8 -0.000037815 0.000060925 0.000027916 19 6 -0.000213486 -0.000122802 0.000077146 20 1 -0.000011801 -0.000096745 0.000013268 21 1 -0.000043119 0.000087607 -0.000137370 22 1 0.000031820 -0.000020496 -0.000056676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631708 RMS 0.000135474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000846095 RMS 0.000175606 Search for a local minimum. Step number 29 out of a maximum of 93 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 24 25 26 27 28 29 DE= -6.03D-06 DEPred=-6.26D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 5.0454D+00 2.1576D-01 Trust test= 9.64D-01 RLast= 7.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00237 0.00555 0.01296 0.01408 Eigenvalues --- 0.01699 0.01913 0.02216 0.02516 0.02613 Eigenvalues --- 0.02737 0.03202 0.04532 0.05158 0.05186 Eigenvalues --- 0.09115 0.10411 0.10951 0.11030 0.13583 Eigenvalues --- 0.14997 0.15543 0.15774 0.15972 0.16052 Eigenvalues --- 0.16066 0.16166 0.16247 0.16525 0.17498 Eigenvalues --- 0.20579 0.22087 0.22452 0.24585 0.25143 Eigenvalues --- 0.25989 0.26868 0.29009 0.33637 0.33727 Eigenvalues --- 0.33836 0.35655 0.36575 0.36804 0.37178 Eigenvalues --- 0.37243 0.37401 0.37478 0.40035 0.41359 Eigenvalues --- 0.42290 0.44679 0.44716 0.46036 0.56278 Eigenvalues --- 0.60917 0.84657 0.88641 0.96019 1.47454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.84547891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93586 -0.85661 -0.01661 -0.24449 0.18185 Iteration 1 RMS(Cart)= 0.00734941 RMS(Int)= 0.00002116 Iteration 2 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52894 0.00014 0.00001 -0.00008 -0.00007 2.52887 R2 2.78945 0.00002 0.00021 0.00003 0.00024 2.78969 R3 2.07380 0.00002 0.00001 0.00003 0.00004 2.07384 R4 2.77484 0.00009 0.00017 -0.00016 0.00001 2.77485 R5 2.08064 0.00002 0.00022 -0.00002 0.00020 2.08084 R6 2.52365 -0.00005 0.00013 -0.00002 0.00011 2.52375 R7 2.07618 0.00006 -0.00004 0.00012 0.00008 2.07626 R8 2.07101 0.00014 -0.00008 0.00014 0.00006 2.07107 R9 2.80702 -0.00030 0.00025 -0.00011 0.00014 2.80716 R10 2.29114 0.00011 -0.00001 0.00006 0.00005 2.29119 R11 2.60361 -0.00002 -0.00003 -0.00003 -0.00006 2.60355 R12 2.74599 -0.00001 -0.00003 0.00003 0.00000 2.74599 R13 2.07041 0.00002 0.00001 0.00004 0.00005 2.07046 R14 2.06753 0.00001 -0.00001 -0.00001 -0.00002 2.06751 R15 2.06890 0.00000 -0.00015 0.00007 -0.00008 2.06881 R16 2.60719 -0.00013 -0.00014 0.00025 0.00011 2.60730 R17 2.28433 -0.00006 -0.00011 0.00004 -0.00007 2.28426 R18 2.73697 0.00012 0.00099 -0.00035 0.00064 2.73761 R19 2.06672 -0.00007 -0.00002 -0.00001 -0.00003 2.06669 R20 2.07368 -0.00005 -0.00040 -0.00003 -0.00044 2.07324 R21 2.07332 -0.00005 0.00023 -0.00012 0.00012 2.07343 A1 2.17974 0.00027 0.00047 0.00028 0.00074 2.18048 A2 2.11773 -0.00013 0.00016 -0.00030 -0.00014 2.11760 A3 1.98554 -0.00014 -0.00062 0.00001 -0.00062 1.98492 A4 2.21023 0.00031 0.00093 0.00037 0.00130 2.21153 A5 2.08987 -0.00015 -0.00029 -0.00039 -0.00067 2.08920 A6 1.98279 -0.00015 -0.00062 0.00001 -0.00062 1.98218 A7 2.15769 0.00020 -0.00015 0.00025 0.00010 2.15778 A8 1.99845 0.00003 0.00033 0.00018 0.00051 1.99896 A9 2.12675 -0.00023 -0.00016 -0.00044 -0.00060 2.12615 A10 2.13765 0.00029 0.00063 0.00013 0.00076 2.13841 A11 2.12558 -0.00047 -0.00065 -0.00065 -0.00131 2.12428 A12 2.01994 0.00017 0.00002 0.00053 0.00055 2.02050 A13 2.27928 0.00012 0.00016 0.00007 0.00023 2.27951 A14 1.88634 -0.00004 -0.00019 -0.00002 -0.00022 1.88612 A15 2.11725 -0.00009 0.00004 -0.00006 -0.00002 2.11723 A16 2.03857 0.00003 0.00010 0.00009 0.00019 2.03876 A17 1.78850 0.00000 -0.00008 0.00004 -0.00004 1.78846 A18 1.90475 0.00001 0.00007 -0.00011 -0.00004 1.90471 A19 1.92117 0.00001 0.00007 0.00008 0.00015 1.92133 A20 1.95341 -0.00002 0.00001 -0.00005 -0.00004 1.95337 A21 1.95479 0.00000 0.00000 0.00001 0.00000 1.95480 A22 1.93550 0.00000 -0.00007 0.00003 -0.00004 1.93546 A23 2.06673 -0.00085 -0.00054 -0.00028 -0.00082 2.06591 A24 2.20696 0.00047 0.00018 0.00023 0.00041 2.20737 A25 2.00949 0.00038 0.00035 0.00005 0.00041 2.00990 A26 2.09620 -0.00070 0.00021 -0.00030 -0.00009 2.09612 A27 1.90773 -0.00005 -0.00094 0.00009 -0.00085 1.90688 A28 1.94463 0.00008 0.00029 -0.00007 0.00022 1.94485 A29 1.78500 -0.00003 0.00048 -0.00057 -0.00009 1.78491 A30 1.94127 -0.00012 0.00152 -0.00029 0.00123 1.94250 A31 1.94003 0.00004 -0.00102 0.00037 -0.00065 1.93938 A32 1.93959 0.00009 -0.00047 0.00046 -0.00002 1.93957 D1 0.02933 -0.00002 -0.00056 -0.00110 -0.00166 0.02768 D2 -3.13967 -0.00002 0.00047 -0.00187 -0.00139 -3.14106 D3 -3.09078 -0.00001 -0.00073 -0.00008 -0.00080 -3.09158 D4 0.02340 -0.00001 0.00030 -0.00084 -0.00054 0.02287 D5 0.52783 0.00003 0.00261 0.00231 0.00492 0.53276 D6 -2.64121 0.00004 0.00304 0.00163 0.00467 -2.63653 D7 -2.63380 0.00002 0.00278 0.00135 0.00413 -2.62968 D8 0.48034 0.00003 0.00321 0.00067 0.00388 0.48422 D9 -0.97871 0.00009 0.00847 0.00450 0.01297 -0.96574 D10 2.18881 0.00006 0.00774 0.00502 0.01277 2.20158 D11 2.18885 0.00008 0.00749 0.00523 0.01272 2.20158 D12 -0.92681 0.00006 0.00676 0.00576 0.01252 -0.91429 D13 0.03077 -0.00003 0.00008 -0.00055 -0.00047 0.03030 D14 -3.11432 -0.00005 0.00069 -0.00066 0.00003 -3.11429 D15 -3.13860 0.00000 0.00087 -0.00110 -0.00023 -3.13883 D16 -0.00051 -0.00002 0.00147 -0.00121 0.00027 -0.00024 D17 -2.27783 0.00000 -0.00448 0.00038 -0.00410 -2.28193 D18 0.86658 0.00002 -0.00440 0.00012 -0.00429 0.86230 D19 0.86049 -0.00002 -0.00391 0.00028 -0.00363 0.85686 D20 -2.27829 0.00000 -0.00383 0.00001 -0.00382 -2.28211 D21 -3.13644 -0.00002 0.00005 -0.00012 -0.00007 -3.13651 D22 -0.01925 -0.00002 0.00043 -0.00072 -0.00028 -0.01953 D23 3.00666 0.00000 -0.00044 -0.00027 -0.00071 3.00594 D24 -1.20339 -0.00001 -0.00043 -0.00036 -0.00080 -1.20419 D25 0.92452 0.00000 -0.00043 -0.00034 -0.00077 0.92375 D26 0.01400 0.00000 -0.00161 -0.00134 -0.00294 0.01106 D27 -3.13009 -0.00002 -0.00168 -0.00110 -0.00278 -3.13287 D28 -1.30734 0.00001 -0.00304 -0.00248 -0.00552 -1.31286 D29 0.84522 -0.00012 -0.00157 -0.00283 -0.00440 0.84083 D30 2.91853 0.00000 -0.00172 -0.00265 -0.00436 2.91417 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.019453 0.001800 NO RMS Displacement 0.007350 0.001200 NO Predicted change in Energy=-2.315309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131840 2.093504 -1.563968 2 6 0 1.113504 1.742968 -1.906122 3 6 0 2.356652 2.168820 -1.250838 4 6 0 2.696700 3.447513 -1.069439 5 6 0 -0.478581 3.015292 -0.464260 6 1 0 -1.004402 1.684464 -2.089016 7 1 0 1.273616 1.046951 -2.744224 8 1 0 3.011985 1.344905 -0.936401 9 8 0 0.126272 3.961589 -0.007427 10 8 0 -1.719470 2.658940 0.016754 11 6 0 -2.252038 3.454702 1.109770 12 1 0 -3.274623 3.072800 1.204120 13 1 0 -1.661108 3.266855 2.011172 14 1 0 -2.233694 4.516864 0.845203 15 1 0 2.050928 4.278164 -1.376247 16 6 0 3.982094 3.830655 -0.430977 17 8 0 3.955786 4.756526 0.591622 18 8 0 5.079375 3.411951 -0.716994 19 6 0 2.695041 5.320580 1.028702 20 1 0 2.353470 6.053809 0.292655 21 1 0 1.941889 4.539824 1.192519 22 1 0 2.971990 5.807188 1.972307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338218 0.000000 3 C 2.509246 1.468388 0.000000 4 C 3.174672 2.472250 1.335512 0.000000 5 C 1.476239 2.496500 3.061662 3.261207 0.000000 6 H 1.097430 2.126594 3.497689 4.224457 2.165046 7 H 2.112720 1.101132 2.159111 3.254654 3.484653 8 H 3.292093 2.168650 1.098712 2.130272 3.898354 9 O 2.445238 3.082524 3.120047 2.828294 1.212445 10 O 2.310621 3.544320 4.296718 4.615650 1.377740 11 C 3.673823 4.832444 5.335353 5.407312 2.411597 12 H 4.300979 5.540553 6.209289 6.400483 3.256478 13 H 4.061654 5.036457 5.290443 5.339784 2.754889 14 H 4.011804 5.144709 5.565787 5.396124 2.655152 15 H 3.093939 2.754406 2.135071 1.095963 2.970688 16 C 4.607148 3.842304 2.464940 1.485486 4.534705 17 O 5.333567 4.837233 3.556418 2.461287 4.879589 18 O 5.441730 4.464041 3.040326 2.408863 5.577821 19 C 5.012706 4.890170 3.904408 2.812576 4.197043 20 H 5.030689 4.995547 4.180373 2.960724 4.222087 21 H 4.228836 4.255609 3.429823 2.622850 3.305721 22 H 5.994201 5.917268 4.899492 3.859542 5.063396 6 7 8 9 10 6 H 0.000000 7 H 2.454606 0.000000 8 H 4.192277 2.525654 0.000000 9 O 3.285839 4.159516 4.004668 0.000000 10 O 2.428003 4.379507 5.002186 2.259258 0.000000 11 C 3.862975 5.751589 6.028930 2.676084 1.453117 12 H 4.233926 6.354524 6.862135 3.718048 1.999905 13 H 4.443733 6.012851 5.849775 2.784263 2.085825 14 H 4.259494 6.101271 6.383775 2.569970 2.098245 15 H 4.070671 3.593927 3.117869 2.382895 4.333387 16 C 5.676299 4.520616 2.715790 3.881224 5.837912 17 O 6.420814 5.664172 3.855485 3.956761 6.077736 18 O 6.471398 4.917996 2.931709 5.033767 6.879659 19 C 6.052057 5.875315 4.446130 3.085287 5.253216 20 H 6.003236 5.954607 4.911008 3.070479 5.309435 21 H 5.253778 5.305158 3.985588 2.251819 4.280852 22 H 7.021601 6.913030 5.326738 3.927300 5.978750 11 12 13 14 15 11 C 0.000000 12 H 1.095642 0.000000 13 H 1.094080 1.814503 0.000000 14 H 1.094769 1.815951 1.802737 0.000000 15 H 5.037250 6.039263 5.126067 4.832164 0.000000 16 C 6.432701 7.477154 6.174762 6.382440 2.196180 17 O 6.363985 7.449088 5.981951 6.199307 2.780256 18 O 7.555694 8.578752 7.273104 7.559251 3.218141 19 C 5.287879 6.381237 4.915187 4.997206 2.699129 20 H 5.351050 6.433710 5.180468 4.869249 2.455541 21 H 4.332824 5.418883 3.907970 4.190065 2.584360 22 H 5.793844 6.862009 5.283975 5.480369 3.794612 16 17 18 19 20 16 C 0.000000 17 O 1.379724 0.000000 18 O 1.208778 2.186963 0.000000 19 C 2.450928 1.448680 3.517864 0.000000 20 H 2.849294 2.083205 3.928023 1.093646 0.000000 21 H 2.702054 2.112775 3.842155 1.097112 1.808675 22 H 3.271508 1.994501 4.172597 1.097213 1.806826 21 22 21 H 0.000000 22 H 1.809803 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679990 1.628640 0.258648 2 6 0 -0.510280 2.246576 0.056756 3 6 0 0.761254 1.617031 -0.321447 4 6 0 1.330020 0.625577 0.369289 5 6 0 -1.892910 0.170781 0.165941 6 1 0 -2.590571 2.193764 0.494932 7 1 0 -0.448917 3.342122 0.148984 8 1 0 1.233504 2.044612 -1.216613 9 8 0 -1.139716 -0.752546 0.389968 10 8 0 -3.198781 -0.046904 -0.215479 11 6 0 -3.617631 -1.430910 -0.359154 12 1 0 -4.697319 -1.335943 -0.519421 13 1 0 -3.113275 -1.870143 -1.225012 14 1 0 -3.386031 -1.990394 0.552910 15 1 0 0.868094 0.188898 1.262077 16 6 0 2.635601 0.042342 -0.033162 17 8 0 2.741105 -1.330533 -0.121028 18 8 0 3.644671 0.653234 -0.297231 19 6 0 1.592744 -2.167032 0.162182 20 1 0 1.429439 -2.201543 1.243016 21 1 0 0.698403 -1.811942 -0.364809 22 1 0 1.915587 -3.143462 -0.220223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5812548 0.5195250 0.4022071 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 411.8855378262 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 0.000101 0.000066 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) = -0.218578336667 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9944 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 -0.000087318 0.000168283 0.000134816 2 6 0.000130429 -0.000108344 0.000101499 3 6 -0.000024106 0.000001149 -0.000123334 4 6 0.000087297 0.000312293 0.000337682 5 6 -0.000087829 -0.000168548 -0.000190038 6 1 -0.000014215 0.000005658 -0.000045893 7 1 -0.000020102 -0.000050363 0.000035466 8 1 0.000113860 0.000032139 -0.000037819 9 8 -0.000013984 0.000096147 0.000087783 10 8 0.000017939 0.000028110 0.000036932 11 6 0.000022478 -0.000027986 -0.000021018 12 1 -0.000008974 -0.000005263 0.000009238 13 1 -0.000003946 -0.000008116 0.000012389 14 1 0.000002820 0.000021483 -0.000009002 15 1 -0.000058076 0.000145940 -0.000069076 16 6 0.000088848 -0.000465507 -0.000214591 17 8 -0.000026932 0.000170967 -0.000004429 18 8 -0.000042399 0.000057326 0.000072011 19 6 0.000076343 -0.000105893 0.000109590 20 1 -0.000066728 -0.000133804 -0.000020515 21 1 -0.000116981 0.000079304 -0.000139029 22 1 0.000031578 -0.000044977 -0.000062664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465507 RMS 0.000115672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000616730 RMS 0.000138691 Search for a local minimum. Step number 30 out of a maximum of 93 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 24 25 26 27 28 29 30 DE= -5.97D-06 DEPred=-2.32D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.0454D+00 8.9762D-02 Trust test= 2.58D+00 RLast= 2.99D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00238 0.00404 0.01298 0.01407 Eigenvalues --- 0.01688 0.01873 0.02215 0.02518 0.02617 Eigenvalues --- 0.02745 0.03549 0.04506 0.05169 0.05227 Eigenvalues --- 0.09362 0.10412 0.10980 0.11022 0.13442 Eigenvalues --- 0.14966 0.15532 0.15972 0.15982 0.16065 Eigenvalues --- 0.16095 0.16255 0.16511 0.16726 0.17022 Eigenvalues --- 0.20492 0.22088 0.22344 0.24531 0.25099 Eigenvalues --- 0.25833 0.26648 0.28732 0.33429 0.33721 Eigenvalues --- 0.33749 0.34859 0.36427 0.36887 0.37182 Eigenvalues --- 0.37283 0.37333 0.37647 0.39476 0.40199 Eigenvalues --- 0.42292 0.44081 0.44730 0.46968 0.56285 Eigenvalues --- 0.60937 0.70308 0.85633 0.96050 1.32786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.28728806D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57588 -1.99266 -0.09167 0.25719 0.25126 Iteration 1 RMS(Cart)= 0.00962315 RMS(Int)= 0.00002856 Iteration 2 RMS(Cart)= 0.00008445 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52887 0.00019 0.00009 0.00021 0.00030 2.52917 R2 2.78969 -0.00008 -0.00021 -0.00022 -0.00043 2.78925 R3 2.07384 0.00003 0.00022 0.00005 0.00027 2.07411 R4 2.77485 0.00000 -0.00020 -0.00016 -0.00036 2.77449 R5 2.08084 0.00000 0.00018 0.00003 0.00021 2.08104 R6 2.52375 0.00001 0.00008 0.00019 0.00028 2.52403 R7 2.07626 0.00003 0.00008 0.00005 0.00013 2.07639 R8 2.07107 0.00016 0.00046 0.00011 0.00058 2.07165 R9 2.80716 -0.00027 -0.00012 -0.00006 -0.00018 2.80698 R10 2.29119 0.00010 0.00024 0.00000 0.00024 2.29143 R11 2.60355 -0.00002 0.00007 -0.00005 0.00002 2.60357 R12 2.74599 -0.00002 -0.00009 -0.00001 -0.00011 2.74588 R13 2.07046 0.00001 0.00005 -0.00002 0.00004 2.07050 R14 2.06751 0.00001 0.00000 -0.00002 -0.00002 2.06749 R15 2.06881 0.00002 0.00001 0.00003 0.00004 2.06886 R16 2.60730 -0.00011 0.00049 -0.00001 0.00048 2.60778 R17 2.28426 -0.00008 -0.00015 -0.00013 -0.00028 2.28398 R18 2.73761 -0.00005 0.00027 0.00013 0.00040 2.73801 R19 2.06669 -0.00006 -0.00025 0.00018 -0.00007 2.06663 R20 2.07324 0.00000 -0.00036 -0.00001 -0.00037 2.07287 R21 2.07343 -0.00007 -0.00037 0.00016 -0.00021 2.07322 A1 2.18048 0.00024 0.00119 0.00006 0.00125 2.18173 A2 2.11760 -0.00013 -0.00065 -0.00020 -0.00086 2.11674 A3 1.98492 -0.00010 -0.00057 0.00015 -0.00042 1.98450 A4 2.21153 0.00022 0.00144 -0.00004 0.00140 2.21294 A5 2.08920 -0.00013 -0.00104 -0.00011 -0.00115 2.08805 A6 1.98218 -0.00009 -0.00042 0.00018 -0.00024 1.98193 A7 2.15778 0.00023 0.00063 0.00024 0.00087 2.15865 A8 1.99896 -0.00003 0.00066 -0.00006 0.00060 1.99956 A9 2.12615 -0.00020 -0.00130 -0.00019 -0.00148 2.12467 A10 2.13841 0.00018 0.00069 0.00013 0.00083 2.13924 A11 2.12428 -0.00030 -0.00126 -0.00041 -0.00167 2.12261 A12 2.02050 0.00012 0.00056 0.00028 0.00084 2.02134 A13 2.27951 0.00010 0.00052 -0.00001 0.00052 2.28002 A14 1.88612 -0.00001 -0.00007 0.00010 0.00003 1.88615 A15 2.11723 -0.00009 -0.00045 -0.00008 -0.00053 2.11670 A16 2.03876 0.00000 0.00020 -0.00022 -0.00002 2.03874 A17 1.78846 0.00001 0.00010 -0.00002 0.00008 1.78855 A18 1.90471 0.00000 0.00000 -0.00006 -0.00006 1.90465 A19 1.92133 -0.00001 0.00018 -0.00011 0.00007 1.92140 A20 1.95337 -0.00001 -0.00027 0.00013 -0.00014 1.95323 A21 1.95480 0.00000 -0.00003 0.00004 0.00001 1.95481 A22 1.93546 0.00000 0.00004 0.00000 0.00004 1.93550 A23 2.06591 -0.00062 -0.00165 -0.00039 -0.00204 2.06387 A24 2.20737 0.00038 0.00130 0.00014 0.00144 2.20882 A25 2.00990 0.00023 0.00035 0.00026 0.00060 2.01050 A26 2.09612 -0.00056 -0.00041 -0.00046 -0.00086 2.09525 A27 1.90688 -0.00004 0.00014 -0.00033 -0.00019 1.90669 A28 1.94485 0.00013 0.00033 0.00044 0.00076 1.94562 A29 1.78491 -0.00004 -0.00060 0.00049 -0.00011 1.78480 A30 1.94250 -0.00019 -0.00118 -0.00042 -0.00160 1.94090 A31 1.93938 0.00008 0.00014 0.00020 0.00034 1.93972 A32 1.93957 0.00007 0.00124 -0.00030 0.00094 1.94052 D1 0.02768 -0.00003 -0.00234 -0.00120 -0.00354 0.02414 D2 -3.14106 -0.00004 -0.00339 0.00042 -0.00297 3.13916 D3 -3.09158 -0.00002 -0.00029 -0.00208 -0.00237 -3.09395 D4 0.02287 -0.00002 -0.00133 -0.00046 -0.00180 0.02107 D5 0.53276 0.00001 -0.00213 0.00184 -0.00029 0.53246 D6 -2.63653 0.00004 -0.00198 0.00226 0.00028 -2.63625 D7 -2.62968 0.00000 -0.00405 0.00266 -0.00139 -2.63107 D8 0.48422 0.00002 -0.00390 0.00309 -0.00082 0.48340 D9 -0.96574 0.00003 0.01503 0.00021 0.01524 -0.95050 D10 2.20158 0.00003 0.01564 0.00013 0.01577 2.21735 D11 2.20158 0.00003 0.01603 -0.00132 0.01471 2.21629 D12 -0.91429 0.00003 0.01664 -0.00140 0.01525 -0.89905 D13 0.03030 -0.00005 -0.00140 -0.00054 -0.00194 0.02836 D14 -3.11429 -0.00007 -0.00144 0.00010 -0.00134 -3.11563 D15 -3.13883 -0.00004 -0.00202 -0.00046 -0.00248 -3.14131 D16 -0.00024 -0.00006 -0.00207 0.00019 -0.00188 -0.00212 D17 -2.28193 0.00001 -0.00096 -0.00211 -0.00307 -2.28500 D18 0.86230 0.00001 -0.00089 -0.00190 -0.00279 0.85951 D19 0.85686 -0.00001 -0.00100 -0.00151 -0.00251 0.85435 D20 -2.28211 -0.00001 -0.00093 -0.00129 -0.00222 -2.28433 D21 -3.13651 -0.00003 -0.00162 0.00020 -0.00141 -3.13793 D22 -0.01953 0.00000 -0.00147 0.00058 -0.00088 -0.02042 D23 3.00594 0.00000 -0.00099 -0.00026 -0.00125 3.00469 D24 -1.20419 -0.00001 -0.00125 -0.00014 -0.00139 -1.20558 D25 0.92375 0.00000 -0.00109 -0.00025 -0.00134 0.92241 D26 0.01106 0.00002 -0.00139 0.00352 0.00213 0.01319 D27 -3.13287 0.00002 -0.00146 0.00334 0.00188 -3.13099 D28 -1.31286 0.00006 0.00198 -0.00152 0.00046 -1.31240 D29 0.84083 -0.00012 0.00079 -0.00198 -0.00119 0.83964 D30 2.91417 0.00000 0.00206 -0.00185 0.00021 2.91438 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.023954 0.001800 NO RMS Displacement 0.009609 0.001200 NO Predicted change in Energy=-2.176360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129923 2.090687 -1.561089 2 6 0 1.115317 1.738554 -1.902614 3 6 0 2.360112 2.169719 -1.254403 4 6 0 2.693733 3.449636 -1.068682 5 6 0 -0.477573 3.017369 -0.466098 6 1 0 -1.002466 1.677679 -2.083351 7 1 0 1.273440 1.036198 -2.735935 8 1 0 3.024076 1.349227 -0.949012 9 8 0 0.126117 3.966438 -0.013152 10 8 0 -1.718072 2.662079 0.016736 11 6 0 -2.250603 3.461526 1.107001 12 1 0 -3.273393 3.080370 1.202377 13 1 0 -1.660046 3.276207 2.009157 14 1 0 -2.231730 4.522872 0.839119 15 1 0 2.041902 4.278779 -1.367755 16 6 0 3.981185 3.834828 -0.435853 17 8 0 3.954573 4.757886 0.589623 18 8 0 5.078840 3.421665 -0.727800 19 6 0 2.691934 5.312489 1.033975 20 1 0 2.342133 6.044996 0.301133 21 1 0 1.943924 4.527149 1.198134 22 1 0 2.970064 5.798512 1.977403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338379 0.000000 3 C 2.510095 1.468196 0.000000 4 C 3.172103 2.472780 1.335658 0.000000 5 C 1.476010 2.497247 3.064701 3.256861 0.000000 6 H 1.097572 2.126353 3.498027 4.222709 2.164668 7 H 2.112259 1.101241 2.158858 3.259087 3.484716 8 H 3.297288 2.168939 1.098780 2.129593 3.908638 9 O 2.445426 3.084161 3.124041 2.823805 1.212573 10 O 2.310463 3.544700 4.299977 4.611117 1.377751 11 C 3.673580 4.832787 5.338884 5.401869 2.411545 12 H 4.300887 5.540958 6.213005 6.395362 3.256438 13 H 4.061205 5.036761 5.294979 5.334656 2.755381 14 H 4.011747 5.145119 5.568229 5.389965 2.654656 15 H 3.089004 2.756334 2.135939 1.096268 2.958360 16 C 4.605365 3.841738 2.463836 1.485388 4.533175 17 O 5.331287 4.836216 3.555466 2.459921 4.877280 18 O 5.440320 4.463470 3.039105 2.409506 5.577245 19 C 5.007718 4.886951 3.901766 2.809162 4.190892 20 H 5.021503 4.990694 4.175858 2.955657 4.207839 21 H 4.224985 4.251763 3.427189 2.619485 3.303445 22 H 5.989892 5.914210 4.897422 3.856450 5.058819 6 7 8 9 10 6 H 0.000000 7 H 2.452981 0.000000 8 H 4.196147 2.521073 0.000000 9 O 3.286007 4.161275 4.015444 0.000000 10 O 2.427241 4.378337 5.014401 2.259044 0.000000 11 C 3.862422 5.750588 6.042453 2.675533 1.453060 12 H 4.233280 6.353160 6.876296 3.717432 1.999934 13 H 4.442558 6.011562 5.865578 2.785055 2.085728 14 H 4.259935 6.101158 6.394758 2.568156 2.098263 15 H 4.067674 3.602330 3.118057 2.367010 4.320641 16 C 5.674885 4.522675 2.712490 3.880405 5.836241 17 O 6.419089 5.665578 3.853852 3.955604 6.074497 18 O 6.470030 4.919769 2.926771 5.033583 6.879631 19 C 6.047988 5.874608 4.444097 3.080868 5.244770 20 H 5.995462 5.954322 4.906950 3.054490 5.292474 21 H 5.250603 5.302187 3.984489 2.255224 4.276027 22 H 7.017975 6.911854 5.325688 3.925154 5.971603 11 12 13 14 15 11 C 0.000000 12 H 1.095663 0.000000 13 H 1.094069 1.814424 0.000000 14 H 1.094793 1.815993 1.802771 0.000000 15 H 5.021745 6.024461 5.110098 4.815995 0.000000 16 C 6.430780 7.475421 6.173623 6.379598 2.196895 17 O 6.360223 7.445336 5.977825 6.195791 2.778341 18 O 7.555714 8.579153 7.274934 7.557269 3.219810 19 C 5.278264 6.371487 4.902770 4.990384 2.694328 20 H 5.330757 6.413688 5.157614 4.850414 2.448438 21 H 4.328731 5.414203 3.900156 4.191061 2.579743 22 H 5.785712 6.853446 5.272661 5.475546 3.789611 16 17 18 19 20 16 C 0.000000 17 O 1.379980 0.000000 18 O 1.208629 2.187479 0.000000 19 C 2.450723 1.448893 3.518009 0.000000 20 H 2.848594 2.083229 3.928121 1.093611 0.000000 21 H 2.701787 2.113347 3.841746 1.096917 1.807496 22 H 3.271426 1.994516 4.173064 1.097101 1.806912 21 22 21 H 0.000000 22 H 1.810135 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677554 1.630411 0.253191 2 6 0 -0.507727 2.247919 0.049607 3 6 0 0.766018 1.618620 -0.320737 4 6 0 1.327738 0.621857 0.368404 5 6 0 -1.891690 0.172562 0.167010 6 1 0 -2.588370 2.197208 0.485186 7 1 0 -0.448625 3.344276 0.134698 8 1 0 1.247954 2.050817 -1.208579 9 8 0 -1.139784 -0.750908 0.395429 10 8 0 -3.197381 -0.045721 -0.214725 11 6 0 -3.616777 -1.429933 -0.354175 12 1 0 -4.696522 -1.335128 -0.514294 13 1 0 -3.113022 -1.871783 -1.219037 14 1 0 -3.384957 -1.986927 0.559383 15 1 0 0.859062 0.180395 1.255679 16 6 0 2.635288 0.040171 -0.029508 17 8 0 2.738455 -1.332856 -0.121685 18 8 0 3.646568 0.650442 -0.285762 19 6 0 1.585374 -2.166951 0.150311 20 1 0 1.413991 -2.204187 1.229767 21 1 0 0.695392 -1.807319 -0.380560 22 1 0 1.908200 -3.142940 -0.232912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5818050 0.5200824 0.4024106 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 411.9556490643 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000127 0.000465 Ang= -0.06 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) = -0.218583248172 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9944 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 -0.000015579 0.000052926 0.000071265 2 6 0.000066240 -0.000050005 0.000050757 3 6 -0.000091484 0.000073716 -0.000082629 4 6 0.000109743 0.000048059 0.000094503 5 6 -0.000022655 -0.000018862 -0.000077930 6 1 0.000000623 -0.000003525 -0.000015425 7 1 -0.000011679 -0.000006217 0.000019080 8 1 0.000037299 -0.000017652 -0.000018522 9 8 -0.000032158 0.000011922 0.000029892 10 8 0.000009662 -0.000030363 0.000012849 11 6 -0.000008494 -0.000000396 -0.000001398 12 1 -0.000003109 -0.000002530 -0.000001215 13 1 0.000003239 -0.000005684 0.000012622 14 1 0.000000715 0.000019785 -0.000004499 15 1 0.000002639 0.000037101 -0.000028977 16 6 -0.000081526 -0.000096730 -0.000056905 17 8 -0.000066729 0.000085901 0.000028573 18 8 0.000020710 0.000015866 0.000046828 19 6 0.000198805 -0.000023555 0.000035402 20 1 -0.000054343 -0.000040294 -0.000037715 21 1 -0.000080732 -0.000003406 -0.000051475 22 1 0.000018813 -0.000046058 -0.000025081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198805 RMS 0.000051025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194751 RMS 0.000060873 Search for a local minimum. Step number 31 out of a maximum of 93 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 24 25 26 27 28 29 30 31 DE= -4.91D-06 DEPred=-2.18D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 5.0454D+00 9.7273D-02 Trust test= 2.26D+00 RLast= 3.24D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00234 0.00384 0.01300 0.01362 Eigenvalues --- 0.01671 0.01865 0.02216 0.02520 0.02628 Eigenvalues --- 0.02731 0.03624 0.04536 0.05155 0.05288 Eigenvalues --- 0.08470 0.10408 0.11003 0.11060 0.13099 Eigenvalues --- 0.14812 0.15214 0.15952 0.15980 0.16034 Eigenvalues --- 0.16069 0.16124 0.16259 0.16528 0.17058 Eigenvalues --- 0.21032 0.22072 0.22734 0.23769 0.25051 Eigenvalues --- 0.26039 0.26913 0.29320 0.33119 0.33683 Eigenvalues --- 0.33799 0.34670 0.36305 0.36881 0.37104 Eigenvalues --- 0.37197 0.37310 0.37696 0.38100 0.40122 Eigenvalues --- 0.42286 0.44712 0.45273 0.47933 0.56327 Eigenvalues --- 0.60512 0.60990 0.85632 0.96043 1.28528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.28831196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34174 -0.46457 0.24236 -0.07689 -0.04263 Iteration 1 RMS(Cart)= 0.00528118 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52917 0.00008 0.00008 -0.00011 -0.00003 2.52914 R2 2.78925 -0.00003 -0.00011 0.00014 0.00003 2.78929 R3 2.07411 0.00001 0.00005 -0.00001 0.00004 2.07415 R4 2.77449 -0.00002 -0.00009 -0.00002 -0.00011 2.77438 R5 2.08104 -0.00001 0.00004 -0.00004 0.00001 2.08105 R6 2.52403 0.00000 0.00011 -0.00006 0.00005 2.52408 R7 2.07639 0.00003 0.00003 0.00017 0.00019 2.07659 R8 2.07165 0.00003 0.00015 -0.00004 0.00011 2.07175 R9 2.80698 -0.00009 -0.00007 -0.00008 -0.00015 2.80683 R10 2.29143 0.00000 0.00006 -0.00008 -0.00001 2.29142 R11 2.60357 0.00001 -0.00001 -0.00002 -0.00003 2.60354 R12 2.74588 0.00001 -0.00003 0.00007 0.00004 2.74592 R13 2.07050 0.00000 0.00001 0.00003 0.00004 2.07054 R14 2.06749 0.00001 -0.00001 0.00003 0.00003 2.06752 R15 2.06886 0.00002 0.00000 0.00004 0.00004 2.06890 R16 2.60778 -0.00006 0.00011 0.00003 0.00014 2.60792 R17 2.28398 0.00000 -0.00005 0.00008 0.00003 2.28400 R18 2.73801 -0.00014 0.00014 -0.00028 -0.00014 2.73787 R19 2.06663 0.00002 -0.00007 0.00008 0.00001 2.06664 R20 2.07287 0.00005 -0.00005 0.00022 0.00017 2.07304 R21 2.07322 -0.00004 -0.00004 -0.00003 -0.00007 2.07315 A1 2.18173 0.00019 0.00019 0.00006 0.00025 2.18198 A2 2.11674 -0.00011 -0.00013 -0.00006 -0.00019 2.11656 A3 1.98450 -0.00008 -0.00007 -0.00001 -0.00008 1.98442 A4 2.21294 0.00017 0.00022 0.00000 0.00022 2.21316 A5 2.08805 -0.00010 -0.00020 -0.00005 -0.00025 2.08780 A6 1.98193 -0.00008 -0.00002 0.00004 0.00002 1.98195 A7 2.15865 0.00019 0.00012 0.00029 0.00042 2.15907 A8 1.99956 -0.00009 0.00022 -0.00017 0.00005 1.99961 A9 2.12467 -0.00010 -0.00035 -0.00012 -0.00047 2.12420 A10 2.13924 0.00005 0.00014 -0.00003 0.00011 2.13934 A11 2.12261 -0.00008 -0.00056 -0.00031 -0.00087 2.12174 A12 2.02134 0.00002 0.00042 0.00034 0.00077 2.02210 A13 2.28002 0.00007 0.00004 -0.00006 -0.00002 2.28001 A14 1.88615 -0.00004 0.00006 -0.00012 -0.00006 1.88609 A15 2.11670 -0.00003 -0.00010 0.00018 0.00008 2.11678 A16 2.03874 0.00001 -0.00001 0.00007 0.00006 2.03880 A17 1.78855 0.00000 0.00001 -0.00002 -0.00001 1.78853 A18 1.90465 0.00000 0.00000 -0.00002 -0.00002 1.90463 A19 1.92140 0.00000 0.00001 0.00002 0.00003 1.92143 A20 1.95323 0.00000 -0.00004 0.00001 -0.00003 1.95319 A21 1.95481 0.00000 0.00000 0.00002 0.00002 1.95483 A22 1.93550 0.00000 0.00002 0.00000 0.00001 1.93551 A23 2.06387 -0.00013 -0.00046 0.00020 -0.00026 2.06361 A24 2.20882 0.00012 0.00036 0.00004 0.00040 2.20921 A25 2.01050 0.00001 0.00010 -0.00024 -0.00014 2.01036 A26 2.09525 -0.00017 -0.00013 0.00015 0.00003 2.09528 A27 1.90669 0.00001 -0.00035 -0.00006 -0.00042 1.90627 A28 1.94562 0.00004 0.00047 0.00027 0.00074 1.94636 A29 1.78480 -0.00003 0.00004 -0.00018 -0.00013 1.78467 A30 1.94090 -0.00009 -0.00036 -0.00020 -0.00056 1.94034 A31 1.93972 0.00006 0.00005 0.00027 0.00031 1.94003 A32 1.94052 0.00003 0.00019 -0.00008 0.00011 1.94063 D1 0.02414 -0.00001 -0.00092 0.00011 -0.00081 0.02333 D2 3.13916 -0.00003 -0.00067 -0.00078 -0.00145 3.13771 D3 -3.09395 0.00001 -0.00060 0.00058 -0.00003 -3.09397 D4 0.02107 -0.00001 -0.00035 -0.00031 -0.00066 0.02041 D5 0.53246 0.00001 0.00300 0.00276 0.00576 0.53823 D6 -2.63625 0.00003 0.00306 0.00269 0.00575 -2.63050 D7 -2.63107 0.00000 0.00271 0.00232 0.00503 -2.62604 D8 0.48340 0.00001 0.00276 0.00225 0.00501 0.48842 D9 -0.95050 -0.00003 0.00314 -0.00052 0.00262 -0.94788 D10 2.21735 -0.00002 0.00326 -0.00054 0.00272 2.22007 D11 2.21629 -0.00001 0.00290 0.00033 0.00323 2.21952 D12 -0.89905 0.00000 0.00302 0.00031 0.00333 -0.89572 D13 0.02836 -0.00003 -0.00045 -0.00080 -0.00125 0.02711 D14 -3.11563 -0.00004 -0.00033 -0.00108 -0.00141 -3.11704 D15 -3.14131 -0.00003 -0.00057 -0.00078 -0.00135 3.14052 D16 -0.00212 -0.00004 -0.00045 -0.00106 -0.00151 -0.00363 D17 -2.28500 0.00001 -0.00541 0.00048 -0.00494 -2.28993 D18 0.85951 0.00000 -0.00553 0.00017 -0.00536 0.85415 D19 0.85435 0.00000 -0.00530 0.00021 -0.00509 0.84926 D20 -2.28433 -0.00001 -0.00542 -0.00010 -0.00552 -2.28984 D21 -3.13793 0.00000 -0.00024 0.00017 -0.00007 -3.13800 D22 -0.02042 0.00001 -0.00019 0.00010 -0.00009 -0.02050 D23 3.00469 0.00000 -0.00022 -0.00031 -0.00054 3.00415 D24 -1.20558 -0.00001 -0.00027 -0.00032 -0.00059 -1.20618 D25 0.92241 0.00000 -0.00024 -0.00033 -0.00057 0.92184 D26 0.01319 0.00000 0.00026 -0.00016 0.00010 0.01329 D27 -3.13099 0.00001 0.00036 0.00012 0.00048 -3.13051 D28 -1.31240 0.00003 -0.00271 -0.00255 -0.00526 -1.31766 D29 0.83964 -0.00005 -0.00310 -0.00267 -0.00577 0.83387 D30 2.91438 -0.00002 -0.00264 -0.00273 -0.00537 2.90901 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015209 0.001800 NO RMS Displacement 0.005281 0.001200 NO Predicted change in Energy=-6.254861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130493 2.092549 -1.563134 2 6 0 1.114661 1.739246 -1.903707 3 6 0 2.359516 2.169416 -1.255076 4 6 0 2.693438 3.448912 -1.066824 5 6 0 -0.478489 3.019145 -0.468158 6 1 0 -1.002932 1.679979 -2.085958 7 1 0 1.272441 1.035959 -2.736312 8 1 0 3.023858 1.348441 -0.951443 9 8 0 0.123149 3.970695 -0.017710 10 8 0 -1.716536 2.660086 0.018122 11 6 0 -2.249101 3.458660 1.109037 12 1 0 -3.270536 3.074458 1.206903 13 1 0 -1.656021 3.275676 2.010032 14 1 0 -2.234011 4.519908 0.840448 15 1 0 2.042224 4.278930 -1.365021 16 6 0 3.980605 3.831258 -0.431880 17 8 0 3.954285 4.756728 0.591527 18 8 0 5.077738 3.413827 -0.719751 19 6 0 2.692336 5.316138 1.031552 20 1 0 2.349586 6.051912 0.298639 21 1 0 1.939204 4.534456 1.190261 22 1 0 2.968624 5.798486 1.977363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338364 0.000000 3 C 2.510169 1.468139 0.000000 4 C 3.171850 2.473028 1.335685 0.000000 5 C 1.476026 2.497412 3.065216 3.256412 0.000000 6 H 1.097593 2.126247 3.497995 4.222667 2.164644 7 H 2.112096 1.101244 2.158823 3.260179 3.484724 8 H 3.298149 2.169002 1.098883 2.129429 3.910402 9 O 2.445425 3.085360 3.126823 2.824763 1.212567 10 O 2.310412 3.543593 4.298371 4.609471 1.377735 11 C 3.673590 4.831967 5.337652 5.400292 2.411595 12 H 4.300828 5.539733 6.211113 6.393671 3.256443 13 H 4.061347 5.035340 5.292379 5.330557 2.755688 14 H 4.011741 5.145490 5.569248 5.391147 2.654543 15 H 3.088723 2.756909 2.136073 1.096325 2.957265 16 C 4.604777 3.841410 2.463189 1.485309 4.532589 17 O 5.331587 4.836823 3.556320 2.459724 4.877664 18 O 5.439002 4.462282 3.037082 2.409684 5.575906 19 C 5.009220 4.888656 3.904010 2.808863 4.192784 20 H 5.029269 4.997445 4.181854 2.959448 4.217067 21 H 4.222291 4.250377 3.427790 2.615665 3.300267 22 H 5.989458 5.914162 4.897941 3.855294 5.058448 6 7 8 9 10 6 H 0.000000 7 H 2.452559 0.000000 8 H 4.196675 2.520092 0.000000 9 O 3.285284 4.162253 4.020222 0.000000 10 O 2.428373 4.377063 5.013163 2.259075 0.000000 11 C 3.863242 5.749561 6.041746 2.675688 1.453080 12 H 4.234328 6.351619 6.874372 3.717528 1.999955 13 H 4.444086 6.009991 5.863943 2.785719 2.085741 14 H 4.259648 6.101337 6.396425 2.567931 2.098318 15 H 4.067834 3.604145 3.118079 2.364975 4.319956 16 C 5.674471 4.523081 2.711031 3.882132 5.833658 17 O 6.419448 5.666650 3.855239 3.958108 6.073130 18 O 6.468950 4.919458 2.921973 5.034970 6.875664 19 C 6.049424 5.876464 4.448010 3.084135 5.245932 20 H 6.003289 5.960784 4.913246 3.064076 5.302501 21 H 5.247649 5.301134 3.989243 2.252793 4.272190 22 H 7.017545 6.912122 5.327650 3.926559 5.969833 11 12 13 14 15 11 C 0.000000 12 H 1.095681 0.000000 13 H 1.094084 1.814432 0.000000 14 H 1.094813 1.816040 1.802807 0.000000 15 H 5.020885 6.024199 5.106321 4.817505 0.000000 16 C 6.428258 7.472443 6.167914 6.380792 2.197381 17 O 6.358836 7.443572 5.973375 6.197826 2.777111 18 O 7.551759 8.574430 7.267346 7.557732 3.221664 19 C 5.279587 6.372733 4.901951 4.993936 2.691098 20 H 5.341313 6.424635 5.165388 4.863121 2.450653 21 H 4.325025 5.410477 3.896434 4.187876 2.570091 22 H 5.783894 6.851354 5.268109 5.476746 3.786660 16 17 18 19 20 16 C 0.000000 17 O 1.380054 0.000000 18 O 1.208643 2.187460 0.000000 19 C 2.450742 1.448819 3.517952 0.000000 20 H 2.850472 2.082870 3.929304 1.093619 0.000000 21 H 2.700583 2.113868 3.841139 1.097006 1.807228 22 H 3.270863 1.994324 4.172456 1.097066 1.807082 21 22 21 H 0.000000 22 H 1.810250 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678083 1.629724 0.256200 2 6 0 -0.508717 2.247941 0.052214 3 6 0 0.765388 1.619730 -0.318516 4 6 0 1.327149 0.621454 0.368451 5 6 0 -1.891920 0.171859 0.169265 6 1 0 -2.589079 2.196148 0.488495 7 1 0 -0.450665 3.344401 0.136720 8 1 0 1.248111 2.054113 -1.204988 9 8 0 -1.141228 -0.751609 0.401616 10 8 0 -3.195722 -0.046305 -0.218883 11 6 0 -3.614686 -1.430473 -0.360259 12 1 0 -4.693717 -1.335502 -0.525151 13 1 0 -3.107192 -1.872316 -1.222955 14 1 0 -3.386960 -1.987590 0.554278 15 1 0 0.858779 0.178259 1.255095 16 6 0 2.634296 0.040959 -0.032217 17 8 0 2.738919 -1.332203 -0.121832 18 8 0 3.644001 0.651838 -0.293252 19 6 0 1.587771 -2.167156 0.155274 20 1 0 1.423204 -2.206432 1.235727 21 1 0 0.693914 -1.806946 -0.368835 22 1 0 1.908649 -3.142129 -0.232048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5800567 0.5202182 0.4025566 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 411.9487919674 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000009 -0.000183 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) = -0.218583929126 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9944 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 -0.000034596 0.000021366 0.000087321 2 6 0.000084139 -0.000067515 0.000047471 3 6 -0.000098244 0.000037165 -0.000082918 4 6 0.000090069 -0.000001116 0.000041550 5 6 -0.000022681 -0.000002416 -0.000089482 6 1 -0.000001519 0.000005347 -0.000008926 7 1 -0.000001691 0.000019096 -0.000011210 8 1 0.000000783 -0.000013265 -0.000004834 9 8 -0.000017685 0.000002525 0.000025305 10 8 0.000007583 -0.000020325 0.000019572 11 6 -0.000004620 0.000001166 -0.000003610 12 1 0.000005348 0.000001622 -0.000003711 13 1 0.000000293 -0.000004953 0.000003432 14 1 0.000000156 0.000009360 -0.000002755 15 1 0.000021667 0.000014169 -0.000011732 16 6 -0.000043493 0.000009421 -0.000018117 17 8 -0.000053994 0.000027783 -0.000000665 18 8 -0.000006095 0.000011096 0.000031263 19 6 0.000141694 -0.000016939 0.000026377 20 1 -0.000031697 -0.000009433 -0.000029961 21 1 -0.000030897 -0.000000987 -0.000004865 22 1 -0.000004519 -0.000023166 -0.000009507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141694 RMS 0.000037918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000142487 RMS 0.000034799 Search for a local minimum. Step number 32 out of a maximum of 93 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 24 25 26 27 28 29 30 31 32 DE= -6.81D-07 DEPred=-6.25D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.92D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00107 0.00237 0.00408 0.01287 0.01335 Eigenvalues --- 0.01671 0.01860 0.02221 0.02496 0.02635 Eigenvalues --- 0.02666 0.03337 0.04487 0.05016 0.05223 Eigenvalues --- 0.08309 0.10406 0.10971 0.11044 0.13100 Eigenvalues --- 0.14853 0.15166 0.15800 0.15983 0.16026 Eigenvalues --- 0.16073 0.16115 0.16359 0.16527 0.17042 Eigenvalues --- 0.20936 0.22076 0.22493 0.23903 0.25036 Eigenvalues --- 0.25989 0.26899 0.29320 0.33334 0.33683 Eigenvalues --- 0.33871 0.34730 0.36251 0.36790 0.36978 Eigenvalues --- 0.37195 0.37324 0.37435 0.38277 0.40139 Eigenvalues --- 0.42227 0.44671 0.45304 0.46743 0.55890 Eigenvalues --- 0.60172 0.61094 0.85829 0.96133 1.21919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.34624545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12638 0.01417 -0.38650 0.21399 0.03196 Iteration 1 RMS(Cart)= 0.00119938 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52914 0.00007 0.00006 0.00000 0.00006 2.52920 R2 2.78929 -0.00004 -0.00013 -0.00003 -0.00016 2.78913 R3 2.07415 0.00000 0.00004 0.00002 0.00005 2.07420 R4 2.77438 -0.00003 -0.00007 -0.00006 -0.00013 2.77425 R5 2.08105 0.00000 -0.00002 0.00002 0.00000 2.08105 R6 2.52408 0.00003 0.00001 0.00001 0.00002 2.52410 R7 2.07659 0.00001 0.00002 0.00004 0.00006 2.07665 R8 2.07175 0.00000 0.00009 -0.00003 0.00005 2.07181 R9 2.80683 -0.00003 -0.00008 -0.00001 -0.00010 2.80673 R10 2.29142 0.00000 0.00002 -0.00001 0.00002 2.29144 R11 2.60354 0.00000 0.00002 0.00002 0.00004 2.60358 R12 2.74592 0.00000 -0.00001 0.00000 -0.00001 2.74591 R13 2.07054 -0.00001 0.00000 -0.00001 -0.00001 2.07052 R14 2.06752 0.00000 0.00001 0.00000 0.00001 2.06753 R15 2.06890 0.00001 0.00004 0.00000 0.00003 2.06893 R16 2.60792 -0.00003 0.00006 -0.00007 0.00000 2.60792 R17 2.28400 -0.00002 -0.00003 0.00000 -0.00003 2.28398 R18 2.73787 -0.00009 -0.00014 -0.00008 -0.00021 2.73766 R19 2.06664 0.00002 0.00001 0.00007 0.00007 2.06671 R20 2.07304 0.00002 0.00008 0.00001 0.00008 2.07313 R21 2.07315 -0.00002 -0.00008 -0.00001 -0.00009 2.07307 A1 2.18198 0.00011 0.00004 0.00012 0.00016 2.18215 A2 2.11656 -0.00006 -0.00013 -0.00004 -0.00017 2.11639 A3 1.98442 -0.00006 0.00009 -0.00008 0.00001 1.98443 A4 2.21316 0.00011 -0.00009 0.00011 0.00001 2.21317 A5 2.08780 -0.00006 -0.00004 -0.00004 -0.00007 2.08772 A6 1.98195 -0.00005 0.00013 -0.00006 0.00006 1.98201 A7 2.15907 0.00014 0.00017 0.00023 0.00040 2.15947 A8 1.99961 -0.00008 -0.00005 -0.00017 -0.00022 1.99939 A9 2.12420 -0.00006 -0.00012 -0.00006 -0.00018 2.12402 A10 2.13934 0.00002 -0.00005 0.00004 -0.00001 2.13933 A11 2.12174 0.00001 0.00002 0.00012 0.00013 2.12187 A12 2.02210 -0.00003 0.00004 -0.00016 -0.00012 2.02198 A13 2.28001 0.00004 0.00003 0.00004 0.00007 2.28007 A14 1.88609 -0.00002 0.00005 -0.00004 0.00001 1.88610 A15 2.11678 -0.00002 -0.00007 0.00000 -0.00007 2.11671 A16 2.03880 -0.00001 -0.00004 0.00000 -0.00005 2.03875 A17 1.78853 -0.00001 0.00002 -0.00003 -0.00001 1.78853 A18 1.90463 0.00000 0.00000 -0.00001 -0.00002 1.90461 A19 1.92143 0.00000 -0.00002 0.00004 0.00001 1.92144 A20 1.95319 0.00000 -0.00001 0.00001 -0.00001 1.95318 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.93551 0.00000 0.00002 0.00000 0.00002 1.93553 A23 2.06361 0.00001 -0.00015 0.00001 -0.00014 2.06347 A24 2.20921 0.00002 0.00017 0.00004 0.00021 2.20942 A25 2.01036 -0.00004 -0.00002 -0.00005 -0.00007 2.01029 A26 2.09528 -0.00001 -0.00013 0.00001 -0.00012 2.09516 A27 1.90627 0.00001 0.00020 0.00001 0.00020 1.90648 A28 1.94636 0.00002 0.00011 -0.00003 0.00008 1.94643 A29 1.78467 0.00000 -0.00002 0.00007 0.00005 1.78472 A30 1.94034 -0.00003 -0.00067 0.00002 -0.00066 1.93969 A31 1.94003 0.00002 0.00028 0.00006 0.00034 1.94037 A32 1.94063 -0.00001 0.00018 -0.00012 0.00006 1.94070 D1 0.02333 0.00000 -0.00020 0.00027 0.00007 0.02340 D2 3.13771 0.00001 -0.00027 0.00055 0.00027 3.13798 D3 -3.09397 0.00000 -0.00016 -0.00007 -0.00023 -3.09421 D4 0.02041 0.00000 -0.00023 0.00020 -0.00003 0.02038 D5 0.53823 0.00000 -0.00113 0.00035 -0.00078 0.53745 D6 -2.63050 0.00001 -0.00096 0.00045 -0.00051 -2.63102 D7 -2.62604 0.00000 -0.00117 0.00067 -0.00050 -2.62654 D8 0.48842 0.00002 -0.00100 0.00077 -0.00023 0.48818 D9 -0.94788 -0.00001 -0.00074 0.00040 -0.00035 -0.94823 D10 2.22007 -0.00001 -0.00060 0.00019 -0.00040 2.21967 D11 2.21952 -0.00002 -0.00068 0.00013 -0.00054 2.21898 D12 -0.89572 -0.00001 -0.00053 -0.00007 -0.00060 -0.89631 D13 0.02711 -0.00001 -0.00034 -0.00023 -0.00057 0.02654 D14 -3.11704 -0.00001 -0.00041 -0.00014 -0.00055 -3.11760 D15 3.14052 -0.00002 -0.00050 -0.00001 -0.00051 3.14002 D16 -0.00363 -0.00001 -0.00056 0.00007 -0.00049 -0.00412 D17 -2.28993 0.00000 0.00082 -0.00043 0.00039 -2.28954 D18 0.85415 0.00000 0.00088 -0.00037 0.00051 0.85466 D19 0.84926 0.00001 0.00076 -0.00035 0.00041 0.84967 D20 -2.28984 0.00000 0.00082 -0.00029 0.00053 -2.28932 D21 -3.13800 0.00000 -0.00021 0.00032 0.00010 -3.13790 D22 -0.02050 0.00001 -0.00006 0.00040 0.00034 -0.02016 D23 3.00415 0.00000 -0.00008 -0.00036 -0.00044 3.00372 D24 -1.20618 -0.00001 -0.00009 -0.00037 -0.00046 -1.20663 D25 0.92184 0.00000 -0.00008 -0.00036 -0.00044 0.92140 D26 0.01329 0.00002 0.00115 0.00066 0.00181 0.01510 D27 -3.13051 0.00003 0.00109 0.00061 0.00170 -3.12881 D28 -1.31766 0.00002 0.00131 -0.00018 0.00113 -1.31653 D29 0.83387 0.00000 0.00066 -0.00017 0.00049 0.83436 D30 2.90901 -0.00001 0.00092 -0.00028 0.00063 2.90964 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005067 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-1.544893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130379 2.092476 -1.562575 2 6 0 1.114785 1.739373 -1.903432 3 6 0 2.359677 2.169911 -1.255275 4 6 0 2.694020 3.449375 -1.067477 5 6 0 -0.478487 3.019193 -0.467850 6 1 0 -1.002775 1.679667 -2.085344 7 1 0 1.272416 1.036104 -2.736080 8 1 0 3.023959 1.348939 -0.951392 9 8 0 0.123173 3.970658 -0.017232 10 8 0 -1.716641 2.660255 0.018307 11 6 0 -2.249332 3.459133 1.108930 12 1 0 -3.270937 3.075315 1.206436 13 1 0 -1.656665 3.275994 2.010171 14 1 0 -2.233750 4.520369 0.840248 15 1 0 2.043199 4.279515 -1.366289 16 6 0 3.981024 3.831698 -0.432308 17 8 0 3.954350 4.757351 0.590923 18 8 0 5.078290 3.414359 -0.719746 19 6 0 2.692044 5.315014 1.031771 20 1 0 2.346904 6.049354 0.298483 21 1 0 1.940215 4.532275 1.191752 22 1 0 2.968453 5.798540 1.976891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338394 0.000000 3 C 2.510141 1.468069 0.000000 4 C 3.172306 2.473239 1.335695 0.000000 5 C 1.475942 2.497469 3.065370 3.257209 0.000000 6 H 1.097622 2.126198 3.497919 4.223057 2.164600 7 H 2.112077 1.101243 2.158804 3.260225 3.484705 8 H 3.297915 2.168817 1.098914 2.129358 3.910331 9 O 2.445392 3.085398 3.126882 2.825598 1.212575 10 O 2.310365 3.543738 4.298699 4.610375 1.377755 11 C 3.673507 4.832099 5.338026 5.401256 2.411571 12 H 4.300756 5.539908 6.211569 6.394631 3.256403 13 H 4.061377 5.035716 5.293162 5.332020 2.755837 14 H 4.011532 5.145328 5.569150 5.391600 2.654354 15 H 3.089678 2.757317 2.136097 1.096353 2.958801 16 C 4.605001 3.841530 2.463245 1.485257 4.533064 17 O 5.331428 4.836644 3.556160 2.459578 4.877729 18 O 5.439483 4.462742 3.037483 2.409749 5.576503 19 C 5.008139 4.887573 3.902912 2.808461 4.191888 20 H 5.025669 4.994245 4.179043 2.957402 4.213310 21 H 4.222120 4.249918 3.427047 2.616297 3.300579 22 H 5.988781 5.913529 4.897393 3.855135 5.057957 6 7 8 9 10 6 H 0.000000 7 H 2.452371 0.000000 8 H 4.196406 2.520095 0.000000 9 O 3.285345 4.162271 4.020029 0.000000 10 O 2.428272 4.377096 5.013298 2.259056 0.000000 11 C 3.863132 5.749598 6.041974 2.675571 1.453074 12 H 4.234172 6.351682 6.874759 3.717390 1.999941 13 H 4.443993 6.010284 5.864524 2.785812 2.085726 14 H 4.259574 6.101100 6.396205 2.567594 2.098335 15 H 4.068687 3.604185 3.118061 2.366822 4.321516 16 C 5.674682 4.523192 2.710998 3.882604 5.834271 17 O 6.419318 5.666515 3.855079 3.958113 6.073371 18 O 6.469418 4.919998 2.922310 5.035492 6.876371 19 C 6.048458 5.875467 4.446668 3.083310 5.245127 20 H 5.999762 5.957833 4.910651 3.060332 5.298763 21 H 5.247659 5.300663 3.987630 2.253597 4.272473 22 H 7.016945 6.911543 5.326995 3.925977 5.969505 11 12 13 14 15 11 C 0.000000 12 H 1.095673 0.000000 13 H 1.094088 1.814424 0.000000 14 H 1.094831 1.816048 1.802835 0.000000 15 H 5.022505 6.025699 5.108476 4.818620 0.000000 16 C 6.428962 7.473188 6.169121 6.380994 2.197277 17 O 6.359196 7.443982 5.974293 6.197653 2.776960 18 O 7.552490 8.575239 7.268508 7.557960 3.221536 19 C 5.278963 6.372119 4.901647 4.993154 2.691458 20 H 5.337739 6.421014 5.162361 4.859392 2.448679 21 H 4.325598 5.411013 3.896871 4.188757 2.572560 22 H 5.783724 6.851244 5.268402 5.476184 3.786870 16 17 18 19 20 16 C 0.000000 17 O 1.380054 0.000000 18 O 1.208629 2.187400 0.000000 19 C 2.450556 1.448707 3.517736 0.000000 20 H 2.849983 2.082949 3.929434 1.093658 0.000000 21 H 2.700607 2.113857 3.840712 1.097051 1.806890 22 H 3.270781 1.994236 4.172240 1.097019 1.807286 21 22 21 H 0.000000 22 H 1.810288 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677859 1.629769 0.255636 2 6 0 -0.508347 2.247850 0.051884 3 6 0 0.765768 1.619495 -0.318290 4 6 0 1.327836 0.621561 0.368942 5 6 0 -1.892004 0.172011 0.169085 6 1 0 -2.588760 2.196484 0.487732 7 1 0 -0.450261 3.344309 0.136383 8 1 0 1.248442 2.053562 -1.204982 9 8 0 -1.141444 -0.751616 0.401273 10 8 0 -3.195936 -0.045985 -0.218793 11 6 0 -3.615176 -1.430119 -0.359622 12 1 0 -4.694280 -1.335026 -0.523917 13 1 0 -3.108242 -1.872204 -1.222529 14 1 0 -3.387004 -1.987087 0.554916 15 1 0 0.859880 0.178883 1.256096 16 6 0 2.634697 0.040678 -0.031906 17 8 0 2.738797 -1.332548 -0.121130 18 8 0 3.644613 0.651029 -0.293301 19 6 0 1.586816 -2.166689 0.154369 20 1 0 1.419702 -2.204846 1.234510 21 1 0 0.694010 -1.806387 -0.371558 22 1 0 1.907894 -3.142069 -0.231630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804668 0.5201532 0.4025318 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 411.9492421199 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000003 0.000076 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) = -0.218584166408 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 0.9944 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 -0.000007628 -0.000007515 0.000015615 2 6 0.000022192 -0.000021854 0.000023358 3 6 -0.000031018 0.000033608 -0.000040963 4 6 0.000020802 -0.000018647 0.000000411 5 6 -0.000009204 0.000013199 -0.000026937 6 1 -0.000000320 0.000001899 0.000003788 7 1 0.000002545 0.000010183 -0.000006500 8 1 0.000000618 -0.000012531 0.000006470 9 8 -0.000013578 0.000000020 0.000008323 10 8 0.000007591 -0.000012652 0.000009842 11 6 -0.000005971 0.000005816 -0.000001174 12 1 0.000001167 0.000001540 -0.000002236 13 1 -0.000000055 -0.000003113 0.000000887 14 1 0.000000202 0.000001994 0.000001091 15 1 0.000018486 -0.000001381 0.000004296 16 6 -0.000012524 0.000007106 -0.000005045 17 8 -0.000022762 0.000005248 0.000007347 18 8 0.000007153 -0.000000145 0.000002355 19 6 0.000039680 -0.000001180 0.000004068 20 1 -0.000008693 0.000008483 -0.000009233 21 1 -0.000004462 -0.000003801 0.000005131 22 1 -0.000004223 -0.000006277 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040963 RMS 0.000013279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000068011 RMS 0.000016553 Search for a local minimum. Step number 33 out of a maximum of 93 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 24 25 26 27 28 29 30 31 32 33 DE= -2.37D-07 DEPred=-1.54D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.77D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00242 0.00396 0.01187 0.01400 Eigenvalues --- 0.01676 0.01841 0.02204 0.02394 0.02569 Eigenvalues --- 0.02718 0.03387 0.04321 0.04786 0.05190 Eigenvalues --- 0.08625 0.10405 0.10818 0.11018 0.13190 Eigenvalues --- 0.14984 0.15078 0.15721 0.15983 0.16017 Eigenvalues --- 0.16081 0.16116 0.16353 0.16485 0.16826 Eigenvalues --- 0.20220 0.21798 0.22094 0.23858 0.25044 Eigenvalues --- 0.25957 0.26755 0.28919 0.33396 0.33639 Eigenvalues --- 0.33710 0.34482 0.36324 0.36636 0.36888 Eigenvalues --- 0.37224 0.37238 0.37335 0.38217 0.40137 Eigenvalues --- 0.42084 0.43756 0.44681 0.46317 0.55758 Eigenvalues --- 0.60877 0.61570 0.85601 0.96030 1.07603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.14602621D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73229 -0.66961 -0.21247 0.30399 -0.15420 Iteration 1 RMS(Cart)= 0.00069721 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52920 0.00003 -0.00002 0.00002 0.00000 2.52920 R2 2.78913 0.00000 -0.00001 0.00001 0.00000 2.78912 R3 2.07420 0.00000 0.00001 0.00000 0.00001 2.07421 R4 2.77425 -0.00001 -0.00005 -0.00001 -0.00005 2.77419 R5 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 R6 2.52410 0.00000 -0.00001 -0.00002 -0.00003 2.52407 R7 2.07665 0.00001 0.00005 0.00002 0.00007 2.07672 R8 2.07181 -0.00001 -0.00003 0.00000 -0.00004 2.07177 R9 2.80673 0.00000 -0.00003 0.00000 -0.00003 2.80670 R10 2.29144 0.00000 -0.00002 0.00000 -0.00002 2.29142 R11 2.60358 0.00000 0.00001 0.00000 0.00001 2.60359 R12 2.74591 0.00000 0.00001 0.00000 0.00001 2.74592 R13 2.07052 0.00000 -0.00001 0.00000 -0.00001 2.07052 R14 2.06753 0.00000 0.00001 0.00000 0.00001 2.06753 R15 2.06893 0.00000 0.00001 0.00000 0.00001 2.06894 R16 2.60792 0.00001 -0.00005 0.00007 0.00002 2.60794 R17 2.28398 0.00001 0.00001 0.00000 0.00001 2.28399 R18 2.73766 -0.00002 -0.00012 0.00003 -0.00009 2.73757 R19 2.06671 0.00001 0.00006 0.00001 0.00007 2.06678 R20 2.07313 0.00001 0.00006 -0.00001 0.00005 2.07317 R21 2.07307 0.00000 -0.00002 -0.00001 -0.00003 2.07304 A1 2.18215 0.00006 0.00006 0.00000 0.00006 2.18221 A2 2.11639 -0.00003 -0.00003 0.00002 -0.00001 2.11638 A3 1.98443 -0.00003 -0.00003 -0.00002 -0.00005 1.98438 A4 2.21317 0.00006 0.00001 -0.00001 0.00000 2.21317 A5 2.08772 -0.00003 0.00000 0.00002 0.00002 2.08774 A6 1.98201 -0.00003 -0.00001 -0.00001 -0.00002 1.98199 A7 2.15947 0.00007 0.00020 0.00005 0.00025 2.15972 A8 1.99939 -0.00004 -0.00017 -0.00002 -0.00019 1.99920 A9 2.12402 -0.00003 -0.00003 -0.00002 -0.00005 2.12397 A10 2.13933 0.00001 -0.00001 0.00004 0.00003 2.13936 A11 2.12187 0.00000 0.00009 0.00002 0.00011 2.12198 A12 2.02198 -0.00002 -0.00008 -0.00006 -0.00014 2.02184 A13 2.28007 0.00002 0.00001 0.00001 0.00002 2.28009 A14 1.88610 -0.00001 -0.00004 0.00001 -0.00003 1.88607 A15 2.11671 -0.00001 0.00003 -0.00002 0.00001 2.11672 A16 2.03875 0.00000 0.00000 0.00002 0.00002 2.03877 A17 1.78853 0.00000 -0.00002 0.00001 -0.00001 1.78852 A18 1.90461 0.00000 -0.00001 -0.00002 -0.00003 1.90458 A19 1.92144 0.00000 0.00002 0.00001 0.00003 1.92147 A20 1.95318 0.00000 0.00001 0.00000 0.00000 1.95319 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.93553 0.00000 0.00000 0.00001 0.00001 1.93553 A23 2.06347 0.00001 0.00006 -0.00008 -0.00002 2.06345 A24 2.20942 0.00000 0.00002 0.00003 0.00005 2.20947 A25 2.01029 -0.00001 -0.00009 0.00006 -0.00003 2.01026 A26 2.09516 0.00002 0.00003 0.00003 0.00006 2.09521 A27 1.90648 0.00001 0.00002 0.00003 0.00005 1.90653 A28 1.94643 0.00000 0.00002 0.00004 0.00006 1.94649 A29 1.78472 0.00000 0.00003 0.00002 0.00005 1.78476 A30 1.93969 0.00000 -0.00009 -0.00006 -0.00015 1.93954 A31 1.94037 0.00000 0.00012 -0.00001 0.00010 1.94047 A32 1.94070 -0.00001 -0.00009 0.00000 -0.00009 1.94061 D1 0.02340 0.00001 0.00027 0.00012 0.00039 0.02379 D2 3.13798 0.00001 0.00034 0.00003 0.00037 3.13836 D3 -3.09421 0.00001 0.00006 0.00020 0.00026 -3.09395 D4 0.02038 0.00000 0.00012 0.00011 0.00024 0.02061 D5 0.53745 0.00000 0.00059 -0.00001 0.00058 0.53803 D6 -2.63102 0.00000 0.00066 -0.00003 0.00063 -2.63038 D7 -2.62654 0.00000 0.00080 -0.00008 0.00071 -2.62582 D8 0.48818 0.00001 0.00086 -0.00010 0.00076 0.48895 D9 -0.94823 -0.00001 -0.00037 -0.00028 -0.00065 -0.94888 D10 2.21967 -0.00001 -0.00052 -0.00031 -0.00083 2.21883 D11 2.21898 -0.00001 -0.00044 -0.00020 -0.00063 2.21834 D12 -0.89631 -0.00001 -0.00058 -0.00023 -0.00081 -0.89713 D13 0.02654 0.00000 -0.00028 0.00004 -0.00024 0.02630 D14 -3.11760 0.00000 -0.00029 -0.00008 -0.00036 -3.11796 D15 3.14002 0.00000 -0.00012 0.00007 -0.00005 3.13997 D16 -0.00412 0.00000 -0.00013 -0.00004 -0.00017 -0.00430 D17 -2.28954 0.00000 -0.00019 0.00110 0.00090 -2.28864 D18 0.85466 0.00000 -0.00020 0.00110 0.00090 0.85556 D19 0.84967 0.00000 -0.00021 0.00099 0.00079 0.85045 D20 -2.28932 0.00000 -0.00022 0.00100 0.00078 -2.28854 D21 -3.13790 0.00000 0.00027 0.00000 0.00027 -3.13763 D22 -0.02016 0.00000 0.00033 -0.00002 0.00032 -0.01985 D23 3.00372 0.00000 -0.00028 -0.00029 -0.00057 3.00315 D24 -1.20663 0.00000 -0.00029 -0.00030 -0.00059 -1.20722 D25 0.92140 0.00000 -0.00028 -0.00030 -0.00058 0.92082 D26 0.01510 0.00000 0.00056 -0.00022 0.00034 0.01544 D27 -3.12881 0.00000 0.00057 -0.00022 0.00034 -3.12847 D28 -1.31653 0.00000 -0.00042 0.00012 -0.00030 -1.31683 D29 0.83436 0.00000 -0.00050 0.00008 -0.00041 0.83395 D30 2.90964 0.00000 -0.00058 0.00011 -0.00046 2.90918 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002261 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-4.151714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130413 2.092452 -1.562447 2 6 0 1.114778 1.739477 -1.903345 3 6 0 2.359627 2.170157 -1.255264 4 6 0 2.694453 3.449559 -1.068013 5 6 0 -0.478647 3.019515 -0.468057 6 1 0 -1.002789 1.679346 -2.085021 7 1 0 1.272469 1.036188 -2.735965 8 1 0 3.023519 1.349067 -0.950713 9 8 0 0.122550 3.971628 -0.018211 10 8 0 -1.716310 2.659920 0.018884 11 6 0 -2.249249 3.459187 1.109108 12 1 0 -3.270680 3.074991 1.206906 13 1 0 -1.656419 3.276766 2.010391 14 1 0 -2.234139 4.520291 0.839863 15 1 0 2.044141 4.279835 -1.367485 16 6 0 3.981262 3.831800 -0.432443 17 8 0 3.954261 4.757276 0.590955 18 8 0 5.078645 3.414577 -0.719621 19 6 0 2.691850 5.314518 1.031874 20 1 0 2.346626 6.049155 0.298870 21 1 0 1.940035 4.531623 1.191327 22 1 0 2.967973 5.797537 1.977319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338397 0.000000 3 C 2.510120 1.468040 0.000000 4 C 3.172708 2.473365 1.335680 0.000000 5 C 1.475941 2.497509 3.065437 3.257829 0.000000 6 H 1.097625 2.126197 3.497890 4.223454 2.164567 7 H 2.112089 1.101244 2.158766 3.260132 3.484739 8 H 3.297595 2.168690 1.098951 2.129345 3.910054 9 O 2.445395 3.085570 3.127317 2.826540 1.212567 10 O 2.310345 3.543619 4.298440 4.610825 1.377762 11 C 3.673504 4.832075 5.337939 5.401864 2.411595 12 H 4.300695 5.539811 6.211390 6.395183 3.256383 13 H 4.061584 5.035883 5.293176 5.332590 2.756090 14 H 4.011378 5.145227 5.569145 5.392354 2.654192 15 H 3.090525 2.757586 2.136086 1.096334 2.960040 16 C 4.605227 3.841627 2.463289 1.485239 4.533417 17 O 5.331322 4.836456 3.555920 2.459556 4.877704 18 O 5.439914 4.463116 3.037854 2.409766 5.576994 19 C 5.007732 4.887083 3.902355 2.808488 4.191525 20 H 5.025508 4.994049 4.178771 2.957576 4.212964 21 H 4.221325 4.249014 3.426133 2.616224 3.300008 22 H 5.988121 5.912845 4.896689 3.855109 5.057318 6 7 8 9 10 6 H 0.000000 7 H 2.452383 0.000000 8 H 4.196057 2.520158 0.000000 9 O 3.285216 4.162368 4.020324 0.000000 10 O 2.428384 4.377042 5.012427 2.259062 0.000000 11 C 3.863153 5.749610 6.041320 2.675607 1.453080 12 H 4.234139 6.351627 6.873941 3.717375 1.999937 13 H 4.444252 6.010530 5.863956 2.786179 2.085710 14 H 4.259359 6.100969 6.395763 2.567354 2.098365 15 H 4.069544 3.604089 3.118058 2.368131 4.322862 16 C 5.674931 4.523187 2.711059 3.883401 5.834323 17 O 6.419256 5.666295 3.854726 3.958578 6.073018 18 O 6.469868 4.920300 2.922889 5.036384 6.876505 19 C 6.048129 5.874977 4.445836 3.083397 5.244513 20 H 5.999730 5.957674 4.910242 3.059931 5.298373 21 H 5.246919 5.299748 3.986344 2.253848 4.271622 22 H 7.016342 6.910877 5.325913 3.925878 5.968469 11 12 13 14 15 11 C 0.000000 12 H 1.095670 0.000000 13 H 1.094091 1.814425 0.000000 14 H 1.094834 1.816048 1.802845 0.000000 15 H 5.023960 6.027144 5.109828 4.820154 0.000000 16 C 6.429190 7.473346 6.169194 6.381535 2.197152 17 O 6.359014 7.443739 5.973814 6.197936 2.777048 18 O 7.552766 8.575434 7.268635 7.558532 3.221275 19 C 5.278510 6.371646 4.900753 4.993298 2.692028 20 H 5.337273 6.420616 5.161378 4.859373 2.449231 21 H 4.325157 5.410506 3.896155 4.188960 2.573277 22 H 5.782826 6.850298 5.266914 5.476051 3.787427 16 17 18 19 20 16 C 0.000000 17 O 1.380064 0.000000 18 O 1.208634 2.187394 0.000000 19 C 2.450563 1.448658 3.517713 0.000000 20 H 2.850179 2.082968 3.929664 1.093694 0.000000 21 H 2.700553 2.113876 3.840623 1.097075 1.806848 22 H 3.270754 1.994220 4.172161 1.097005 1.807367 21 22 21 H 0.000000 22 H 1.810242 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677819 1.629853 0.255394 2 6 0 -0.508212 2.247785 0.051720 3 6 0 0.765844 1.619274 -0.318277 4 6 0 1.328333 0.621807 0.369258 5 6 0 -1.892111 0.172086 0.169399 6 1 0 -2.588723 2.196717 0.487128 7 1 0 -0.449993 3.344245 0.136133 8 1 0 1.248107 2.052844 -1.205483 9 8 0 -1.141912 -0.751546 0.402687 10 8 0 -3.195738 -0.045869 -0.219548 11 6 0 -3.615229 -1.430000 -0.359728 12 1 0 -4.694241 -1.334758 -0.524513 13 1 0 -3.108039 -1.872674 -1.222186 14 1 0 -3.387554 -1.986508 0.555218 15 1 0 0.860906 0.179618 1.256911 16 6 0 2.634925 0.040570 -0.031885 17 8 0 2.738566 -1.332693 -0.121240 18 8 0 3.645007 0.650588 -0.293437 19 6 0 1.586342 -2.166506 0.153979 20 1 0 1.419194 -2.205026 1.234138 21 1 0 0.693565 -1.805680 -0.371690 22 1 0 1.906958 -3.141825 -0.232514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804706 0.5201165 0.4025288 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 411.9446507817 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\4Pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000002 0.000036 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) = -0.218584225752 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9944 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 0.000001196 -0.000006475 0.000000554 2 6 -0.000002004 -0.000004969 0.000009139 3 6 -0.000000653 0.000010827 -0.000012685 4 6 -0.000005827 -0.000009315 0.000004158 5 6 -0.000006647 0.000000846 -0.000011772 6 1 0.000000820 0.000001600 0.000001851 7 1 0.000000228 0.000004190 -0.000003306 8 1 -0.000000114 -0.000002766 0.000004882 9 8 -0.000002222 0.000002286 0.000004094 10 8 0.000005175 -0.000003038 0.000006872 11 6 -0.000000807 0.000002599 -0.000002027 12 1 -0.000000408 0.000001425 -0.000001034 13 1 -0.000001023 -0.000002587 -0.000001193 14 1 0.000000710 0.000000216 0.000001376 15 1 0.000004117 0.000002924 0.000001573 16 6 0.000016073 -0.000000148 -0.000002404 17 8 -0.000003144 -0.000006242 0.000000345 18 8 -0.000006817 0.000005745 0.000001617 19 6 -0.000006348 -0.000002214 -0.000005706 20 1 0.000003403 0.000001671 0.000002168 21 1 0.000004413 0.000000735 0.000001502 22 1 -0.000000121 0.000002689 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016073 RMS 0.000004781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018482 RMS 0.000004520 Search for a local minimum. Step number 34 out of a maximum of 93 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 24 25 26 27 28 29 30 31 32 33 34 DE= -5.93D-08 DEPred=-4.15D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.10D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00228 0.00404 0.01004 0.01398 Eigenvalues --- 0.01668 0.01881 0.02196 0.02525 0.02592 Eigenvalues --- 0.02761 0.03448 0.04357 0.04838 0.05188 Eigenvalues --- 0.08424 0.10404 0.10937 0.11008 0.13010 Eigenvalues --- 0.14971 0.15021 0.15674 0.15958 0.15996 Eigenvalues --- 0.16021 0.16107 0.16261 0.16416 0.16927 Eigenvalues --- 0.19822 0.21552 0.22103 0.23608 0.25038 Eigenvalues --- 0.26018 0.26782 0.29205 0.33081 0.33531 Eigenvalues --- 0.33703 0.34327 0.36249 0.36842 0.36979 Eigenvalues --- 0.37097 0.37312 0.37329 0.38110 0.40143 Eigenvalues --- 0.41707 0.43947 0.44761 0.46410 0.55545 Eigenvalues --- 0.59766 0.61330 0.85282 0.94799 0.98493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.85735935D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17843 -0.16741 -0.02477 0.00977 0.00397 Iteration 1 RMS(Cart)= 0.00020650 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52920 0.00000 0.00000 -0.00001 -0.00001 2.52919 R2 2.78912 0.00000 0.00000 0.00000 0.00000 2.78912 R3 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 R4 2.77419 0.00000 -0.00001 0.00000 -0.00001 2.77418 R5 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 R6 2.52407 0.00000 -0.00001 -0.00001 -0.00001 2.52406 R7 2.07672 0.00000 0.00001 0.00001 0.00002 2.07674 R8 2.07177 0.00000 -0.00001 0.00000 -0.00001 2.07176 R9 2.80670 0.00001 0.00000 0.00002 0.00001 2.80671 R10 2.29142 0.00000 0.00000 0.00000 0.00000 2.29142 R11 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R12 2.74592 0.00000 0.00000 0.00000 0.00000 2.74592 R13 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R14 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R15 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R16 2.60794 0.00000 0.00000 -0.00001 -0.00001 2.60793 R17 2.28399 -0.00001 0.00000 -0.00001 -0.00001 2.28398 R18 2.73757 0.00000 -0.00002 0.00000 -0.00002 2.73755 R19 2.06678 0.00000 0.00001 -0.00001 0.00001 2.06679 R20 2.07317 0.00000 0.00001 -0.00001 0.00000 2.07317 R21 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A1 2.18221 0.00001 0.00000 0.00000 0.00000 2.18221 A2 2.11638 -0.00001 0.00000 0.00001 0.00001 2.11639 A3 1.98438 -0.00001 -0.00001 -0.00001 -0.00001 1.98437 A4 2.21317 0.00002 -0.00001 0.00001 0.00000 2.21318 A5 2.08774 -0.00001 0.00001 -0.00001 0.00000 2.08774 A6 1.98199 -0.00001 0.00000 0.00000 0.00000 1.98199 A7 2.15972 0.00002 0.00004 0.00003 0.00007 2.15979 A8 1.99920 -0.00001 -0.00004 -0.00001 -0.00005 1.99914 A9 2.12397 -0.00001 0.00000 -0.00001 -0.00001 2.12395 A10 2.13936 0.00001 0.00000 0.00002 0.00002 2.13938 A11 2.12198 0.00000 0.00004 0.00000 0.00004 2.12202 A12 2.02184 -0.00001 -0.00004 -0.00002 -0.00006 2.02179 A13 2.28009 0.00001 0.00000 0.00000 0.00001 2.28010 A14 1.88607 0.00000 0.00000 0.00000 0.00000 1.88606 A15 2.11672 0.00000 0.00000 -0.00001 0.00000 2.11672 A16 2.03877 0.00000 0.00000 0.00000 0.00000 2.03878 A17 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A18 1.90458 0.00000 -0.00001 -0.00002 -0.00003 1.90456 A19 1.92147 0.00000 0.00000 0.00001 0.00002 1.92149 A20 1.95319 0.00000 0.00000 0.00000 0.00000 1.95319 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.93553 0.00000 0.00000 0.00001 0.00001 1.93554 A23 2.06345 0.00000 0.00001 -0.00003 -0.00002 2.06343 A24 2.20947 0.00000 0.00000 0.00003 0.00003 2.20950 A25 2.01026 0.00000 -0.00001 0.00000 -0.00001 2.01025 A26 2.09521 0.00000 0.00001 0.00000 0.00001 2.09522 A27 1.90653 0.00000 0.00002 -0.00001 0.00001 1.90653 A28 1.94649 0.00000 0.00000 0.00000 0.00000 1.94649 A29 1.78476 0.00000 0.00001 0.00000 0.00001 1.78477 A30 1.93954 0.00000 -0.00002 0.00003 0.00001 1.93954 A31 1.94047 0.00000 0.00002 -0.00002 0.00000 1.94047 A32 1.94061 0.00000 -0.00002 0.00001 -0.00001 1.94060 D1 0.02379 0.00000 0.00010 0.00002 0.00012 0.02391 D2 3.13836 0.00000 0.00010 0.00010 0.00020 3.13855 D3 -3.09395 0.00000 0.00005 -0.00002 0.00003 -3.09392 D4 0.02061 0.00000 0.00006 0.00005 0.00011 0.02072 D5 0.53803 0.00000 0.00002 0.00004 0.00006 0.53809 D6 -2.63038 0.00000 0.00003 0.00004 0.00007 -2.63031 D7 -2.62582 0.00000 0.00006 0.00008 0.00014 -2.62568 D8 0.48895 0.00000 0.00007 0.00008 0.00015 0.48910 D9 -0.94888 0.00000 -0.00022 -0.00002 -0.00024 -0.94912 D10 2.21883 0.00000 -0.00025 -0.00007 -0.00033 2.21851 D11 2.21834 0.00000 -0.00022 -0.00009 -0.00031 2.21803 D12 -0.89713 0.00000 -0.00026 -0.00014 -0.00040 -0.89753 D13 0.02630 0.00000 -0.00002 -0.00003 -0.00005 0.02625 D14 -3.11796 0.00000 -0.00005 0.00003 -0.00002 -3.11798 D15 3.13997 0.00000 0.00001 0.00003 0.00004 3.14001 D16 -0.00430 0.00000 -0.00001 0.00008 0.00007 -0.00422 D17 -2.28864 0.00000 0.00025 -0.00014 0.00010 -2.28853 D18 0.85556 0.00000 0.00025 -0.00015 0.00010 0.85566 D19 0.85045 0.00000 0.00022 -0.00009 0.00013 0.85058 D20 -2.28854 0.00000 0.00023 -0.00010 0.00013 -2.28841 D21 -3.13763 0.00000 0.00006 -0.00003 0.00002 -3.13760 D22 -0.01985 0.00000 0.00007 -0.00003 0.00003 -0.01982 D23 3.00315 0.00000 -0.00009 -0.00029 -0.00038 3.00276 D24 -1.20722 0.00000 -0.00010 -0.00030 -0.00040 -1.20761 D25 0.92082 0.00000 -0.00009 -0.00030 -0.00039 0.92043 D26 0.01544 0.00000 0.00007 -0.00015 -0.00008 0.01536 D27 -3.12847 0.00000 0.00007 -0.00014 -0.00008 -3.12854 D28 -1.31683 0.00000 0.00003 0.00005 0.00008 -1.31675 D29 0.83395 0.00000 0.00002 0.00007 0.00009 0.83404 D30 2.90918 0.00000 0.00000 0.00008 0.00008 2.90926 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-5.993730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.468 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1012 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3357 -DE/DX = 0.0 ! ! R7 R(3,8) 1.099 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0963 -DE/DX = 0.0 ! ! R9 R(4,16) 1.4852 -DE/DX = 0.0 ! ! R10 R(5,9) 1.2126 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3778 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4531 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0957 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0948 -DE/DX = 0.0 ! ! R16 R(16,17) 1.3801 -DE/DX = 0.0 ! ! R17 R(16,18) 1.2086 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4487 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0937 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0971 -DE/DX = 0.0 ! ! R21 R(19,22) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.0313 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2594 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.6968 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8056 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.6186 -DE/DX = 0.0 ! ! A6 A(3,2,7) 113.5599 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.7428 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.5455 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.6943 -DE/DX = 0.0 ! ! A10 A(3,4,15) 122.5763 -DE/DX = 0.0 ! ! A11 A(3,4,16) 121.5805 -DE/DX = 0.0 ! ! A12 A(15,4,16) 115.8431 -DE/DX = 0.0 ! ! A13 A(1,5,9) 130.6398 -DE/DX = 0.0 ! ! A14 A(1,5,10) 108.0636 -DE/DX = 0.0 ! ! A15 A(9,5,10) 121.2792 -DE/DX = 0.0 ! ! A16 A(5,10,11) 116.813 -DE/DX = 0.0 ! ! A17 A(10,11,12) 102.4747 -DE/DX = 0.0 ! ! A18 A(10,11,13) 109.1245 -DE/DX = 0.0 ! ! A19 A(10,11,14) 110.0921 -DE/DX = 0.0 ! ! A20 A(12,11,13) 111.9093 -DE/DX = 0.0 ! ! A21 A(12,11,14) 112.0035 -DE/DX = 0.0 ! ! A22 A(13,11,14) 110.8979 -DE/DX = 0.0 ! ! A23 A(4,16,17) 118.227 -DE/DX = 0.0 ! ! A24 A(4,16,18) 126.5933 -DE/DX = 0.0 ! ! A25 A(17,16,18) 115.1796 -DE/DX = 0.0 ! ! A26 A(16,17,19) 120.0468 -DE/DX = 0.0 ! ! A27 A(17,19,20) 109.2359 -DE/DX = 0.0 ! ! A28 A(17,19,21) 111.5259 -DE/DX = 0.0 ! ! A29 A(17,19,22) 102.2593 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.1272 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.1807 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.1887 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.3631 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.8146 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -177.2704 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 1.181 -DE/DX = 0.0 ! ! D5 D(2,1,5,9) 30.827 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -150.7097 -DE/DX = 0.0 ! ! D7 D(6,1,5,9) -150.4486 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) 28.0146 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -54.3669 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 127.1299 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 127.1017 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -51.4015 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) 1.5072 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -178.646 -DE/DX = 0.0 ! ! D15 D(8,3,4,15) 179.907 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -0.2462 -DE/DX = 0.0 ! ! D17 D(3,4,16,17) -131.1293 -DE/DX = 0.0 ! ! D18 D(3,4,16,18) 49.02 -DE/DX = 0.0 ! ! D19 D(15,4,16,17) 48.7272 -DE/DX = 0.0 ! ! D20 D(15,4,16,18) -131.1235 -DE/DX = 0.0 ! ! D21 D(1,5,10,11) -179.7728 -DE/DX = 0.0 ! ! D22 D(9,5,10,11) -1.1372 -DE/DX = 0.0 ! ! D23 D(5,10,11,12) 172.0678 -DE/DX = 0.0 ! ! D24 D(5,10,11,13) -69.1685 -DE/DX = 0.0 ! ! D25 D(5,10,11,14) 52.7592 -DE/DX = 0.0 ! ! D26 D(4,16,17,19) 0.8846 -DE/DX = 0.0 ! ! D27 D(18,16,17,19) -179.2479 -DE/DX = 0.0 ! ! D28 D(16,17,19,20) -75.4489 -DE/DX = 0.0 ! ! D29 D(16,17,19,21) 47.7817 -DE/DX = 0.0 ! ! D30 D(16,17,19,22) 166.6838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130413 2.092452 -1.562447 2 6 0 1.114778 1.739477 -1.903345 3 6 0 2.359627 2.170157 -1.255264 4 6 0 2.694453 3.449559 -1.068013 5 6 0 -0.478647 3.019515 -0.468057 6 1 0 -1.002789 1.679346 -2.085021 7 1 0 1.272469 1.036188 -2.735965 8 1 0 3.023519 1.349067 -0.950713 9 8 0 0.122550 3.971628 -0.018211 10 8 0 -1.716310 2.659920 0.018884 11 6 0 -2.249249 3.459187 1.109108 12 1 0 -3.270680 3.074991 1.206906 13 1 0 -1.656419 3.276766 2.010391 14 1 0 -2.234139 4.520291 0.839863 15 1 0 2.044141 4.279835 -1.367485 16 6 0 3.981262 3.831800 -0.432443 17 8 0 3.954261 4.757276 0.590955 18 8 0 5.078645 3.414577 -0.719621 19 6 0 2.691850 5.314518 1.031874 20 1 0 2.346626 6.049155 0.298870 21 1 0 1.940035 4.531623 1.191327 22 1 0 2.967973 5.797537 1.977319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338397 0.000000 3 C 2.510120 1.468040 0.000000 4 C 3.172708 2.473365 1.335680 0.000000 5 C 1.475941 2.497509 3.065437 3.257829 0.000000 6 H 1.097625 2.126197 3.497890 4.223454 2.164567 7 H 2.112089 1.101244 2.158766 3.260132 3.484739 8 H 3.297595 2.168690 1.098951 2.129345 3.910054 9 O 2.445395 3.085570 3.127317 2.826540 1.212567 10 O 2.310345 3.543619 4.298440 4.610825 1.377762 11 C 3.673504 4.832075 5.337939 5.401864 2.411595 12 H 4.300695 5.539811 6.211390 6.395183 3.256383 13 H 4.061584 5.035883 5.293176 5.332590 2.756090 14 H 4.011378 5.145227 5.569145 5.392354 2.654192 15 H 3.090525 2.757586 2.136086 1.096334 2.960040 16 C 4.605227 3.841627 2.463289 1.485239 4.533417 17 O 5.331322 4.836456 3.555920 2.459556 4.877704 18 O 5.439914 4.463116 3.037854 2.409766 5.576994 19 C 5.007732 4.887083 3.902355 2.808488 4.191525 20 H 5.025508 4.994049 4.178771 2.957576 4.212964 21 H 4.221325 4.249014 3.426133 2.616224 3.300008 22 H 5.988121 5.912845 4.896689 3.855109 5.057318 6 7 8 9 10 6 H 0.000000 7 H 2.452383 0.000000 8 H 4.196057 2.520158 0.000000 9 O 3.285216 4.162368 4.020324 0.000000 10 O 2.428384 4.377042 5.012427 2.259062 0.000000 11 C 3.863153 5.749610 6.041320 2.675607 1.453080 12 H 4.234139 6.351627 6.873941 3.717375 1.999937 13 H 4.444252 6.010530 5.863956 2.786179 2.085710 14 H 4.259359 6.100969 6.395763 2.567354 2.098365 15 H 4.069544 3.604089 3.118058 2.368131 4.322862 16 C 5.674931 4.523187 2.711059 3.883401 5.834323 17 O 6.419256 5.666295 3.854726 3.958578 6.073018 18 O 6.469868 4.920300 2.922889 5.036384 6.876505 19 C 6.048129 5.874977 4.445836 3.083397 5.244513 20 H 5.999730 5.957674 4.910242 3.059931 5.298373 21 H 5.246919 5.299748 3.986344 2.253848 4.271622 22 H 7.016342 6.910877 5.325913 3.925878 5.968469 11 12 13 14 15 11 C 0.000000 12 H 1.095670 0.000000 13 H 1.094091 1.814425 0.000000 14 H 1.094834 1.816048 1.802845 0.000000 15 H 5.023960 6.027144 5.109828 4.820154 0.000000 16 C 6.429190 7.473346 6.169194 6.381535 2.197152 17 O 6.359014 7.443739 5.973814 6.197936 2.777048 18 O 7.552766 8.575434 7.268635 7.558532 3.221275 19 C 5.278510 6.371646 4.900753 4.993298 2.692028 20 H 5.337273 6.420616 5.161378 4.859373 2.449231 21 H 4.325157 5.410506 3.896155 4.188960 2.573277 22 H 5.782826 6.850298 5.266914 5.476051 3.787427 16 17 18 19 20 16 C 0.000000 17 O 1.380064 0.000000 18 O 1.208634 2.187394 0.000000 19 C 2.450563 1.448658 3.517713 0.000000 20 H 2.850179 2.082968 3.929664 1.093694 0.000000 21 H 2.700553 2.113876 3.840623 1.097075 1.806848 22 H 3.270754 1.994220 4.172161 1.097005 1.807367 21 22 21 H 0.000000 22 H 1.810242 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677819 1.629853 0.255394 2 6 0 -0.508212 2.247785 0.051720 3 6 0 0.765844 1.619274 -0.318277 4 6 0 1.328333 0.621807 0.369258 5 6 0 -1.892111 0.172086 0.169399 6 1 0 -2.588723 2.196717 0.487128 7 1 0 -0.449993 3.344245 0.136133 8 1 0 1.248107 2.052844 -1.205483 9 8 0 -1.141912 -0.751546 0.402687 10 8 0 -3.195738 -0.045869 -0.219548 11 6 0 -3.615229 -1.430000 -0.359728 12 1 0 -4.694241 -1.334758 -0.524513 13 1 0 -3.108039 -1.872674 -1.222186 14 1 0 -3.387554 -1.986508 0.555218 15 1 0 0.860906 0.179618 1.256911 16 6 0 2.634925 0.040570 -0.031885 17 8 0 2.738566 -1.332693 -0.121240 18 8 0 3.645007 0.650588 -0.293437 19 6 0 1.586342 -2.166506 0.153979 20 1 0 1.419194 -2.205026 1.234138 21 1 0 0.693565 -1.805680 -0.371690 22 1 0 1.906958 -3.141825 -0.232514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804706 0.5201165 0.4025288 ********************************************************************** 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 -- -1.19271 -1.17486 -1.13385 -1.12344 -1.08073 Alpha occ. eigenvalues -- -1.01687 -0.96256 -0.93563 -0.88284 -0.82464 Alpha occ. eigenvalues -- -0.74960 -0.70036 -0.68838 -0.65857 -0.63157 Alpha occ. eigenvalues -- -0.62432 -0.60222 -0.59741 -0.58789 -0.55473 Alpha occ. eigenvalues -- -0.54353 -0.53136 -0.52469 -0.51625 -0.49838 Alpha occ. eigenvalues -- -0.49196 -0.47717 -0.44327 -0.43201 -0.42208 Alpha occ. eigenvalues -- -0.40671 -0.39993 -0.39022 Alpha virt. eigenvalues -- -0.03818 -0.00220 0.02794 0.03667 0.04212 Alpha virt. eigenvalues -- 0.05129 0.09060 0.09875 0.11665 0.12807 Alpha virt. eigenvalues -- 0.14586 0.15051 0.16174 0.16819 0.17389 Alpha virt. eigenvalues -- 0.17913 0.18025 0.18224 0.18588 0.19118 Alpha virt. eigenvalues -- 0.19369 0.19674 0.19869 0.20550 0.21321 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19271 -1.17486 -1.13385 -1.12344 -1.08073 1 1 C 1S 0.11421 -0.00097 0.00749 0.00878 0.42005 2 1PX 0.01112 0.00226 -0.06555 -0.00308 0.12959 3 1PY -0.09532 -0.00016 -0.01936 -0.00131 0.02604 4 1PZ -0.00326 -0.00009 -0.00855 -0.00156 -0.03065 5 2 C 1S 0.04935 0.00567 -0.05498 0.00687 0.50520 6 1PX -0.01403 0.00850 -0.00928 0.00281 -0.01514 7 1PY -0.03493 -0.00414 0.01665 -0.00512 -0.10419 8 1PZ 0.00253 -0.00086 -0.00281 -0.00020 -0.00207 9 3 C 1S 0.03455 0.05898 -0.05857 0.02951 0.44253 10 1PX -0.01506 0.03588 0.01037 0.00749 -0.07529 11 1PY -0.00819 -0.02566 0.01013 -0.02509 -0.02185 12 1PZ 0.00865 0.00771 -0.01253 0.00765 0.07350 13 4 C 1S 0.02662 0.12876 -0.05639 0.11298 0.30038 14 1PX -0.01388 0.09042 0.01323 0.02612 -0.07701 15 1PY 0.00435 -0.00690 -0.00151 -0.06301 0.10245 16 1PZ -0.00244 -0.03806 0.00584 -0.00902 -0.05845 17 5 C 1S 0.50260 -0.00281 0.06183 0.00169 0.11797 18 1PX 0.11013 0.00251 -0.34447 -0.04437 -0.02478 19 1PY -0.23986 0.00090 0.06477 0.01700 0.19849 20 1PZ 0.03464 0.00050 -0.10159 -0.01482 -0.01934 21 6 H 1S 0.02866 -0.00104 0.02438 0.00502 0.14190 22 7 H 1S 0.00848 0.00175 -0.01652 0.00137 0.17800 23 8 H 1S 0.00864 0.03012 -0.01769 0.00773 0.15175 24 9 O 1S 0.63657 -0.00069 -0.34979 -0.05420 -0.17803 25 1PX -0.21955 0.00166 0.00403 0.01435 0.04016 26 1PY 0.24515 -0.00018 -0.10442 -0.01873 0.01712 27 1PZ -0.06856 0.00045 0.00397 0.00058 0.00647 28 10 O 1S 0.27590 -0.00603 0.74899 0.09625 0.02429 29 1PX 0.14681 -0.00173 0.11253 0.01173 0.05043 30 1PY -0.07098 0.00081 -0.11230 -0.01353 0.07464 31 1PZ 0.04366 -0.00056 0.03263 0.00303 0.01305 32 11 C 1S 0.10631 -0.00179 0.24199 0.03112 -0.06686 33 1PX 0.05583 -0.00070 0.06427 0.00743 -0.00365 34 1PY 0.05760 -0.00118 0.15642 0.02012 -0.00959 35 1PZ 0.01782 -0.00023 0.02086 0.00228 -0.00198 36 12 H 1S 0.02558 -0.00053 0.08364 0.01113 -0.02725 37 13 H 1S 0.04652 -0.00068 0.08690 0.01119 -0.02728 38 14 H 1S 0.05240 -0.00072 0.08697 0.01085 -0.02868 39 15 H 1S 0.01875 0.03128 -0.03099 0.05873 0.11055 40 16 C 1S 0.00498 0.49642 -0.02329 0.18418 0.02813 41 1PX -0.00611 0.25753 0.03094 -0.12932 -0.09759 42 1PY -0.00020 0.13140 0.03125 -0.28798 0.05883 43 1PZ 0.00104 -0.07038 -0.00616 0.02442 0.01793 44 17 O 1S 0.00471 0.13864 -0.08427 0.75672 -0.10306 45 1PX -0.00279 0.02101 0.02694 -0.19472 -0.00453 46 1PY 0.00074 0.14936 -0.00771 0.08291 -0.01046 47 1PZ 0.00062 0.00009 -0.00746 0.05759 -0.00163 48 18 O 1S -0.00297 0.68448 0.03981 -0.21374 -0.06617 49 1PX -0.00055 -0.28838 -0.00582 0.03165 -0.00700 50 1PY 0.00051 -0.17729 -0.00178 -0.02263 0.02780 51 1PZ -0.00002 0.07330 0.00203 -0.00989 -0.00157 52 19 C 1S 0.00349 -0.01202 -0.04112 0.29459 -0.00808 53 1PX 0.00081 0.00183 -0.01272 0.12971 -0.01959 54 1PY 0.00168 0.02210 -0.01754 0.13497 -0.00568 55 1PZ -0.00056 0.00037 0.00330 -0.02838 0.00468 56 20 H 1S 0.00155 -0.00175 -0.01678 0.11119 0.00126 57 21 H 1S 0.00458 0.00175 -0.02120 0.11380 0.00437 58 22 H 1S 0.00113 -0.01102 -0.01347 0.09827 -0.00452 6 7 8 9 10 O O O O O Eigenvalues -- -1.01687 -0.96256 -0.93563 -0.88284 -0.82464 1 1 C 1S -0.38378 0.12318 -0.02464 0.29452 0.05834 2 1PX 0.02347 0.15713 -0.01198 -0.09571 0.12213 3 1PY 0.04541 0.16645 -0.01239 -0.08971 0.27538 4 1PZ 0.01129 -0.01020 -0.00048 0.02537 0.00145 5 2 C 1S -0.10175 0.33125 -0.02433 -0.20093 0.21621 6 1PX 0.20506 -0.06414 0.01712 -0.23065 -0.18392 7 1PY 0.01061 0.01855 -0.00111 -0.05832 0.10653 8 1PZ -0.02982 0.00707 -0.00330 0.06530 0.05432 9 3 C 1S 0.34626 -0.03385 0.01323 -0.28444 -0.26442 10 1PX 0.11265 -0.15021 0.00474 0.10445 -0.05682 11 1PY -0.10650 0.12837 -0.00263 -0.14522 0.02905 12 1PZ 0.05525 -0.02184 0.00255 0.03446 0.02046 13 4 C 1S 0.42354 -0.27729 -0.01264 0.20308 0.03334 14 1PX -0.00801 -0.05699 -0.03890 0.13944 0.15932 15 1PY 0.07354 0.01487 0.02407 -0.15479 -0.19028 16 1PZ -0.07308 0.03247 0.01000 0.04054 0.07557 17 5 C 1S -0.24290 -0.18917 0.00601 0.15767 -0.27487 18 1PX 0.04676 0.13669 -0.01736 0.05832 0.03080 19 1PY -0.19271 -0.04260 -0.00072 0.18130 -0.11264 20 1PZ 0.00891 0.03084 -0.00893 0.03226 0.00229 21 6 H 1S -0.16525 0.03128 -0.00895 0.14769 0.04974 22 7 H 1S -0.03580 0.15353 -0.01118 -0.12405 0.15208 23 8 H 1S 0.13545 -0.01338 0.00580 -0.14715 -0.13436 24 9 O 1S 0.11919 0.07246 0.01016 -0.12488 0.24846 25 1PX 0.02037 0.03339 0.01889 0.00766 0.10075 26 1PY -0.05883 -0.03548 -0.01369 0.06971 -0.12393 27 1PZ 0.00210 0.00701 -0.00574 0.00676 0.02346 28 10 O 1S 0.04405 -0.10042 0.02991 -0.22722 0.25791 29 1PX -0.14971 -0.22728 0.02183 -0.01100 -0.17110 30 1PY -0.19266 -0.25452 0.02755 -0.04343 -0.03500 31 1PZ -0.04820 -0.07325 0.00583 0.00185 -0.05319 32 11 C 1S 0.26551 0.48673 -0.06198 0.32604 -0.21252 33 1PX -0.00209 -0.03346 0.00566 -0.04161 0.01121 34 1PY 0.04236 0.00094 0.00674 -0.11062 0.17137 35 1PZ -0.00032 -0.01057 0.00124 -0.01267 0.00520 36 12 H 1S 0.11932 0.23454 -0.03052 0.16759 -0.09872 37 13 H 1S 0.10839 0.21331 -0.02798 0.16775 -0.13657 38 14 H 1S 0.10646 0.20838 -0.02821 0.16719 -0.14198 39 15 H 1S 0.14521 -0.09729 0.01306 0.11114 0.05670 40 16 C 1S 0.10541 -0.13516 -0.16754 0.20888 0.23762 41 1PX -0.18198 0.15101 0.03504 -0.16669 -0.10922 42 1PY 0.08823 -0.04453 0.20505 0.05794 -0.01352 43 1PZ 0.04116 -0.04098 -0.00269 0.06900 0.06349 44 17 O 1S -0.15925 0.11413 -0.17390 -0.21049 -0.21230 45 1PX -0.02441 0.01153 -0.19311 -0.05861 -0.03858 46 1PY 0.00700 -0.05601 -0.36191 0.07142 0.16609 47 1PZ 0.00390 -0.00553 0.03581 0.02705 0.03094 48 18 O 1S -0.12918 0.12836 0.23362 -0.13434 -0.16173 49 1PX -0.03141 0.04023 0.00473 -0.07911 -0.09178 50 1PY 0.04014 -0.01762 0.07245 0.00268 -0.04725 51 1PZ 0.00440 -0.01033 0.00093 0.03224 0.04202 52 19 C 1S 0.00856 0.03851 0.63167 0.08919 0.08178 53 1PX -0.03848 0.03235 -0.00798 -0.07408 -0.11851 54 1PY -0.00217 -0.00475 -0.06117 -0.00528 -0.00783 55 1PZ 0.00868 -0.00995 0.00066 0.02454 0.03507 56 20 H 1S 0.01343 0.00821 0.28593 0.06224 0.07020 57 21 H 1S 0.02474 0.00395 0.27309 0.06640 0.08754 58 22 H 1S -0.00174 0.02525 0.30884 0.02801 0.01734 11 12 13 14 15 O O O O O Eigenvalues -- -0.74960 -0.70036 -0.68838 -0.65857 -0.63157 1 1 C 1S -0.18581 -0.15366 0.13984 -0.06238 -0.03623 2 1PX 0.02421 0.10125 -0.23495 0.21310 -0.14826 3 1PY -0.04686 0.16427 0.22594 -0.15351 -0.08783 4 1PZ -0.04913 -0.00414 0.03968 -0.05676 0.15133 5 2 C 1S 0.15348 0.19069 -0.06606 0.05708 0.02570 6 1PX 0.18111 -0.02879 -0.13446 -0.00707 0.18574 7 1PY 0.12588 0.19122 0.18806 -0.03967 0.14625 8 1PZ -0.08988 0.06595 -0.01236 -0.03482 0.02966 9 3 C 1S 0.07365 -0.20361 0.08236 -0.05630 0.01048 10 1PX -0.09898 -0.06251 0.26939 -0.02057 -0.04215 11 1PY 0.23351 -0.01387 0.05156 0.09659 0.14787 12 1PZ -0.15000 0.17914 -0.22464 -0.10894 0.01389 13 4 C 1S -0.23204 0.19949 -0.07575 -0.07681 -0.00382 14 1PX 0.15358 0.03840 0.24987 0.24674 0.03937 15 1PY -0.06094 -0.10440 0.09035 -0.07128 -0.03993 16 1PZ -0.07030 0.19747 -0.25529 -0.08279 0.13201 17 5 C 1S 0.14256 0.03343 -0.09373 0.12133 0.04551 18 1PX -0.12155 -0.17982 -0.13677 0.24745 -0.03702 19 1PY -0.09717 -0.23023 -0.05991 0.01748 0.06777 20 1PZ -0.06000 -0.05673 0.02991 0.00309 0.39417 21 6 H 1S -0.11723 -0.07521 0.25942 -0.19921 0.05592 22 7 H 1S 0.14876 0.20894 0.08273 0.00093 0.11957 23 8 H 1S 0.13148 -0.20119 0.23503 0.04525 0.02478 24 9 O 1S -0.15307 -0.11875 0.16491 -0.28132 -0.03299 25 1PX -0.15503 -0.19992 -0.04701 -0.10538 -0.08091 26 1PY 0.01349 -0.04451 -0.18930 0.33802 0.11112 27 1PZ -0.06696 -0.05121 0.04802 -0.08157 0.36371 28 10 O 1S -0.17512 -0.15441 -0.03645 0.03092 0.03642 29 1PX 0.26993 0.32436 0.05608 -0.19238 -0.23937 30 1PY 0.02934 -0.02155 0.06624 -0.20625 0.03690 31 1PZ 0.06715 0.09267 0.07168 -0.12593 0.40175 32 11 C 1S 0.06324 0.01656 0.01916 -0.05855 0.00528 33 1PX 0.05909 0.12988 0.00896 -0.02297 -0.19404 34 1PY -0.15739 -0.15466 -0.08308 0.23980 0.04083 35 1PZ 0.01015 0.03618 0.03076 -0.04435 0.30268 36 12 H 1S -0.01167 -0.08138 -0.00211 0.00027 0.10020 37 13 H 1S 0.07932 0.06492 0.01913 -0.07836 -0.22150 38 14 H 1S 0.08923 0.09107 0.05561 -0.13697 0.12825 39 15 H 1S -0.16285 0.18790 -0.24861 -0.12894 0.07183 40 16 C 1S 0.23155 -0.04975 0.05749 0.11700 0.01536 41 1PX 0.00351 -0.09422 -0.13443 -0.13604 0.02386 42 1PY -0.10764 0.13978 0.20393 0.21823 0.00542 43 1PZ -0.01701 0.12635 -0.05430 0.03899 0.13129 44 17 O 1S -0.20828 0.07705 0.07179 0.01772 -0.01165 45 1PX -0.00666 -0.07036 -0.09429 -0.14441 0.01277 46 1PY 0.27336 -0.22257 -0.21529 -0.22857 -0.01700 47 1PZ 0.00937 0.06869 -0.05328 0.02522 0.14389 48 18 O 1S -0.22426 0.12068 -0.07667 -0.09151 -0.00389 49 1PX -0.12297 0.04253 -0.14941 -0.18676 0.01497 50 1PY -0.13794 0.13881 0.11260 0.10485 -0.00005 51 1PZ 0.02155 0.05827 -0.02667 0.05051 0.10787 52 19 C 1S 0.16108 -0.10311 -0.05385 -0.04661 0.00282 53 1PX -0.17761 0.17115 0.16135 0.20940 0.05284 54 1PY -0.06325 0.07676 0.02702 0.04553 -0.00240 55 1PZ 0.04627 -0.00629 -0.08812 -0.05104 0.11307 56 20 H 1S 0.11692 -0.06867 -0.10137 -0.08183 0.06969 57 21 H 1S 0.12299 -0.11787 -0.07583 -0.11939 -0.07424 58 22 H 1S 0.07054 -0.06061 0.00452 -0.00104 -0.01266 16 17 18 19 20 O O O O O Eigenvalues -- -0.62432 -0.60222 -0.59741 -0.58789 -0.55473 1 1 C 1S -0.05179 0.07153 0.02950 -0.06570 0.08649 2 1PX -0.09704 -0.13476 -0.16503 -0.27673 -0.22645 3 1PY -0.19713 0.11633 0.06940 0.01625 -0.09901 4 1PZ -0.08821 0.02280 0.02311 0.10614 0.08199 5 2 C 1S 0.03936 -0.07786 -0.04622 0.01743 -0.04115 6 1PX 0.19976 -0.04425 -0.01070 0.12966 0.23159 7 1PY 0.06465 0.04768 0.17551 0.42817 -0.06841 8 1PZ -0.11488 0.00542 -0.03858 0.08476 -0.05513 9 3 C 1S -0.00972 0.07320 0.03634 -0.05689 0.03877 10 1PX -0.12972 0.13066 0.09680 0.09635 -0.17021 11 1PY 0.21019 0.02478 0.06695 0.00710 0.19801 12 1PZ -0.08074 -0.03279 -0.19034 0.15186 -0.02365 13 4 C 1S -0.02527 0.00561 0.01868 0.09011 -0.02138 14 1PX 0.11525 -0.00188 0.01221 -0.06272 -0.01131 15 1PY -0.15865 0.10945 -0.12666 0.07209 -0.11723 16 1PZ 0.14861 0.06152 -0.00413 0.08120 0.21998 17 5 C 1S 0.00392 -0.01218 0.04191 0.08303 -0.02216 18 1PX 0.01143 0.04382 0.07125 0.09089 -0.00605 19 1PY 0.22095 -0.07319 -0.05182 0.00124 0.11197 20 1PZ -0.14640 -0.06737 -0.00298 0.00179 0.09318 21 6 H 1S -0.04455 0.14848 0.12888 0.14056 0.14855 22 7 H 1S 0.06681 -0.00830 0.09725 0.31900 -0.06437 23 8 H 1S 0.05564 0.09747 0.17003 -0.07698 0.03941 24 9 O 1S 0.22845 -0.06265 -0.12223 -0.10856 0.07211 25 1PX 0.29121 -0.08994 -0.07840 -0.04376 0.11259 26 1PY -0.10013 0.03882 0.12947 0.22184 -0.10324 27 1PZ -0.04535 -0.08920 -0.06641 -0.04772 0.16359 28 10 O 1S 0.11586 -0.04856 -0.04965 0.02864 -0.09693 29 1PX -0.00627 0.02315 -0.03741 -0.08525 0.04943 30 1PY 0.36960 -0.15145 -0.17327 0.08187 -0.35310 31 1PZ -0.19741 -0.17107 -0.06893 -0.18462 -0.04499 32 11 C 1S 0.06665 -0.02388 -0.02377 0.00460 -0.01145 33 1PX -0.17102 0.11306 0.05077 -0.14656 0.42862 34 1PY -0.16606 0.10071 0.13760 0.06443 0.12453 35 1PZ -0.21671 -0.14569 -0.04771 -0.25342 -0.05326 36 12 H 1S 0.16043 -0.06772 -0.03452 0.13274 -0.29755 37 13 H 1S 0.14179 0.07039 -0.01035 0.07504 0.12368 38 14 H 1S -0.04958 -0.11287 -0.08123 -0.18387 -0.02299 39 15 H 1S 0.08094 0.00896 0.04436 0.07995 0.14564 40 16 C 1S 0.02830 -0.01432 -0.09535 -0.01794 0.02854 41 1PX -0.06283 0.17299 -0.17381 0.05340 0.05366 42 1PY 0.07551 -0.01798 -0.17321 -0.00468 0.05359 43 1PZ 0.17934 0.28565 0.01362 -0.12988 0.04523 44 17 O 1S -0.01348 0.04752 -0.10584 0.05559 -0.00372 45 1PX -0.10800 0.27507 -0.25767 0.14768 -0.05216 46 1PY -0.09104 -0.02287 0.21799 -0.00703 -0.07706 47 1PZ 0.17099 0.39397 0.06960 -0.24204 -0.11803 48 18 O 1S 0.04666 -0.07947 0.34313 -0.06687 -0.07994 49 1PX 0.01458 0.03206 0.37766 -0.05992 -0.10642 50 1PY 0.10033 -0.08937 0.19077 -0.08694 -0.05444 51 1PZ 0.13414 0.28970 -0.13205 -0.09642 0.10945 52 19 C 1S -0.06457 0.02662 -0.01428 0.02689 -0.01697 53 1PX 0.08769 0.09202 -0.15537 -0.04611 0.00118 54 1PY 0.13717 -0.15717 0.28246 -0.18042 0.02678 55 1PZ 0.06654 0.37967 0.06269 -0.17717 -0.23810 56 20 H 1S -0.00027 0.25520 0.04011 -0.09008 -0.16800 57 21 H 1S -0.05156 -0.18897 0.10843 0.04961 0.08142 58 22 H 1S -0.11095 0.03707 -0.22216 0.15683 0.03405 21 22 23 24 25 O O O O O Eigenvalues -- -0.54353 -0.53136 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0.00004 18 1PX -0.14726 -0.12787 0.01534 -0.00235 0.00846 19 1PY -0.12381 0.11355 0.03668 0.13517 -0.01533 20 1PZ 0.00077 -0.01601 -0.00417 0.00218 0.03475 21 6 H 1S 0.06066 0.06660 -0.12149 0.01406 0.00371 22 7 H 1S -0.10759 0.42972 0.16304 0.45390 -0.01612 23 8 H 1S -0.31791 0.13101 -0.21645 -0.34219 0.01371 24 9 O 1S 0.00078 0.05354 0.00412 0.02990 -0.00661 25 1PX 0.03780 -0.04214 -0.02234 -0.05210 0.00484 26 1PY 0.04370 0.06600 0.00171 0.01523 -0.01256 27 1PZ -0.00583 -0.02095 -0.00565 -0.01997 -0.00485 28 10 O 1S -0.03061 -0.01480 0.00487 0.00574 0.00039 29 1PX -0.05365 -0.03735 0.00697 0.01247 0.03340 30 1PY 0.02553 -0.03442 -0.00537 -0.02906 0.00906 31 1PZ -0.02244 -0.01514 0.00349 0.00068 -0.06991 32 11 C 1S 0.00509 0.01141 -0.00228 0.01059 -0.00344 33 1PX -0.02393 -0.06735 0.00902 -0.06637 -0.23334 34 1PY 0.02248 -0.01047 -0.00669 0.00182 0.02772 35 1PZ -0.01311 -0.02106 0.00825 0.00015 0.60485 36 12 H 1S -0.04086 -0.08421 0.01357 -0.07119 -0.13691 37 13 H 1S 0.00448 0.00502 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0.01315 -0.04852 0.02632 -0.03605 0.01346 58 22 H 1S -0.03810 0.08970 -0.13214 0.04282 -0.00236 51 52 53 54 55 V V V V V Eigenvalues -- 0.18224 0.18588 0.19118 0.19369 0.19674 1 1 C 1S 0.07538 0.14174 -0.38042 0.05716 0.08956 2 1PX -0.04726 -0.23108 0.22814 -0.02221 -0.06925 3 1PY 0.06070 0.02423 -0.25722 0.02555 0.04158 4 1PZ 0.02018 0.04451 -0.05886 0.00672 0.01198 5 2 C 1S -0.00675 0.16963 0.11031 -0.00499 -0.00013 6 1PX 0.03775 -0.00946 -0.22051 0.03124 0.03743 7 1PY -0.01694 0.10257 0.13263 0.01709 -0.00551 8 1PZ -0.01204 0.00259 0.05110 -0.01418 -0.00743 9 3 C 1S 0.08517 0.35199 0.25066 -0.01587 -0.01002 10 1PX 0.07910 0.26480 0.04457 -0.00361 0.01638 11 1PY -0.03744 -0.17119 -0.02997 -0.05251 -0.01208 12 1PZ -0.02886 -0.04355 0.01562 0.05829 -0.00435 13 4 C 1S -0.08350 -0.32960 -0.16302 -0.05790 -0.00195 14 1PX 0.00163 0.06461 0.08372 0.01302 -0.01170 15 1PY -0.03209 -0.15822 -0.08799 -0.00955 -0.00344 16 1PZ 0.04431 0.15286 0.02528 -0.00212 0.01587 17 5 C 1S 0.04785 -0.00165 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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 0.838345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827777 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.540693 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.424698 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840068 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 0.852909 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848949 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.796642 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.368664 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.414132 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.461896 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 4.188418 0.000000 0.000000 0.000000 20 H 0.000000 0.857547 0.000000 0.000000 21 H 0.000000 0.000000 0.839103 0.000000 22 H 0.000000 0.000000 0.000000 0.840152 Mulliken charges: 1 1 C -0.333666 2 C -0.013447 3 C -0.094492 4 C -0.294472 5 C 0.652942 6 H 0.200331 7 H 0.161655 8 H 0.172223 9 O -0.540693 10 O -0.424698 11 C -0.177202 12 H 0.159932 13 H 0.147091 14 H 0.151051 15 H 0.203358 16 C 0.631336 17 O -0.414132 18 O -0.461896 19 C -0.188418 20 H 0.142453 21 H 0.160897 22 H 0.159848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133335 2 C 0.148209 3 C 0.077731 4 C -0.091114 5 C 0.652942 9 O -0.540693 10 O -0.424698 11 C 0.280872 16 C 0.631336 17 O -0.414132 18 O -0.461896 19 C 0.274779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8301 Y= 0.2158 Z= 0.3820 Tot= 5.8466 N-N= 4.119446507817D+02 E-N=-7.393876544995D+02 KE=-3.933734808315D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192705 -0.979076 2 O -1.174861 -0.962672 3 O -1.133845 -0.916007 4 O -1.123437 -0.934342 5 O -1.080729 -1.050130 6 O -1.016871 -0.968351 7 O -0.962563 -0.902142 8 O -0.935629 -0.891039 9 O -0.882842 -0.838771 10 O -0.824644 -0.742348 11 O -0.749596 -0.664226 12 O -0.700360 -0.622119 13 O -0.688380 -0.632915 14 O -0.658573 -0.543489 15 O -0.631569 -0.520678 16 O -0.624320 -0.504602 17 O -0.602215 -0.514298 18 O -0.597414 -0.489858 19 O -0.587889 -0.527302 20 O -0.554731 -0.480034 21 O -0.543532 -0.477358 22 O -0.531363 -0.455429 23 O -0.524689 -0.460821 24 O -0.516249 -0.462854 25 O -0.498376 -0.436118 26 O -0.491960 -0.418784 27 O -0.477168 -0.383502 28 O -0.443275 -0.415610 29 O -0.432005 -0.287088 30 O -0.422078 -0.280141 31 O -0.406712 -0.273626 32 O -0.399934 -0.352092 33 O -0.390222 -0.280852 34 V -0.038177 -0.288366 35 V -0.002199 -0.259266 36 V 0.027939 -0.207042 37 V 0.036673 -0.197326 38 V 0.042117 -0.208868 39 V 0.051289 -0.185374 40 V 0.090596 -0.202188 41 V 0.098752 -0.175603 42 V 0.116645 -0.110286 43 V 0.128074 -0.187788 44 V 0.145861 -0.099852 45 V 0.150515 -0.101573 46 V 0.161737 -0.200595 47 V 0.168190 -0.211239 48 V 0.173888 -0.132934 49 V 0.179125 -0.201702 50 V 0.180250 -0.246170 51 V 0.182241 -0.232791 52 V 0.185883 -0.219371 53 V 0.191183 -0.249955 54 V 0.193694 -0.248363 55 V 0.196741 -0.261453 56 V 0.198692 -0.232363 57 V 0.205500 -0.250247 58 V 0.213208 -0.267949 Total kinetic energy from orbitals=-3.933734808315D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H10O4|JHT114|06-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1304134381,2.0924524224,-1.562 4470767|C,1.1147783356,1.7394766694,-1.9033446289|C,2.3596269341,2.170 1572361,-1.2552644507|C,2.6944531107,3.4495587899,-1.0680130539|C,-0.4 786472319,3.0195151353,-0.4680572254|H,-1.0027893613,1.6793459624,-2.0 850207033|H,1.2724694459,1.0361882884,-2.7359654031|H,3.0235187021,1.3 490665158,-0.9507125083|O,0.1225496793,3.9716280637,-0.0182114508|O,-1 .7163098955,2.6599199159,0.0188838627|C,-2.2492486295,3.4591872891,1.1 091079823|H,-3.2706799306,3.0749911176,1.2069064322|H,-1.6564192238,3. 2767656203,2.0103911825|H,-2.234138839,4.5202909477,0.8398634484|H,2.0 441414569,4.2798351226,-1.3674850904|C,3.9812623991,3.8318001982,-0.43 24426564|O,3.9542614334,4.7572761538,0.5909548615|O,5.0786454265,3.414 5767501,-0.7196214269|C,2.6918498604,5.3145180335,1.0318735461|H,2.346 6262233,6.0491554677,0.2988700495|H,1.9400354095,4.5316234013,1.191326 6461|H,2.9679732729,5.7975368987,1.9773193836||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.2185842|RMSD=4.416e-009|RMSF=4.781e-006|Dipole=-2.26 57368,-0.3913931,-0.0651983|PG=C01 [X(C8H10O4)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:45:56 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\4Pi_pdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1304134381,2.0924524224,-1.5624470767 C,0,1.1147783356,1.7394766694,-1.9033446289 C,0,2.3596269341,2.1701572361,-1.2552644507 C,0,2.6944531107,3.4495587899,-1.0680130539 C,0,-0.4786472319,3.0195151353,-0.4680572254 H,0,-1.0027893613,1.6793459624,-2.0850207033 H,0,1.2724694459,1.0361882884,-2.7359654031 H,0,3.0235187021,1.3490665158,-0.9507125083 O,0,0.1225496793,3.9716280637,-0.0182114508 O,0,-1.7163098955,2.6599199159,0.0188838627 C,0,-2.2492486295,3.4591872891,1.1091079823 H,0,-3.2706799306,3.0749911176,1.2069064322 H,0,-1.6564192238,3.2767656203,2.0103911825 H,0,-2.234138839,4.5202909477,0.8398634484 H,0,2.0441414569,4.2798351226,-1.3674850904 C,0,3.9812623991,3.8318001982,-0.4324426564 O,0,3.9542614334,4.7572761538,0.5909548615 O,0,5.0786454265,3.4145767501,-0.7196214269 C,0,2.6918498604,5.3145180335,1.0318735461 H,0,2.3466262233,6.0491554677,0.2988700495 H,0,1.9400354095,4.5316234013,1.1913266461 H,0,2.9679732729,5.7975368987,1.9773193836 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4759 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.468 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.1012 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3357 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.099 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.4852 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.2126 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3778 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4531 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.3801 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2086 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4487 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.0313 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.2594 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 113.6968 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.8056 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.6186 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 113.5599 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.7428 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.5455 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 121.6943 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 122.5763 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 121.5805 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 115.8431 calculate D2E/DX2 analytically ! ! A13 A(1,5,9) 130.6398 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 108.0636 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 121.2792 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 116.813 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 102.4747 calculate D2E/DX2 analytically ! ! A18 A(10,11,13) 109.1245 calculate D2E/DX2 analytically ! ! A19 A(10,11,14) 110.0921 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 111.9093 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 112.0035 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 110.8979 calculate D2E/DX2 analytically ! ! A23 A(4,16,17) 118.227 calculate D2E/DX2 analytically ! ! A24 A(4,16,18) 126.5933 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 115.1796 calculate D2E/DX2 analytically ! ! A26 A(16,17,19) 120.0468 calculate D2E/DX2 analytically ! ! A27 A(17,19,20) 109.2359 calculate D2E/DX2 analytically ! ! A28 A(17,19,21) 111.5259 calculate D2E/DX2 analytically ! ! A29 A(17,19,22) 102.2593 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.1272 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.1807 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.1887 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.3631 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 179.8146 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -177.2704 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 1.181 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,9) 30.827 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -150.7097 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,9) -150.4486 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,10) 28.0146 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -54.3669 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 127.1299 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 127.1017 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -51.4015 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) 1.5072 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -178.646 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,15) 179.907 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -0.2462 calculate D2E/DX2 analytically ! ! D17 D(3,4,16,17) -131.1293 calculate D2E/DX2 analytically ! ! D18 D(3,4,16,18) 49.02 calculate D2E/DX2 analytically ! ! D19 D(15,4,16,17) 48.7272 calculate D2E/DX2 analytically ! ! D20 D(15,4,16,18) -131.1235 calculate D2E/DX2 analytically ! ! D21 D(1,5,10,11) -179.7728 calculate D2E/DX2 analytically ! ! D22 D(9,5,10,11) -1.1372 calculate D2E/DX2 analytically ! ! D23 D(5,10,11,12) 172.0678 calculate D2E/DX2 analytically ! ! D24 D(5,10,11,13) -69.1685 calculate D2E/DX2 analytically ! ! D25 D(5,10,11,14) 52.7592 calculate D2E/DX2 analytically ! ! D26 D(4,16,17,19) 0.8846 calculate D2E/DX2 analytically ! ! D27 D(18,16,17,19) -179.2479 calculate D2E/DX2 analytically ! ! D28 D(16,17,19,20) -75.4489 calculate D2E/DX2 analytically ! ! D29 D(16,17,19,21) 47.7817 calculate D2E/DX2 analytically ! ! D30 D(16,17,19,22) 166.6838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130413 2.092452 -1.562447 2 6 0 1.114778 1.739477 -1.903345 3 6 0 2.359627 2.170157 -1.255264 4 6 0 2.694453 3.449559 -1.068013 5 6 0 -0.478647 3.019515 -0.468057 6 1 0 -1.002789 1.679346 -2.085021 7 1 0 1.272469 1.036188 -2.735965 8 1 0 3.023519 1.349067 -0.950713 9 8 0 0.122550 3.971628 -0.018211 10 8 0 -1.716310 2.659920 0.018884 11 6 0 -2.249249 3.459187 1.109108 12 1 0 -3.270680 3.074991 1.206906 13 1 0 -1.656419 3.276766 2.010391 14 1 0 -2.234139 4.520291 0.839863 15 1 0 2.044141 4.279835 -1.367485 16 6 0 3.981262 3.831800 -0.432443 17 8 0 3.954261 4.757276 0.590955 18 8 0 5.078645 3.414577 -0.719621 19 6 0 2.691850 5.314518 1.031874 20 1 0 2.346626 6.049155 0.298870 21 1 0 1.940035 4.531623 1.191327 22 1 0 2.967973 5.797537 1.977319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338397 0.000000 3 C 2.510120 1.468040 0.000000 4 C 3.172708 2.473365 1.335680 0.000000 5 C 1.475941 2.497509 3.065437 3.257829 0.000000 6 H 1.097625 2.126197 3.497890 4.223454 2.164567 7 H 2.112089 1.101244 2.158766 3.260132 3.484739 8 H 3.297595 2.168690 1.098951 2.129345 3.910054 9 O 2.445395 3.085570 3.127317 2.826540 1.212567 10 O 2.310345 3.543619 4.298440 4.610825 1.377762 11 C 3.673504 4.832075 5.337939 5.401864 2.411595 12 H 4.300695 5.539811 6.211390 6.395183 3.256383 13 H 4.061584 5.035883 5.293176 5.332590 2.756090 14 H 4.011378 5.145227 5.569145 5.392354 2.654192 15 H 3.090525 2.757586 2.136086 1.096334 2.960040 16 C 4.605227 3.841627 2.463289 1.485239 4.533417 17 O 5.331322 4.836456 3.555920 2.459556 4.877704 18 O 5.439914 4.463116 3.037854 2.409766 5.576994 19 C 5.007732 4.887083 3.902355 2.808488 4.191525 20 H 5.025508 4.994049 4.178771 2.957576 4.212964 21 H 4.221325 4.249014 3.426133 2.616224 3.300008 22 H 5.988121 5.912845 4.896689 3.855109 5.057318 6 7 8 9 10 6 H 0.000000 7 H 2.452383 0.000000 8 H 4.196057 2.520158 0.000000 9 O 3.285216 4.162368 4.020324 0.000000 10 O 2.428384 4.377042 5.012427 2.259062 0.000000 11 C 3.863153 5.749610 6.041320 2.675607 1.453080 12 H 4.234139 6.351627 6.873941 3.717375 1.999937 13 H 4.444252 6.010530 5.863956 2.786179 2.085710 14 H 4.259359 6.100969 6.395763 2.567354 2.098365 15 H 4.069544 3.604089 3.118058 2.368131 4.322862 16 C 5.674931 4.523187 2.711059 3.883401 5.834323 17 O 6.419256 5.666295 3.854726 3.958578 6.073018 18 O 6.469868 4.920300 2.922889 5.036384 6.876505 19 C 6.048129 5.874977 4.445836 3.083397 5.244513 20 H 5.999730 5.957674 4.910242 3.059931 5.298373 21 H 5.246919 5.299748 3.986344 2.253848 4.271622 22 H 7.016342 6.910877 5.325913 3.925878 5.968469 11 12 13 14 15 11 C 0.000000 12 H 1.095670 0.000000 13 H 1.094091 1.814425 0.000000 14 H 1.094834 1.816048 1.802845 0.000000 15 H 5.023960 6.027144 5.109828 4.820154 0.000000 16 C 6.429190 7.473346 6.169194 6.381535 2.197152 17 O 6.359014 7.443739 5.973814 6.197936 2.777048 18 O 7.552766 8.575434 7.268635 7.558532 3.221275 19 C 5.278510 6.371646 4.900753 4.993298 2.692028 20 H 5.337273 6.420616 5.161378 4.859373 2.449231 21 H 4.325157 5.410506 3.896155 4.188960 2.573277 22 H 5.782826 6.850298 5.266914 5.476051 3.787427 16 17 18 19 20 16 C 0.000000 17 O 1.380064 0.000000 18 O 1.208634 2.187394 0.000000 19 C 2.450563 1.448658 3.517713 0.000000 20 H 2.850179 2.082968 3.929664 1.093694 0.000000 21 H 2.700553 2.113876 3.840623 1.097075 1.806848 22 H 3.270754 1.994220 4.172161 1.097005 1.807367 21 22 21 H 0.000000 22 H 1.810242 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677819 1.629853 0.255394 2 6 0 -0.508212 2.247785 0.051720 3 6 0 0.765844 1.619274 -0.318277 4 6 0 1.328333 0.621807 0.369258 5 6 0 -1.892111 0.172086 0.169399 6 1 0 -2.588723 2.196717 0.487128 7 1 0 -0.449993 3.344245 0.136133 8 1 0 1.248107 2.052844 -1.205483 9 8 0 -1.141912 -0.751546 0.402687 10 8 0 -3.195738 -0.045869 -0.219548 11 6 0 -3.615229 -1.430000 -0.359728 12 1 0 -4.694241 -1.334758 -0.524513 13 1 0 -3.108039 -1.872674 -1.222186 14 1 0 -3.387554 -1.986508 0.555218 15 1 0 0.860906 0.179618 1.256911 16 6 0 2.634925 0.040570 -0.031885 17 8 0 2.738566 -1.332693 -0.121240 18 8 0 3.645007 0.650588 -0.293437 19 6 0 1.586342 -2.166506 0.153979 20 1 0 1.419194 -2.205026 1.234138 21 1 0 0.693565 -1.805680 -0.371690 22 1 0 1.906958 -3.141825 -0.232514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804706 0.5201165 0.4025288 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.170619099797 3.079976132038 0.482625456967 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 -0.960380832382 4.247698899662 0.097737509947 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 1.447234754878 3.059984872429 -0.601457287800 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 2.510185440268 1.175044769177 0.697796020748 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 -3.575571268316 0.325195381309 0.320117885057 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 -4.891977217849 4.151192760731 0.920539037184 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 -0.850363884950 6.319707108498 0.257254555945 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 2.358580870817 3.879313399337 -2.278032102671 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 -2.157901135739 -1.420216651500 0.760968292531 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 -6.039070226748 -0.086680528365 -0.414886029148 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 -6.831792586625 -2.702308656401 -0.679786560541 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 -8.870830400042 -2.522326462390 -0.991186723086 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 -5.873342279994 -3.538840156194 -2.309596504684 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 -6.401549388488 -3.753956482423 1.049209397748 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 1.626876127974 0.339429523805 2.375217979752 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 4.979287474504 0.076665986094 -0.060254794848 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 5.175139668026 -2.518425268450 -0.229110582453 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 6.888065846132 1.229432573039 -0.554515440234 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 2.997751138502 -4.094103440502 0.290978535300 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 2.681887889988 -4.166894427590 2.332183321712 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 1.310647125573 -3.412240332899 -0.702391744051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 3.603627817412 -5.937189591502 -0.439387732403 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 411.9446507817 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\4Pi_pdt.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) = -0.218584225751 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9944 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=2.21D-01 Max=3.01D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.18D-02 Max=3.48D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=9.99D-03 Max=8.77D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.90D-03 Max=9.97D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.36D-04 Max=2.17D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=6.72D-05 Max=6.37D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=1.22D-05 Max=8.98D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.87D-06 Max=1.41D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.96D-07 Max=1.94D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=4.02D-08 Max=2.81D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.97D-09 Max=2.39D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.72 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 -- -1.19271 -1.17486 -1.13385 -1.12344 -1.08073 Alpha occ. eigenvalues -- -1.01687 -0.96256 -0.93563 -0.88284 -0.82464 Alpha occ. eigenvalues -- -0.74960 -0.70036 -0.68838 -0.65857 -0.63157 Alpha occ. eigenvalues -- -0.62432 -0.60222 -0.59741 -0.58789 -0.55473 Alpha occ. eigenvalues -- -0.54353 -0.53136 -0.52469 -0.51625 -0.49838 Alpha occ. eigenvalues -- -0.49196 -0.47717 -0.44327 -0.43201 -0.42208 Alpha occ. eigenvalues -- -0.40671 -0.39993 -0.39022 Alpha virt. eigenvalues -- -0.03818 -0.00220 0.02794 0.03667 0.04212 Alpha virt. eigenvalues -- 0.05129 0.09060 0.09875 0.11665 0.12807 Alpha virt. eigenvalues -- 0.14586 0.15051 0.16174 0.16819 0.17389 Alpha virt. eigenvalues -- 0.17913 0.18025 0.18224 0.18588 0.19118 Alpha virt. eigenvalues -- 0.19369 0.19674 0.19869 0.20550 0.21321 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19271 -1.17486 -1.13385 -1.12344 -1.08073 1 1 C 1S 0.11421 -0.00097 0.00749 0.00878 0.42005 2 1PX 0.01112 0.00226 -0.06555 -0.00308 0.12959 3 1PY -0.09532 -0.00016 -0.01936 -0.00131 0.02604 4 1PZ -0.00326 -0.00009 -0.00855 -0.00156 -0.03065 5 2 C 1S 0.04935 0.00567 -0.05498 0.00687 0.50520 6 1PX -0.01403 0.00850 -0.00928 0.00281 -0.01514 7 1PY -0.03493 -0.00414 0.01665 -0.00512 -0.10419 8 1PZ 0.00253 -0.00086 -0.00281 -0.00020 -0.00207 9 3 C 1S 0.03455 0.05898 -0.05857 0.02951 0.44253 10 1PX -0.01506 0.03588 0.01037 0.00749 -0.07529 11 1PY -0.00819 -0.02566 0.01013 -0.02509 -0.02185 12 1PZ 0.00865 0.00771 -0.01253 0.00765 0.07350 13 4 C 1S 0.02662 0.12876 -0.05639 0.11298 0.30038 14 1PX -0.01388 0.09042 0.01323 0.02612 -0.07701 15 1PY 0.00435 -0.00690 -0.00151 -0.06301 0.10245 16 1PZ -0.00244 -0.03806 0.00584 -0.00902 -0.05845 17 5 C 1S 0.50260 -0.00281 0.06183 0.00169 0.11797 18 1PX 0.11013 0.00251 -0.34447 -0.04437 -0.02478 19 1PY -0.23986 0.00090 0.06477 0.01700 0.19849 20 1PZ 0.03464 0.00050 -0.10159 -0.01482 -0.01934 21 6 H 1S 0.02866 -0.00104 0.02438 0.00502 0.14190 22 7 H 1S 0.00848 0.00175 -0.01652 0.00137 0.17800 23 8 H 1S 0.00864 0.03012 -0.01769 0.00773 0.15175 24 9 O 1S 0.63657 -0.00069 -0.34979 -0.05420 -0.17803 25 1PX -0.21955 0.00166 0.00403 0.01435 0.04016 26 1PY 0.24515 -0.00018 -0.10442 -0.01873 0.01712 27 1PZ -0.06856 0.00045 0.00397 0.00058 0.00647 28 10 O 1S 0.27590 -0.00603 0.74899 0.09625 0.02429 29 1PX 0.14681 -0.00173 0.11253 0.01173 0.05043 30 1PY -0.07098 0.00081 -0.11230 -0.01353 0.07464 31 1PZ 0.04366 -0.00056 0.03263 0.00303 0.01305 32 11 C 1S 0.10631 -0.00179 0.24199 0.03112 -0.06686 33 1PX 0.05583 -0.00070 0.06427 0.00743 -0.00365 34 1PY 0.05760 -0.00118 0.15642 0.02012 -0.00959 35 1PZ 0.01782 -0.00023 0.02086 0.00228 -0.00198 36 12 H 1S 0.02558 -0.00053 0.08364 0.01113 -0.02725 37 13 H 1S 0.04652 -0.00068 0.08690 0.01119 -0.02728 38 14 H 1S 0.05240 -0.00072 0.08697 0.01085 -0.02868 39 15 H 1S 0.01875 0.03128 -0.03099 0.05873 0.11055 40 16 C 1S 0.00498 0.49642 -0.02329 0.18418 0.02813 41 1PX -0.00611 0.25753 0.03094 -0.12932 -0.09759 42 1PY -0.00020 0.13140 0.03125 -0.28798 0.05883 43 1PZ 0.00104 -0.07038 -0.00616 0.02442 0.01793 44 17 O 1S 0.00471 0.13864 -0.08427 0.75672 -0.10306 45 1PX -0.00279 0.02101 0.02694 -0.19472 -0.00453 46 1PY 0.00074 0.14936 -0.00771 0.08291 -0.01046 47 1PZ 0.00062 0.00009 -0.00746 0.05759 -0.00163 48 18 O 1S -0.00297 0.68448 0.03981 -0.21374 -0.06617 49 1PX -0.00055 -0.28838 -0.00582 0.03165 -0.00700 50 1PY 0.00051 -0.17729 -0.00178 -0.02263 0.02780 51 1PZ -0.00002 0.07330 0.00203 -0.00989 -0.00157 52 19 C 1S 0.00349 -0.01202 -0.04112 0.29459 -0.00808 53 1PX 0.00081 0.00183 -0.01272 0.12971 -0.01959 54 1PY 0.00168 0.02210 -0.01754 0.13497 -0.00568 55 1PZ -0.00056 0.00037 0.00330 -0.02838 0.00468 56 20 H 1S 0.00155 -0.00175 -0.01678 0.11119 0.00126 57 21 H 1S 0.00458 0.00175 -0.02120 0.11380 0.00437 58 22 H 1S 0.00113 -0.01102 -0.01347 0.09827 -0.00452 6 7 8 9 10 O O O O O Eigenvalues -- -1.01687 -0.96256 -0.93563 -0.88284 -0.82464 1 1 C 1S -0.38378 0.12318 -0.02464 0.29452 0.05834 2 1PX 0.02347 0.15713 -0.01198 -0.09571 0.12213 3 1PY 0.04541 0.16645 -0.01239 -0.08971 0.27538 4 1PZ 0.01129 -0.01020 -0.00048 0.02537 0.00145 5 2 C 1S -0.10175 0.33125 -0.02433 -0.20093 0.21621 6 1PX 0.20506 -0.06414 0.01712 -0.23065 -0.18392 7 1PY 0.01061 0.01855 -0.00111 -0.05832 0.10653 8 1PZ -0.02982 0.00707 -0.00330 0.06530 0.05432 9 3 C 1S 0.34626 -0.03385 0.01323 -0.28444 -0.26442 10 1PX 0.11265 -0.15021 0.00474 0.10445 -0.05682 11 1PY -0.10650 0.12837 -0.00263 -0.14522 0.02905 12 1PZ 0.05525 -0.02184 0.00255 0.03446 0.02046 13 4 C 1S 0.42354 -0.27729 -0.01264 0.20308 0.03334 14 1PX -0.00801 -0.05699 -0.03890 0.13944 0.15932 15 1PY 0.07354 0.01487 0.02407 -0.15479 -0.19028 16 1PZ -0.07308 0.03247 0.01000 0.04054 0.07557 17 5 C 1S -0.24290 -0.18917 0.00601 0.15767 -0.27487 18 1PX 0.04676 0.13669 -0.01736 0.05832 0.03080 19 1PY -0.19271 -0.04260 -0.00072 0.18130 -0.11264 20 1PZ 0.00891 0.03084 -0.00893 0.03226 0.00229 21 6 H 1S -0.16525 0.03128 -0.00895 0.14769 0.04974 22 7 H 1S -0.03580 0.15353 -0.01118 -0.12405 0.15208 23 8 H 1S 0.13545 -0.01338 0.00580 -0.14715 -0.13436 24 9 O 1S 0.11919 0.07246 0.01016 -0.12488 0.24846 25 1PX 0.02037 0.03339 0.01889 0.00766 0.10075 26 1PY -0.05883 -0.03548 -0.01369 0.06971 -0.12393 27 1PZ 0.00210 0.00701 -0.00574 0.00676 0.02346 28 10 O 1S 0.04405 -0.10042 0.02991 -0.22722 0.25791 29 1PX -0.14971 -0.22728 0.02183 -0.01100 -0.17110 30 1PY -0.19266 -0.25452 0.02755 -0.04343 -0.03500 31 1PZ -0.04820 -0.07325 0.00583 0.00185 -0.05319 32 11 C 1S 0.26551 0.48673 -0.06198 0.32604 -0.21252 33 1PX -0.00209 -0.03346 0.00566 -0.04161 0.01121 34 1PY 0.04236 0.00094 0.00674 -0.11062 0.17137 35 1PZ -0.00032 -0.01057 0.00124 -0.01267 0.00520 36 12 H 1S 0.11932 0.23454 -0.03052 0.16759 -0.09872 37 13 H 1S 0.10839 0.21331 -0.02798 0.16775 -0.13657 38 14 H 1S 0.10646 0.20838 -0.02821 0.16719 -0.14198 39 15 H 1S 0.14521 -0.09729 0.01306 0.11114 0.05670 40 16 C 1S 0.10541 -0.13516 -0.16754 0.20888 0.23762 41 1PX -0.18198 0.15101 0.03504 -0.16669 -0.10922 42 1PY 0.08823 -0.04453 0.20505 0.05794 -0.01352 43 1PZ 0.04116 -0.04098 -0.00269 0.06900 0.06349 44 17 O 1S -0.15925 0.11413 -0.17390 -0.21049 -0.21230 45 1PX -0.02441 0.01153 -0.19311 -0.05861 -0.03858 46 1PY 0.00700 -0.05601 -0.36191 0.07142 0.16609 47 1PZ 0.00390 -0.00553 0.03581 0.02705 0.03094 48 18 O 1S -0.12918 0.12836 0.23362 -0.13434 -0.16173 49 1PX -0.03141 0.04023 0.00473 -0.07911 -0.09178 50 1PY 0.04014 -0.01762 0.07245 0.00268 -0.04725 51 1PZ 0.00440 -0.01033 0.00093 0.03224 0.04202 52 19 C 1S 0.00856 0.03851 0.63167 0.08919 0.08178 53 1PX -0.03848 0.03235 -0.00798 -0.07408 -0.11851 54 1PY -0.00217 -0.00475 -0.06117 -0.00528 -0.00783 55 1PZ 0.00868 -0.00995 0.00066 0.02454 0.03507 56 20 H 1S 0.01343 0.00821 0.28593 0.06224 0.07020 57 21 H 1S 0.02474 0.00395 0.27309 0.06640 0.08754 58 22 H 1S -0.00174 0.02525 0.30884 0.02801 0.01734 11 12 13 14 15 O O O O O Eigenvalues -- -0.74960 -0.70036 -0.68838 -0.65857 -0.63157 1 1 C 1S -0.18581 -0.15366 0.13984 -0.06238 -0.03623 2 1PX 0.02421 0.10125 -0.23495 0.21310 -0.14826 3 1PY -0.04686 0.16427 0.22594 -0.15351 -0.08783 4 1PZ -0.04913 -0.00414 0.03968 -0.05676 0.15133 5 2 C 1S 0.15348 0.19069 -0.06606 0.05708 0.02570 6 1PX 0.18111 -0.02879 -0.13446 -0.00707 0.18574 7 1PY 0.12588 0.19122 0.18806 -0.03967 0.14625 8 1PZ -0.08988 0.06595 -0.01236 -0.03482 0.02966 9 3 C 1S 0.07365 -0.20361 0.08236 -0.05630 0.01048 10 1PX -0.09898 -0.06251 0.26939 -0.02057 -0.04215 11 1PY 0.23351 -0.01387 0.05156 0.09659 0.14787 12 1PZ -0.15000 0.17914 -0.22464 -0.10894 0.01389 13 4 C 1S -0.23204 0.19949 -0.07575 -0.07681 -0.00382 14 1PX 0.15358 0.03840 0.24987 0.24674 0.03937 15 1PY -0.06094 -0.10440 0.09035 -0.07128 -0.03993 16 1PZ -0.07030 0.19747 -0.25529 -0.08279 0.13201 17 5 C 1S 0.14256 0.03343 -0.09373 0.12133 0.04551 18 1PX -0.12155 -0.17982 -0.13677 0.24745 -0.03702 19 1PY -0.09717 -0.23023 -0.05991 0.01748 0.06777 20 1PZ -0.06000 -0.05673 0.02991 0.00309 0.39417 21 6 H 1S -0.11723 -0.07521 0.25942 -0.19921 0.05592 22 7 H 1S 0.14876 0.20894 0.08273 0.00093 0.11957 23 8 H 1S 0.13148 -0.20119 0.23503 0.04525 0.02478 24 9 O 1S -0.15307 -0.11875 0.16491 -0.28132 -0.03299 25 1PX -0.15503 -0.19992 -0.04701 -0.10538 -0.08091 26 1PY 0.01349 -0.04451 -0.18930 0.33802 0.11112 27 1PZ -0.06696 -0.05121 0.04802 -0.08157 0.36371 28 10 O 1S -0.17512 -0.15441 -0.03645 0.03092 0.03642 29 1PX 0.26993 0.32436 0.05608 -0.19238 -0.23937 30 1PY 0.02934 -0.02155 0.06624 -0.20625 0.03690 31 1PZ 0.06715 0.09267 0.07168 -0.12593 0.40175 32 11 C 1S 0.06324 0.01656 0.01916 -0.05855 0.00528 33 1PX 0.05909 0.12988 0.00896 -0.02297 -0.19404 34 1PY -0.15739 -0.15466 -0.08308 0.23980 0.04083 35 1PZ 0.01015 0.03618 0.03076 -0.04435 0.30268 36 12 H 1S -0.01167 -0.08138 -0.00211 0.00027 0.10020 37 13 H 1S 0.07932 0.06492 0.01913 -0.07836 -0.22150 38 14 H 1S 0.08923 0.09107 0.05561 -0.13697 0.12825 39 15 H 1S -0.16285 0.18790 -0.24861 -0.12894 0.07183 40 16 C 1S 0.23155 -0.04975 0.05749 0.11700 0.01536 41 1PX 0.00351 -0.09422 -0.13443 -0.13604 0.02386 42 1PY -0.10764 0.13978 0.20393 0.21823 0.00542 43 1PZ -0.01701 0.12635 -0.05430 0.03899 0.13129 44 17 O 1S -0.20828 0.07705 0.07179 0.01772 -0.01165 45 1PX -0.00666 -0.07036 -0.09429 -0.14441 0.01277 46 1PY 0.27336 -0.22257 -0.21529 -0.22857 -0.01700 47 1PZ 0.00937 0.06869 -0.05328 0.02522 0.14389 48 18 O 1S -0.22426 0.12068 -0.07667 -0.09151 -0.00389 49 1PX -0.12297 0.04253 -0.14941 -0.18676 0.01497 50 1PY -0.13794 0.13881 0.11260 0.10485 -0.00005 51 1PZ 0.02155 0.05827 -0.02667 0.05051 0.10787 52 19 C 1S 0.16108 -0.10311 -0.05385 -0.04661 0.00282 53 1PX -0.17761 0.17115 0.16135 0.20940 0.05284 54 1PY -0.06325 0.07676 0.02702 0.04553 -0.00240 55 1PZ 0.04627 -0.00629 -0.08812 -0.05104 0.11307 56 20 H 1S 0.11692 -0.06867 -0.10137 -0.08183 0.06969 57 21 H 1S 0.12299 -0.11787 -0.07583 -0.11939 -0.07424 58 22 H 1S 0.07054 -0.06061 0.00452 -0.00104 -0.01266 16 17 18 19 20 O O O O O Eigenvalues -- -0.62432 -0.60222 -0.59741 -0.58789 -0.55473 1 1 C 1S -0.05179 0.07153 0.02950 -0.06570 0.08649 2 1PX -0.09704 -0.13476 -0.16503 -0.27673 -0.22645 3 1PY -0.19713 0.11633 0.06940 0.01625 -0.09901 4 1PZ -0.08821 0.02280 0.02311 0.10614 0.08199 5 2 C 1S 0.03936 -0.07786 -0.04622 0.01743 -0.04115 6 1PX 0.19976 -0.04425 -0.01070 0.12966 0.23159 7 1PY 0.06465 0.04768 0.17551 0.42817 -0.06841 8 1PZ -0.11488 0.00542 -0.03858 0.08476 -0.05513 9 3 C 1S -0.00972 0.07320 0.03634 -0.05689 0.03877 10 1PX -0.12972 0.13066 0.09680 0.09635 -0.17021 11 1PY 0.21019 0.02478 0.06695 0.00710 0.19801 12 1PZ -0.08074 -0.03279 -0.19034 0.15186 -0.02365 13 4 C 1S -0.02527 0.00561 0.01868 0.09011 -0.02138 14 1PX 0.11525 -0.00188 0.01221 -0.06272 -0.01131 15 1PY -0.15865 0.10945 -0.12666 0.07209 -0.11723 16 1PZ 0.14861 0.06152 -0.00413 0.08120 0.21998 17 5 C 1S 0.00392 -0.01218 0.04191 0.08303 -0.02216 18 1PX 0.01143 0.04382 0.07125 0.09089 -0.00605 19 1PY 0.22095 -0.07319 -0.05182 0.00124 0.11197 20 1PZ -0.14640 -0.06737 -0.00298 0.00179 0.09318 21 6 H 1S -0.04455 0.14848 0.12888 0.14056 0.14855 22 7 H 1S 0.06681 -0.00830 0.09725 0.31900 -0.06437 23 8 H 1S 0.05564 0.09747 0.17003 -0.07698 0.03941 24 9 O 1S 0.22845 -0.06265 -0.12223 -0.10856 0.07211 25 1PX 0.29121 -0.08994 -0.07840 -0.04376 0.11259 26 1PY -0.10013 0.03882 0.12947 0.22184 -0.10324 27 1PZ -0.04535 -0.08920 -0.06641 -0.04772 0.16359 28 10 O 1S 0.11586 -0.04856 -0.04965 0.02864 -0.09693 29 1PX -0.00627 0.02315 -0.03741 -0.08525 0.04943 30 1PY 0.36960 -0.15145 -0.17327 0.08187 -0.35310 31 1PZ -0.19741 -0.17107 -0.06893 -0.18462 -0.04499 32 11 C 1S 0.06665 -0.02388 -0.02377 0.00460 -0.01145 33 1PX -0.17102 0.11306 0.05077 -0.14656 0.42862 34 1PY -0.16606 0.10071 0.13760 0.06443 0.12453 35 1PZ -0.21671 -0.14569 -0.04771 -0.25342 -0.05326 36 12 H 1S 0.16043 -0.06772 -0.03452 0.13274 -0.29755 37 13 H 1S 0.14179 0.07039 -0.01035 0.07504 0.12368 38 14 H 1S -0.04958 -0.11287 -0.08123 -0.18387 -0.02299 39 15 H 1S 0.08094 0.00896 0.04436 0.07995 0.14564 40 16 C 1S 0.02830 -0.01432 -0.09535 -0.01794 0.02854 41 1PX -0.06283 0.17299 -0.17381 0.05340 0.05366 42 1PY 0.07551 -0.01798 -0.17321 -0.00468 0.05359 43 1PZ 0.17934 0.28565 0.01362 -0.12988 0.04523 44 17 O 1S -0.01348 0.04752 -0.10584 0.05559 -0.00372 45 1PX -0.10800 0.27507 -0.25767 0.14768 -0.05216 46 1PY -0.09104 -0.02287 0.21799 -0.00703 -0.07706 47 1PZ 0.17099 0.39397 0.06960 -0.24204 -0.11803 48 18 O 1S 0.04666 -0.07947 0.34313 -0.06687 -0.07994 49 1PX 0.01458 0.03206 0.37766 -0.05992 -0.10642 50 1PY 0.10033 -0.08937 0.19077 -0.08694 -0.05444 51 1PZ 0.13414 0.28970 -0.13205 -0.09642 0.10945 52 19 C 1S -0.06457 0.02662 -0.01428 0.02689 -0.01697 53 1PX 0.08769 0.09202 -0.15537 -0.04611 0.00118 54 1PY 0.13717 -0.15717 0.28246 -0.18042 0.02678 55 1PZ 0.06654 0.37967 0.06269 -0.17717 -0.23810 56 20 H 1S -0.00027 0.25520 0.04011 -0.09008 -0.16800 57 21 H 1S -0.05156 -0.18897 0.10843 0.04961 0.08142 58 22 H 1S -0.11095 0.03707 -0.22216 0.15683 0.03405 21 22 23 24 25 O O O O O Eigenvalues -- -0.54353 -0.53136 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0.01315 -0.04852 0.02632 -0.03605 0.01346 58 22 H 1S -0.03810 0.08970 -0.13214 0.04282 -0.00236 51 52 53 54 55 V V V V V Eigenvalues -- 0.18224 0.18588 0.19118 0.19369 0.19674 1 1 C 1S 0.07538 0.14174 -0.38042 0.05716 0.08956 2 1PX -0.04726 -0.23108 0.22814 -0.02221 -0.06925 3 1PY 0.06070 0.02423 -0.25722 0.02555 0.04158 4 1PZ 0.02018 0.04451 -0.05886 0.00672 0.01198 5 2 C 1S -0.00675 0.16963 0.11031 -0.00499 -0.00013 6 1PX 0.03775 -0.00946 -0.22051 0.03124 0.03743 7 1PY -0.01694 0.10257 0.13263 0.01709 -0.00551 8 1PZ -0.01204 0.00259 0.05110 -0.01418 -0.00743 9 3 C 1S 0.08517 0.35199 0.25066 -0.01587 -0.01002 10 1PX 0.07910 0.26480 0.04457 -0.00361 0.01638 11 1PY -0.03744 -0.17119 -0.02997 -0.05251 -0.01208 12 1PZ -0.02886 -0.04355 0.01562 0.05829 -0.00435 13 4 C 1S -0.08350 -0.32960 -0.16302 -0.05790 -0.00195 14 1PX 0.00163 0.06461 0.08372 0.01302 -0.01170 15 1PY -0.03209 -0.15822 -0.08799 -0.00955 -0.00344 16 1PZ 0.04431 0.15286 0.02528 -0.00212 0.01587 17 5 C 1S 0.04785 -0.00165 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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 0.838345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827777 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.540693 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.424698 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840068 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 0.852909 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848949 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.796642 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.368664 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.414132 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.461896 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 4.188418 0.000000 0.000000 0.000000 20 H 0.000000 0.857547 0.000000 0.000000 21 H 0.000000 0.000000 0.839103 0.000000 22 H 0.000000 0.000000 0.000000 0.840152 Mulliken charges: 1 1 C -0.333666 2 C -0.013447 3 C -0.094492 4 C -0.294472 5 C 0.652942 6 H 0.200331 7 H 0.161655 8 H 0.172223 9 O -0.540693 10 O -0.424698 11 C -0.177202 12 H 0.159932 13 H 0.147091 14 H 0.151051 15 H 0.203358 16 C 0.631336 17 O -0.414132 18 O -0.461896 19 C -0.188418 20 H 0.142453 21 H 0.160897 22 H 0.159848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133335 2 C 0.148209 3 C 0.077731 4 C -0.091114 5 C 0.652942 9 O -0.540693 10 O -0.424698 11 C 0.280872 16 C 0.631336 17 O -0.414132 18 O -0.461896 19 C 0.274779 APT charges: 1 1 C -0.675313 2 C 0.126974 3 C -0.134120 4 C -0.572465 5 C 1.480677 6 H 0.245626 7 H 0.175606 8 H 0.186267 9 O -0.791274 10 O -0.846625 11 C -0.125319 12 H 0.167523 13 H 0.138229 14 H 0.145752 15 H 0.206625 16 C 1.619364 17 O -0.806237 18 O -0.856114 19 C -0.164816 20 H 0.142686 21 H 0.171359 22 H 0.165606 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.429688 2 C 0.302580 3 C 0.052146 4 C -0.365840 5 C 1.480677 9 O -0.791274 10 O -0.846625 11 C 0.326184 16 C 1.619364 17 O -0.806237 18 O -0.856114 19 C 0.314836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8301 Y= 0.2158 Z= 0.3820 Tot= 5.8466 N-N= 4.119446507817D+02 E-N=-7.393876544974D+02 KE=-3.933734808440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192705 -0.979076 2 O -1.174861 -0.962672 3 O -1.133845 -0.916007 4 O -1.123437 -0.934342 5 O -1.080729 -1.050130 6 O -1.016871 -0.968351 7 O -0.962563 -0.902142 8 O -0.935629 -0.891039 9 O -0.882842 -0.838771 10 O -0.824644 -0.742348 11 O -0.749596 -0.664226 12 O -0.700360 -0.622119 13 O -0.688380 -0.632915 14 O -0.658573 -0.543489 15 O -0.631569 -0.520678 16 O -0.624320 -0.504602 17 O -0.602215 -0.514298 18 O -0.597414 -0.489858 19 O -0.587889 -0.527302 20 O -0.554731 -0.480034 21 O -0.543532 -0.477358 22 O -0.531363 -0.455429 23 O -0.524689 -0.460821 24 O -0.516249 -0.462854 25 O -0.498376 -0.436118 26 O -0.491960 -0.418784 27 O -0.477168 -0.383502 28 O -0.443275 -0.415610 29 O -0.432005 -0.287088 30 O -0.422078 -0.280141 31 O -0.406712 -0.273626 32 O -0.399934 -0.352092 33 O -0.390222 -0.280852 34 V -0.038177 -0.288366 35 V -0.002199 -0.259266 36 V 0.027939 -0.207042 37 V 0.036673 -0.197326 38 V 0.042117 -0.208868 39 V 0.051289 -0.185374 40 V 0.090596 -0.202188 41 V 0.098752 -0.175603 42 V 0.116645 -0.110286 43 V 0.128074 -0.187788 44 V 0.145861 -0.099852 45 V 0.150515 -0.101573 46 V 0.161737 -0.200595 47 V 0.168190 -0.211239 48 V 0.173888 -0.132933 49 V 0.179125 -0.201702 50 V 0.180250 -0.246170 51 V 0.182241 -0.232791 52 V 0.185883 -0.219371 53 V 0.191183 -0.249955 54 V 0.193694 -0.248363 55 V 0.196741 -0.261453 56 V 0.198692 -0.232363 57 V 0.205500 -0.250247 58 V 0.213208 -0.267949 Total kinetic energy from orbitals=-3.933734808440D+01 Exact polarizability: 123.923 4.960 94.801 1.498 -9.266 35.441 Approx polarizability: 79.967 4.071 74.265 0.174 -10.360 25.824 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7183 -0.6799 -0.1749 0.2052 0.3594 0.8415 Low frequencies --- 17.9272 32.7288 36.9378 Diagonal vibrational polarizability: 46.7863541 33.3980213 302.6025327 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 -- 17.9272 32.7288 36.9377 Red. masses -- 4.9563 3.1267 1.2503 Frc consts -- 0.0009 0.0020 0.0010 IR Inten -- 2.0910 3.1791 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.02 -0.01 0.00 0.01 0.00 2 6 -0.01 0.01 0.13 -0.01 0.02 -0.05 0.00 0.01 -0.02 3 6 -0.03 0.02 0.05 -0.01 0.01 -0.03 0.00 0.00 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 0.00 0.01 0.06 0.02 0.01 0.08 0.01 0.00 0.03 6 1 0.00 -0.01 0.19 0.00 0.02 -0.03 0.00 0.01 -0.01 7 1 0.00 0.01 0.19 -0.02 0.02 -0.11 -0.01 0.01 -0.05 8 1 -0.07 0.04 0.04 0.00 -0.01 -0.04 0.00 -0.01 -0.02 9 8 -0.03 0.00 0.14 0.00 0.04 0.25 0.00 0.01 0.09 10 8 0.06 0.02 -0.13 0.08 -0.04 -0.09 0.03 -0.01 -0.02 11 6 0.08 0.02 -0.24 0.12 -0.06 -0.01 0.04 -0.02 -0.04 12 1 0.11 0.03 -0.39 0.18 -0.07 -0.46 -0.05 -0.06 0.51 13 1 0.21 0.05 -0.18 0.45 -0.23 0.27 -0.35 0.20 -0.38 14 1 -0.05 -0.01 -0.22 -0.26 0.12 0.18 0.53 -0.19 -0.26 15 1 0.03 -0.01 0.01 -0.02 0.04 0.00 0.00 0.02 0.00 16 6 -0.04 -0.01 -0.10 -0.02 0.00 0.01 -0.01 0.00 0.00 17 8 -0.01 -0.02 0.03 -0.08 0.00 -0.07 -0.03 0.00 -0.01 18 8 -0.09 -0.01 -0.29 0.02 -0.03 0.08 0.00 -0.01 0.02 19 6 0.05 -0.03 0.25 -0.12 0.03 -0.14 -0.04 0.01 -0.02 20 1 0.19 0.06 0.27 -0.16 0.01 -0.14 -0.05 0.02 -0.02 21 1 -0.03 -0.11 0.32 -0.09 0.08 -0.15 -0.03 0.02 -0.03 22 1 0.03 -0.06 0.30 -0.14 0.03 -0.15 -0.05 0.01 -0.01 4 5 6 A A A Frequencies -- 72.4075 86.6906 121.0152 Red. masses -- 4.5474 2.8798 2.9461 Frc consts -- 0.0140 0.0128 0.0254 IR Inten -- 2.1554 1.4790 9.6013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.05 -0.09 -0.02 0.01 -0.10 2 6 0.01 -0.07 -0.07 0.00 0.08 0.00 0.01 -0.01 0.06 3 6 -0.01 -0.09 -0.06 0.05 0.11 0.12 0.02 -0.02 0.11 4 6 0.01 -0.07 -0.03 -0.13 -0.11 -0.05 0.08 0.05 0.16 5 6 -0.08 -0.01 0.06 0.02 0.05 -0.04 -0.02 0.01 -0.09 6 1 0.02 0.04 -0.02 -0.04 0.05 -0.20 -0.04 0.02 -0.21 7 1 0.04 -0.06 -0.12 -0.05 0.08 -0.02 0.03 -0.01 0.11 8 1 -0.01 -0.11 -0.07 0.26 0.32 0.33 -0.03 -0.10 0.04 9 8 -0.17 -0.04 0.22 0.03 0.07 0.02 -0.02 0.03 -0.01 10 8 -0.06 0.07 -0.08 0.03 -0.01 -0.03 0.00 -0.03 -0.12 11 6 -0.17 0.10 -0.03 0.07 -0.03 0.09 -0.02 -0.05 0.10 12 1 -0.17 0.18 -0.01 0.05 -0.08 0.15 -0.03 -0.07 0.20 13 1 -0.23 0.05 -0.04 0.03 -0.07 0.09 -0.10 -0.16 0.11 14 1 -0.19 0.09 -0.03 0.14 0.04 0.11 0.07 0.06 0.15 15 1 0.02 -0.07 -0.04 -0.30 -0.31 -0.24 0.18 0.11 0.24 16 6 0.06 0.02 0.00 -0.09 -0.04 0.00 0.03 0.01 0.02 17 8 0.15 0.03 -0.06 0.02 -0.03 -0.01 -0.07 0.02 -0.18 18 8 0.04 0.09 0.08 -0.12 0.03 0.01 0.04 -0.03 -0.02 19 6 0.22 -0.06 -0.03 0.10 -0.15 -0.02 -0.02 0.03 0.09 20 1 0.47 -0.31 0.00 0.18 -0.26 -0.01 0.38 -0.13 0.15 21 1 0.10 0.02 0.24 0.04 -0.18 0.07 -0.20 0.15 0.47 22 1 0.17 0.03 -0.32 0.16 -0.09 -0.13 -0.21 0.08 -0.18 7 8 9 A A A Frequencies -- 128.9844 150.4307 173.4779 Red. masses -- 2.7805 2.7922 1.8707 Frc consts -- 0.0273 0.0372 0.0332 IR Inten -- 1.6637 1.8604 5.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 -0.04 0.06 -0.03 0.05 -0.06 0.05 2 6 0.02 -0.01 0.06 0.00 -0.01 0.02 -0.01 0.02 -0.02 3 6 0.06 0.06 0.10 -0.04 -0.10 0.02 0.02 0.10 -0.05 4 6 0.04 0.00 0.03 0.04 0.00 0.10 -0.02 0.06 -0.07 5 6 0.01 -0.05 -0.05 -0.05 0.06 -0.01 0.07 -0.06 0.00 6 1 -0.01 -0.07 -0.10 -0.03 0.09 -0.06 0.03 -0.11 0.12 7 1 -0.03 -0.01 0.12 0.08 -0.02 0.02 -0.08 0.03 -0.01 8 1 0.11 0.16 0.17 -0.11 -0.23 -0.09 0.05 0.16 0.01 9 8 -0.05 -0.07 0.07 -0.01 0.09 -0.01 0.04 -0.09 -0.01 10 8 0.03 -0.01 -0.15 -0.04 0.00 0.00 0.06 0.00 -0.02 11 6 -0.13 0.02 0.10 0.07 -0.04 0.00 -0.06 0.03 0.01 12 1 -0.14 0.11 0.21 0.07 -0.13 -0.01 -0.05 0.13 0.04 13 1 -0.27 -0.16 0.11 0.12 0.00 0.01 -0.12 -0.03 0.01 14 1 -0.09 0.12 0.15 0.11 -0.02 0.00 -0.09 0.03 0.02 15 1 0.00 -0.08 -0.03 0.14 0.09 0.19 -0.08 0.03 -0.11 16 6 0.03 0.02 -0.01 0.02 -0.01 0.03 -0.03 0.02 0.00 17 8 0.04 0.01 0.11 0.07 -0.01 0.19 -0.04 0.01 0.08 18 8 0.01 0.01 -0.11 -0.03 0.00 -0.13 0.00 -0.02 0.00 19 6 -0.05 0.06 -0.09 -0.01 -0.02 -0.15 -0.05 0.01 0.01 20 1 -0.42 0.27 -0.13 0.04 -0.44 -0.16 0.26 -0.41 0.04 21 1 0.13 -0.03 -0.44 -0.01 0.28 0.05 -0.17 0.27 0.39 22 1 0.08 -0.01 0.21 -0.13 0.11 -0.57 -0.25 0.14 -0.48 10 11 12 A A A Frequencies -- 182.6614 206.0673 275.2550 Red. masses -- 3.5380 4.8849 4.5206 Frc consts -- 0.0696 0.1222 0.2018 IR Inten -- 6.1192 4.3544 12.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.18 0.06 -0.03 0.00 -0.15 0.02 -0.07 2 6 0.02 0.00 -0.11 0.02 -0.01 -0.11 -0.13 0.04 0.06 3 6 0.12 0.08 0.14 -0.05 -0.17 -0.01 -0.12 0.05 0.03 4 6 0.04 0.01 0.11 -0.07 -0.02 0.23 0.04 0.10 -0.02 5 6 0.00 -0.05 0.05 0.16 -0.05 0.02 0.03 -0.02 0.00 6 1 -0.03 -0.01 -0.43 0.03 -0.07 -0.01 -0.21 -0.03 -0.19 7 1 -0.11 0.02 -0.29 0.05 -0.01 -0.27 -0.14 0.03 0.09 8 1 0.29 0.18 0.28 -0.06 -0.45 -0.16 -0.26 0.03 -0.06 9 8 -0.02 -0.06 0.07 0.16 -0.05 -0.01 0.22 0.16 0.06 10 8 -0.06 -0.02 0.21 0.16 0.04 -0.02 0.05 -0.08 0.03 11 6 -0.04 0.01 -0.15 -0.07 0.13 0.00 -0.20 0.02 -0.07 12 1 -0.01 0.05 -0.30 -0.06 0.31 0.02 -0.18 0.27 -0.09 13 1 0.09 0.20 -0.17 -0.17 0.03 -0.01 -0.29 -0.03 -0.09 14 1 -0.18 -0.18 -0.24 -0.15 0.09 0.00 -0.36 -0.08 -0.09 15 1 -0.03 -0.09 0.02 0.04 0.17 0.36 0.15 0.13 0.06 16 6 0.02 0.02 0.03 -0.11 0.00 0.09 0.01 0.01 -0.03 17 8 -0.02 0.02 -0.02 -0.04 0.03 -0.05 0.00 0.00 0.02 18 8 0.00 0.00 -0.09 -0.22 0.13 -0.03 0.11 -0.14 0.01 19 6 -0.04 0.04 -0.01 0.01 -0.04 -0.04 0.09 -0.12 -0.03 20 1 0.01 -0.01 -0.01 -0.07 0.03 -0.05 0.02 -0.12 -0.04 21 1 -0.05 0.09 0.04 0.02 -0.14 -0.12 0.08 -0.22 -0.08 22 1 -0.08 0.05 -0.07 0.11 -0.05 0.06 0.23 -0.09 0.01 13 14 15 A A A Frequencies -- 309.4652 372.4416 399.2712 Red. masses -- 3.5977 3.0428 4.4497 Frc consts -- 0.2030 0.2487 0.4179 IR Inten -- 5.1201 5.8050 7.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.08 0.01 0.19 0.14 0.01 0.13 2 6 -0.03 0.07 -0.06 -0.11 -0.05 -0.21 0.16 -0.05 -0.04 3 6 0.01 0.11 -0.02 0.00 -0.01 0.11 0.19 0.06 -0.10 4 6 0.05 0.21 0.11 0.00 -0.06 0.06 0.03 0.07 0.05 5 6 -0.01 -0.01 0.01 -0.05 0.02 0.12 -0.11 0.03 -0.01 6 1 0.02 -0.04 0.09 -0.04 0.04 0.25 0.30 0.11 0.48 7 1 -0.11 0.08 -0.15 -0.21 0.00 -0.67 0.18 -0.05 0.07 8 1 -0.05 -0.01 -0.11 0.24 0.14 0.30 0.30 0.07 -0.03 9 8 -0.13 -0.12 -0.03 0.04 0.05 -0.08 0.04 0.17 0.01 10 8 -0.02 0.05 -0.02 0.02 0.01 -0.09 -0.09 -0.15 -0.03 11 6 0.09 0.00 0.03 0.00 0.01 0.02 -0.16 -0.16 -0.05 12 1 0.08 -0.12 0.05 -0.01 0.00 0.06 -0.16 -0.05 -0.05 13 1 0.13 0.02 0.04 -0.04 -0.05 0.03 -0.20 -0.18 -0.06 14 1 0.17 0.05 0.05 0.03 0.07 0.04 -0.22 -0.18 -0.05 15 1 0.10 0.34 0.19 -0.09 -0.24 -0.08 -0.12 0.12 -0.01 16 6 -0.05 0.04 0.06 0.05 0.01 0.04 -0.02 0.01 0.08 17 8 -0.08 0.05 0.01 0.02 0.01 -0.02 -0.06 0.02 -0.01 18 8 0.03 -0.11 -0.03 0.08 -0.06 -0.05 -0.07 0.05 -0.02 19 6 0.11 -0.20 -0.06 0.00 0.04 0.00 -0.01 -0.06 -0.01 20 1 -0.02 -0.19 -0.08 0.02 0.04 0.01 -0.03 -0.07 -0.01 21 1 0.09 -0.44 -0.18 0.00 0.07 0.01 -0.02 -0.13 -0.03 22 1 0.44 -0.14 0.04 -0.04 0.03 -0.01 0.10 -0.04 0.00 16 17 18 A A A Frequencies -- 485.6236 541.4336 563.6494 Red. masses -- 4.1581 5.9966 4.6434 Frc consts -- 0.5778 1.0357 0.8692 IR Inten -- 0.2914 22.6662 4.6615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.11 -0.09 -0.01 0.07 0.18 0.02 2 6 -0.05 0.14 -0.04 -0.05 -0.21 0.00 0.07 0.21 -0.01 3 6 0.01 0.14 0.04 0.08 0.05 0.03 -0.05 -0.07 0.10 4 6 0.07 0.14 0.02 0.23 0.07 -0.07 0.04 -0.10 -0.03 5 6 -0.01 0.01 0.05 -0.06 -0.04 0.09 0.03 0.10 0.13 6 1 -0.03 0.00 0.00 -0.11 0.00 -0.25 0.02 0.20 -0.22 7 1 -0.18 0.15 -0.24 -0.16 -0.18 -0.12 0.12 0.22 -0.34 8 1 -0.13 -0.02 -0.12 -0.02 0.19 0.03 -0.11 -0.24 -0.04 9 8 -0.03 -0.02 -0.03 0.08 0.04 -0.02 -0.12 -0.08 -0.07 10 8 0.00 -0.04 -0.02 -0.04 0.09 -0.05 0.10 -0.14 0.00 11 6 -0.04 -0.05 -0.01 0.06 0.08 0.02 -0.08 -0.12 -0.03 12 1 -0.03 0.01 0.00 0.05 -0.08 0.03 -0.07 0.16 -0.01 13 1 -0.06 -0.06 -0.01 0.11 0.09 0.04 -0.19 -0.17 -0.06 14 1 -0.05 -0.05 -0.01 0.14 0.15 0.04 -0.19 -0.19 -0.05 15 1 0.25 0.44 0.26 0.36 0.11 0.01 0.28 -0.14 0.07 16 6 -0.04 -0.19 -0.06 0.12 -0.05 -0.14 0.05 0.04 -0.19 17 8 0.22 -0.21 -0.05 -0.11 -0.10 0.05 -0.09 0.03 0.06 18 8 -0.14 0.01 0.07 -0.04 0.29 0.06 0.08 0.11 0.04 19 6 0.02 0.06 0.00 -0.14 -0.22 0.03 -0.06 -0.09 0.02 20 1 0.01 0.20 0.00 -0.14 -0.24 0.03 -0.06 -0.14 0.01 21 1 0.11 0.30 0.00 -0.15 -0.27 0.02 -0.09 -0.18 0.02 22 1 -0.34 -0.07 0.07 0.02 -0.16 0.01 0.11 -0.02 -0.01 19 20 21 A A A Frequencies -- 629.8907 650.4727 724.1482 Red. masses -- 3.6548 5.9764 4.5316 Frc consts -- 0.8544 1.4899 1.4001 IR Inten -- 26.6876 12.2445 8.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.06 -0.14 0.14 0.02 0.19 -0.13 -0.01 2 6 0.06 -0.10 0.11 -0.10 0.05 -0.02 0.01 0.25 0.06 3 6 0.06 0.02 -0.11 -0.06 0.00 -0.07 -0.11 0.00 0.03 4 6 -0.02 0.04 -0.04 0.07 0.03 -0.06 -0.04 -0.06 -0.08 5 6 -0.07 0.03 0.33 0.11 0.08 -0.16 -0.07 -0.10 0.10 6 1 -0.12 0.26 -0.73 -0.13 -0.02 0.39 0.05 -0.17 -0.34 7 1 0.11 -0.10 0.15 0.08 0.02 0.22 -0.20 0.26 -0.28 8 1 -0.02 0.10 -0.11 0.01 0.21 0.08 -0.31 -0.25 -0.21 9 8 -0.01 -0.04 -0.11 -0.11 -0.06 0.02 0.12 0.02 0.00 10 8 0.08 -0.03 -0.05 0.12 -0.06 0.08 -0.16 0.07 -0.07 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.01 12 1 0.00 0.10 0.03 0.01 0.22 -0.01 -0.04 -0.34 -0.01 13 1 -0.05 -0.05 -0.01 -0.08 -0.03 -0.03 0.08 0.03 0.03 14 1 -0.03 -0.02 -0.01 -0.11 -0.10 -0.03 0.11 0.09 0.03 15 1 -0.23 0.08 -0.12 -0.27 -0.13 -0.31 -0.08 -0.06 -0.09 16 6 -0.01 -0.01 0.15 0.24 -0.05 0.37 0.13 0.00 0.21 17 8 0.01 0.02 -0.03 0.00 -0.11 -0.08 -0.01 -0.04 -0.04 18 8 -0.04 -0.05 -0.03 0.01 0.13 -0.11 0.04 0.05 -0.07 19 6 0.03 0.04 -0.01 -0.08 -0.10 0.01 -0.04 -0.04 0.01 20 1 0.03 0.04 -0.01 -0.08 -0.07 0.01 -0.04 -0.04 0.00 21 1 0.03 0.04 -0.01 -0.05 -0.06 -0.01 -0.03 -0.03 0.00 22 1 0.00 0.03 -0.01 -0.11 -0.11 0.03 -0.04 -0.04 0.00 22 23 24 A A A Frequencies -- 841.4046 910.6893 931.7307 Red. masses -- 1.8060 2.1107 2.9301 Frc consts -- 0.7533 1.0314 1.4987 IR Inten -- 68.9898 37.4162 60.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.12 -0.03 -0.03 -0.10 -0.09 0.17 0.04 2 6 -0.03 0.08 -0.09 -0.02 -0.02 -0.02 0.00 0.05 -0.03 3 6 -0.03 -0.02 -0.01 0.08 0.08 0.11 0.03 -0.04 -0.01 4 6 -0.02 0.02 0.07 0.00 -0.12 -0.13 0.10 -0.04 -0.07 5 6 -0.05 -0.03 0.14 -0.04 0.01 0.04 0.10 -0.05 0.00 6 1 0.12 -0.05 0.53 0.11 -0.06 0.54 -0.14 0.07 -0.01 7 1 0.19 -0.01 0.72 -0.15 -0.01 0.05 0.33 0.02 0.12 8 1 0.18 0.04 0.13 -0.27 -0.31 -0.28 0.21 0.19 0.20 9 8 0.03 -0.02 -0.02 -0.02 0.02 -0.02 0.09 -0.11 0.03 10 8 -0.01 0.01 -0.03 0.04 -0.02 0.00 -0.10 0.07 -0.03 11 6 0.00 0.01 0.00 0.03 0.03 0.01 -0.09 -0.07 -0.03 12 1 0.00 -0.05 0.00 0.03 0.15 0.01 -0.10 -0.54 -0.03 13 1 0.02 0.02 0.00 -0.02 0.01 -0.01 0.10 0.02 0.04 14 1 0.02 0.01 0.00 -0.03 -0.03 -0.01 0.14 0.12 0.03 15 1 -0.04 -0.12 -0.02 0.32 0.28 0.24 0.29 0.15 0.13 16 6 0.01 0.02 -0.05 0.02 -0.06 0.08 0.00 -0.09 0.03 17 8 0.02 -0.03 0.00 -0.05 0.05 0.00 -0.06 0.05 0.01 18 8 0.03 0.02 0.00 -0.03 -0.01 -0.01 -0.07 -0.03 0.01 19 6 -0.02 -0.03 0.01 0.03 0.05 -0.01 0.05 0.09 -0.01 20 1 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.01 21 1 0.00 0.01 0.00 -0.02 -0.05 0.00 -0.01 -0.06 0.00 22 1 -0.08 -0.05 0.02 0.21 0.12 -0.05 0.26 0.16 -0.07 25 26 27 A A A Frequencies -- 955.9523 965.2637 985.2994 Red. masses -- 2.7928 1.3236 1.6900 Frc consts -- 1.5037 0.7266 0.9667 IR Inten -- 13.3840 57.1556 35.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.09 0.05 -0.06 0.03 0.04 -0.06 0.12 2 6 0.02 0.03 0.05 -0.01 0.01 -0.02 -0.06 0.04 -0.14 3 6 -0.13 -0.11 0.00 -0.07 -0.04 -0.03 0.02 0.01 0.05 4 6 0.21 0.09 -0.02 -0.04 -0.04 -0.04 0.07 0.00 0.00 5 6 -0.05 0.01 0.03 -0.02 0.02 0.00 -0.01 0.01 -0.02 6 1 0.16 -0.07 0.31 0.00 -0.03 -0.21 -0.12 -0.03 -0.52 7 1 -0.04 0.06 -0.32 -0.02 0.00 0.17 0.05 -0.03 0.64 8 1 -0.03 0.34 0.26 0.32 0.41 0.39 -0.11 -0.24 -0.16 9 8 -0.03 0.04 -0.02 -0.03 0.04 -0.01 -0.02 0.03 0.00 10 8 0.03 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 11 6 0.03 0.02 0.01 0.03 0.02 0.01 0.02 0.01 0.00 12 1 0.03 0.19 0.01 0.03 0.15 0.01 0.02 0.13 0.01 13 1 -0.03 0.00 -0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 14 1 -0.05 -0.05 -0.02 -0.04 -0.04 -0.01 -0.04 -0.02 0.00 15 1 -0.05 -0.40 -0.37 0.36 0.41 0.38 -0.05 -0.23 -0.17 16 6 -0.03 -0.09 0.01 0.02 -0.02 0.03 0.01 -0.05 0.00 17 8 -0.06 0.02 0.02 0.00 0.01 0.00 -0.03 0.01 0.01 18 8 -0.10 -0.04 0.03 0.01 0.00 -0.01 -0.03 -0.01 0.01 19 6 0.06 0.10 -0.01 0.00 0.00 0.00 0.02 0.05 0.00 20 1 0.06 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.02 0.00 21 1 0.00 -0.06 -0.01 -0.01 0.00 0.01 -0.02 -0.06 0.00 22 1 0.23 0.14 -0.06 0.05 0.02 -0.01 0.15 0.09 -0.03 28 29 30 A A A Frequencies -- 1061.6748 1066.4409 1069.2670 Red. masses -- 1.2942 2.0754 1.3788 Frc consts -- 0.8595 1.3907 0.9288 IR Inten -- 8.7624 15.9876 17.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.02 0.00 -0.02 0.00 0.01 2 6 0.00 -0.01 -0.02 0.02 -0.09 -0.07 -0.01 0.04 0.03 3 6 -0.02 0.00 0.02 -0.08 0.02 0.09 0.04 -0.01 -0.04 4 6 0.02 0.00 -0.02 0.04 0.01 -0.07 -0.02 -0.01 0.04 5 6 0.01 0.01 0.00 0.04 0.05 0.00 -0.01 -0.01 -0.01 6 1 0.03 0.03 0.00 0.17 0.16 -0.02 -0.08 -0.09 -0.01 7 1 0.03 -0.02 0.03 0.09 -0.09 0.11 -0.07 0.04 -0.05 8 1 -0.05 0.03 0.01 -0.29 0.12 0.01 0.13 -0.05 -0.01 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.01 0.01 0.00 0.06 0.08 -0.02 0.01 -0.02 -0.05 11 6 -0.01 -0.02 0.00 -0.09 -0.10 0.05 -0.02 0.03 0.12 12 1 -0.01 -0.04 -0.01 -0.03 -0.24 -0.16 0.03 -0.04 -0.24 13 1 0.02 0.03 0.00 0.20 0.37 -0.05 0.25 0.62 -0.09 14 1 0.00 -0.02 -0.01 -0.01 -0.31 -0.13 -0.11 -0.51 -0.23 15 1 0.05 -0.01 0.00 0.18 -0.07 -0.01 -0.09 0.04 0.01 16 6 -0.01 0.01 0.02 -0.04 0.07 0.04 0.02 -0.03 -0.02 17 8 0.02 0.02 0.05 0.01 0.03 -0.02 0.00 -0.02 0.01 18 8 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 19 6 -0.04 -0.02 -0.13 0.02 -0.07 0.04 -0.01 0.04 -0.01 20 1 0.59 0.46 0.04 -0.20 -0.02 -0.01 0.06 -0.02 0.00 21 1 -0.33 -0.24 0.29 0.22 0.28 -0.11 -0.09 -0.13 0.04 22 1 -0.15 -0.20 0.30 -0.34 -0.13 -0.02 0.18 0.08 -0.01 31 32 33 A A A Frequencies -- 1087.7156 1120.4138 1121.3208 Red. masses -- 2.7478 2.0389 1.6580 Frc consts -- 1.9154 1.5080 1.2282 IR Inten -- 54.0524 65.2623 12.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.04 -0.03 0.01 -0.01 -0.02 -0.05 -0.01 2 6 -0.02 -0.05 0.01 -0.03 0.03 0.02 -0.04 0.06 0.04 3 6 -0.02 0.01 -0.02 0.05 -0.02 -0.03 0.08 -0.04 -0.07 4 6 -0.07 0.01 0.06 0.02 -0.02 0.00 0.05 -0.04 0.01 5 6 0.07 0.11 0.04 -0.01 -0.02 0.00 0.03 0.05 0.03 6 1 0.00 -0.13 0.05 -0.14 -0.17 0.02 -0.25 -0.41 0.02 7 1 -0.37 -0.03 0.07 -0.06 0.03 -0.01 -0.34 0.06 0.04 8 1 -0.02 0.02 -0.01 0.15 -0.08 0.00 0.29 -0.16 0.00 9 8 -0.05 0.04 -0.02 0.03 -0.01 0.01 -0.04 0.04 -0.01 10 8 0.09 0.14 0.04 -0.04 0.17 -0.01 0.05 -0.02 0.01 11 6 -0.11 -0.18 -0.06 0.08 -0.19 0.02 -0.06 0.01 -0.02 12 1 -0.08 -0.31 0.01 0.11 0.64 0.01 -0.06 -0.29 -0.01 13 1 0.04 -0.12 0.03 -0.27 -0.17 -0.14 0.11 0.04 0.06 14 1 0.12 0.13 0.07 -0.33 -0.35 -0.04 0.15 0.15 0.03 15 1 -0.19 0.08 0.02 0.01 -0.01 0.00 0.08 -0.09 -0.01 16 6 0.05 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 -0.06 0.00 -0.02 0.02 0.01 -0.06 0.04 0.02 18 8 0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.03 0.09 0.00 0.03 -0.02 -0.01 0.07 -0.05 -0.01 20 1 0.05 -0.16 0.00 0.00 0.08 0.00 0.00 0.18 -0.01 21 1 -0.21 -0.33 0.05 0.07 0.12 -0.01 0.19 0.28 -0.03 22 1 0.50 0.24 -0.06 -0.14 -0.07 0.02 -0.37 -0.18 0.05 34 35 36 A A A Frequencies -- 1146.1311 1196.2627 1201.7244 Red. masses -- 5.5942 2.8265 1.3479 Frc consts -- 4.3297 2.3831 1.1469 IR Inten -- 72.8628 401.3437 38.6000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.03 -0.02 -0.02 -0.02 0.01 0.00 2 6 -0.03 0.05 0.02 0.02 -0.07 -0.02 0.01 0.00 0.02 3 6 0.06 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.04 4 6 0.12 -0.02 -0.04 -0.02 0.01 0.00 0.00 0.02 -0.02 5 6 0.02 0.02 0.02 0.23 0.16 0.09 -0.02 -0.02 -0.02 6 1 -0.23 -0.35 0.02 -0.30 -0.57 0.08 0.11 0.23 -0.03 7 1 -0.10 0.04 0.02 0.05 -0.06 0.02 -0.28 0.02 0.03 8 1 0.17 -0.11 0.00 -0.19 0.14 -0.04 0.33 -0.26 0.00 9 8 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 10 8 0.00 0.01 0.00 -0.16 -0.06 -0.05 0.02 0.01 0.01 11 6 0.00 -0.01 0.00 0.06 0.05 0.03 0.00 -0.01 0.00 12 1 0.00 -0.02 0.00 0.02 -0.07 -0.07 0.00 0.02 0.01 13 1 -0.01 0.00 -0.01 -0.29 -0.07 -0.12 0.03 0.00 0.01 14 1 -0.01 0.00 0.01 -0.28 -0.14 -0.03 0.03 0.01 0.00 15 1 0.18 -0.17 -0.07 0.22 -0.18 0.03 0.59 -0.46 0.04 16 6 -0.09 -0.01 0.03 -0.02 0.07 0.02 -0.04 0.10 0.05 17 8 0.30 0.25 -0.08 0.00 -0.06 0.00 0.01 -0.07 -0.01 18 8 -0.07 -0.09 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 19 6 -0.34 -0.15 0.10 0.01 0.05 0.00 0.00 0.05 0.00 20 1 -0.13 -0.22 0.07 0.09 -0.16 0.00 0.05 -0.21 0.00 21 1 -0.23 -0.21 -0.01 -0.01 -0.17 -0.09 -0.05 -0.18 -0.05 22 1 0.37 0.18 -0.09 -0.05 -0.02 0.04 0.00 -0.01 0.08 37 38 39 A A A Frequencies -- 1215.1604 1237.4008 1245.2316 Red. masses -- 1.3765 1.0571 1.0638 Frc consts -- 1.1976 0.9537 0.9719 IR Inten -- 40.8547 33.3106 44.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 -0.50 0.00 0.00 0.00 0.00 0.02 0.04 0.00 7 1 0.70 -0.01 -0.18 -0.01 0.00 0.00 -0.08 0.01 0.03 8 1 -0.07 0.05 -0.02 0.00 0.00 0.00 -0.07 0.07 0.00 9 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.06 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 11 6 -0.03 -0.02 -0.01 0.02 0.00 -0.06 -0.01 0.01 0.00 12 1 -0.01 0.05 0.04 -0.11 -0.09 0.72 0.00 0.07 0.03 13 1 0.14 0.01 0.07 0.37 0.15 0.11 0.08 -0.07 0.09 14 1 0.13 0.04 -0.01 -0.53 -0.08 0.05 0.07 -0.07 -0.06 15 1 0.09 0.00 0.03 0.00 0.00 0.00 -0.08 0.07 0.00 16 6 -0.03 0.08 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.04 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.04 20 1 0.00 -0.15 -0.01 0.00 0.01 0.00 0.26 -0.55 0.01 21 1 -0.04 -0.10 0.00 0.00 0.00 0.00 0.16 0.32 -0.09 22 1 0.02 -0.01 0.07 0.00 0.00 -0.01 0.12 -0.19 0.60 40 41 42 A A A Frequencies -- 1247.2747 1252.0919 1264.5340 Red. masses -- 1.0840 1.0849 1.4538 Frc consts -- 0.9935 1.0021 1.3697 IR Inten -- 38.5959 41.2500 135.7786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.10 -0.06 -0.05 4 6 0.00 0.00 0.01 0.01 -0.02 0.01 0.03 -0.07 0.05 5 6 0.03 0.02 0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 6 1 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.01 0.03 0.00 7 1 -0.10 0.00 0.03 -0.04 0.01 0.01 -0.37 0.05 0.11 8 1 -0.06 0.05 -0.01 -0.08 0.09 0.00 -0.58 0.59 -0.08 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 8 -0.03 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 11 6 -0.05 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.02 0.31 0.11 0.00 -0.04 -0.02 0.00 0.00 -0.01 13 1 0.38 -0.35 0.41 -0.06 0.08 -0.08 -0.02 0.06 -0.04 14 1 0.38 -0.34 -0.32 -0.05 0.08 0.07 -0.01 0.06 0.04 15 1 0.01 -0.01 0.01 -0.07 0.09 0.02 0.07 -0.06 0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.08 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 0.02 -0.03 0.03 0.05 0.02 0.01 -0.01 20 1 0.03 0.11 0.02 0.48 -0.10 0.09 -0.19 -0.01 -0.04 21 1 0.01 -0.13 -0.09 0.21 -0.36 -0.61 -0.12 -0.08 0.16 22 1 -0.08 0.04 -0.17 -0.32 0.00 -0.20 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1285.7816 1331.8934 1344.8966 Red. masses -- 1.6255 1.1929 1.3426 Frc consts -- 1.5833 1.2468 1.4308 IR Inten -- 147.8039 21.2689 71.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 2 6 0.00 0.01 0.00 -0.04 0.02 0.01 -0.04 0.01 0.01 3 6 -0.01 -0.06 0.06 0.02 0.00 -0.01 0.01 0.01 -0.02 4 6 0.12 -0.03 -0.07 0.00 -0.01 0.01 -0.02 0.00 0.02 5 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.00 6 1 0.01 0.03 0.01 0.08 0.13 -0.01 0.11 0.15 0.00 7 1 -0.23 0.01 0.08 0.14 0.01 -0.04 0.19 0.00 -0.05 8 1 0.27 -0.25 0.10 -0.01 0.03 -0.01 -0.01 0.02 -0.02 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.04 0.04 0.01 -0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.03 0.07 0.01 -0.01 -0.01 0.00 12 1 0.00 -0.02 0.00 -0.01 -0.55 -0.04 0.00 0.08 0.01 13 1 -0.01 -0.03 0.01 -0.29 -0.47 0.09 0.05 0.06 -0.01 14 1 -0.01 -0.03 -0.02 -0.25 -0.45 -0.24 0.04 0.06 0.03 15 1 -0.50 0.55 -0.07 0.02 -0.01 0.01 0.04 -0.06 0.01 16 6 -0.07 0.13 0.01 0.00 0.00 0.00 0.03 -0.09 -0.01 17 8 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.08 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.06 0.05 -0.01 20 1 -0.18 -0.17 -0.04 -0.02 -0.02 0.00 -0.35 -0.36 -0.09 21 1 -0.14 -0.25 0.10 -0.01 -0.03 0.00 -0.25 -0.45 0.15 22 1 -0.13 -0.04 0.04 -0.03 -0.01 0.01 -0.51 -0.19 0.17 46 47 48 A A A Frequencies -- 1361.2808 1780.8649 1795.0027 Red. masses -- 2.1979 9.8944 11.6877 Frc consts -- 2.3997 18.4885 22.1875 IR Inten -- 245.9566 88.8367 332.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 0.01 0.38 0.26 -0.06 0.18 0.02 -0.03 2 6 0.15 -0.08 -0.05 -0.39 -0.19 0.09 -0.22 -0.05 0.04 3 6 -0.09 0.02 0.04 -0.18 0.33 -0.21 0.15 -0.17 0.08 4 6 -0.04 0.05 -0.01 0.22 -0.34 0.19 -0.08 0.15 -0.11 5 6 -0.10 -0.08 -0.02 -0.04 -0.01 0.00 -0.37 0.52 -0.11 6 1 -0.36 -0.55 0.00 0.11 -0.15 -0.08 -0.09 -0.21 -0.02 7 1 -0.47 -0.02 0.12 0.12 -0.14 -0.08 -0.01 -0.09 -0.02 8 1 -0.01 -0.03 0.03 0.20 -0.07 -0.14 -0.02 -0.05 0.09 9 8 0.01 -0.01 0.00 0.02 -0.02 0.00 0.26 -0.32 0.08 10 8 0.04 0.02 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.01 11 6 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 12 1 0.01 -0.17 -0.01 -0.01 -0.01 0.00 -0.02 -0.10 -0.01 13 1 -0.09 -0.13 0.02 0.00 0.00 0.00 -0.04 -0.02 -0.01 14 1 -0.07 -0.12 -0.06 0.00 0.01 0.00 -0.05 -0.01 0.00 15 1 0.02 -0.04 -0.02 -0.12 -0.02 0.16 0.13 -0.03 -0.03 16 6 0.03 -0.08 0.00 0.01 0.04 -0.02 -0.24 -0.12 0.07 17 8 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 18 8 0.01 0.01 0.00 -0.03 -0.02 0.01 0.16 0.10 -0.04 19 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 -0.13 -0.15 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 21 1 -0.09 -0.18 0.04 0.00 0.00 0.00 0.00 0.01 -0.03 22 1 -0.22 -0.08 0.07 -0.01 0.00 0.00 0.02 0.01 0.00 49 50 51 A A A Frequencies -- 1801.9021 1806.6210 2662.4693 Red. masses -- 11.6868 10.9226 1.0910 Frc consts -- 22.3567 21.0044 4.5566 IR Inten -- 353.3401 106.2946 80.6199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.02 0.26 0.19 -0.03 0.00 0.00 0.00 2 6 0.25 0.06 -0.05 -0.33 -0.08 0.07 0.00 0.00 0.00 3 6 -0.15 0.18 -0.08 0.23 -0.27 0.13 0.00 0.00 0.00 4 6 0.06 -0.15 0.11 -0.23 0.27 -0.13 0.00 0.00 0.00 5 6 -0.23 0.37 -0.07 0.02 -0.09 0.01 0.00 0.00 0.00 6 1 -0.17 -0.07 0.02 0.12 -0.04 -0.03 0.00 0.00 0.00 7 1 0.09 0.09 -0.01 -0.09 -0.14 0.00 0.00 0.01 0.00 8 1 0.02 0.05 -0.08 -0.04 -0.11 0.16 0.00 0.00 -0.01 9 8 0.16 -0.20 0.05 -0.03 0.04 -0.01 0.00 0.00 0.00 10 8 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.02 0.03 14 1 -0.04 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.03 15 1 -0.13 0.09 0.09 0.04 0.15 -0.16 -0.01 -0.01 0.01 16 6 0.45 0.24 -0.12 0.44 0.18 -0.11 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 8 -0.30 -0.18 0.08 -0.26 -0.16 0.07 0.00 0.00 0.00 19 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.05 -0.04 0.06 20 1 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.10 0.00 -0.42 21 1 -0.01 -0.02 -0.01 0.00 -0.03 0.01 -0.72 0.27 -0.41 22 1 -0.03 -0.02 0.01 -0.03 -0.02 0.00 -0.04 0.19 0.11 52 53 54 A A A Frequencies -- 2674.6247 2683.5733 2688.3052 Red. masses -- 1.0909 1.0904 1.0920 Frc consts -- 4.5981 4.6267 4.6496 IR Inten -- 63.9934 69.9470 69.0403 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 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -0.01 -0.01 0.09 0.00 0.00 0.00 -0.08 0.03 0.00 12 1 -0.04 0.00 0.04 0.01 0.00 0.00 0.76 -0.03 0.12 13 1 0.31 -0.29 -0.50 0.01 -0.01 -0.01 0.19 -0.20 -0.40 14 1 -0.16 0.40 -0.60 0.00 0.00 -0.01 0.04 -0.20 0.34 15 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.05 0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.10 0.06 -0.67 0.00 0.00 0.00 21 1 -0.04 0.01 -0.02 0.12 -0.03 0.11 -0.01 0.00 -0.01 22 1 0.00 0.02 0.01 0.18 -0.65 -0.22 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 2711.6320 2715.2590 2731.6287 Red. masses -- 1.0668 1.0689 1.0775 Frc consts -- 4.6217 4.6430 4.7369 IR Inten -- 22.1794 72.7952 223.6636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 2 6 0.00 -0.05 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.02 0.02 -0.04 -0.01 -0.02 0.03 0.02 0.02 -0.04 4 6 -0.01 -0.01 0.03 0.01 0.02 -0.03 0.02 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 -0.08 -0.03 0.30 -0.19 -0.08 -0.12 0.07 0.03 7 1 0.04 0.63 0.05 0.04 0.67 0.05 0.00 -0.04 0.00 8 1 -0.26 -0.24 0.49 0.19 0.17 -0.35 -0.27 -0.26 0.52 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.19 0.18 -0.37 -0.19 -0.19 0.38 -0.31 -0.31 0.61 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 21 1 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 22 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 58 59 60 A A A Frequencies -- 2736.2577 2754.0888 2756.6671 Red. masses -- 1.0743 1.0237 1.0221 Frc consts -- 4.7392 4.5749 4.5762 IR Inten -- 211.1014 22.3732 32.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.75 -0.47 -0.19 -0.02 0.01 0.00 0.03 -0.02 -0.01 7 1 -0.02 -0.37 -0.03 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.08 -0.07 0.15 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 12 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.62 -0.04 0.09 13 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.26 0.23 0.45 14 1 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.11 0.27 -0.45 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 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 0.02 0.03 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.09 -0.02 0.58 0.00 0.00 -0.02 21 1 -0.01 0.01 -0.01 -0.37 0.16 -0.22 0.01 0.00 0.01 22 1 0.00 -0.01 0.00 0.18 -0.59 -0.23 -0.01 0.02 0.01 ------------------- - 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 -- 1141.901173469.878834483.50800 X 0.99997 0.00637 0.00389 Y -0.00637 0.99998 -0.00051 Z -0.00390 0.00048 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07585 0.02496 0.01932 Rotational constants (GHZ): 1.58047 0.52012 0.40253 Zero-point vibrational energy 412153.7 (Joules/Mol) 98.50709 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.79 47.09 53.15 104.18 124.73 (Kelvin) 174.11 185.58 216.44 249.60 262.81 296.48 396.03 445.25 535.86 574.46 698.70 779.00 810.96 906.27 935.88 1041.89 1210.59 1310.28 1340.55 1375.40 1388.80 1417.62 1527.51 1534.37 1538.43 1564.98 1612.02 1613.33 1649.03 1721.15 1729.01 1748.34 1780.34 1791.61 1794.55 1801.48 1819.38 1849.95 1916.30 1935.00 1958.58 2562.26 2582.61 2592.53 2599.32 3830.69 3848.18 3861.06 3867.87 3901.43 3906.65 3930.20 3936.86 3962.51 3966.22 Zero-point correction= 0.156981 (Hartree/Particle) Thermal correction to Energy= 0.170897 Thermal correction to Enthalpy= 0.171841 Thermal correction to Gibbs Free Energy= 0.113317 Sum of electronic and zero-point Energies= -0.061603 Sum of electronic and thermal Energies= -0.047687 Sum of electronic and thermal Enthalpies= -0.046743 Sum of electronic and thermal Free Energies= -0.105267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.240 46.656 123.174 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.252 Vibrational 105.462 40.694 50.621 Vibration 1 0.593 1.986 6.851 Vibration 2 0.594 1.983 5.657 Vibration 3 0.594 1.982 5.417 Vibration 4 0.599 1.967 4.087 Vibration 5 0.601 1.958 3.733 Vibration 6 0.609 1.932 3.084 Vibration 7 0.611 1.924 2.961 Vibration 8 0.618 1.902 2.667 Vibration 9 0.627 1.875 2.397 Vibration 10 0.630 1.863 2.301 Vibration 11 0.641 1.831 2.078 Vibration 12 0.677 1.719 1.563 Vibration 13 0.699 1.656 1.365 Vibration 14 0.744 1.529 1.070 Vibration 15 0.765 1.472 0.965 Vibration 16 0.842 1.282 0.695 Vibration 17 0.897 1.158 0.562 Vibration 18 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.754568D-52 -52.122302 -120.016035 Total V=0 0.121286D+21 20.083812 46.244686 Vib (Bot) 0.573748D-66 -66.241279 -152.526181 Vib (Bot) 1 0.115557D+02 1.062795 2.447176 Vib (Bot) 2 0.632500D+01 0.801061 1.844510 Vib (Bot) 3 0.560269D+01 0.748397 1.723247 Vib (Bot) 4 0.284742D+01 0.454451 1.046413 Vib (Bot) 5 0.237305D+01 0.375308 0.864178 Vib (Bot) 6 0.168829D+01 0.227448 0.523719 Vib (Bot) 7 0.158094D+01 0.198916 0.458022 Vib (Bot) 8 0.134776D+01 0.129611 0.298440 Vib (Bot) 9 0.116035D+01 0.064589 0.148723 Vib (Bot) 10 0.109856D+01 0.040825 0.094003 Vib (Bot) 11 0.965348D+00 -0.015316 -0.035267 Vib (Bot) 12 0.700223D+00 -0.154764 -0.356357 Vib (Bot) 13 0.611221D+00 -0.213802 -0.492297 Vib (Bot) 14 0.488009D+00 -0.311572 -0.717421 Vib (Bot) 15 0.446642D+00 -0.350040 -0.805997 Vib (Bot) 16 0.342731D+00 -0.465047 -1.070811 Vib (Bot) 17 0.292224D+00 -0.534284 -1.230234 Vib (Bot) 18 0.274762D+00 -0.561043 -1.291849 Vib (V=0) 0.922220D+06 5.964835 13.734539 Vib (V=0) 1 0.120665D+02 1.081580 2.490431 Vib (V=0) 2 0.684473D+01 0.835357 1.923480 Vib (V=0) 3 0.612496D+01 0.787103 1.812372 Vib (V=0) 4 0.339098D+01 0.530326 1.221120 Vib (V=0) 5 0.292516D+01 0.466149 1.073348 Vib (V=0) 6 0.226078D+01 0.354258 0.815709 Vib (V=0) 7 0.215813D+01 0.334077 0.769240 Vib (V=0) 8 0.193751D+01 0.287245 0.661405 Vib (V=0) 9 0.176349D+01 0.246374 0.567296 Vib (V=0) 10 0.170700D+01 0.232233 0.534736 Vib (V=0) 11 0.158715D+01 0.200618 0.461940 Vib (V=0) 12 0.136041D+01 0.133671 0.307789 Vib (V=0) 13 0.128968D+01 0.110481 0.254392 Vib (V=0) 14 0.119868D+01 0.078703 0.181221 Vib (V=0) 15 0.117044D+01 0.068349 0.157379 Vib (V=0) 16 0.110619D+01 0.043829 0.100920 Vib (V=0) 17 0.107913D+01 0.033075 0.076158 Vib (V=0) 18 0.107052D+01 0.029595 0.068146 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.150878D+07 6.178627 14.226814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001196 -0.000006475 0.000000553 2 6 -0.000002004 -0.000004969 0.000009139 3 6 -0.000000653 0.000010827 -0.000012687 4 6 -0.000005827 -0.000009315 0.000004160 5 6 -0.000006648 0.000000847 -0.000011773 6 1 0.000000820 0.000001600 0.000001851 7 1 0.000000228 0.000004189 -0.000003305 8 1 -0.000000114 -0.000002766 0.000004882 9 8 -0.000002222 0.000002286 0.000004095 10 8 0.000005175 -0.000003038 0.000006872 11 6 -0.000000807 0.000002599 -0.000002027 12 1 -0.000000408 0.000001425 -0.000001034 13 1 -0.000001023 -0.000002587 -0.000001192 14 1 0.000000710 0.000000216 0.000001376 15 1 0.000004117 0.000002924 0.000001573 16 6 0.000016073 -0.000000149 -0.000002404 17 8 -0.000003144 -0.000006241 0.000000345 18 8 -0.000006817 0.000005745 0.000001617 19 6 -0.000006348 -0.000002214 -0.000005706 20 1 0.000003403 0.000001672 0.000002168 21 1 0.000004413 0.000000735 0.000001502 22 1 -0.000000121 0.000002689 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016073 RMS 0.000004781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018482 RMS 0.000004520 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 --- 0.00020 0.00090 0.00173 0.00259 0.00386 Eigenvalues --- 0.01128 0.01582 0.01926 0.02226 0.02350 Eigenvalues --- 0.02732 0.03290 0.03867 0.04993 0.05139 Eigenvalues --- 0.06003 0.06049 0.06100 0.06170 0.10500 Eigenvalues --- 0.10783 0.10917 0.11234 0.11289 0.11412 Eigenvalues --- 0.12108 0.12589 0.13593 0.14136 0.14250 Eigenvalues --- 0.14476 0.14831 0.14964 0.15090 0.17964 Eigenvalues --- 0.19222 0.21512 0.24043 0.25548 0.25884 Eigenvalues --- 0.26138 0.26270 0.26763 0.27085 0.27203 Eigenvalues --- 0.27386 0.27705 0.28743 0.36226 0.36628 Eigenvalues --- 0.38770 0.41338 0.42530 0.48294 0.50590 Eigenvalues --- 0.60373 0.77197 0.82131 0.89881 0.92883 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00650290 RMS(Int)= 0.00005313 Iteration 2 RMS(Cart)= 0.00005458 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 2.52920 0.00000 0.00000 -0.00001 -0.00001 2.52919 R2 2.78912 0.00000 0.00000 0.00000 0.00000 2.78913 R3 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R4 2.77419 0.00000 0.00000 0.00000 0.00000 2.77419 R5 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 R6 2.52407 0.00000 0.00000 -0.00002 -0.00002 2.52405 R7 2.07672 0.00000 0.00000 0.00002 0.00002 2.07674 R8 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R9 2.80670 0.00001 0.00000 0.00002 0.00002 2.80672 R10 2.29142 0.00000 0.00000 0.00001 0.00001 2.29143 R11 2.60359 0.00000 0.00000 -0.00003 -0.00003 2.60357 R12 2.74592 0.00000 0.00000 0.00000 0.00000 2.74592 R13 2.07052 0.00000 0.00000 -0.00001 -0.00001 2.07051 R14 2.06753 0.00000 0.00000 -0.00003 -0.00003 2.06751 R15 2.06894 0.00000 0.00000 0.00009 0.00009 2.06903 R16 2.60794 0.00000 0.00000 0.00000 0.00000 2.60794 R17 2.28399 -0.00001 0.00000 -0.00002 -0.00002 2.28397 R18 2.73757 0.00000 0.00000 0.00000 0.00000 2.73757 R19 2.06678 0.00000 0.00000 -0.00001 -0.00001 2.06677 R20 2.07317 0.00000 0.00000 -0.00001 -0.00001 2.07316 R21 2.07304 0.00000 0.00000 0.00001 0.00001 2.07305 A1 2.18221 0.00001 0.00000 -0.00001 -0.00001 2.18219 A2 2.11638 -0.00001 0.00000 0.00002 0.00002 2.11640 A3 1.98438 -0.00001 0.00000 -0.00001 -0.00001 1.98437 A4 2.21317 0.00002 0.00000 0.00002 0.00002 2.21320 A5 2.08774 -0.00001 0.00000 0.00000 0.00000 2.08774 A6 1.98199 -0.00001 0.00000 -0.00002 -0.00002 1.98198 A7 2.15972 0.00002 0.00000 0.00007 0.00007 2.15979 A8 1.99920 -0.00001 0.00000 -0.00005 -0.00005 1.99914 A9 2.12397 -0.00001 0.00000 -0.00001 -0.00001 2.12395 A10 2.13936 0.00001 0.00000 0.00004 0.00004 2.13940 A11 2.12198 0.00000 0.00000 0.00003 0.00003 2.12201 A12 2.02184 -0.00001 0.00000 -0.00007 -0.00007 2.02178 A13 2.28009 0.00001 0.00000 -0.00003 -0.00003 2.28006 A14 1.88607 0.00000 0.00000 -0.00003 -0.00003 1.88604 A15 2.11672 0.00000 0.00000 0.00006 0.00006 2.11678 A16 2.03877 0.00000 0.00000 0.00020 0.00020 2.03897 A17 1.78852 0.00000 0.00000 0.00023 0.00023 1.78875 A18 1.90458 0.00000 0.00000 -0.00119 -0.00119 1.90339 A19 1.92147 0.00000 0.00000 0.00099 0.00099 1.92246 A20 1.95319 0.00000 0.00000 -0.00007 -0.00007 1.95311 A21 1.95483 0.00000 0.00000 -0.00007 -0.00007 1.95476 A22 1.93553 0.00000 0.00000 0.00011 0.00011 1.93564 A23 2.06345 0.00000 0.00000 -0.00005 -0.00005 2.06340 A24 2.20947 0.00000 0.00000 0.00004 0.00004 2.20951 A25 2.01026 0.00000 0.00000 0.00002 0.00002 2.01028 A26 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A27 1.90653 0.00000 0.00000 0.00000 0.00000 1.90653 A28 1.94649 0.00000 0.00000 -0.00002 -0.00002 1.94647 A29 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A30 1.93954 0.00000 0.00000 0.00007 0.00007 1.93961 A31 1.94047 0.00000 0.00000 -0.00005 -0.00005 1.94042 A32 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 D1 0.02379 0.00000 0.00000 0.00014 0.00014 0.02393 D2 3.13836 0.00000 0.00000 0.00021 0.00021 3.13856 D3 -3.09395 0.00000 0.00000 0.00007 0.00007 -3.09388 D4 0.02061 0.00000 0.00000 0.00013 0.00013 0.02075 D5 0.53803 0.00000 0.00000 0.00030 0.00030 0.53834 D6 -2.63038 0.00000 0.00000 0.00005 0.00005 -2.63033 D7 -2.62582 0.00000 0.00000 0.00037 0.00037 -2.62545 D8 0.48895 0.00000 0.00000 0.00012 0.00012 0.48906 D9 -0.94888 0.00000 0.00000 -0.00029 -0.00029 -0.94917 D10 2.21883 0.00000 0.00000 -0.00040 -0.00040 2.21843 D11 2.21834 0.00000 0.00000 -0.00035 -0.00035 2.21799 D12 -0.89713 0.00000 0.00000 -0.00047 -0.00047 -0.89759 D13 0.02630 0.00000 0.00000 -0.00003 -0.00003 0.02628 D14 -3.11796 0.00000 0.00000 0.00002 0.00002 -3.11795 D15 3.13997 0.00000 0.00000 0.00009 0.00009 3.14006 D16 -0.00430 0.00000 0.00000 0.00014 0.00014 -0.00416 D17 -2.28864 0.00000 0.00000 0.00050 0.00050 -2.28814 D18 0.85556 0.00000 0.00000 0.00047 0.00047 0.85603 D19 0.85045 0.00000 0.00000 0.00054 0.00054 0.85099 D20 -2.28854 0.00000 0.00000 0.00051 0.00051 -2.28803 D21 -3.13763 0.00000 0.00000 -0.00063 -0.00063 -3.13826 D22 -0.01985 0.00000 0.00000 -0.00086 -0.00086 -0.02070 D23 3.00315 0.00000 0.00000 -0.01697 -0.01697 2.98618 D24 -1.20722 0.00000 0.00000 -0.01746 -0.01746 -1.22468 D25 0.92082 0.00000 0.00000 -0.01747 -0.01747 0.90335 D26 0.01544 0.00000 0.00000 -0.00046 -0.00046 0.01498 D27 -3.12847 0.00000 0.00000 -0.00043 -0.00043 -3.12890 D28 -1.31683 0.00000 0.00000 0.00026 0.00026 -1.31657 D29 0.83395 0.00000 0.00000 0.00034 0.00034 0.83429 D30 2.90918 0.00000 0.00000 0.00033 0.00033 2.90951 Item Value Threshold Converged? 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LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:46:00 2018.